Gaussian 09 GINC-KIMIK2070 CBGUSER 000296853 EM64L-G09RevD.01 22-Apr-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 200.10399999999993 0 1 AuxInfo=1/0/N:14,15,9,8,10,7,11,12,13,6,1,4,5,2,3/E:(1,2)(8,9)(12,13)(14,15)/CRV:7.3,8.3,9.3,11.1,12.1,13.1/rA:29O1OOO1O1CCCCCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s1s6s10;s2s4s6;s3s5s6;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19251.inp" -scrdir="/scratch/" chk=000296853.chk nprocshared=4 mem=3GB #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 000296853 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 14 14 15 15 15 11 12 14 13 15 12 13 7 11 12 13 8 16 17 9 18 19 10 20 21 11 22 23 24 25 26 27 28 29 1.2018 1.3712 1.4563 1.3749 1.456 1.2065 1.2041 1.547 1.5625 1.5278 1.5293 1.5312 1.1098 1.112 1.5333 1.1085 1.1081 1.5314 1.1079 1.1088 1.505 1.1167 1.1102 1.0952 1.0947 1.0954 1.0948 1.0952 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 7 7 7 11 11 12 6 6 6 8 8 16 7 7 7 9 9 18 8 8 8 10 10 20 9 9 9 11 11 22 1 1 6 2 2 4 3 3 5 2 2 2 24 24 25 3 3 3 27 27 28 2 3 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 14 14 14 15 15 15 15 15 15 14 15 11 12 13 12 13 13 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 6 10 10 4 6 6 5 6 6 24 25 26 25 26 26 27 28 29 28 29 29 116.5656 116.0898 107.7784 109.2777 111.5048 109.5975 109.5859 109.0722 111.823 109.1717 108.8714 110.5518 110.4488 105.7776 111.6241 110.3005 109.4031 109.9741 109.8207 105.5376 111.5821 110.031 110.0456 109.4621 109.7034 105.8544 111.0303 110.8226 110.6971 108.904 109.7827 105.4427 121.0667 124.5065 114.4134 122.7642 109.1702 128.0189 122.6254 109.2875 128.0861 102.4224 110.4071 108.4364 112.2758 111.8861 111.0323 110.0408 108.8755 102.418 110.8852 112.2293 112.0315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 12 15 15 13 13 13 11 11 11 12 12 12 13 13 13 7 7 12 12 13 13 7 7 11 11 13 13 7 7 11 11 12 12 6 6 6 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 9 9 22 22 23 23 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 14 14 14 13 13 15 15 15 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 4 6 24 25 26 5 6 27 28 29 8 16 17 8 16 17 8 16 17 1 10 1 10 1 10 2 4 2 4 2 4 3 5 3 5 3 5 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 1 6 1 6 1 6 -6.2617 176.0407 168.0061 48.2642 -73.5838 -4.2891 176.0487 53.4938 -68.2254 173.0097 -55.1462 -177.8015 67.1702 63.8861 -58.7691 -173.7975 -175.4582 61.8865 -53.1418 -123.5868 55.1424 117.585 -63.6858 -2.0737 176.6555 61.2354 -116.3069 179.1328 1.5905 -60.8941 121.5636 28.1537 -151.4849 -91.0902 89.2713 148.9296 -30.709 57.1719 -65.4052 178.9302 179.0373 56.4602 -59.2044 -64.2378 173.1851 57.5205 -54.8353 -176.5433 67.1892 67.9284 -53.7796 -170.047 -176.3521 61.9399 -54.3276 53.0128 -68.1573 175.213 175.0492 53.8791 -62.7506 -69.2088 169.6212 52.9915 123.9521 -54.7269 -113.7569 67.5641 1.2219 -177.4572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6613 LenP2D= 22397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.61D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00212 0.00475 0.00585 0.00619 0.00841 0.00949 0.01750 0.02016 0.02083 0.02462 0.03493 0.04009 0.04098 0.04326 0.04462 0.04643 0.04820 0.05036 0.05542 0.05820 0.06682 0.07071 0.07874 0.08117 0.08126 0.08219 0.09013 0.09258 0.10188 0.10210 0.10278 0.10571 0.10664 0.12045 0.12801 0.15722 0.15945 0.15966 0.16006 0.16032 0.16153 0.16258 0.16896 0.21271 0.24108 0.24719 0.25001 0.25062 0.25399 0.25622 0.26052 0.27110 0.28254 0.28390 0.28745 0.29392 0.30130 0.31493 0.32170 0.32350 0.32612 0.32659 0.32732 0.32775 0.32816 0.32880 0.33550 0.34204 0.34218 0.34237 0.34268 0.34275 0.34789 0.37498 0.43969 0.48548 0.50627 0.81908 1.01971 1.03828 RFO step: Lambda=-8.70139677D-08. 1 2 3 0.00146955 0.00000272 0.00000000 0.00000263 0.00000010 0.00000010 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 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 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 2.36957 2.62277 2.80514 2.62318 2.80474 2.36167 2.35924 2.96499 2.96423 2.91993 2.91242 2.91776 2.08540 2.08748 2.91974 2.09540 2.09084 2.94077 2.08953 2.09379 2.87320 2.09230 2.08486 2.07588 2.08391 2.08309 2.08383 2.08312 2.07619 2.02094 2.01225 1.89121 1.92747 1.97076 1.91207 1.88990 1.87167 1.94897 1.89274 1.88107 1.93904 1.92040 1.87929 1.94211 1.92323 1.90149 1.91655 1.91845 1.86020 1.94528 1.93070 1.90916 1.90252 1.90593 1.86850 1.94860 1.91013 1.94767 1.87745 1.88763 1.89013 2.11377 2.15230 2.01614 2.15499 1.91913 2.20905 2.15907 1.93551 2.18787 1.82766 1.92566 1.91183 1.94469 1.94101 1.91158 1.92335 1.91251 1.82827 1.91113 1.94431 1.94287 -0.10286 3.04404 3.11209 1.01763 -1.08802 -0.08511 3.01732 1.04498 -1.05909 3.13815 -0.95430 -3.09653 1.15685 1.14006 -1.00218 -3.03198 -3.04772 1.09323 -0.93658 -2.18297 0.91266 1.99626 -1.19130 -0.03968 3.05594 0.99335 -2.14274 3.07512 -0.06097 -1.16064 1.98645 0.67293 -2.50861 -1.42125 1.68040 2.80006 -0.38147 1.02376 -1.10647 -3.14152 3.13933 1.00910 -1.02595 -1.06433 3.08862 1.05357 -0.97637 -3.09611 1.13303 1.15773 -0.96200 -3.01605 -3.08434 1.07911 -0.97494 0.90183 -1.17476 3.01663 3.03786 