Gaussian 09 GINC-KIMIK2024 CBGUSER 000088006 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 178.12319999999994 0 1 AuxInfo=1/0/N:8,9,4,5,13,14,11,12,7,10,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:29O1ONCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s6;s4;s5;s2s7;s7;s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28928.inp" -scrdir="/scratch/" chk=000088006.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 000088006 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 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 6 10 29 4 5 6 8 15 16 9 17 18 7 10 11 19 20 21 22 23 24 12 13 25 14 26 14 27 28 1.2373 1.3629 0.9725 1.456 1.4614 1.4059 1.5147 1.0958 1.0951 1.5147 1.093 1.0961 1.4564 1.3949 1.3949 1.0948 1.0952 1.0944 1.095 1.0911 1.0947 1.395 1.3949 1.087 1.3948 1.0867 1.3949 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 10 4 4 5 3 3 3 8 8 15 3 3 3 9 9 17 1 1 3 6 6 10 4 4 4 19 19 20 5 5 5 22 22 23 2 2 7 7 7 13 10 10 14 11 11 14 12 12 13 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 29 5 6 6 8 15 16 15 16 16 9 17 18 17 18 18 3 7 7 10 11 11 19 20 21 20 21 21 22 23 24 23 24 24 7 12 12 13 25 25 14 26 26 14 27 27 13 28 28 109.0695 115.6633 122.1711 122.1655 111.492 108.4373 109.7106 108.7252 110.9668 107.3813 111.4891 110.7212 108.8994 109.3842 110.0378 106.1694 124.23 116.8894 118.8766 120.8843 119.1175 119.9982 111.2888 111.1173 110.3919 107.6298 108.122 108.1628 110.9839 112.7145 110.097 107.2587 107.7468 107.8463 120.8856 119.1211 119.9933 120.0043 120.7695 119.2218 120.0041 120.7982 119.1976 119.9997 120.0074 119.9927 120.0003 120.0141 119.9856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 1 1 3 3 6 6 11 11 6 6 10 10 2 2 7 7 7 7 25 25 10 10 26 26 11 11 27 27 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 10 10 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 12 8 15 16 8 15 16 9 17 18 9 17 18 1 7 1 7 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 11 10 11 2 12 2 12 13 25 13 25 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 28 179.9032 -0.155 90.0002 -150.333 -33.3371 -90.0017 29.6651 146.661 89.9975 -147.9771 -31.6038 -90.0006 32.0248 148.3981 0.0079 179.2506 -179.9941 -0.7514 -61.1294 58.8004 178.805 179.3743 -60.6959 59.3088 61.4902 -178.58 -58.5754 -60.9959 59.3375 179.7974 176.21 -63.4566 57.0033 59.9428 -179.7238 -59.2639 89.2384 -90.698 -90.0596 90.004 -0.0092 -179.9506 179.9266 -0.0147 179.9439 0.7135 0.0069 -179.2235 -179.9226 0.0404 0.0197 179.9827 -0.0041 -179.8332 179.2382 -0.5909 -0.017 179.9496 -179.9806 -0.0139 0.0092 -179.9575 179.8383 -0.1283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 174 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= 6555 NPrTT= 33235 LenC2= 6189 LenP2D= 21061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.67D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00229 0.00347 0.00485 0.00589 0.01113 0.01757 0.01895 0.02114 0.02153 0.02157 0.02157 0.02160 0.02166 0.02174 0.02228 0.02768 0.04267 0.04401 0.05014 0.05536 0.05550 0.05660 0.05678 0.05792 0.05826 0.09415 0.09659 0.12725 0.12951 0.15575 0.15955 0.15962 0.15993 0.15999 0.16001 0.16003 0.16007 0.16064 0.16088 0.16743 0.21761 0.22008 0.22253 0.22412 0.23688 0.24222 0.24826 0.24962 0.25638 0.26803 0.30972 0.31276 0.33638 0.34120 0.34178 0.34223 0.34254 0.34268 0.34282 0.34323 0.34461 0.34705 0.35157 0.35181 0.35265 0.35292 0.36293 0.36491 0.37397 0.40473 0.42254 0.43243 0.44371 0.46455 0.46652 0.48318 0.48972 0.51430 0.53061 0.88817 RFO step: Lambda=-1.16817639D-08. 