Gaussian 09 GINC-KIMIK2029 CBGUSER 000100910 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.12779999999998 0 1 AuxInfo=1/0/N:10,7,13,11,12,2,8,9,3,4,5,6,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,12.3,13.1/rA:29O1CCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s6;s5;s5;s7;s8;s9;s11s12;s2;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9242.inp" -scrdir="/scratch/" chk=000100910.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100910 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 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 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 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 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 (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 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 6 3 4 14 15 5 16 17 6 18 19 8 9 7 10 20 21 11 22 12 23 24 25 26 13 27 13 28 29 1.23 1.5351 1.5297 1.098 1.0983 1.5079 1.098 1.0979 1.5209 1.0958 1.0956 1.3868 1.3868 1.5193 1.518 1.095 1.0951 1.3949 1.0863 1.395 1.0863 1.0943 1.095 1.0951 1.3948 1.0861 1.395 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 14 2 2 2 5 5 16 2 2 2 6 6 18 3 3 8 1 1 4 6 6 6 10 10 20 5 5 11 5 5 12 7 7 7 24 24 25 8 8 13 9 9 13 11 11 12 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 4 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 8 9 9 4 7 7 10 20 21 20 21 21 11 22 22 12 23 23 24 25 26 25 26 26 13 27 27 13 28 28 12 29 29 114.5313 109.3116 108.9697 109.0687 108.9001 105.6878 113.9671 109.4052 109.3897 109.1182 109.3274 105.27 113.7697 109.6095 109.3221 107.5968 107.9902 108.4088 119.4076 119.4171 121.1753 122.1099 122.2091 115.6435 112.7193 108.1253 108.2016 109.5643 109.4495 108.6918 119.4139 121.1316 119.4543 119.409 121.1392 119.4517 110.3848 111.047 111.0551 108.2048 108.2102 107.8258 120.0018 120.0084 119.9897 119.9978 120.005 119.9972 120.0021 120.0045 119.9934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 16 16 17 17 2 2 18 18 19 19 3 3 9 9 3 3 8 8 1 1 1 4 4 4 6 6 6 20 20 20 21 21 21 5 5 22 22 5 5 23 23 8 8 27 27 9 9 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 8 9 8 9 8 9 1 7 1 7 1 7 11 22 11 22 12 23 12 23 10 20 21 10 20 21 24 25 26 24 25 26 24 25 26 13 27 13 27 13 28 13 28 12 29 12 29 11 29 11 29 -177.9973 -55.5447 59.2898 59.288 -178.2594 -63.4249 -55.763 66.6897 -178.4759 177.3835 56.8804 -61.8159 -59.7705 179.7264 61.03 55.1114 -65.3918 175.9119 -89.9796 90.0023 147.4105 -32.6076 32.7674 -147.2507 -1.3465 176.4708 120.2814 -61.9013 -122.8903 54.927 179.994 0.1248 0.0125 -179.8567 -179.9847 -0.1187 -0.0032 179.8629 -1.1633 -122.4315 120.0131 -178.9782 59.7536 -57.8018 -179.8605 -59.8537 60.1207 -59.4143 60.5926 -179.4331 59.6762 179.6831 -60.3426 -0.0157 -179.9599 179.8558 -0.0885 -0.0029 179.9609 -179.8713 0.0925 0.0097 -179.9755 179.954 -0.0313 -0.0004 179.9849 -179.9642 0.0211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 174 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= 6105 NPrTT= 30702 LenC2= 5452 LenP2D= 18225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.03D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00081 0.00188 0.00232 0.00265 0.00526 0.01745 0.02099 0.02154 0.02161 0.02174 0.02186 0.02229 0.02263 0.02309 0.02740 0.03545 0.03634 0.03737 0.04181 0.04692 0.04914 0.05181 0.05282 0.05627 0.05700 0.08226 0.08944 0.09368 0.09649 0.11736 0.12809 0.12953 0.13255 0.15680 0.15835 0.15907 0.15966 0.15996 0.16019 0.16060 0.16313 0.17404 0.20736 0.21050 0.22011 0.22031 0.22280 0.23331 0.23556 0.23882 0.25021 0.27714 0.29379 0.29925 0.31047 0.32035 0.33093 0.33805 0.33854 0.33892 0.34024 0.34078 0.34151 0.34200 0.34253 0.34323 0.34718 0.35110 0.35234 0.35266 0.35279 0.35358 0.35964 0.42388 0.43579 0.46067 0.46421 0.47625 0.53178 0.84722 RFO step: Lambda=-6.51172333D-09. 1 2 0.00097785 0.00000065 0.00000029 0.00000001 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 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 2.38006 2.93426 2.91197 2.09166 2.08838 2.87712 2.09615 2.09390 2.89901 2.10358 2.09579 2.68014 2.68300 2.89581 2.90676 2.09652 2.10086 2.67241 2.07387 2.66891 2.07413 2.08719 2.08631 2.08435 2.67135 2.07144 2.67377 2.07134 2.07081 1.95866 1.91151 1.92130 1.91534 1.90456 1.84928 1.96349 1.89283 1.90596 1.91894 1.91704 1.86269 1.99266 1.91438 1.94379 1.86033 1.90647 1.83803 2.11413 2.10368 2.06501 2.12748 2.12869 2.02698 1.99064 1.89369 1.86466 1.94588 1.92730 1.83331 2.11127 2.08265 2.08926 2.11135 2.08330 2.08853 1.93439 1.93661 1.93097 1.89263 1.89839 1.86901 2.09665 2.09218 2.09435 2.09692 2.09245 2.09381 2.08516 2.09913 2.09889 3.12650 -1.03028 0.99328 0.99477 3.12119 -1.13845 -1.03181 1.09460 3.11815 2.99848 0.91222 -1.11548 -1.15515 3.04177 1.01407 0.86407 -1.22219 3.03330 -1.77928 1.33275 2.39238 -0.77877 0.34766 -2.82349 -0.35103 2.79881 1.76541 -1.36793 -2.54009 0.60976 3.11084 -0.03308 -0.00183 3.13743 -3.11194 0.03287 0.00091 -3.13746 -0.20741 -2.38765 1.92719 2.92593 0.74568 -1.22266 3.08358 -1.09575 0.97623 -1.04739 1.05646 3.12844 0.98373 3.08758 -1.12362 0.00112 3.13944 -3.13814 0.00019 0.00072 -3.13839 3.13908 -0.00003 0.00054 3.13934 -3.13777 0.00102 -0.00145 -3.14024 3.13766 -0.00113 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00002 0.00001 0.00006 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00002 -0.00003 0.00004 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00005 -0.00001 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00006 -0.00004 0.00000 -0.00007 -0.00008 -0.00010 0.00003 -0.00003 0.00011 