0.96128 -1.13052 -1.20947 2.99713 0.90534 2.19631 -0.89818 -1.99098 1.19771 0.04699 -3.04751 0.00010 -0.00001 0.00004 -0.00006 0.00006 -0.00002 -0.00001 0.00007 -0.00005 -0.00005 0.00003 -0.00001 0.00000 -0.00001 0.00000 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0.00057 0.00025 0.00091 0.00058 0.00056 0.00023 0.00142 0.00175 0.00109 0.00143 0.00115 0.00148 -0.00053 -0.00069 -0.00023 -0.00039 -0.00053 -0.00069 0.00021 0.00029 0.00020 0.00028 0.00035 0.00026 0.00022 0.00029 0.00020 -0.00009 -0.00002 -0.00013 -0.00012 -0.00004 -0.00016 -0.00008 0.00000 -0.00012 -0.00001 0.00016 -0.00013 -0.00009 0.00008 -0.00021 -0.00001 0.00017 -0.00012 -0.00052 -0.00018 -0.00074 -0.00041 -0.00036 -0.00002 0.00011 -0.00001 0.00009 -0.00007 0.00013 0.00004 0.00003 0.00021 -0.00013 -0.00010 0.00008 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00015 0.00000 -0.00001 -0.00008 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00007 -0.00012 -0.00019 -0.00004 0.00004 0.00008 0.00023 -0.00002 -0.00006 -0.00003 0.00004 0.00002 0.00005 0.00002 0.00003 -0.00002 -0.00003 0.00004 -0.00004 0.00000 0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00008 -0.00008 -0.00002 0.00018 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00004 0.00004 -0.00008 0.00006 0.00003 -0.00009 0.00000 -0.00008 0.00014 -0.00005 0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00001 0.00013 -0.00007 0.00234 0.00244 0.00243 0.00005 0.00007 0.00005 0.00003 0.00005 -0.00013 -0.00013 -0.00015 -0.00027 -0.00027 -0.00028 -0.00013 -0.00013 -0.00014 0.00053 0.00034 0.00081 0.00062 0.00046 0.00026 0.00004 -0.00016 -0.00020 -0.00040 0.00006 -0.00015 -0.00074 -0.00071 -0.00061 -0.00059 -0.00084 -0.00081 -0.00005 -0.00005 0.00000 -0.00011 -0.00011 -0.00006 0.00000 0.00000 0.00004 0.00010 0.00009 0.00007 0.00014 0.00012 0.00010 0.00009 0.00008 0.00006 0.00002 -0.00010 -0.00005 0.00006 -0.00006 -0.00001 0.00003 -0.00008 -0.00003 -0.00049 -0.00030 -0.00053 -0.00033 -0.00042 -0.00022 0.00013 0.00008 0.00003 -0.00010 0.00009 -0.00004 -0.00002 0.00022 -0.00016 -0.00029 -0.00011 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00025 -0.00001 -0.00003 -0.00019 -0.00002 -0.00004 -0.00002 -0.00002 -0.00002 -0.00004 -0.00002 -0.00002 -0.00001 0.00007 -0.00036 -0.00045 0.00016 0.00025 -0.00010 0.00052 -0.00005 0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00001 0.00005 -0.00003 -0.00009 0.00004 0.00003 -0.00005 0.00001 0.00004 -0.00003 -0.00005 0.00009 -0.00025 -0.00018 -0.00007 0.00017 0.00003 0.00033 -0.00016 -0.00006 0.00020 -0.00011 -0.00004 0.00015 -0.00004 0.00009 -0.00006 -0.00006 -0.00009 0.00015 -0.00001 0.00006 -0.00004 -0.00001 -0.00013 -0.00004 0.00004 0.00007 0.00006 0.00005 0.00017 0.00292 0.00301 0.00303 -0.00025 -0.00038 -0.00061 -0.00057 -0.00055 -0.00027 -0.00028 -0.00032 -0.00045 -0.00047 -0.00050 0.00000 -0.00001 -0.00005 0.00110 0.00058 0.00172 0.00120 0.00102 0.00050 0.00146 0.00159 0.00090 0.00103 0.00120 0.00133 -0.00126 -0.00140 -0.00085 -0.00098 -0.00137 -0.00150 0.00016 0.00024 0.00020 0.00017 0.00025 0.00020 0.00021 0.00029 0.00025 0.00001 0.00007 -0.00006 0.00002 0.00008 -0.00006 0.00002 0.00008 -0.00006 0.00001 0.00007 -0.00018 -0.00003 0.00002 -0.00022 0.00003 0.00009 -0.00016 -0.00101 -0.00048 -0.00127 -0.00074 -0.00078 -0.00025 2.36970 2.62285 2.80518 2.62308 2.80483 2.36163 2.35922 2.96521 2.96408 2.91964 2.91232 2.91777 2.08540 2.08748 2.91975 2.09538 2.09083 2.94102 2.08951 2.09376 2.87301 2.09228 2.08481 2.07587 2.08389 2.08307 2.08380 2.08310 2.07617 2.02094 2.01232 1.89085 1.92702 1.97092 1.91232 1.88981 1.87219 1.94892 1.89275 1.88106 1.93907 1.92039 1.87931 1.94212 1.92328 1.90146 1.91645 1.91849 1.86023 1.94524 1.93071 1.90920 1.90250 1.90588 1.86859 1.94835 1.90995 1.94759 1.87762 1.88766 1.89045 2.11361 2.15223 2.01634 2.15489 1.91909 2.20920 2.15904 1.93560 2.18781 1.82759 1.92557 1.91198 1.94468 1.94107 1.91153 1.92334 1.91238 1.82823 1.91116 1.94438 1.94293 -0.10281 3.04421 3.11501 1.02065 -1.08499 -0.08536 3.01694 1.04437 -1.05966 3.13760 -0.95457 -3.09682 1.15653 1.13960 -1.00265 -3.03249 -3.04772 1.09321 -0.93663 -2.18186 0.91324 1.99798 -1.19010 -0.03867 3.05644 0.99481 -2.14115 3.07602 -0.05994 -1.15944 1.98779 0.67166 -2.51001 -1.42209 1.67942 2.79870 -0.38298 1.02393 -1.10623 -3.14132 3.13950 1.00934 -1.02574 -1.06412 3.08891 1.05382 -0.97636 -3.09603 1.13297 1.15775 -0.96192 -3.01611 -3.08433 1.07919 -0.97500 0.90183 -1.17469 3.01645 3.03783 0.96130 -1.13074 -1.20944 2.99722 0.90518 2.19530 -0.89866 -1.99225 1.19697 0.04620 -3.04776 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000017 0.009335 0.001470 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.718122e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 14 14 15 15 15 11 12 14 13 15 12 13 7 11 12 13 8 16 17 9 18 19 10 20 21 11 22 23 24 25 26 27 28 29 1.2539 1.3879 1.4844 1.3881 1.4842 1.2497 1.2485 1.569 1.5686 1.5452 1.5412 1.544 1.1035 1.1046 1.5451 1.1088 1.1064 1.5562 1.1057 1.108 1.5204 1.1072 1.1033 1.0985 1.1028 1.1023 1.1027 1.1023 1.0987 -DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 12 13 7 7 7 11 11 