1 2 3 0.00140793 0.00000135 0.00000000 0.00000097 0.00000003 0.00000003 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 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 2.41288 2.66613 1.86965 2.80369 2.79570 2.61740 2.91699 2.08513 2.09011 2.91970 2.07799 2.09161 2.86637 2.68202 2.67756 2.08892 2.08416 2.08962 2.08865 2.08691 2.08983 2.67437 2.66757 2.06954 2.66663 2.07527 2.67194 2.06846 2.06991 1.93087 2.04769 2.05663 2.17810 1.95710 1.88018 1.88575 1.91301 1.93300 1.89293 1.96734 1.90731 1.88038 1.92513 1.92204 1.85791 2.12532 2.07735 2.07966 2.15519 2.06000 2.05878 1.94521 1.91885 1.92580 1.89181 1.88860 1.89232 1.94474 1.92902 1.92615 1.88764 1.88484 1.88979 2.04537 2.12390 2.11390 2.12120 2.06209 2.09966 2.09140 2.09438 2.09739 2.08682 2.09586 2.10040 2.09386 2.08794 2.10136 -3.01704 0.12160 1.60959 -2.56722 -0.52550 -1.57184 0.53454 2.57626 1.46273 -2.67328 -0.66144 -1.63597 0.51121 2.52304 -0.06323 3.12311 3.03527 -0.06158 -1.02215 1.07596 -3.12087 -3.10942 -1.01132 1.07504 1.08584 -3.09923 -1.01288 -0.99488 1.10448 -3.08878 -3.13208 -1.03272 1.05720 1.10554 -3.07829 -0.98836 1.98344 -1.00953 -1.20166 2.08856 0.12399 -3.01467 3.11706 -0.02160 3.03392 -0.08501 0.03261 -3.08632 -3.13647 -0.00025 0.00206 3.13828 -0.02383 3.13334 3.09462 -0.03140 0.00738 3.14062 -3.12883 0.00440 0.00326 -3.12991 3.12924 -0.00393 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00001 -0.00002 -0.00005 0.00007 0.00006 -0.00003 0.00004 0.00008 0.00000 0.00000 0.00000 0.00004 0.00003 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00006 0.00002 -0.00007 0.00001 0.00005 -0.00001 0.00001 0.00011 -0.00004 0.00009 -0.00006 0.00001 -0.00014 0.00011 0.00001 -0.00006 0.00007 0.00005 0.00002 -0.00005 -0.00012 0.00002 0.00007 0.00010 0.00005 -0.00016 -0.00005 0.00002 0.00001 0.00000 0.00001 -0.00004 -0.00001 -0.00001 0.00004 0.00012 -0.00013 -0.00012 0.00009 0.00005 -0.00001 -0.00002 0.00006 -0.00004 0.00002 -0.00012 0.00010 0.00001 -0.00013 0.00012 -0.00003 0.00004 -0.00001 0.00003 -0.00002 -0.00002 0.00049 0.00059 -0.00182 -0.00189 -0.00183 -0.00232 -0.00239 -0.00232 0.00013 0.00004 0.00011 0.00066 0.00057 0.00064 0.00015 0.00025 -0.00038 -0.00029 0.00004 0.00004 0.00008 0.00020 0.00020 0.00024 0.00014 0.00015 0.00018 -0.00101 -0.00090 -0.00107 -0.00099 -0.00088 -0.00105 -0.00102 -0.00091 -0.00108 0.00006 0.00028 -0.00003 0.00019 0.00030 0.00020 0.00008 -0.00002 -0.00019 -0.00019 0.00002 0.00002 -0.00007 -0.00009 0.00004 0.00002 -0.00004 0.00001 -0.00004 0.00001 -0.00005 -0.00003 -0.00003 -0.00001 0.00005 0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00004 0.00003 -0.00001 -0.00002 0.00003 0.00004 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00003 -0.00003 0.00004 0.00000 0.00004 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00028 -0.00028 -0.00046 -0.00045 -0.00048 -0.00037 -0.00036 -0.00039 0.00004 0.00004 0.00007 -0.00005 -0.00006 -0.00003 0.00000 -0.00008 0.00009 0.00002 0.00000 0.00002 0.00001 0.00003 0.00005 0.00004 0.00001 0.00003 0.00002 -0.00026 -0.00025 -0.00025 -0.00027 -0.00027 -0.00027 -0.00024 -0.00024 -0.00024 -0.00014 -0.00018 -0.00007 -0.00011 -0.00004 -0.00003 0.00000 0.00001 0.00004 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00003 -0.00001 0.00003 0.00003 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00002 -0.00001 -0.00014 0.00001 -0.00003 -0.00005 0.00006 0.00006 -0.00003 0.00003 0.00006 0.00000 0.00000 0.00003 0.00003 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00004 -0.00004 0.00002 -0.00005 0.00001 0.00003 0.00000 0.00001 0.00007 -0.00006 0.00010 -0.00005 -0.00001 -0.00017 0.00012 0.00005 -0.00004 0.00005 0.00004 0.00005 -0.00002 -0.00013 -0.00001 0.00007 0.00009 0.00003 -0.00012 -0.00009 0.00006 0.00001 0.00004 0.00004 -0.00006 -0.00002 -0.00003 0.00003 0.00012 -0.00012 -0.00013 0.00009 0.00005 -0.00001 -0.00002 0.00006 -0.00004 0.00002 -0.00009 0.00007 0.00002 -0.00010 0.00008 -0.00003 0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00021 0.00031 -0.00228 -0.00234 -0.00231 -0.00269 -0.00275 -0.00271 0.00018 0.00008 0.00017 0.00061 0.00051 0.00061 0.00015 0.00017 -0.00029 -0.00027 0.00003 0.00006 0.00009 0.00023 0.00025 0.00028 0.00015 0.00018 0.00021 -0.00126 -0.00115 -0.00132 -0.00126 -0.00115 -0.00132 -0.00126 -0.00115 -0.00132 -0.00008 0.00010 -0.00010 0.00008 0.00026 0.00016 0.00008 -0.00001 -0.00016 -0.00018 0.00003 0.00000 -0.00009 -0.00008 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00001 -0.00001 2.41287 2.66599 