0.00008 0.00005 -0.00006 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00013 0.00010 -0.00010 0.00011 0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00004 -0.00004 -0.00001 -0.00003 0.00005 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00019 0.00017 0.00014 0.00017 0.00015 0.00012 0.00018 0.00016 0.00013 0.00024 0.00040 0.00034 0.00029 0.00045 0.00040 0.00024 0.00040 0.00035 -0.00077 -0.00060 -0.00079 -0.00062 -0.00068 -0.00051 -0.00106 -0.00095 -0.00126 -0.00115 -0.00112 -0.00102 0.00013 0.00010 -0.00003 -0.00007 -0.00012 -0.00011 0.00005 0.00006 0.00097 0.00121 0.00117 0.00087 0.00111 0.00107 0.00005 0.00004 0.00002 -0.00020 -0.00022 -0.00024 -0.00015 -0.00016 -0.00018 0.00000 0.00002 0.00003 0.00005 -0.00003 -0.00003 -0.00003 -0.00004 0.00002 0.00004 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00003 0.00004 0.00001 -0.00002 0.00000 -0.00003 -0.00003 -0.00002 -0.00007 -0.00001 0.00001 -0.00002 -0.00002 -0.00005 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00011 0.00002 0.00002 0.00007 -0.00011 -0.00005 -0.00001 0.00007 0.00005 0.00006 0.00004 -0.00002 -0.00005 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00006 0.00002 0.00004 0.00002 -0.00001 -0.00003 0.00005 0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00006 0.00010 0.00006 0.00004 0.00008 0.00002 0.00000 0.00004 0.00055 0.00052 0.00055 0.00057 0.00054 0.00057 0.00069 0.00066 0.00068 -0.00003 -0.00020 0.00006 -0.00011 -0.00008 -0.00025 -0.00060 -0.00051 -0.00059 -0.00050 -0.00056 -0.00047 -0.00013 -0.00011 0.00004 0.00006 0.00012 0.00012 -0.00005 -0.00005 0.00002 -0.00006 0.00002 -0.00007 -0.00015 -0.00007 0.00002 0.00003 0.00001 0.00007 0.00008 0.00006 0.00004 0.00005 0.00004 0.00001 -0.00003 -0.00002 -0.00005 0.00002 0.00003 0.00002 0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00005 -0.00001 0.00002 0.00003 0.00000 0.00000 -0.00006 -0.00001 -0.00001 -0.00004 0.00001 -0.00003 0.00002 0.00005 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00006 -0.00011 0.00000 0.00001 0.00005 -0.00010 -0.00002 0.00006 0.00003 0.00005 -0.00001 -0.00004 -0.00012 -0.00003 -0.00001 0.00012 0.00010 0.00007 -0.00008 0.00001 -0.00007 0.00005 0.00002 0.00001 -0.00013 0.00006 -0.00005 0.00012 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00006 0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00027 0.00023 0.00024 0.00023 0.00019 0.00020 0.00020 0.00016 0.00017 0.00079 0.00092 0.00089 0.00086 0.00100 0.00097 0.00093 0.00106 0.00103 -0.00080 -0.00080 -0.00073 -0.00073 -0.00076 -0.00076 -0.00166 -0.00146 -0.00185 -0.00165 -0.00168 -0.00149 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00100 0.00116 0.00120 0.00080 0.00096 0.00100 0.00007 0.00007 0.00003 -0.00014 -0.00014 -0.00017 -0.00011 -0.00011 -0.00014 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00004 0.00002 -0.00003 0.00001 -0.00004 2.38009 2.93427 2.91202 2.09165 2.08840 2.87715 2.09615 2.09390 2.89895 2.10357 2.09578 2.68010 2.68301 2.89578 2.90678 2.09656 2.10082 2.67243 2.07386 2.66890 2.07413 2.08718 2.08631 2.08436 2.67133 2.07144 2.67377 2.07133 2.07082 1.95865 1.91158 1.92119 1.91533 1.90456 1.84933 1.96339 1.89281 1.90601 1.91897 1.91709 1.86268 1.99262 1.91426 1.94377 1.86031 1.90659 1.83813 2.11420 2.10359 2.06503 2.12741 2.12874 2.02700 1.99066 1.89355 1.86472 1.94583 1.92742 1.83330 2.11126 2.08267 2.08925 2.11135 2.08332 2.08852 1.93439 1.93655 1.93100 1.89266 1.89840 1.86900 2.09665 2.09218 2.09435 2.09691 2.09246 2.09380 2.08517 2.09912 2.09889 3.12677 -1.03004 0.99352 0.99501 3.12138 -1.13825 -1.03161 1.09476 3.11832 2.99927 0.91315 -1.11458 -1.15429 3.04277 1.01504 0.86500 -1.22113 3.03433 -1.78008 1.33195 2.39166 -0.77950 0.34690 -2.82425 -0.35269 2.79735 1.76357 -1.36958 -2.54177 0.60827 3.11084 -0.03309 -0.00182 3.13743 -3.11194 0.03288 0.00091 -3.13746 -0.20641 -2.38650 1.92838 2.92673 0.74664 -1.22166 3.08366 -1.09568 0.97627 -1.04753 1.05632 3.12827 0.98362 3.08747 -1.12377 0.00112 3.13943 -3.13812 0.00019 0.00071 -3.13839 3.13907 -0.00003 0.00053 3.13937 -3.13778 0.00106 -0.00143 -3.14027 3.13767 -0.00117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.004458 0.000978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.329819e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 6 3 4 14 15 5 16 17 6 18 19 8 9 7 10 20 21 11 22 12 23 24 25 26 13 27 13 28 29 1.2595 1.5527 1.5409 1.1069 1.1051 1.5225 1.1092 1.108 1.5341 1.1132 1.109 1.4183 1.4198 1.5324 1.5382 1.1094 1.1117 1.4142 1.0974 1.4123 1.0976 1.1045 1.104 1.103 1.4136 1.0962 1.4149 1.0961 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 14 2 2 2 5 5 16 2 2 2 6 6 18 3 3 8 1 1 4 6 6 6 10 10 20 5 5 11 5 5 12 7 7 7 24 24 25 8 8 13 9 9 13 11 11 12 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 4 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 8 9 9 4 7 7 10 20 21 20 21 21 11 22 22 12 23 23 24 25 26 25 26 26 13 27 27 13 28 28 12 29 29 112.2228 109.5216 110.0823 109.7408 109.123 105.9562 112.4996 108.4511 109.2032 109.947 109.8384 106.7243 114.1709 109.6861 111.3711 106.5889 109.2327 105.3116 121.1308 120.5317 118.3165 121.8957 121.9649 116.1376 114.0554 108.5003 106.837 111.4906 110.4262 105.0407 120.9669 119.3269 119.706 120.9717 119.3642 119.6639 110.8324 110.9597 110.6364 108.4396 108.7697 107.0865 120.1292 119.8729 119.9976 120.1447 119.8885 119.9666 119.4708 120.2714 120.2576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 16 16 17 17 2 2 18 18 19 19 3 3 9 9 3 3 8 8 1 1 1 4 4 4 6 6 6 20 20 20 21 21 21 5 5 22 22 5 5 23 23 8 8 27 27 9 9 