12 6 6 6 8 8 16 7 7 7 9 9 18 8 8 8 10 10 20 9 9 9 11 11 22 1 1 6 2 2 4 3 3 5 2 2 2 24 24 25 3 3 3 27 27 28 2 3 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 14 14 14 15 15 15 15 15 15 14 15 11 12 13 12 13 13 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 6 10 10 4 6 6 5 6 6 24 25 26 25 26 26 27 28 29 28 29 29 115.7915 115.2936 108.3586 110.4358 112.9162 109.5534 108.2835 107.2386 111.6678 108.446 107.7773 111.0986 110.0311 107.6752 111.2745 110.193 108.9473 109.81 109.919 106.5816 111.4566 110.6212 109.387 109.0066 109.2019 107.057 111.6463 109.4423 111.5931 107.5698 108.1531 108.2962 121.11 123.3177 115.5163 123.4721 109.9581 126.5691 123.7056 110.8966 125.356 104.7169 110.332 109.5398 111.4227 111.2116 109.5252 110.1999 109.5785 104.7521 109.4995 111.4006 111.3185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 12 12 12 15 15 13 13 13 11 11 11 12 12 12 13 13 13 7 7 12 12 13 13 7 7 11 11 13 13 7 7 11 11 12 12 6 6 6 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 9 9 22 22 23 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 12 12 14 14 14 13 13 15 15 15 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 4 6 24 25 26 5 6 27 28 29 8 16 17 8 16 17 8 16 17 1 10 1 10 1 10 2 4 2 4 2 4 3 5 3 5 3 5 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 1 6 1 6 1 -5.8932 174.4104 178.3098 58.3062 -62.3388 -4.8766 172.8796 59.8731 -60.6813 179.8027 -54.6775 -177.4184 66.2824 65.3204 -57.4205 -173.7197 -174.6218 62.6374 -53.6618 -125.0747 52.2916 114.3773 -68.2564 -2.2737 175.0926 56.9149 -122.7698 176.1915 -3.4932 -66.4999 113.8154 38.556 -143.7327 -81.4314 96.2799 160.4319 -21.8569 58.6572 -63.3962 -179.9957 179.8705 57.8171 -58.7824 -60.9817 176.9648 60.3654 -55.942 -177.3939 64.9179 66.3332 -55.1187 -172.807 -176.7199 61.8282 -55.86 51.6708 -67.3088 172.8401 174.0566 55.0771 -64.7741 -69.2973 171.7231 51.872 125.8395 -51.4621 -114.0746 68.6239 2.692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.10399999999993 AuxInfo=1/0/N:14,15,9,8,10,7,11,12,13,6,1,4,5,2,3/E:(1,2)(8,9)(12,13)(14,15)/CRV:7.3,8.3,9.3,11.1,12.1,13.1/rA:29O1OOO1O1CCCCCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s1s6s10;s2s4s6;s3s5s6;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.586335 0.000000 3.273363 3.808989 0.000000 3.700477 2.264193 4.688534 0.000000 3.267430 3.097613 2.263914 3.689535 0.000000 2.413264 2.364372 2.370275 2.461795 2.461754 0.000000 3.457878 2.860730 2.639565 3.464616 3.664359 1.547003 0.000000 4.042908 3.559161 4.119421 3.568206 4.958930 2.549314 1.531217 0.000000 3.476772 4.576415 4.638852 3.849462 5.403187 3.001807 2.534972 1.533307 0.000000 2.399741 4.322637 4.489787 3.012734 4.691295 2.578832 2.966424 2.534525 1.531440 0.000000 1.201819 3.730623 3.195322 2.843404 3.293362 1.562500 2.512118 2.922717 2.502921 1.505014 0.000000 3.430330 1.371225 3.625291 1.206505 2.882672 1.527790 2.507581 3.027103 3.637968 3.078089 2.525254 0.000000 2.726900 2.843370 1.374920 3.479510 1.204073 1.529296 2.542930 3.904212 4.383938 3.895037 2.526298 2.489939 0.000000 5.771560 1.456292 5.199892 2.693835 4.137795 3.728403 4.234629 4.665816 5.661963 5.341424 4.929271 2.405652 4.164581 0.000000 4.233150 4.871463 1.456036 5.879505 2.681935 3.729901 4.071833 5.563289 6.052860 5.829171 4.445220 4.841562 2.402346 6.140562 0.000000 4.388160 2.510307 2.824073 3.814133 3.786194 2.179999 1.109764 2.183869 3.500420 3.983690 3.483476 2.728962 2.797982 3.812068 4.102520 0.000000 3.457935 3.828613 2.276826 4.423297 3.925819 2.177735 1.111983 2.184232 2.828492 3.373371 2.790765 3.466580 2.724519 5.248595 3.617425 1.771768 0.000000 4.561653 3.144384 4.746743 3.056848 5.166013 2.846932 2.179709 1.108488 2.177375 2.850504 3.365879 2.720796 4.270935 3.978844 6.182010 2.506323 3.102788 0.000000 4.975665 4.321268 4.665353 4.611079 5.811254 3.504178 2.167934 1.108120 2.175135 3.491477 3.925630 4.021214 4.703971 5.375337 6.045776 2.509847 2.498528 1.764865 0.000000 4.403151 5.280099 5.735649 4.362666 6.414036 3.994408 3.493334 2.177657 1.107893 2.168719 3.456188 4.368739 5.435982 6.190986 7.156134 4.339013 3.844715 2.477496 2.527193 0.000000 3.530805 5.319482 4.566184 4.770338 5.700343 3.456879 2.846113 2.178547 1.108830 2.172521 2.828763 4.422327 4.606572 6.528258 5.887906 3.849780 2.689794 3.092180 2.478987 1.768657 0.000000 3.070925 4.048521 5.101391 2.325016 4.890157 2.882089 3.431563 2.868297 2.192778 1.116732 2.145040 2.784758 4.265628 4.807832 6.444782 4.279456 4.102784 2.737541 3.876327 2.484731 3.102131 0.000000 2.562256 5.376122 5.201005 3.873230 5.400936 3.531139 3.962435 3.500265 2.186227 1.110181 2.151411 4.081634 4.675368 6.357056 6.441352 5.023080 4.181244 3.869269 4.336554 2.536507 2.478375 1.771958 0.000000 6.569019 2.001618 5.494197 3.718440 4.661643 4.357798 4.586011 5.078188 6.267044 6.149695 5.711736 3.244703 4.653802 1.095212 6.338599 3.914512 5.542772 4.417848 5.608951 6.796287 7.077300 5.699908 7.209760 0.000000 6.000868 2.104949 5.882032 2.512107 4.910145 4.071511 4.494413 4.562896 5.459115 5.163619 5.057952 2.624888 4.822629 1.094668 6.956707 4.206433 5.582609 3.685965 5.268584 5.806318 6.434267 