1.86965 2.80366 2.79565 2.61746 2.91706 2.08510 2.09014 2.91976 2.07799 2.09162 2.86639 2.68205 2.67757 2.08893 2.08418 2.08962 2.08863 2.08692 2.08984 2.67441 2.66753 2.06955 2.66659 2.07527 2.67197 2.06845 2.06992 1.93094 2.04763 2.05672 2.17805 1.95708 1.88001 1.88587 1.91306 1.93296 1.89299 1.96738 1.90736 1.88036 1.92501 1.92203 1.85797 2.12541 2.07738 2.07954 2.15510 2.06006 2.05879 1.94525 1.91889 1.92574 1.89179 1.88857 1.89235 1.94486 1.92890 1.92603 1.88773 1.88488 1.88978 2.04535 2.12397 2.11386 2.12122 2.06201 2.09973 2.09142 2.09428 2.09748 2.08679 2.09590 2.10039 2.09388 2.08794 2.10133 -3.01683 0.12191 1.60731 -2.56956 -0.52781 -1.57452 0.53179 2.57355 1.46291 -2.67320 -0.66127 -1.63536 0.51172 2.52365 -0.06308 3.12328 3.03498 -0.06185 -1.02212 1.07602 -3.12078 -3.10920 -1.01106 1.07532 1.08599 -3.09906 -1.01267 -0.99614 1.10333 -3.09010 -3.13334 -1.03387 1.05589 1.10428 -3.07944 -0.98968 1.98336 -1.00943 -1.20176 2.08864 0.12425 -3.01450 3.11714 -0.02162 3.03377 -0.08519 0.03264 -3.08632 -3.13656 -0.00032 0.00207 3.13830 -0.02386 3.13332 3.09461 -0.03139 0.00736 3.14062 -3.12886 0.00439 0.00329 -3.12990 3.12925 -0.00394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.006779 0.001408 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.730302e-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 3 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 6 10 29 4 5 6 8 15 16 9 17 18 7 10 11 19 20 21 22 23 24 12 13 25 14 26 14 27 28 1.2768 1.4109 0.9894 1.4836 1.4794 1.3851 1.5436 1.1034 1.106 1.545 1.0996 1.1068 1.5168 1.4193 1.4169 1.1054 1.1029 1.1058 1.1053 1.1043 1.1059 1.4152 1.4116 1.0952 1.4111 1.0982 1.4139 1.0946 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 4 5 3 3 3 8 8 15 3 3 3 9 9 17 1 1 3 6 6 10 4 4 4 19 19 20 5 5 5 22 22 23 2 2 7 7 7 13 10 10 14 11 11 14 12 12 13 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 29 5 6 6 8 15 16 15 16 16 9 17 18 17 18 18 3 7 7 10 11 11 19 20 21 20 21 21 22 23 24 23 24 24 7 12 12 13 25 25 14 26 26 14 27 27 13 28 28 110.6305 117.3242 117.8361 124.7962 112.1333 107.7264 108.0452 109.6075 110.7525 108.457 112.7205 109.2808 107.7379 110.302 110.1246 106.4502 121.7718 119.0237 119.1558 123.4832 118.0294 117.9596 111.4523 109.9419 110.34 108.3928 108.209 108.4219 111.4252 110.5248 110.3605 108.1537 107.9931 108.2772 117.1913 121.6907 121.1177 121.536 118.1493 120.3019 119.8286 119.999 120.1716 119.566 120.0838 120.3442 119.9692 119.6302 120.3988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 1 1 3 3 6 6 11 11 6 6 10 10 2 2 7 7 7 7 25 25 10 10 26 26 11 11 27 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 10 10 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 12 8 15 16 8 15 16 9 17 18 9 17 18 1 7 1 7 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 10 11 10 11 2 12 2 12 13 25 13 25 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 -172.8638 6.9671 92.2226 -147.0909 -30.1091 -90.0596 30.6269 147.6087 83.8084 -153.1676 -37.8979 -93.7339 29.2901 144.5598 -3.6228 178.9409 173.908 -3.5283 -58.565 61.6478 -178.8127 -178.1569 -57.9441 61.5954 62.2142 -177.573 -58.0335 -57.0024 63.2818 -176.9742 -179.4549 -59.1707 60.5733 63.3427 -176.3731 -56.6291 113.6426 -57.8419 -68.8499 119.6656 7.1042 -172.7278 178.5942 -1.2377 173.8309 -4.8707 1.8685 -176.8331 -179.7063 -0.0141 0.118 179.8103 -1.3654 179.527 177.3086 -1.799 0.4229 179.944 -179.2689 0.2523 0.187 -179.3304 179.2922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:8,9,4,5,13,14,11,12,7,10,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:29O1ONCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s6;s4;s5;s2s7;s7;s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.354697 0.000000 2.337611 3.484507 0.000000 2.884760 4.561338 1.456002 0.000000 3.660787 3.793149 1.461354 2.469507 0.000000 1.237278 2.843261 1.405908 2.505269 2.509912 0.000000 2.298215 2.399023 2.464790 3.822129 2.887502 1.456371 0.000000 3.537393 4.516912 2.455679 1.514726 3.272818 3.319298 4.573475 0.000000 4.418215 5.015429 