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 8 9 8 9 8 9 1 7 1 7 1 7 11 22 11 22 12 23 12 23 10 20 21 10 20 21 24 25 26 24 25 26 24 25 26 13 27 13 27 13 28 13 28 12 29 12 29 11 29 11 179.1351 -59.0304 56.9105 56.9963 178.8307 -65.2283 -59.1184 62.716 178.657 171.8005 52.2666 -63.9121 -66.1855 174.2807 58.102 49.5077 -70.0261 173.7952 -101.9453 76.361 137.0734 -44.6203 19.9195 -161.7742 -20.1128 160.36 101.1508 -78.3764 -145.5362 34.9366 178.2382 -1.8954 -0.1047 179.7618 -178.301 1.8833 0.0522 -179.7635 -11.8835 -136.8024 110.4197 167.6434 42.7244 -70.0535 176.6764 -62.7817 55.9341 -60.0111 60.5308 179.2466 56.3634 176.9053 -64.3789 0.064 179.8765 -179.8019 0.0106 0.0411 -179.8168 179.8563 -0.0016 0.0311 179.8708 -179.7812 0.0585 -0.083 -179.9227 179.7747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 AuxInfo=1/0/N:10,7,13,11,12,2,8,9,3,4,5,6,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,12.3,13.1/rA:29O1CCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s6;s5;s5;s7;s8;s9;s11s12;s2;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.814294 0.000000 4.341712 1.535119 0.000000 2.411404 1.529699 2.578086 0.000000 5.225099 2.551656 1.507898 3.925758 0.000000 1.230022 2.555110 3.937030 1.520903 5.105539 0.000000 2.411127 3.933893 5.150931 2.573243 6.455584 1.519335 0.000000 5.866586 3.366872 2.500117 4.736674 1.386806 5.835670 7.186537 0.000000 5.806701 3.367173 2.500209 4.712078 1.386771 5.789703 7.160937 2.416085 0.000000 2.784619 5.081401 6.444056 3.913820 7.631987 2.528647 1.517966 8.308442 8.274392 0.000000 6.941362 4.596450 3.781910 6.040916 2.401850 7.055319 8.461788 1.394857 2.789862 9.510307 0.000000 6.890770 4.596661 3.782017 6.021667 2.401843 7.017330 8.440060 2.789789 1.394954 9.480553 2.416043 0.000000 7.396927 5.101337 4.281265 6.588202 2.773367 7.574347 9.021930 2.415917 2.416142 10.043416 1.394778 1.394998 0.000000 2.773781 1.098029 2.162669 2.154794 2.796049 2.795904 4.200901 3.167322 3.786737 5.182705 4.345735 4.815852 5.046274 0.000000 2.693294 1.098262 2.158443 2.152797 2.764104 2.757690 4.208793 3.742946 3.140536 5.175930 4.766158 4.309208 4.999574 1.750429 0.000000 4.754560 2.163874 1.098035 2.793722 2.136352 4.204957 5.268691 3.338066 2.630548 6.625480 4.494287 3.997053 4.755594 3.068102 2.528602 0.000000 4.807173 2.163606 1.097941 2.821710 2.138951 4.249392 5.291815 2.634731 3.339553 6.654676 4.000958 4.496559 4.758783 2.511219 3.065013 1.745330 0.000000 3.090922 2.160028 2.804600 1.095751 4.203850 2.126371 2.813877 5.225250 4.774887 4.211968 6.505665 6.149842 6.897986 3.061876 2.515695 2.572589 3.139511 0.000000 3.109055 2.156266 2.837993 1.095632 4.244274 2.131403 2.766947 4.839689 5.244135 4.174722 6.211608 6.531680 6.942882 2.484621 3.056974 3.151296 2.639943 1.777451 0.000000 3.107404 4.238721 5.285877 2.804757 6.651804 2.131311 1.094987 7.538023 7.231812 2.148582 8.823495 8.563398 9.279473 4.747623 4.433628 5.173366 5.477684 2.601081 3.094345 0.000000 3.095769 4.194180 5.263652 2.791137 6.624589 2.132372 1.095087 7.218572 7.495021 2.147196 8.545300 8.780087 9.247286 4.346611 4.714210 5.453791 5.174967 3.152225 2.535493 1.779546 0.000000 5.797593 3.433565 2.716075 4.620383 2.158918 5.695693 6.953080 1.086280 3.404115 8.077186 2.148435 3.876032 3.396601 3.026012 4.062062 3.679766 2.456479 5.246005 4.497320 7.398495 6.834147 0.000000 5.689270 3.434267 2.716362 4.575504 2.158948 5.611617 6.906014 3.404150 1.086257 8.014813 3.876082 2.148475 3.396807 4.103425 3.017957 2.451945 3.680062 4.414998 5.243974 6.832015 7.345787 4.307853 0.000000 3.867506 6.013134 7.296633 4.723579 8.559293 3.474341 2.158434 9.245341 9.221074 1.094275 10.485418 10.464018 11.043214 6.155071 6.165570 7.407595 7.427525 4.901732 4.849505 2.484659 2.484654 8.970653 8.926197 0.000000 2.760137 5.244718 6.651632 4.229873 7.745144 2.794625 2.167283 8.516540 8.219524 1.094995 9.645847 9.384610 10.040476 5.421600 5.106970 6.769584 7.028658 4.414482 4.732422 2.502443 3.066041 8.414952 7.870924 1.773453 0.000000 2.750282 5.210006 6.634510 4.221244 7.722785 2.796853 2.167450 8.237701 8.451811 1.095083 9.394710 9.582964 10.012288 5.077597 5.352582 6.985131 6.796700 4.758096 4.389116 3.067134 2.499330 7.926951 8.319310 1.773585 1.769852 0.000000 7.616981 5.398755 4.652692 6.801752 3.387597 7.766131 9.149878 2.154165 3.875918 10.159113 1.086056 3.400178 2.153895 4.986244 5.650404 5.438652 4.702020 7.357554 6.863544 9.592189 9.153598 2.472186 4.962134 11.128730 10.352104 9.950649 0.000000 7.534876 5.399066 4.652794 6.771310 3.387540 7.704684 9.114117 3.875809 2.154186 10.109552 3.400159 1.086020 2.154141 5.702880 4.954969 4.697764 5.440430 6.791484 7.373056 9.163347 9.540587 4.962048 2.472154 11.092863 9.915889 10.264991 4.296972 0.000000 8.345013 6.152716 5.367344 7.652292 3.859447 8.591851 10.056855 3.400165 3.400316 11.034088 2.154071 2.154150 1.086080 6.047018 5.998561 5.820368 5.823653 7.967824 8.013587 10.329204 10.295846 4.292054 4.292167 12.050303 10.999411 10.969787 2.480751 2.480893 0.000000 2.6236084 0.2473940 0.2466598 -9.89668 -9.89664 -9.89508 -9.89373 -9.89369 -9.89135 -9.88884 -9.87923 -0.96726 -0.78474 -0.73346 -0.71325 -0.68670 -0.67544 -0.63340 -0.58371 -0.54596 -0.54222 -0.51638 -0.46802 -0.45639 -0.44113 -0.42563 -0.41776 -0.40162 -0.39756 -0.38227 -0.37388 -0.36141 -0.35510 -0.35001 -0.32825 -0.31878 -0.31732 -0.31108 -0.30405 -0.30172 -0.29996 -0.28324 -0.28238 -0.22374 -0.21554 -0.19833 -0.05454 -0.03024 -0.02559 0.07255 0.08924 0.09658 0.10093 0.10716 0.12741 0.13646 0.14331 0.14391 0.14549 0.14880 0.16177 0.16399 0.17320 0.17951 