4.458695 6.144806 1.818434 0.000000 5.853798 2.080768 5.434958 2.891383 3.938497 4.096073 4.906040 5.468837 6.310612 5.752668 5.185772 2.774973 4.273377 1.095376 6.212249 4.576245 5.856891 4.850531 6.272406 6.889407 7.155318 5.190141 6.686711 1.814861 1.805223 0.000000 4.909237 4.685484 2.100302 5.962457 2.564405 4.082573 4.506835 6.034999 6.693427 6.427264 5.030769 4.907882 2.646709 5.795673 1.094831 4.313151 4.260401 6.501610 6.535448 7.778986 6.666096 6.897858 7.128013 5.887164 6.720718 5.775036 0.000000 3.958465 5.458319 2.086004 6.117217 2.796015 4.079606 4.673836 6.089815 6.337616 5.908405 4.460682 5.215419 2.735271 6.701049 1.095241 4.898984 4.203737 6.729115 6.668873 7.442954 6.124804 6.555835 6.363281 7.030486 7.480106 6.649879 1.803652 0.000000 4.888516 5.555469 2.000976 6.668471 3.721583 4.365717 4.350033 5.791787 6.315694 6.321789 5.052151 5.581462 3.249682 6.866547 1.094690 4.328559 3.678195 6.521873 6.089411 7.400385 6.001372 7.037701 6.914846 6.963308 7.660400 7.055044 1.817642 1.815871 0.000000 0.6892863 0.6037758 0.4385541 -10.04113 -10.03170 -9.99828 -9.95451 -9.94818 -9.94598 -9.91024 -9.90706 -9.90440 -9.90183 -1.04528 -1.03347 -0.99581 -0.96222 -0.95237 -0.78508 -0.72794 -0.67929 -0.67405 -0.65560 -0.59134 -0.54763 -0.53761 -0.51696 -0.49339 -0.47996 -0.45183 -0.43801 -0.43067 -0.42157 -0.41796 -0.41206 -0.40277 -0.39511 -0.39258 -0.38057 -0.37501 -0.36483 -0.35995 -0.35364 -0.34847 -0.32542 -0.31622 -0.30943 -0.30455 -0.29394 -0.28938 -0.26922 -0.26128 -0.24357 -0.23402 -0.20783 -0.06455 -0.05364 -0.04050 0.04179 0.05460 0.08352 0.09253 0.09665 0.10537 0.11279 0.12179 0.13978 0.14259 0.15093 0.15304 0.16173 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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 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 O 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13246 0.85918 0.97836 0.83264 1.22910 1.13083 1.04494 0.31457 0.33147 0.27499 1.13233 0.85931 0.94781 0.88380 1.24136 0.99542 1.20642 0.43569 0.14981 0.40362 1.13234 0.85931 0.94935 0.87908 1.01872 1.22085 1.20252 0.18908 0.41661 0.39347 1.13244 0.85920 0.97286 0.83760 1.05183 1.29156 1.07143 0.27539 0.41617 0.28308 1.13245 0.85919 0.97528 0.83253 1.26316 1.06664 1.08185 0.35997 0.30584 0.30273 1.17425 0.81368 0.72091 0.64206 0.86225 0.86950 0.90779 0.00701 0.00816 -0.03112 1.17427 0.81414 0.72074 0.66902 0.89263 0.94071 0.83374 0.07416 0.25638 0.10422 1.17426 0.81422 0.72045 0.63883 0.87092 0.89326 0.90718 0.09523 0.13014 0.17618 1.17428 0.81427 0.72377 0.61920 0.92432 0.89435 0.84608 0.20876 0.14940 0.04699 1.17421 0.81415 0.72205 0.66445 0.87258 0.93788 0.89300 0.12516 0.22912 0.10858 1.17461 0.81368 0.79422 0.33437 0.91307 0.79304 0.76544 0.04872 0.11561 0.10852 1.17453 0.81383 0.79947 0.24763 0.81811 0.86848 0.79164 0.13506 0.05313 0.12013 1.17452 0.81381 0.80096 0.21332 0.90857 0.78360 0.78551 0.06816 0.12752 0.12705 1.17433 0.81429 0.75358 0.67133 0.95103 0.71397 0.98360 0.17115 0.07536 0.19789 1.17434 0.81430 0.75411 0.66487 0.67296 0.98831 0.98672 0.05199 0.19097 0.20052 0.50948 0.24407 0.50630 0.24118 0.51456 0.27277 0.51285 0.26991 0.51383 0.26670 0.51302 0.27299 0.49896 0.22279 0.50752 0.25446 0.51475 0.25123 0.51208 0.24494 0.51279 0.23737 0.51242 0.24489 0.51275 0.23890 0.51551 0.25462 1.0363 -0.6574 4.4301 4.5970 -78.8483 -80.5052 -94.2085 -1.0500 -2.6533 0.5902 5.6723 4.0154 -9.6878 -1.0500 -2.6533 0.5902 -47.0945 -56.1968 4.9318 14.2320 15.7744 15.2498 -0.4063 -5.0366 10.7972 -5.5323 -1505.5800 -1257.4204 -620.1905 -53.3418 -38.1154 -42.7493 4.9216 -2.0276 13.4184 -503.8193 -389.4738 -348.6754 -15.8873 -3.5232 2.4588 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.10399999999993 AuxInfo=1/0/N:14,15,9,8,10,7,11,12,13,6,1,4,5,2,3/E:(1,2)(8,9)(12,13)(14,15)/CRV:7.3,8.3,9.3,11.1,12.1,13.1/rA:29O1OOO1O1CCCCCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s1s6s10;s2s4s6;s3s5s6;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.663206 0.000000 3.121414 4.008637 0.000000 3.690213 2.324102 4.718823 0.000000 3.349674 3.060914 2.325711 3.554308 0.000000 2.462802 2.403711 2.414189 2.500079 2.482072 0.000000 3.543340 2.890949 2.801267 3.580290 3.709606 1.569007 0.000000 4.132905 3.585912 4.257795 3.733467 5.000700 2.575790 1.544013 0.000000 3.565296 4.633598 4.672575 4.027570 5.472707 3.036211 2.549969 1.545060 0.000000 2.445086 4.399144 4.453271 3.147760 4.757603 2.612844 2.997810 2.562806 1.556188 0.000000 1.253925 3.769122 3.117276 2.855404 3.343775 1.568606 2.544141 2.956113 2.545389 1.520430 0.000000 3.469264 1.387911 3.699628 1.249743 2.798582 1.545161 2.557788 3.097630 3.731340 3.167651 2.543704 0.000000 2.728434 2.909619 1.388129 3.451145 1.248455 1.541188 2.592337 3.953895 4.422360 3.918365 2.520442 2.484801 0.000000 5.838601 1.484418 5.400985 2.741569 4.051529 3.784079 4.311095 4.751676 5.771112 5.450709 4.976843 2.433641 4.221337 0.000000 4.050569 5.082955 1.484202 5.862417 2.733801 3.784613 4.262931 5.737648 6.112122 5.793159 4.372326 4.900999 2.426990 6.341837 0.000000 4.454397 2.521075 3.062696 3.915316 3.794674 2.185248 1.103546 2.197385 3.515244 