2.460018 3.273258 1.514722 3.323618 3.514144 4.423423 0.000000 3.174822 1.362931 3.328966 4.653881 3.517586 2.480420 1.394939 5.034681 4.406098 0.000000 3.161769 3.667188 3.304492 4.633091 3.490341 2.458378 1.394853 5.652724 3.521609 2.416008 0.000000 4.426441 2.377862 4.575267 5.963671 4.500313 3.755924 2.416093 6.388797 5.150581 1.395018 2.789696 0.000000 4.416968 4.152630 4.557454 5.947399 4.479083 3.741333 2.416021 6.886277 4.417844 2.789808 1.394868 2.415906 0.000000 4.930270 3.653362 5.077124 6.513180 4.908945 4.246074 2.789817 7.200862 5.155711 2.416074 2.415987 1.394766 1.394877 0.000000 2.551311 5.003252 2.080882 1.095850 3.335716 2.618270 4.045204 2.135660 3.919497 5.019680 4.747556 6.340869 6.127615 6.810377 0.000000 3.845378 5.423084 2.096370 1.095116 2.563547 3.339779 4.520533 2.163516 2.984344 5.414322 5.133127 6.641347 6.414139 7.072530 1.765550 0.000000 3.888581 3.125757 2.111960 3.344530 1.092964 2.672156 2.531060 3.914555 2.141939 2.793891 3.202334 3.612905 3.937340 4.111215 4.169108 3.608376 0.000000 4.385322 4.297131 2.091595 2.543060 1.096137 3.342561 3.865600 2.972406 2.152603 4.304153 4.574361 5.299932 5.521647 5.837061 3.588728 2.423132 1.750240 0.000000 4.242487 4.453706 2.742736 2.167275 3.074826 3.764047 4.794797 1.094778 4.337887 5.059640 5.902739 6.329494 7.021679 7.205142 3.059515 2.529665 3.595137 2.475240 0.000000 3.107592 3.943374 2.722517 2.165440 3.735622 3.130307 4.337476 1.095175 5.009857 4.632453 5.550753 6.008681 6.741956 6.935441 2.489074 3.077917 4.153575 3.625425 1.767542 0.000000 4.301885 5.559750 3.401288 2.155738 4.206042 4.259464 5.588128 1.094360 5.199440 6.102900 6.612649 7.467560 7.889532 8.262155 2.468883 2.497728 4.939674 3.802901 1.772420 1.773198 0.000000 4.682578 5.806889 2.740502 3.070065 2.163645 3.762710 4.266809 4.332528 1.095008 5.282514 4.269612 6.133980 5.286877 6.135943 3.611037 2.475335 3.059893 2.502113 4.362612 5.074331 4.914812 0.000000 4.197812 5.010565 2.752034 3.755108 2.182012 3.166052 3.097674 5.029823 1.091082 4.147506 2.724275 4.757303 3.585066 4.523098 4.170392 3.640931 2.536326 3.080553 5.096876 5.465528 5.840787 1.760236 0.000000 5.421519 5.534191 3.404158 4.200066 2.152295 4.267624 4.238166 5.191122 1.094729 4.922469 4.162445 5.464462 4.791335 5.406010 4.942295 3.810350 2.458520 2.484368 4.910306 5.817144 5.958411 1.768686 1.766634 0.000000 3.245108 4.557218 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5.316451 5.763151 1.915573 4.331550 2.378494 4.555173 3.767859 5.955124 6.310830 3.758320 4.983819 5.141582 4.712580 6.342531 6.617340 5.763245 6.161250 5.305237 2.197983 5.622067 4.467157 0.000000 1.1337050 0.4934943 0.4321346 -9.92861 -9.92113 -9.90957 -9.90868 -9.90822 -9.90759 -9.89977 -9.88350 -9.87551 -0.99826 -0.94907 -0.85353 -0.79025 -0.71083 -0.69767 -0.68211 -0.66693 -0.59293 -0.58218 -0.57626 -0.55396 -0.51012 -0.48596 -0.46976 -0.44039 -0.43250 -0.42030 -0.39876 -0.39699 -0.38911 -0.37350 -0.37175 -0.35340 -0.34717 -0.34013 -0.33351 -0.32903 -0.31940 -0.30777 -0.30760 -0.30093 -0.29869 -0.29436 -0.23808 -0.20667 -0.19240 -0.18281 -0.04205 -0.02563 -0.00798 0.03389 0.08582 0.09069 0.09851 0.10402 0.10748 0.11730 0.12093 0.12873 0.13642 0.14150 0.14665 0.15680 0.16432 0.17865 0.18058 0.18609 0.18912 0.19618 0.20727 0.21427 0.22255 0.22868 0.24412 0.24735 0.25132 0.27017 0.27439 0.27998 0.28962 0.29502 0.30372 0.31167 0.31474 0.34124 0.34566 0.35368 0.36073 0.37140 0.37733 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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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13247 0.85921 0.97158 0.85183 1.30829 1.03868 1.04961 0.43200 0.32001 0.27605 1.13223 0.85949 0.94653 0.88209 1.19576 1.10516 1.18544 0.40283 0.31361 0.37944 1.15920 0.83109 0.82361 0.66772 0.95449 1.10227 1.02631 0.05500 0.30955 0.17122 1.17425 0.81429 0.73619 0.60520 0.77606 0.92686 0.96187 0.06139 0.11913 0.18782 1.17426 0.81424 0.73584 0.61526 0.96462 0.85806 0.83847 0.20931 0.05955 0.10744 1.17442 0.81389 0.78896 