0.18246 0.18471 0.19486 0.19607 0.20819 0.20907 0.21815 0.23414 0.24035 0.24495 0.25188 0.26720 0.27193 0.27807 0.29057 0.29173 0.30029 0.30728 0.31281 0.33179 0.33887 0.34183 0.34708 0.36291 0.37118 0.37858 0.38396 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0.26564 -0.04066 0.05358 -0.05077 0.31283 -0.70367 -0.59051 0.41624 0.45108 0.43332 0.01134 0.00697 -0.85210 -0.23137 0.74092 -1.01434 -0.16535 -1.57080 -0.12271 0.01522 -1.02300 3.63059 0.71614 -0.01582 0.14365 0.00773 -1.56056 -1.76781 -0.00905 -0.09056 0.04768 -0.11352 -0.00061 -0.02244 -0.05672 -0.02893 0.00217 0.01635 0.00910 -0.06845 -0.03072 -0.00179 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 15 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|15 H 1S|2S|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 1.13250 0.85919 0.97612 0.85627 1.35162 1.00477 1.03100 0.43048 0.28593 0.25835 1.17426 0.81422 0.72601 0.60204 0.84201 0.92511 0.90742 0.03535 0.20052 0.15797 1.17422 0.81413 0.72150 0.68624 0.87159 0.91805 0.90569 0.07106 0.20813 0.18594 1.17422 0.81412 0.72721 0.62721 0.87866 0.91357 0.91032 0.06857 0.20307 0.18779 1.17436 0.81390 0.75944 0.35265 0.88610 0.88038 0.84166 -0.09411 -0.12131 -0.02196 1.17465 0.81384 0.79307 0.35043 0.94291 0.73443 0.77769 0.03046 0.10258 0.07181 1.17421 0.81416 0.72850 0.61152 0.87100 0.91776 0.91633 0.07980 0.18923 0.17623 1.17434 0.81401 0.75232 0.52818 0.89967 0.89353 0.84832 0.12152 0.22957 0.16985 1.17434 0.81401 0.75230 0.52837 0.89998 0.88503 0.85647 0.12524 0.15403 0.24090 1.17420 0.81437 0.72555 0.67273 0.88961 0.92313 0.91558 0.17371 0.20613 0.18790 1.17438 0.81410 0.75620 0.50480 0.89662 0.88036 0.84716 0.06614 0.09308 0.20357 1.17438 0.81411 0.75621 0.50494 0.89604 0.88901 0.83892 0.06145 0.17673 0.12452 1.17437 0.81414 0.75480 0.51537 0.90953 0.87563 0.84250 0.16625 0.06348 0.13173 0.51590 0.25380 0.51524 0.25027 0.51809 0.28281 0.51826 0.28033 0.51314 0.25415 0.51346 0.25391 0.51357 0.25589 0.51342 0.25497 0.52114 0.23767 0.52111 0.23755 0.51519 0.27177 0.51254 0.25634 0.51245 0.25604 0.52126 0.25028 0.52126 0.25022 0.52067 0.24772 0.7177 -1.8187 -2.1821 2.9299 -72.3779 -76.6829 -79.6068 -7.4327 -9.1442 -6.0941 3.8446 -0.4604 -3.3843 -7.4327 -9.1442 -6.0941 -19.7634 1.6021 0.6008 -16.8533 -2.2863 -1.1830 -13.9905 -1.3162 -0.8292 1.9501 -5110.2086 -352.5685 -346.7825 -115.7377 -148.2363 -3.9445 -10.1562 -1.6996 -9.0538 -940.1452 -965.4136 -117.3725 -56.5642 0.4892 3.7125 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 0 160.12779999999998 AuxInfo=1/0/N:10,7,13,11,12,2,8,9,3,4,5,6,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,12.3,13.1/rA:29O1CCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s6;s5;s5;s7;s8;s9;s11s12;s2;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882436 0.000000 4.386375 1.552745 0.000000 2.445709 1.540947 2.568153 0.000000 5.298788 2.557026 1.522506 3.926126 0.000000 1.259473 2.581439 3.950308 1.534089 5.134736 0.000000 2.444997 3.946917 5.163792 2.602477 6.469099 1.532397 0.000000 6.246352 3.517797 2.561684 4.843102 1.418270 6.042171 7.286358 0.000000 5.616149 3.283328 2.555405 4.683418 1.419784 5.704065 7.150999 2.436715 0.000000 2.857354 5.154556 6.493711 3.960712 7.710025 2.576022 1.538191 8.572748 8.235796 0.000000 7.291344 4.724050 3.864043 6.144437 2.464836 7.246225 8.554766 1.414179 2.819636 9.769092 0.000000 6.757066 4.550597 3.858445 6.017755 2.464603 6.964996 8.438314 2.819584 1.412327 9.472984 2.443009 0.000000 7.520281 5.151781 4.375676 6.648924 2.853516 7.654377 9.074047 2.450538 2.450231 10.181359 1.413618 1.414897 0.000000 3.056298 1.106858 2.187414 2.179873 2.782902 2.886751 4.169530 3.349848 3.631843 5.320742 4.475527 4.690137 5.047037 0.000000 2.602250 1.105125 2.193342 2.170616 2.807415 2.749152 4.259904 3.950183 3.030816 5.227148 4.952836 4.253005 5.081710 1.766059 0.000000 4.651656 2.175236 1.109233 2.789357 2.168110 4.175492 5.327571 3.369512 2.764675 6.624438 4.565015 4.135885 4.875614 3.091934 2.529141 0.000000 4.923474 2.184171 1.108047 2.783879 2.165831 4.260475 5.239881 2.665925 3.444813 6.687205 4.070968 4.618599 4.872865 2.549349 3.101372 1.779198 0.000000 3.009977 2.183882 2.754393 1.113168 4.192034 2.137212 2.970659 5.272435 4.803229 4.252922 6.575403 6.203008 6.975252 3.098392 2.574930 2.513985 3.031733 0.000000 3.265726 2.202277 2.870531 1.109043 4.271226 2.168937 2.693528 4.940211 5.273366 4.207503 6.311091 6.574482 7.022899 2.528327 3.102229 3.212435 2.636170 1.766672 0.000000 3.224318 4.238875 5.208786 2.725722 6.635419 2.158235 1.109429 7.509117 7.341865 2.201641 8.839689 8.696319 9.373579 4.665350 4.622739 5.185879 5.202060 2.713849 2.692037 0.000000 3.069790 4.153057 5.311146 2.903636 6.584549 2.138007 1.111726 7.205678 7.435707 2.189882 8.483799 8.679422 9.153117 4.140676 4.672339 5.646236 5.196060 3.501922 2.609285 1.762642 0.000000 6.387840 3.670255 2.764954 4.779343 2.177283 6.017026 7.100792 1.097442 3.432552 8.459715 2.177717 3.917015 3.442429 3.371204 4.356652 3.666021 2.426960 5.291022 4.629284 7.299169 6.869263 0.000000 5.242672 3.260361 2.754648 4.486862 2.179165 5.397123 6.851228 3.432689 1.097583 7.840663 3.917206 2.175713 3.442167 3.856531 2.747039 2.613433 3.790791 4.424065 5.243330 6.989444 7.292925 4.341232 0.000000 3.941834 6.074116 7.344120 4.780042 8.621035 3.526897 2.189594 9.430104 9.225765 1.104491 10.665290 10.483494 11.151292 6.213491 6.245351 7.463356 7.421267 5.024546 4.834189 2.555297 2.517387 9.228653 8.853012 0.000000 2.942748 5.377294 6.682475 4.228164 7.882433 2.871128 2.190854 8.882876 8.245017 