4.012199 3.499296 2.756846 2.843727 3.881210 4.380904 0.000000 3.520179 3.858252 2.414600 4.501577 3.995557 2.177239 1.104644 2.184637 2.804565 3.358857 2.797265 3.494656 2.762966 5.319222 3.810826 1.782778 0.000000 4.611253 3.157326 4.889455 3.216783 5.162741 2.851409 2.189849 1.108837 2.185854 2.858937 3.361264 2.773034 4.303295 4.061041 6.353609 2.530356 3.103354 0.000000 5.075511 4.328126 4.836229 4.774819 5.851294 3.526517 2.171990 1.106425 2.185452 3.520568 3.965206 4.080775 4.755309 5.448037 6.271460 2.516081 2.510783 1.775931 0.000000 4.476160 5.343781 5.775506 4.564477 6.476211 4.029521 3.512774 2.193906 1.105731 2.182926 3.487889 4.472052 5.474846 6.315979 7.217779 4.364224 3.825766 2.502367 2.545449 0.000000 3.614998 5.348869 4.538350 4.913495 5.759735 3.462672 2.829071 2.179761 1.107984 2.187131 2.864278 4.485119 4.611370 6.609869 5.896160 3.831108 2.632552 3.095485 2.489439 1.780165 0.000000 3.095713 4.121338 5.084564 2.485630 4.932653 2.903721 3.443151 2.863416 2.189668 1.107199 2.133995 2.874980 4.286097 4.919830 6.421361 4.292835 4.072647 2.715308 3.870105 2.480685 3.096321 0.000000 2.553389 5.442175 5.069280 3.988114 5.444891 3.536785 3.970884 3.526330 2.214173 1.103258 2.138718 4.154519 4.653853 6.460536 6.293773 5.029750 4.134897 3.886363 4.368509 2.573770 2.496969 1.791652 0.000000 6.669187 2.058819 5.766212 3.802478 4.559355 4.458921 4.740437 5.262008 6.459047 6.319237 5.805147 3.308954 4.733776 1.098511 6.610579 4.073318 5.693943 4.610340 5.791657 7.012879 7.239018 5.865316 7.366678 0.000000 6.131623 2.134741 6.101206 2.671373 4.878933 4.167416 4.585823 4.662201 5.605252 5.328789 5.160761 2.716837 4.916375 1.102757 7.173207 4.271526 5.666691 3.778471 5.340943 5.968699 6.556529 4.632239 6.319957 1.818711 0.000000 5.842489 2.124426 5.592199 2.785978 3.835741 4.109257 4.955656 5.507618 6.353964 5.780875 5.163294 2.733537 4.307508 1.102326 6.369499 4.639975 5.903013 4.874533 6.309983 6.940350 7.177321 5.216769 6.701796 1.816067 1.801042 0.000000 4.843952 4.940205 2.132863 6.039509 2.685621 4.173399 4.649479 6.182924 6.765510 6.465740 5.036401 5.031463 2.717419 6.058893 1.102718 4.518723 4.363466 6.674266 6.694984 7.860495 6.663323 6.968254 7.074885 6.182765 6.995033 6.044571 0.000000 3.769385 5.518479 2.124738 5.923763 2.747263 4.088582 4.864211 6.255999 6.420892 5.855119 4.376081 5.140652 2.713584 6.702500 1.102339 5.133974 4.468981 6.836969 6.909599 7.513670 6.219962 6.465096 6.215037 7.093070 7.511720 6.573700 1.800735 0.000000 4.623034 5.898835 2.059219 6.732338 3.797612 4.469229 4.644812 6.067467 6.400524 6.269680 4.956701 5.729619 3.305527 7.221845 1.098671 4.775341 3.961077 6.816020 6.449247 7.494132 6.007240 7.019701 6.705859 7.435421 8.022315 7.343660 1.818572 1.817370 0.000000 0.6654757 0.5968398 0.4248475 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6597 LenP2D= 22255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.73D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -764.265833518146 -764.368555302058 -0.102721783911 -764.474375984569 -0.105820682512 -763.810672181783 0.663703802786 -764.570139444825 -0.759467263041 -764.617612116488 -0.047472671663 -764.626493061507 -0.008880945019 -764.626899045889 -0.000405984382 -764.626927494317 -0.000028448428 -764.626932870398 -0.000005376082 -764.627121005368 -0.000188134969 -764.627121078542 -0.000000073174 -764.627121157381 -0.000000078839 -764.627121276369 -0.000000118988 -764.627121280675 -0.000000004306 -764.627121280716 -0.000000000041 -764.627121280769 -0.000000000052 -764.627121280786 -0.000000000018 -764.627121281 18 7.620403781170e+02 -3.998058202849e+03 1.367591852693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.07696237e-01 -2.58654144e-01 1.74295448e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.052138193 0.037563181 -0.050141972 -0.012101757 0.003385221 0.011663955 0.005789033 0.010479793 0.008849317 0.045712197 -0.006712225 -0.050075197 -0.024635510 -0.043147482 -0.047328932 0.000552929 0.002381083 -0.001184342 -0.003498215 0.002267481 0.016787713 0.005019614 -0.001378805 0.007506163 0.009166804 0.005953867 0.007930150 0.015050967 0.003941860 -0.014865610 0.041917626 -0.036296718 0.039482854 -0.036680152 0.009662190 0.035919390 0.027584580 0.030531757 0.036174084 -0.002292696 -0.005127928 0.005542012 -0.002694108 0.003920541 0.004332149 0.000721451 0.001752909 -0.003060746 0.004134564 -0.002697247 -0.003158134 0.000419901 -0.000318123 -0.001299913 -0.001077052 -0.000004606 -0.000600641 -0.000588182 -0.000340538 -0.000560823 -0.001512197 -0.000975962 0.000063962 -0.005159269 0.002669931 0.004883713 -0.004654145 -0.001423375 0.001776462 0.001948121 -0.006814879 -0.000343572 0.004927726 -0.002253017 -0.001406091 0.000480677 -0.004876477 -0.003660901 -0.004314264 -0.003847602 -0.000485738 -0.004996702 0.000869710 -0.003513780 -0.007083746 0.000835459 0.000774465 0.052138193 0.018065905 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -764.642362572619 -764.642388107754 -0.000025535134 -764.642387824984 0.000000282770 -764.642388207491 -0.000000382508 -764.642388236797 -0.000000029306 -764.642388244991 -0.000000008194 -764.642388245225 -0.000000000234 -764.642388245248 -0.000000000023 -764.642388245268 -0.000000000020 -764.642388245 9 7.611460463618e+02 -3.967815298147e+03 1.353115308596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 O 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13256 0.85911 0.98128 0.85950 1.20285 1.12853 1.03132 0.32540 0.35340 0.29611 1.13240 0.85927 0.95119 0.89626 1.24054 0.98515 1.19090 0.44581 0.16442 0.39488 1.13240 0.85927 0.95176 0.89441 1.00701 1.19557 1.21400 0.19722 0.39358 0.41891 1.13254 0.85913 0.97693 0.85776 1.03280 1.28927 1.05402 0.31372 0.42932 0.27144 1.13254 0.85912 0.97831 0.85430 1.26946 1.06289 1.04241 0.38528 0.30241 0.32426 1.17431 0.81370 0.72048 0.65786 0.85390 0.86064 0.89817 -0.00593 0.00692 -0.01789 1.17429 0.81416 0.72209 0.67519 0.88590 0.94301 0.83000 0.08361 0.23658 0.11245 1.17428 0.81424 0.72109 0.64255 0.86506 0.88966 0.90748 0.09723 0.12476 0.17252 1.17430 0.81427 0.72374 0.63002 0.92383 0.89043 0.83791 0.20486 0.14203 0.05530 1.17424 0.81415 0.72402 0.66283 0.86625 0.93566 0.88909 0.12180 0.22537 0.10971 1.17471 0.81372 0.79470 0.36712 0.89529 0.78034 0.74807 0.04469 0.11641 0.11163 1.17463 0.81384 0.79982 0.28050 0.78443 0.85206 0.79384 0.15129 0.05727 0.10033 1.17462 0.81383 0.80153 0.24869 0.89165 0.78166 0.76032 0.05789 0.10803 0.14188 1.17437 0.81431 0.75235 0.67770 0.94690 0.70659 0.97509 0.17501 0.08174 0.19720 1.17437 0.81431 0.75240 0.67575 0.66288 0.98241 0.98314 0.05783 0.19268 0.20277 0.51111 0.24286 0.50969 0.24336 0.51368 0.27462 0.51300 0.26929 0.51412 0.26604 0.51310 0.27500 0.50356 0.22602 0.50916 0.25005 0.51283 0.25161 0.50965 0.24932 0.50882 0.23650 0.50960 0.24785 0.50871 0.23710 0.51318 0.25457 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 O O O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.170054 -0.260805 -0.264133 -0.216919 -0.210985 0.037863 -0.477272 -0.408874 -0.396713 -0.523132 0.153326 0.191991 0.219893 -0.501248 -0.498545 0.246022 0.246953 0.211693 0.217718 0.219846 0.211904 0.270424 0.240791 0.235563 0.241026 0.254675 0.242547 0.254195 0.232252 0.00000 4.87078738e-01 -1.59824174e-01 1.76455724e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2380 -0.4062 4.4851 4.6705 -77.0031 -80.1577 -94.5834 -1.8115 -1.8158 0.3696 6.9116 3.7571 -10.6687 -1.8115 -1.8158 0.3696 -49.8702 -57.5820 -1.1420 19.1857 18.8975 11.0002 -0.5265 -2.3459 9.1118 -5.6457 -1487.9119 -1291.2870 -620.8866 -55.9570 -48.7129 -39.5562 -4.7190 -8.7775 4.5482 -517.1118 -393.8924 -360.8617 -14.7336 -11.8211 12.5905 0 -764.6423882 4.185E-9 4.124E-5 5.1386204,2.7932757,-7.9318961,-1.346783,-1.3500341,0.2747913 C01 [X(C10H14O5)] 0.4870787 -0.1598242 1.7645572 @ -0.000068686 0.000053277 -0.000050644 0.000016927 0.000032102 -0.000006161 0.000067676 -0.000052842 -0.000058842 -0.000005630 0.000011831 0.000018424 0.000003685 0.000010350 -0.000004852 -0.000019480 -0.000061327 -0.000181673 0.000025905 0.000025695 0.000075658 -0.000012208 -0.000003949 -0.000004779 0.000016179 0.000012646 0.000069950 -0.000056718 -0.000029709 -0.000107831 0.000117050 -0.000064033 0.000131747 -0.000002330 0.000045143 0.000035675 -0.000043181 0.000062200 0.000069135 0.000002531 -0.000041354 -0.000010845 -0.000080050 -0.000000614 0.000001347 -0.000002172 -0.000002380 -0.000003247 0.000005187 -0.000003498 -0.000002018 0.000004146 -0.000001835 0.000003318 -0.000003339 -0.000009341 0.000007729 0.000000056 -0.000002310 0.000007880 0.000001886 -0.000005641 -0.000000469 0.000015324 0.000007352 0.000025907 0.000003662 0.000000651 0.000014064 -0.000006021 -0.000001941 -0.000008780 -0.000008716 0.000001735 0.000002033 0.000006103 0.000001714 -0.000003700 0.000008458 0.000008552 -0.000011633 0.000011006 0.000008752 -0.000000785 0.000002748 -0.000001225 -0.000006607 200.10399999999993 AuxInfo=1/0/N:14,15,9,8,10,7,11,12,13,6,1,4,5,2,3/E:(1,2)(8,9)(12,13)(14,15)/CRV:7.3,8.3,9.3,11.1,12.1,13.1/rA:29O1OOO1O1CCCCCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s1s6s10;s2s4s6;s3s5s6;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000296853 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.10399999999993 0 1 AuxInfo=1/0/N:14,15,9,8,10,7,11,12,13,6,1,4,5,2,3/E:(1,2)(8,9)(12,13)(14,15)/CRV:7.3,8.3,9.3,11.1,12.1,13.1/rA:29O1OOO1O1CCCCCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s1s6s10;s2s4s6;s3s5s6;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19961.inp" -scrdir="/scratch/" chk=000296853-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 000296853 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000235 0.000069 0.072370 0.015307 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.726422e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1088.9115448358 178 416 178 57 57 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 29 29 29 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 0 200.10399999999993 AuxInfo=1/0/N:14,15,9,8,10,7,11,12,13,6,1,4,5,2,3/E:(1,2)(8,9)(12,13)(14,15)/CRV:7.3,8.3,9.3,11.1,12.1,13.1/rA:29O1OOO1O1CCCCCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s1s6s10;s2s4s6;s3s5s6;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.663207 