0.24273 0.90778 0.79885 0.82724 0.11791 0.13529 0.09347 1.17419 0.81382 0.75521 0.36902 0.92228 0.89137 0.85903 -0.06889 -0.01447 0.08773 1.17421 0.81435 0.72855 0.66343 0.92108 0.89774 0.91118 0.20036 0.16572 0.18847 1.17421 0.81433 0.72837 0.66577 0.93072 0.87434 0.92691 0.21723 0.11496 0.22035 1.17435 0.81382 0.77310 0.30563 0.91309 0.80875 0.85317 0.00640 0.06835 0.10601 1.17436 0.81399 0.75498 0.52077 0.92022 0.86990 0.84108 0.06464 0.17702 0.22024 1.17428 0.81409 0.74509 0.52636 0.90146 0.89500 0.86423 0.07627 0.20305 0.23902 1.17434 0.81415 0.75122 0.51191 0.91257 0.88497 0.84031 0.04017 0.17547 0.15748 1.17438 0.81411 0.75661 0.51055 0.93215 0.86227 0.82822 0.14524 0.06398 0.12503 0.51416 0.23263 0.52074 0.26902 0.51935 0.23337 0.51978 0.25779 0.51555 0.27877 0.51160 0.22959 0.51395 0.27154 0.51480 0.27013 0.51681 0.23488 0.51399 0.26904 0.51914 0.22106 0.51867 0.26062 0.52013 0.24387 0.52006 0.24762 0.49281 0.14966 -0.9523 2.0978 4.0889 4.6933 -71.1079 -80.8999 -85.7984 5.6859 -1.2675 -9.4830 8.1608 -1.6312 -6.5297 5.6859 -1.2675 -9.4830 -26.5792 -19.8379 7.7149 -22.6724 -2.5748 7.9190 -15.6615 -1.0612 9.9840 13.8621 -2295.9923 -846.2092 -482.2983 -9.0353 -59.0708 30.5457 -39.2667 -7.8026 -29.5640 -533.5676 -493.4042 -200.7979 -30.4476 -15.3457 26.5610 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 0 178.12319999999994 AuxInfo=1/0/N:8,9,4,5,13,14,11,12,7,10,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:29O1ONCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s6;s4;s5;s2s7;s7;s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.814033 0.000000 2.326178 3.176017 0.000000 2.760492 4.354998 1.483649 0.000000 3.700849 3.186706 1.479423 2.530805 0.000000 1.276840 2.905003 1.385068 2.457382 2.538854 0.000000 2.410464 2.415541 2.503237 3.858181 2.971340 1.516815 0.000000 3.454698 4.396555 2.511899 1.543606 3.383645 3.301977 4.630719 0.000000 4.492200 4.515232 2.518239 3.311407 1.545038 3.428277 3.718631 4.503840 0.000000 3.497156 1.410856 3.267920 4.647223 3.355359 2.586572 1.419262 5.084346 4.340076 0.000000 3.029244 3.704715 3.562278 4.826456 3.983930 2.515601 1.416903 5.807355 4.272370 2.430553 0.000000 4.685568 2.468033 4.616575 6.032315 4.527969 3.877391 2.468438 6.495840 5.290089 1.415217 2.815366 0.000000 4.347876 4.231743 4.827285 6.169156 5.008157 3.829990 2.468307 7.077839 5.225462 2.821381 1.411616 2.446184 0.000000 5.028978 3.748168 5.254188 6.678352 5.233221 4.360646 2.850606 7.369325 5.672728 2.445564 2.441625 1.411120 1.413928 0.000000 2.357390 4.958951 2.101330 1.103401 3.375664 2.544060 4.037409 2.177917 3.935717 5.045215 4.782377 6.392571 6.183930 6.873312 0.000000 3.730200 5.072511 2.107411 1.106039 2.592072 3.301080 4.568669 2.194524 2.964035 5.354205 5.443494 6.693001 6.760019 7.299441 1.792641 0.000000 3.955935 2.416313 2.114758 3.409499 1.099622 2.691469 2.568550 4.058269 2.185241 2.550149 3.637671 3.593809 4.431196 4.411163 4.199255 3.646578 0.000000 4.392455 3.553481 2.100364 2.625658 1.106834 3.339983 3.915294 3.079561 2.188375 4.087871 5.037675 5.275794 6.039927 6.139158 3.665205 2.500187 1.767363 0.000000 4.188583 4.139252 2.785105 2.202895 3.190769 3.749152 4.856409 1.105411 4.429908 5.046406 6.143955 6.415303 7.312842 7.426121 3.106510 2.571137 3.758035 2.581298 0.000000 3.034991 4.060962 2.784698 2.181828 3.862392 3.115722 4.382340 1.102890 5.118503 4.759715 5.575252 6.142896 6.798674 7.036855 2.501129 3.103402 4.319539 3.734388 1.790993 0.000000 4.210012 5.491521 3.463804 2.189079 4.310249 4.251265 5.654015 1.105780 5.253054 6.176305 6.758742 7.589450 8.071635 8.431431 2.532191 2.528056 5.081521 3.915878 1.791259 1.791620 0.000000 4.680022 5.335745 2.782595 3.073458 2.203710 3.824904 4.440697 4.363332 1.105265 5.224720 4.948974 6.266132 6.028011 6.613609 3.595488 2.426149 3.110412 2.570256 4.413925 5.123791 4.912798 0.000000 4.310058 4.632208 2.816199 3.800382 2.191616 3.298999 3.318430 5.122537 1.104343 4.114401 3.526697 4.905759 4.412059 5.029688 4.187673 3.633336 2.528543 3.105690 