1.104026 10.051997 9.490472 10.330784 5.710537 5.265687 6.661380 7.009356 4.295164 4.682261 2.560254 3.111414 8.886072 7.713470 1.791695 0.000000 2.709282 5.259637 6.717427 4.308249 7.787269 2.813515 2.185983 8.576556 8.271142 1.102993 9.684991 9.414089 10.071142 5.237389 5.251704 6.984208 6.967123 4.802012 4.609830 3.115548 2.565091 8.490676 7.932461 1.794568 1.775117 0.000000 8.114018 5.573624 4.738806 6.939082 3.453971 8.032610 9.273021 2.178456 3.915779 10.507420 1.096160 3.438176 2.179294 5.192040 5.896786 5.497750 4.759127 7.437536 6.981245 9.580449 9.093378 2.503990 5.013352 11.362467 10.869182 10.388374 0.000000 7.245307 5.311335 4.731275 6.739426 3.454047 7.577872 9.082005 3.915672 2.176913 10.014252 3.437712 1.096104 2.180066 5.519342 4.828746 4.856829 5.578670 6.845565 7.401799 9.344924 9.416859 5.013104 2.501740 11.058194 9.931390 9.936220 4.346260 0.000000 8.475228 6.209239 5.471476 7.719986 3.949341 8.677605 10.110627 3.444868 3.444173 11.179491 2.181954 2.182958 1.095826 6.051084 6.086627 5.951524 5.948892 8.057272 8.098639 10.441856 10.180465 4.348490 4.347624 12.161644 11.322083 11.019753 2.514063 2.514572 0.000000 2.5493240 0.2459182 0.2376998 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= 159 159 159 159 159 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 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 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= 6105 NPrTT= 30702 LenC2= 5438 LenP2D= 18123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.12D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -541.044215643676 -541.092045762863 -0.047830119187 -541.281694523271 -0.189648760409 -541.212315013805 0.069379509467 -541.348781032079 -0.136466018274 -541.357524434935 -0.008743402856 -541.357769568424 -0.000245133489 -541.357797187082 -0.000027618659 -541.357800217405 -0.000003030322 -541.357799384087 0.000000833317 -541.357799494420 -0.000000110332 -541.357799501706 -0.000000007287 -541.357799526210 -0.000000024504 -541.357799529412 -0.000000003202 -541.357799529591 -0.000000000179 -541.357799529587 0.000000000004 -541.357799529584 0.000000000004 -541.357799530 17 5.392471781635e+02 -2.695197955530e+03 8.965580517081e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.82363405e-01 -7.15550224e-01 -8.58489714e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005576255 0.027618437 0.031143780 -0.000680929 0.005403984 0.004351208 0.004512316 -0.005408669 -0.006619934 -0.007641425 0.003067053 0.003057399 0.030423898 -0.009831738 -0.011495496 0.001856347 -0.024369906 -0.021642335 0.000494041 0.005512282 0.004064832 -0.007320176 -0.007858867 0.011533240 -0.006834200 0.013213689 -0.004649836 0.005782559 0.002109574 0.002465999 -0.005559130 -0.007001906 0.009553575 -0.005108572 0.011036454 -0.004397935 -0.012268114 0.003967965 0.004533798 -0.000656971 -0.000622583 0.005669335 -0.000469086 0.005399203 0.001235066 0.002072836 0.003232124 -0.006680335 0.001463665 -0.007407111 0.001192276 0.001546554 -0.001807695 -0.010059571 0.002779537 -0.008786066 -0.004298219 0.000043973 -0.002817286 -0.009800726 -0.000716556 -0.008890296 -0.004252307 0.004436783 -0.005551575 0.000776961 0.004588986 0.002126596 -0.005029876 0.006759765 -0.001733392 -0.001883393 -0.000251213 0.005423983 0.001086263 -0.000487094 0.000129271 0.005418266 -0.003579077 -0.003625384 0.004786547 -0.003428762 0.005661426 -0.002297060 -0.006183699 0.001810434 0.002238481 0.031143780 0.008484825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -541.366229761379 -541.366309639519 -0.000079878141 -541.366310129977 -0.000000490457 -541.366334124810 -0.000023994833 -541.366334158489 -0.000000033679 -541.366334233249 -0.000000074760 -541.366334268526 -0.000000035277 -541.366334273821 -0.000000005296 -541.366334274266 -0.000000000444 -541.366334274301 -0.000000000035 -541.366334274289 0.000000000012 -541.366334274 11 5.384563301206e+02 -2.676567809306e+03 8.877210674282e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.754951 -9.988212 -9.910954 -9.909973 -9.908878 -9.902674 -9.902406 -9.901319 -9.900519 -9.900032 -9.899652 -9.895452 -9.885361 -0.950378 -0.773872 -0.730130 -0.708168 -0.681574 -0.669129 -0.630778 -0.583270 -0.543976 -0.540206 -0.515209 -0.468493 -0.453072 -0.432909 -0.421316 -0.412460 -0.403434 -0.393200 -0.378521 -0.368727 -0.362921 -0.353897 -0.347137 -0.325952 -0.322112 -0.315235 -0.311384 -0.303093 -0.298999 -0.296497 -0.287794 -0.284288 -0.221409 -0.213765 -0.198900 -0.061869 -0.034100 -0.031568 0.073037 0.085613 0.093607 0.097434 0.100063 0.121576 0.130103 0.134910 0.138455 0.140241 0.143497 0.152551 0.160704 0.162929 0.169237 0.173235 0.179701 0.186477 0.195370 0.196960 0.207863 0.216600 0.226979 0.234083 0.241426 0.248929 0.264809 0.269570 0.271086 0.284285 0.288888 0.294615 0.303025 0.311812 0.328218 0.334241 0.343157 0.346115 0.355266 0.360147 0.374578 0.379278 0.384975 0.398802 0.408015 0.411295 0.421486 0.427082 0.441478 0.445977 0.462024 0.467385 0.480202 0.493163 0.507419 0.517909 0.524368 0.534820 0.566418 0.614901 0.627130 0.636772 0.650495 0.658175 0.670068 0.721924 0.757201 0.767325 0.794810 0.838889 0.876549 0.892233 0.905491 0.917675 0.922764 0.925808 0.948842 0.959386 0.994664 1.028756 1.040140 1.061416 1.070350 1.079942 1.090387 1.105406 1.110063 1.148856 1.163202 1.201331 1.232723 1.241409 1.326172 1.330982 1.352912 1.450841 1.499286 1.640816 22.326618 22.440251 22.531929 22.557725 22.570562 22.578764 22.644577 22.652322 22.676019 22.678180 22.685064 22.781020 41.531942 29.117115 15.956974 15.955707 