0.000000 3.121414 4.008637 0.000000 3.690214 2.324102 4.718823 0.000000 3.349675 3.060914 2.325711 3.554308 0.000000 2.462803 2.403711 2.414189 2.500079 2.482072 0.000000 3.543341 2.890949 2.801267 3.580290 3.709606 1.569007 0.000000 4.132906 3.585912 4.257794 3.733467 5.000700 2.575791 1.544012 0.000000 3.565296 4.633597 4.672574 4.027570 5.472707 3.036211 2.549969 1.545060 0.000000 2.445087 4.399145 4.453271 3.147760 4.757604 2.612845 2.997810 2.562806 1.556188 0.000000 1.253926 3.769121 3.117275 2.855404 3.343775 1.568605 2.544140 2.956112 2.545388 1.520430 0.000000 3.469264 1.387911 3.699628 1.249743 2.798582 1.545161 2.557787 3.097630 3.731340 3.167651 2.543704 0.000000 2.728435 2.909620 1.388128 3.451146 1.248455 1.541188 2.592337 3.953895 4.422359 3.918365 2.520441 2.484802 0.000000 5.838601 1.484418 5.400985 2.741568 4.051528 3.784078 4.311095 4.751675 5.771111 5.450708 4.976842 2.433640 4.221337 0.000000 4.050569 5.082955 1.484202 5.862417 2.733801 3.784612 4.262932 5.737648 6.112122 5.793159 4.372325 4.900999 2.426990 6.341837 0.000000 4.454397 2.521074 3.062696 3.915316 3.794674 2.185248 1.103547 2.197385 3.515244 4.012199 3.499295 2.756845 2.843727 3.881209 4.380904 0.000000 3.520180 3.858251 2.414600 4.501577 3.995557 2.177239 1.104644 2.184637 2.804565 3.358857 2.797264 3.494655 2.762965 5.319222 3.810826 1.782778 0.000000 4.611254 3.157326 4.889455 3.216783 5.162741 2.851410 2.189850 1.108837 2.185853 2.858937 3.361263 2.773034 4.303296 4.061040 6.353609 2.530356 3.103354 0.000000 5.075512 4.328125 4.836228 4.774819 5.851294 3.526517 2.171989 1.106425 2.185453 3.520568 3.965206 4.080774 4.755309 5.448036 6.271460 2.516081 2.510783 1.775930 0.000000 4.476160 5.343781 5.775505 4.564476 6.476211 4.029521 3.512773 2.193906 1.105731 2.182926 3.487889 4.472052 5.474845 6.315978 7.217778 4.364224 3.825765 2.502367 2.545450 0.000000 3.614999 5.348868 4.538350 4.913495 5.759736 3.462672 2.829070 2.179761 1.107984 2.187131 2.864278 4.485119 4.611370 6.609868 5.896160 3.831108 2.632552 3.095484 2.489440 1.780165 0.000000 3.095713 4.121338 5.084564 2.485630 4.932653 2.903721 3.443150 2.863415 2.189668 1.107199 2.133995 2.874980 4.286097 4.919829 6.421361 4.292835 4.072646 2.715308 3.870105 2.480685 3.096321 0.000000 2.553389 5.442175 5.069280 3.988114 5.444890 3.536785 3.970884 3.526330 2.214173 1.103258 2.138718 4.154518 4.653852 6.460535 6.293772 5.029750 4.134896 3.886362 4.368509 2.573770 2.496969 1.791652 0.000000 6.669188 2.058819 5.766212 3.802477 4.559354 4.458921 4.740437 5.262008 6.459047 6.319237 5.805147 3.308954 4.733776 1.098511 6.610579 4.073318 5.693943 4.610341 5.791657 7.012879 7.239018 5.865316 7.366678 0.000000 6.131624 2.134742 6.101207 2.671372 4.878933 4.167416 4.585824 4.662202 5.605252 5.328789 5.160761 2.716838 4.916376 1.102757 7.173208 4.271527 5.666691 3.778472 5.340943 5.968699 6.556530 4.632239 6.319958 1.818711 0.000000 5.842490 2.124427 5.592200 2.785978 3.835741 4.109257 4.955657 5.507618 6.353965 5.780875 5.163293 2.733538 4.307509 1.102327 6.369499 4.639975 5.903013 4.874533 6.309983 6.940350 7.177321 5.216769 6.701796 1.816067 1.801042 0.000000 4.843952 4.940205 2.132863 6.039509 2.685621 4.173398 4.649479 6.182924 6.765510 6.465740 5.036400 5.031463 2.717418 6.058893 1.102718 4.518722 4.363466 6.674266 6.694984 7.860494 6.663324 6.968254 7.074884 6.182764 6.995033 6.044571 0.000000 3.769384 5.518479 2.124737 5.923763 2.747264 4.088581 4.864211 6.255999 6.420892 5.855119 4.376080 5.140652 2.713583 6.702500 1.102339 5.133973 4.468981 6.836969 6.909599 7.513669 6.219962 6.465096 6.215036 7.093070 7.511721 6.573700 1.800736 0.000000 4.623034 5.898834 2.059219 6.732339 3.797612 4.469229 4.644811 6.067466 6.400523 6.269680 4.956700 5.729619 3.305526 7.221844 1.098672 4.775340 3.961077 6.816020 6.449246 7.494131 6.007240 7.019700 6.705859 7.435421 8.022315 7.343660 1.818572 1.817370 0.000000 C10H14O5 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 0 200.10399999999993 AuxInfo=1/0/N:14,15,9,8,10,7,11,12,13,6,1,4,5,2,3/E:(1,2)(8,9)(12,13)(14,15)/CRV:7.3,8.3,9.3,11.1,12.1,13.1/rA:29O1OOO1O1CCCCCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s1s6s10;s2s4s6;s3s5s6;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6654757 0.5968398 0.4248475 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= 7021 NPrTT= 35868 LenC2= 6597 LenP2D= 22255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.73D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -764.270695038890 -764.358894065847 -0.088199026957 -764.461569899610 -0.102675833763 -763.748251202771 0.713318696839 -764.590078815620 -0.841827612849 -764.624439316862 -0.034360501242 -764.641900814970 -0.017461498108 -764.642387843475 -0.000487028505 -764.642419110789 -0.000031267314 -764.642430447599 -0.000011336809 -764.642319996683 0.000110450916 -764.642319309444 0.000000687239 -764.642320308575 -0.000000999132 -764.642320331372 -0.000000022796 -764.642320338604 -0.000000007232 -764.642320339333 -0.000000000730 -764.642320339420 -0.000000000087 -764.642320339416 0.000000000005 -764.642320339 18 7.611463467355e+02 -3.967815737569e+03 1.353115525658e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782520. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.66D-15 1.11D-09 XBig12= 1.37D+02 4.01D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.66D-15 1.11D-09 XBig12= 1.05D+02 3.42D+00. 87 vectors produced by pass 2 Test12= 7.66D-15 1.11D-09 XBig12= 1.62D-01 3.67D-02. 87 vectors produced by pass 3 Test12= 7.66D-15 1.11D-09 XBig12= 1.14D-04 8.96D-04. 56 vectors produced by pass 4 Test12= 7.66D-15 1.11D-09 XBig12= 1.61D-08 1.43D-05. 4 vectors produced by pass 5 Test12= 7.66D-15 1.11D-09 XBig12= 1.29D-12 7.89D-08. 1 vectors produced by pass 6 Test12= 7.66D-15 1.11D-09 XBig12= 3.30D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 409 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.919 -0.494 121.566 -0.369 1.152 105.315 198.876 -6.369 197.402 2.064 -2.449 203.513 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1510.200S 2018-04-22T03:33:20.000+02:00 -18.81954 -18.81361 -18.77462 -18.76778 -18.76527 -10.04429 -10.03632 -10.00261 -9.95772 -9.95587 -9.95225 -9.91587 -9.91150 -9.90923 -9.90757 -1.02458 -1.01456 -0.96531 -0.94483 -0.93723 -0.77934 -0.72363 -0.67507 -0.67285 -0.65281 -0.59346 -0.54865 -0.53895 -0.51840 -0.48858 -0.47145 -0.44520 -0.43223 -0.42601 -0.41833 -0.41495 -0.41104 -0.40230 -0.39187 -0.38976 -0.37907 -0.37253 -0.36113 -0.35234 -0.34463 -0.34154 -0.32554 -0.31689 -0.31036 -0.30474 -0.29599 -0.29165 -0.26881 -0.26038 -0.24031 -0.23289 -0.20895 -0.07652 -0.06271 -0.05253 0.03119 0.04146 0.08018 0.08894 0.09230 0.10130 0.10995 0.11679 0.13229 0.13729 0.14333 0.14846 0.15496 0.15955 0.16337 0.16678 0.17154 0.17296 0.17962 0.18967 0.19447 0.19662 0.20711 0.21740 0.22563 0.22697 0.23759 0.24450 0.24820 0.25617 0.27261 0.27512 0.28918 0.29410 0.30069 0.30932 0.32235 0.32810 0.33601 0.35107 0.36059 0.37204 0.39272 0.40500 0.41984 0.43188 0.43748 0.45581 0.46307 0.48775 0.49737 0.50364 0.51045 0.52075 0.52834 0.54996 0.57207 0.61064 0.62802 0.66214 0.69570 0.69801 0.70858 0.72395 0.74281 0.76554 0.78271 0.82103 0.83239 0.83497 0.84551 0.87280 0.88266 0.90300 0.90495 0.93093 0.97544 0.98815 1.00862 1.01482 1.02755 1.03916 1.05515 1.06482 1.07422 1.07877 1.08866 1.11189 1.12388 1.13890 1.14785 1.18194 1.19387 1.27388 1.29988 1.35804 1.40731 1.41743 1.64438 1.68013 1.69463 1.75950 1.77585 22.36026 22.48209 22.49904 22.50587 22.51488 22.55519 22.61526 22.65525 22.66109 22.68911 41.50057 41.50883 41.52065 41.55643 41.56484 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 O O O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.170075 -0.260871 -0.264155 -0.216978 -0.211048 0.037857 -0.477103 -0.408965 -0.396734 -0.523080 0.153301 0.192136 0.220052 -0.501298 -0.498514 0.245981 0.246899 0.211700 0.217726 0.219847 0.211901 0.270415 0.240779 0.235574 0.241001 0.254685 0.242532 0.254191 0.232244 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 O O O O O C C C C C C C C C C -0.170075 -0.260871 -0.264155 -0.216978 -0.211048 0.037857 0.015777 0.020462 0.035014 -0.011887 0.153301 0.192136 0.220052 0.229962 0.230454 0.00000 -5.26207496e-01 1.08638985e-01 1.75723579e+00 1.25918683e+02 -4.94266964e-01 1.21565520e+02 -3.68978003e-01 1.15209376e+00 1.05314919e+02 -14.4459 -8.4737 -5.9554 -0.0005 0.0008 0.0009 38.6952 56.1943 76.6629 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.6467 56.1366 76.6595 83.7151 89.9176 108.5588 110.8916 130.2504 139.2835 183.5032 209.5152 239.9356 257.8424 277.5332 298.5370 325.1542 362.3628 378.5721 403.2810 474.6452 485.4292 532.1887 631.5621 666.3255 673.9738 722.7077 745.7869 794.0092 838.0076 858.0670 866.7367 908.3621 927.1044 953.6211 984.8513 1028.3611 1054.0453 1082.7434 1101.3357 1111.5907 1113.3948 1118.1106 1125.9840 1150.5408 1151.5569 1175.0318 1198.6929 1220.3570 1254.1730 1271.9237 1304.5045 1330.9113 1340.1987 1347.8580 1420.1709 1421.2431 1450.9667 1451.9941 1453.7975 1462.2108 1462.3586 1465.1840 1471.2874 1476.1515 1626.1433 1631.2441 1644.2634 2979.3512 2986.6284 3000.5674 3008.5651 3008.8627 3016.4911 3042.4049 3052.4263 3082.4808 3084.6986 3114.0864 3114.1476 3153.0057 3154.6421 5.8019 5.3011 2.7907 4.1780 1.4547 1.3061 2.0650 3.8858 3.2233 3.7098 5.4899 3.0859 4.4003 4.0903 4.1957 2.6222 6.5581 4.2260 4.1732 2.2316 4.5738 4.3381 6.0604 6.8016 3.2259 4.5424 5.6748 2.0566 3.3662 3.2979 2.6399 1.5465 5.0220 2.6730 3.2639 4.4937 2.4226 2.1122 2.4809 1.4758 1.2736 1.8864 1.9775 1.4570 1.4593 4.6870 2.8326 1.8153 1.3563 1.4076 1.3461 1.3897 1.4049 1.4669 1.1809 1.1792 1.0862 1.0496 1.0497 1.0508 1.0535 1.0809 1.0801 1.0908 10.7913 10.2285 10.7927 1.0636 1.0624 1.0617 1.0291 1.0292 1.0628 1.0947 1.1015 1.1006 1.1039 1.1049 1.1049 1.1053 1.1052 0.0051 0.0098 0.0097 0.0173 0.0069 0.0091 0.0150 0.0388 0.0368 0.0736 0.1420 0.1047 0.1724 0.1856 0.2203 0.1633 0.5074 0.3568 0.3999 0.2962 0.6350 0.7239 1.4242 1.7792 0.8633 1.3978 1.8596 0.7639 1.3928 1.4306 1.1684 0.7519 2.5432 1.4322 1.8652 2.7999 1.5858 1.4589 1.7730 1.0744 0.9302 1.3895 1.4772 1.1364 1.1401 3.8128 2.3980 1.5929 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