5.197475 5.584471 5.911287 1.789350 0.000000 5.525147 4.947026 3.466833 4.244453 2.190685 4.392340 4.476044 5.276285 1.105892 4.847728 5.011896 5.634104 5.766859 6.047676 4.967783 3.792161 2.535778 2.511698 5.008280 5.939974 6.010750 1.788785 1.791255 0.000000 2.885151 4.572882 3.689172 4.736076 4.296282 2.674297 2.161270 5.879865 4.355039 3.417010 1.095151 3.909862 2.179917 3.437298 4.478236 5.295251 4.212510 5.367607 6.372424 5.706096 6.719826 4.821274 3.523617 5.208041 0.000000 5.583198 2.716937 5.381130 6.764357 5.160082 4.763789 3.459758 7.051841 6.011313 2.182422 3.913476 1.098183 3.442792 2.180589 7.220074 7.415845 4.136810 5.753779 6.835729 6.673429 8.152512 7.026939 5.741268 6.221628 5.007778 0.000000 5.070063 5.326139 5.696480 6.976390 5.892949 4.690953 3.455494 7.982381 5.906224 3.915916 2.177110 3.440143 1.094580 2.181979 6.885212 7.519184 5.387783 6.959538 8.281412 7.718317 8.934553 6.642332 4.974194 6.431014 2.513034 4.350305 0.000000 6.091553 4.635922 6.334234 7.767574 6.231028 5.455353 3.945938 8.439963 6.599655 3.436456 3.438117 2.172421 2.183201 1.095350 7.966272 8.369838 5.357436 7.111758 8.459331 8.090824 9.508974 7.569688 5.926450 6.873653 4.348977 2.504605 2.521170 0.000000 4.726709 0.989374 4.141483 5.276072 4.014831 3.879089 3.251031 5.168305 5.314962 1.988218 4.413045 2.521603 4.689826 3.922017 5.910840 5.970265 3.145610 4.261335 4.793082 4.786952 6.239470 6.186246 5.445868 5.611046 5.365134 2.347055 5.769895 4.637569 0.000000 1.1321086 0.4386435 0.4360337 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= 168 168 168 169 169 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 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= 6555 NPrTT= 33235 LenC2= 6173 LenP2D= 20859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.55D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 168 169 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.201675768800 -632.150531690073 0.051144078727 -632.374424549494 -0.223892859421 -632.275673775393 0.098750774101 -632.504482264704 -0.228808489312 -632.532938368211 -0.028456103506 -632.534240256933 -0.001301888722 -632.534587639157 -0.000347382224 -632.534652543796 -0.000064904639 -632.534656183829 -0.000003640034 -632.534727555346 -0.000071371517 -632.534727428925 0.000000126421 -632.534727762099 -0.000000333174 -632.534727832628 -0.000000070529 -632.534727860058 -0.000000027430 -632.534727861631 -0.000000001573 -632.534727861686 -0.000000000056 -632.534727861684 0.000000000003 -632.534727862 18 6.303373030167e+02 -3.307373282810e+03 1.128505902124e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.74653974e-01 8.25335149e-01 1.60869544e+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 7 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 0.023712856 -0.027036008 -0.040841860 0.029907984 -0.013514139 0.002439502 -0.018521423 -0.003856832 -0.004567811 -0.000136219 -0.005643689 -0.014307550 -0.006521743 -0.001281147 0.001988355 0.025693931 0.013298480 0.026200581 -0.001529481 0.012814740 0.012860688 0.005377871 -0.007727582 0.005532148 0.003542437 0.012891756 0.002708226 -0.018035652 0.007848788 -0.002262021 -0.005255403 0.005010208 -0.003020378 -0.012409217 0.001665332 0.001897580 -0.007791124 0.010599567 -0.007514528 -0.009799109 0.001014476 0.003407251 -0.000332172 -0.000221004 -0.006665594 0.001833618 0.006791744 0.001937103 -0.005876499 -0.004112732 0.002057094 0.005305946 -0.001250396 0.003906987 0.000173347 0.000508962 0.007528951 -0.002901639 -0.003506142 -0.002529020 0.007607140 -0.001392753 -0.000809164 0.006241759 0.002982817 -0.002714012 -0.006512891 -0.001665445 -0.003826960 -0.001418893 0.005723492 0.005520714 0.004961922 0.001758887 -0.003263867 -0.002771020 -0.005935650 0.005402269 -0.003174728 0.004605547 -0.002653899 -0.006001951 0.000612606 0.001929489 -0.005369647 -0.010983882 0.009659727 0.040841860 0.010043630 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -632.551625678254 -632.551634303340 -0.000008625086 -632.551633954473 