15.956427 15.955850 15.956018 15.955871 15.956344 15.955085 15.956925 15.954991 15.957926 15.957562 2.637875 1.471281 1.436620 1.445422 1.501099 1.602501 1.522068 1.433630 1.422030 1.443047 1.354844 1.507171 1.131249 0.939282 1.185710 1.043941 1.323547 1.196312 1.407392 1.186007 1.468302 1.270689 1.314731 1.157222 1.303816 1.355760 1.316094 1.198569 1.317819 1.425365 1.447447 1.237125 1.131522 1.230557 2.269325 2.003656 1.367963 1.429362 1.033751 1.100596 1.091839 1.336004 1.311802 1.182724 1.124024 1.125294 1.180828 1.198834 1.295505 1.139032 1.217616 1.126806 1.159636 1.117458 1.020116 1.216115 1.431022 1.177992 1.169805 1.340477 1.360057 1.109967 1.383243 1.396567 1.223807 1.405041 1.336474 1.303203 1.204119 1.278446 1.548003 1.302876 1.422262 1.562447 1.459062 1.847605 1.781004 1.966712 1.658774 1.878459 1.457908 2.065268 1.736894 2.054152 1.810815 2.123757 1.909774 1.932183 2.527130 2.081504 1.530351 1.906363 1.896434 2.030408 3.142786 2.204024 2.171817 2.148878 2.868760 1.884856 2.516279 2.150290 1.891147 2.429875 2.440054 2.312469 2.568541 2.823492 2.709479 2.852975 3.043844 2.896065 2.972437 2.980015 3.019973 3.010775 3.014256 2.952113 2.960808 2.744703 2.523258 2.607240 2.624618 2.638023 2.709550 2.563370 2.583653 2.579478 2.654235 2.751330 2.698068 2.695509 2.757402 2.776646 2.901413 5.143290 57.409085 57.416150 57.412645 57.406399 57.406960 57.405442 57.399009 57.376437 57.387365 57.381433 57.391543 57.381556 105.845826 5.384563301206D+02 PT4070.900S 2017-07-25T03:12:03.000+02:00 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 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.186233 -0.384914 -0.556550 -0.504743 0.528900 0.208132 -0.478747 -0.431311 -0.430663 -0.682914 -0.236413 -0.236308 -0.247817 0.230302 0.234491 0.199101 0.201410 0.232711 0.232630 0.230534 0.231619 0.241182 0.241345 0.213041 0.231118 0.231514 0.228455 0.228517 0.231611 0.00000 -9.90267 -9.90241 -9.90132 -9.90052 -9.90003 -9.89965 -9.89545 -9.88536 -0.95038 -0.77387 -0.73013 -0.70817 -0.68157 -0.66913 -0.63078 -0.58327 -0.54398 -0.54021 -0.51521 -0.46849 -0.45307 -0.43291 -0.42132 -0.41246 -0.40343 -0.39320 -0.37852 -0.36873 -0.36292 -0.35390 -0.34714 -0.32595 -0.32211 -0.31524 -0.31138 -0.30309 -0.29900 -0.29650 -0.28779 -0.28429 -0.22141 -0.21376 -0.19890 -0.06187 -0.03410 -0.03157 0.07304 0.08561 0.09361 0.09743 0.10006 0.12158 0.13010 0.13491 0.13845 0.14024 0.14350 0.15255 0.16070 0.16293 0.16924 0.17323 0.17970 0.18648 0.19537 0.19696 0.20786 0.21660 0.22698 0.23408 0.24143 0.24893 0.26481 0.26957 0.27109 0.28429 0.28889 0.29461 0.30302 0.31181 0.32822 0.33424 0.34316 0.34612 0.35527 0.36015 0.37458 0.37928 0.38497 0.39880 0.40802 0.41130 0.42149 0.42708 0.44148 0.44598 0.46202 0.46739 0.48020 0.49316 0.50742 0.51791 0.52437 0.53482 0.56642 0.61490 0.62713 0.63677 0.65049 0.65817 0.67007 0.72192 0.75720 0.76733 0.79481 0.83889 0.87655 0.89223 0.90549 0.91767 0.92276 0.92581 0.94884 0.95939 0.99466 1.02876 1.04014 1.06142 1.07035 1.07994 1.09039 1.10541 1.11006 1.14886 1.16320 1.20133 1.23272 1.24141 1.32617 1.33098 1.35291 1.45084 1.49929 1.64082 22.32662 22.44025 22.53193 22.55772 22.57056 22.57876 22.64458 22.65232 22.67602 22.67818 22.68506 22.78102 41.53194 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 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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 H 1S 2S 15 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|15 H 1S|2S|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 1.13255 0.85915 0.97762 0.86908 1.33996 1.03698 0.98765 0.44307 0.24304 0.32185 1.17430 0.81424 0.72529 0.61670 0.83292 0.92578 0.89773 0.03811 0.19457 0.16142 1.17426 0.81416 0.72043 0.69538 0.86180 0.91454 0.89725 0.07182 0.21960 0.18180 1.17427 0.81414 0.72521 0.65232 0.87283 0.90496 0.90044 0.07491 0.19481 0.18818 1.17443 0.81396 0.75731 0.39618 0.87573 0.89620 0.79865 -0.08628 -0.20582 0.07191 1.17472 0.81385 0.79330 0.37120 0.92741 0.80156 0.69457 0.02803 0.04334 0.12698 1.17427 0.81419 0.72668 0.63648 0.86258 0.89929 0.91454 0.08260 0.17462 0.19558 1.17440 0.81405 0.75195 0.55297 0.88776 0.91237 0.80888 0.11302 0.21755 0.20140 1.17439 0.81405 0.75172 0.54942 0.89192 0.90268 0.81735 0.12589 0.12582 0.24186 1.17423 0.81440 0.72463 0.68319 0.87755 0.90176 0.92979 0.16781 0.16740 0.23192 1.17442 0.81415 0.75580 0.51749 0.88803 0.90531 0.80837 0.08376 0.05868 0.21801 1.17442 0.81414 0.75547 0.52222 0.88496 0.91557 0.80182 0.04972 0.14906 0.16559 1.17442 0.81418 0.75455 0.53342 0.90129 0.89380 0.80799 0.16147 0.01541 0.18737 0.51239 0.26515 0.51099 0.24320 0.51212 0.28710 0.51414 0.28405 0.50504 0.26482 0.51038 0.25976 0.50929 0.26223 0.50572 0.26343 0.51671 0.25353 0.51627 0.25262 0.51070 0.27884 0.50933 0.26771 0.50811 0.25290 0.51638 0.26094 0.51634 0.26039 0.51606 0.25714 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.210952 -0.381056 -0.551041 -0.502065 0.507730 0.225025 -0.480835 -0.434360 -0.395098 -0.672668 -0.224025 -0.232973 -0.243905 0.222460 0.245809 0.200779 0.201811 0.230139 0.229858 0.228472 0.230850 0.229763 0.231111 0.210467 0.222958 0.238989 0.222685 0.223270 0.226803 0.00000 2.79697663e-01 -9.91183516e-01 -5.78857251e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7109 -2.5193 -1.4713 3.0029 -72.4626 -77.7152 -79.5204 -9.4453 -7.2829 -4.7187 4.1035 -1.1492 -2.9543 -9.4453 -7.2829 -4.7187 -18.4854 -6.8462 6.4246 -28.3620 -15.7739 13.2030 -2.9131 -1.8256 0.6034 1.0887 -5192.1603 -440.4213 -276.2987 -164.2810 -105.3098 -60.8060 -24.2310 42.8600 -8.3368 -979.7938 -973.4811 -123.2212 -47.6840 2.4675 -7.0636 0 -541.3663343 4.682E-9 7.056E-6 3.0508319,-0.8543683,-2.1964636,-7.0223173,-5.4146747,-3.5082264 C01 [X(C12H16O1)] 0.2796977 -0.9911835 -0.5788573 @ -0.000005956 0.000015613 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0.000001317 -0.000000902 -0.000005308 0.000000232 0.000004138 -0.000003750 160.12779999999998 AuxInfo=1/0/N:10,7,13,11,12,2,8,9,3,4,5,6,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,12.3,13.1/rA:29O1CCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s6;s5;s5;s7;s8;s9;s11s12;s2;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000100910 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:10,7,13,11,12,2,8,9,3,4,5,6,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,12.3,13.1/rA:29O1CCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s6;s5;s5;s7;s8;s9;s11s12;s2;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15991.inp" -scrdir="/scratch/" chk=000100910-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 000100910 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 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 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 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 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 (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| 0.000105 0.000032 0.096827 0.032071 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.054157e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 709.0240819145 162 376 162 48 48 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 0 160.12779999999998 AuxInfo=1/0/N:10,7,13,11,12,2,8,9,3,4,5,6,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,12.3,13.1/rA:29O1CCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s6;s5;s5;s7;s8;s9;s11s12;s2;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882436 0.000000 4.386375 1.552745 0.000000 2.445709 1.540947 2.568154 0.000000 5.298788 2.557026 1.522506 3.926127 0.000000 1.259474 2.581439 3.950308 1.534088 5.134736 0.000000 2.444998 3.946917 5.163792 2.602476 6.469099 1.532397 0.000000 6.246352 3.517797 2.561684 4.843102 1.418269 6.042172 7.286358 0.000000 5.616148 3.283328 2.555405 4.683418 1.419785 5.704065 7.150999 2.436715 0.000000 2.857354 5.154556 6.493711 3.960711 7.710025 2.576022 1.538191 8.572748 8.235796 0.000000 7.291344 4.724050 3.864043 6.144437 2.464835 7.246225 8.554765 1.414179 2.819636 9.769092 0.000000 6.757066 4.550597 3.858446 6.017756 2.464603 6.964997 8.438314 2.819584 1.412328 9.472985 2.443009 0.000000 7.520281 5.151780 4.375676 6.648924 2.853516 7.654377 9.074047 2.450537 2.450231 10.181359 1.413618 1.414896 0.000000 3.056298 1.106859 2.187413 2.179873 2.782902 2.886751 4.169530 3.349848 3.631843 5.320742 4.475526 4.690137 5.047037 0.000000 2.602249 1.105125 2.193342 2.170617 2.807415 2.749152 4.259904 3.950183 3.030816 5.227148 4.952836 4.253005 5.081709 1.766060 0.000000 4.651655 2.175236 1.109233 2.789357 2.168110 4.175492 5.327571 3.369512 2.764675 6.624438 4.565014 4.135885 4.875613 3.091934 2.529141 0.000000 4.923474 2.184172 1.108047 2.783879 2.165832 4.260476 5.239881 2.665926 3.444814 6.687205 4.070968 4.618600 4.872865 2.549349 3.101373 1.779198 0.000000 3.009977 2.183881 2.754394 1.113168 4.192034 2.137212 2.970659 5.272435 4.803229 4.252922 6.575403 6.203009 6.975252 3.098392 2.574929 2.513986 3.031734 0.000000 3.265726 2.202277 2.870531 1.109043 4.271226 2.168937 2.693528 4.940211 5.273367 4.207503 6.311091 6.574483 7.022899 2.528327 3.102229 3.212435 2.636170 1.766672 0.000000 3.224319 4.238875 5.208786 2.725722 6.635420 2.158236 1.109429 7.509118 7.341866 2.201641 8.839690 8.696320 9.373579 4.665351 4.622740 5.185880 5.202060 2.713850 2.692038 0.000000 3.069790 4.153057 5.311145 2.903635 6.584549 2.138007 1.111726 7.205678 7.435706 2.189882 8.483798 8.679423 9.153117 4.140675 4.672339 5.646236 5.196060 3.501922 2.609285 1.762642 0.000000 6.387840 3.670255 2.764954 4.779342 2.177283 6.017026 7.100792 1.097443 3.432552 8.459715 2.177717 3.917015 3.442429 3.371203 4.356653 3.666020 2.426959 5.291021 4.629284 7.299169 6.869263 0.000000 5.242671 3.260360 2.754648 4.486862 2.179165 5.397123 6.851227 3.432688 1.097583 7.840663 3.917206 2.175714 3.442167 3.856531 2.747039 2.613432 3.790791 4.424065 5.243330 6.989444 7.292925 4.341232 0.000000 3.941834 6.074116 7.344120 4.780041 8.621035 3.526897 2.189594 9.430104 9.225765 1.104491 10.665289 10.483495 11.151291 6.213491 6.245351 7.463356 7.421267 5.024546 4.834188 2.555296 2.517387 9.228652 8.853011 0.000000 2.942748 5.377294 6.682476 4.228164 7.882434 2.871128 2.190854 8.882876 8.245017 1.104025 10.051997 9.490473 10.330784 5.710538 5.265687 6.661381 7.009356 4.295164 4.682261 2.560255 3.111414 8.886072 7.713470 1.791694 0.000000 2.709282 5.259637 6.717426 4.308248 7.787268 2.813514 2.185982 8.576556 8.271142 1.102993 9.684990 9.414089 10.071141 5.237389 5.251703 6.984208 6.967123 4.802012 4.609830 3.115548 2.565090 8.490675 7.932460 1.794568 1.775117 0.000000 8.114017 5.573624 4.738805 6.939082 3.453970 8.032610 9.273020 2.178456 3.915779 10.507419 1.096160 3.438176 2.179294 5.192039 5.896786 5.497750 4.759127 7.437536 6.981245 9.580449 9.093377 2.503990 5.013352 11.362466 10.869181 10.388373 0.000000 7.245307 5.311335 4.731276 6.739426 3.454048 7.577873 9.082005 3.915672 2.176913 10.014252 3.437712 1.096105 2.180066 5.519342 4.828746 4.856829 5.578671 6.845565 7.401799 9.344925 9.416859 5.013105 2.501741 11.058194 9.931390 9.936220 4.346261 0.000000 8.475227 6.209238 5.471476 7.719986 3.949341 8.677605 10.110627 3.444867 3.444173 11.179491 2.181954 2.182957 1.095826 6.051084 6.086626 5.951523 5.948892 8.057272 8.098639 10.441856 10.180465 4.348490 4.347624 12.161643 11.322083 11.019752 2.514063 2.514572 0.000000 C12H16O 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 0 160.12779999999998 AuxInfo=1/0/N:10,7,13,11,12,2,8,9,3,4,5,6,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,12.3,13.1/rA:29O1CCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s6;s5;s5;s7;s8;s9;s11s12;s2;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5493240 0.2459182 0.2376998 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= 6105 NPrTT= 30702 LenC2= 5438 LenP2D= 18123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.12D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -541.070679082371 -541.091444721577 -0.020765639206 -541.279259025047 -0.187814303469 -541.236883983977 0.042375041069 -541.350375534823 -0.113491550846 -541.365905441159 -0.015529906336 -541.366369364266 -0.000463923107 -541.366414132778 -0.000044768512 -541.366417077439 -0.000002944661 -541.366369931472 0.000047145967 -541.366370063453 -0.000000131980 -541.366370101181 -0.000000037728 -541.366370204552 -0.000000103371 -541.366370219439 -0.000000014887 -541.366370219763 -0.000000000324 -541.366370219789 -0.000000000026 -541.366370219799 -0.000000000010 -541.366370220 17 5.384561038858e+02 -2.676567455596e+03 8.877208995760e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 939524096 MDV= 852258335 LenX= 852258335 LenY= 852231650 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= 13203 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340053. 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= 13203 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= 6.08D-15 1.11D-09 XBig12= 2.00D+02 7.74D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.08D-15 1.11D-09 XBig12= 5.19D+01 1.86D+00. 87 vectors produced by pass 2 Test12= 6.08D-15 1.11D-09 XBig12= 1.67D-01 5.24D-02. 87 vectors produced by pass 3 Test12= 6.08D-15 1.11D-09 XBig12= 5.02D-05 8.84D-04. 44 vectors produced by pass 4 Test12= 6.08D-15 1.11D-09 XBig12= 7.37D-09 8.93D-06. 3 vectors produced by pass 5 Test12= 6.08D-15 1.11D-09 XBig12= 3.51D-13 5.91D-08. 1 vectors produced by pass 6 Test12= 6.08D-15 1.11D-09 XBig12= 2.56D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 396 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.782 9.985 121.197 -15.360 7.274 93.944 237.920 24.775 246.797 -40.636 19.332 169.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1120.600S 2017-07-25T03:17:39.000+02:00 -18.75495 -9.98821 -9.91096 -9.90997 -9.90888 -9.90268 -9.90242 -9.90133 -9.90053 -9.90004 -9.89966 -9.89545 -9.88536 -0.95038 -0.77389 -0.73013 -0.70817 -0.68157 -0.66913 -0.63078 -0.58327 -0.54398 -0.54021 -0.51521 -0.46850 -0.45309 -0.43291 -0.42132 -0.41246 -0.40344 -0.39320 -0.37852 -0.36873 -0.36292 -0.35389 -0.34714 -0.32596 -0.32211 -0.31524 -0.31139 -0.30310 -0.29900 -0.29650 -0.28780 -0.28429 -0.22141 -0.21376 -0.19890 -0.06187 -0.03410 -0.03157 0.07303 0.08561 0.09360 0.09742 0.10005 0.12157 0.13009 0.13491 0.13845 0.14024 0.14350 0.15255 0.16070 0.16293 0.16923 0.17323 0.17970 0.18648 0.19537 0.19695 0.20786 0.21659 0.22697 0.23408 0.24142 0.24892 0.26480 0.26957 0.27108 0.28426 0.28888 0.29459 0.30302 0.31181 0.32821 0.33424 0.34315 0.34611 0.35527 0.36015 0.37457 0.37924 0.38496 0.39879 0.40789 0.41124 0.42148 0.42705 0.44147 0.44599 0.46202 0.46739 0.48021 0.49317 0.50743 0.51792 0.52436 0.53481 0.56641 0.61492 0.62715 0.63678 0.65050 0.65817 0.67007 0.72195 0.75722 0.76734 0.79481 0.83889 0.87655 0.89223 0.90549 0.91768 0.92276 0.92581 0.94884 0.95939 0.99466 1.02874 1.04014 1.06141 1.07035 1.07994 1.09039 1.10540 1.11004 1.14885 1.16320 1.20133 1.23271 1.24141 1.32618 1.33099 1.35291 1.45084 1.49930 1.64082 22.32661 22.44025 22.53192 22.55772 22.57056 22.57876 22.64457 22.65232 22.67601 22.67817 22.68506 22.78101 41.53195 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 C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.210966 -0.381082 -0.551075 -0.502088 0.507733 0.225099 -0.480916 -0.434344 -0.395180 -0.672631 -0.224082 -0.232932 -0.243881 0.222476 0.245821 0.200800 0.201828 0.230140 0.229861 0.228490 0.230861 0.229745 0.231139 0.210460 0.222952 0.238984 0.222720 0.223261 0.226809 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.210966 0.087215 -0.148448 -0.042088 0.507733 0.225099 -0.021565 -0.204598 -0.164041 -0.000235 -0.001362 -0.009671 -0.017072 0.00000 -2.71193224e-01 -1.03757008e+00 4.95567931e-01 1.66782420e+02 9.98504438e+00 1.21196658e+02 -1.53603876e+01 7.27368968e+00 9.39435877e+01 -0.0006 -0.0002 0.0002 5.7564 8.0937 11.7641 17.3346 27.4487 49.0096 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 17.1361 26.1892 48.9706 58.5916 80.9561 105.0884 141.7313 183.4151 216.5541 250.6676 305.9777 341.0214 403.0482 408.0879 456.7065 500.0866 581.7736 617.9841 637.0243 704.7426 712.8051 754.5367 759.9288 796.3917 832.0546 841.6353 853.4928 914.8705 974.5967 980.6447 989.7265 993.2810 995.5589 1011.0768 1026.8926 1044.3767 1056.6764 1082.6389 1098.2846 1117.8401 1144.7224 1171.4507 1187.2684 1216.9823 1234.6468 1247.7328 1260.5826 1286.0617 1314.5909 1328.3243 1337.1359 1353.2531 1382.9523 1397.1221 1431.5564 1434.7390 1440.5207 1467.9987 1470.0477 1479.8425 1483.3775 1484.5273 1593.6841 1614.8694 1634.5319 2946.8753 2960.1459 2967.6253 2997.3385 3000.7522 3004.9393 3010.2601 3020.2858 3068.5062 3091.9056 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