0.000000348867 -632.551634349040 -0.000000394567 -632.551634357952 -0.000000008912 -632.551634359989 -0.000000002037 -632.551634360125 -0.000000000136 -632.551634360135 -0.000000000011 -632.551634360144 -0.000000000009 -632.551634360 9 6.293867143009e+02 -3.276680612485e+03 1.113851013689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801073 -18.716602 -14.020991 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41.52358 41.58735 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80107 -18.71660 -14.02099 -9.98762 -9.97696 -9.93106 -9.92256 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0.26799 0.51531 0.25338 0.51556 0.25525 0.48373 0.15982 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 N 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 -0.279834 -0.440046 -0.114383 -0.342681 -0.357738 0.136185 0.174735 -0.658115 -0.651665 0.171737 -0.344133 -0.391436 -0.252968 -0.202498 0.258225 0.200286 0.258342 0.212183 0.206328 0.253541 0.211230 0.213592 0.231700 0.214733 0.256752 0.218974 0.231313 0.229187 0.356452 0.00000 -4.55110540e-01 5.53934143e-01 1.70511624e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1568 1.4080 4.3340 4.7015 -70.6990 -82.1880 -84.0054 4.3507 0.3460 -8.7098 8.2652 -3.2239 -5.0413 4.3507 0.3460 -8.7098 -30.9226 -33.5674 16.2039 -10.0196 -5.6271 2.7713 -22.7878 -7.1648 7.4245 15.4826 -2414.5145 -714.9326 -638.7528 -18.6341 -67.3839 8.6262 -31.3341 -40.1025 -61.7309 -562.8624 -534.4511 -196.8094 -39.4425 -23.4243 17.2983 0 -632.5516344 3.459E-9 1.15E-5 6.1449511,-2.3968814,-3.7480697,3.2346174,0.2572212,-6.4755022 C01 [X(C11H15N1O2)] -0.4551105 0.5539341 1.7051162 @ -0.000002830 -0.000002305 -0.000009663 -0.000009070 0.000020717 -0.000024508 -0.000016805 0.000001075 0.000019616 0.000007151 0.000013254 -0.000018514 0.000001639 -0.000028769 -0.000006655 0.000010333 -0.000016484 -0.000006026 0.000000788 0.000031547 -0.000001119 0.000001108 -0.000012018 0.000007595 0.000020394 0.000020250 -0.000011507 0.000015946 -0.000029845 0.000037845 -0.000024504 -0.000005920 0.000008208 -0.000020159 0.000013003 -0.000008867 0.000007427 0.000006211 -0.000005079 0.000009666 -0.000005513 0.000014782 -0.000010100 -0.000009184 -0.000001126 0.000003263 0.000001002 -0.000005896 -0.000001358 0.000010772 0.000000816 0.000010252 -0.000000564 -0.000006903 0.000000630 -0.000001164 -0.000002122 -0.000004337 -0.000003591 -0.000003455 -0.000001255 0.000000702 -0.000005993 0.000001726 0.000000497 0.000002712 -0.000002769 -0.000006503 -0.000008796 -0.000003720 -0.000005218 -0.000000641 0.000004842 -0.000000108 0.000001020 0.000007176 -0.000000293 0.000009945 -0.000003544 0.000000913 0.000006054 -0.000001907 0.000003717 0.000007781 0.000000015 0.000003820 0.000010496 178.12319999999994 AuxInfo=1/0/N:8,9,4,5,13,14,11,12,7,10,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:29O1ONCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s6;s4;s5;s2s7;s7;s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000088006 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:8,9,4,5,13,14,11,12,7,10,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:29O1ONCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s6;s4;s5;s2s7;s7;s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29737.inp" -scrdir="/scratch/" chk=000088006-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 000088006 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 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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| 0.000080 0.000018 0.016981 0.005296 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.247529e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 900.8912279257 170 396 170 52 52 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 0 178.12319999999994 AuxInfo=1/0/N:8,9,4,5,13,14,11,12,7,10,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:29O1ONCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s6;s4;s5;s2s7;s7;s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.814033 0.000000 2.326178 3.176018 0.000000 2.760492 4.354999 1.483649 0.000000 3.700849 3.186706 1.479423 2.530806 0.000000 1.276840 2.905003 1.385068 2.457381 2.538853 0.000000 2.410465 2.415541 2.503237 3.858181 2.971340 1.516816 0.000000 3.454697 4.396555 2.511899 1.543606 3.383646 3.301977 4.630719 0.000000 4.492199 4.515232 2.518239 3.311408 1.545038 3.428276 3.718631 4.503841 0.000000 3.497156 1.410855 3.267920 4.647223 3.355358 2.586572 1.419262 5.084345 4.340075 0.000000 3.029244 3.704714 3.562278 4.826457 3.983930 2.515601 1.416903 5.807355 4.272369 2.430553 0.000000 4.685569 2.468033 4.616576 6.032316 4.527969 3.877392 2.468439 6.495840 5.290089 1.415217 2.815366 0.000000 4.347876 4.231743 4.827286 6.169156 5.008157 3.829990 2.468307 7.077839 5.225462 2.821381 1.411616 2.446185 0.000000 5.028979 3.748168 5.254189 6.678353 5.233221 4.360647 2.850606 7.369324 5.672728 2.445565 2.441625 1.411120 1.413929 0.000000 2.357389 4.958951 2.101329 1.103401 3.375664 2.544059 4.037409 2.177917 3.935717 5.045214 4.782376 6.392571 6.183930 6.873312 0.000000 3.730200 5.072511 2.107410 1.106040 2.592072 3.301080 4.568670 2.194525 2.964036 5.354205 5.443495 6.693001 6.760019 7.299441 1.792642 0.000000 3.955935 2.416314 2.114758 3.409499 1.099622 2.691469 2.568551 4.058268 2.185241 2.550150 3.637671 3.593810 4.431196 4.411164 4.199255 3.646578 0.000000 4.392455 3.553482 2.100364 2.625658 1.106834 3.339983 3.915295 3.079561 2.188375 4.087871 5.037675 5.275795 6.039928 6.139158 3.665205 2.500187 1.767363 0.000000 4.188583 4.139253 2.785105 2.202895 3.190770 3.749152 4.856410 1.105411 4.429909 5.046406 6.143955 6.415304 7.312842 7.426122 3.106510 2.571137 3.758035 2.581299 0.000000 3.034991 4.060963 2.784698 2.181828 3.862393 3.115722 4.382341 1.102890 5.118504 4.759715 5.575252 6.142897 6.798674 7.036856 2.501129 3.103402 4.319540 3.734389 1.790993 0.000000 4.210011 5.491522 3.463804 2.189078 4.310249 4.251264 5.654014 1.105780 5.253054 6.176304 6.758742 7.589450 8.071635 8.431430 2.532191 2.528056 5.081521 3.915879 1.791258 1.791619 0.000000 4.680022 5.335746 2.782595 3.073459 2.203710 3.824904 4.440697 4.363333 1.105266 5.224721 4.948974 6.266133 6.028011 6.613610 3.595489 2.426150 3.110412 2.570256 4.413926 5.123792 4.912798 0.000000 4.310058 4.632208 2.816198 3.800383 2.191616 3.298999 3.318429 5.122537 1.104343 4.114401 3.526696 4.905759 4.412059 5.029688 4.187673 3.633337 2.528543 3.105690 5.197475 5.584471 5.911287 1.789351 0.000000 5.525147 4.947027 3.466832 4.244453 2.190685 4.392340 4.476045 5.276285 1.105892 4.847728 5.011896 5.634105 5.766859 6.047676 4.967783 3.792160 2.535778 2.511697 5.008280 5.939974 6.010750 1.788785 1.791255 0.000000 2.885151 4.572882 3.689173 4.736076 4.296282 2.674297 2.161270 5.879864 4.355039 3.417010 1.095151 3.909862 2.179916 3.437298 4.478236 5.295252 4.212510 5.367607 6.372425 5.706097 6.719825 4.821275 3.523616 5.208041 0.000000 5.583198 2.716936 5.381130 6.764358 5.160082 4.763790 3.459759 7.051840 6.011313 2.182422 3.913476 1.098183 3.442793 2.180589 7.220074 7.415845 4.136811 5.753780 6.835730 6.673430 8.152512 7.026940 5.741268 6.221629 5.007778 0.000000 5.070063 5.326139 5.696481 6.976391 5.892949 4.690953 3.455494 7.982381 5.906223 3.915917 2.177110 3.440143 1.094580 2.181979 6.885212 7.519184 5.387783 6.959538 8.281413 7.718318 8.934553 6.642332 4.974194 6.431015 2.513034 4.350306 0.000000 6.091553 4.635921 6.334234 7.767575 6.231028 5.455354 3.945939 8.439963 6.599655 3.436457 3.438117 2.172421 2.183201 1.095350 7.966272 8.369839 5.357437 7.111759 8.459331 8.090825 9.508974 7.569689 5.926449 6.873653 4.348977 2.504605 2.521171 0.000000 4.726709 0.989374 4.141483 5.276072 4.014831 3.879089 3.251031 5.168305 5.314962 1.988218 4.413045 2.521603 4.689827 3.922017 5.910839 5.970266 3.145610 4.261336 4.793082 4.786953 6.239470 6.186246 5.445868 5.611046 5.365134 2.347055 5.769895 4.637569 0.000000 C11H15NO2 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 0 178.12319999999994 AuxInfo=1/0/N:8,9,4,5,13,14,11,12,7,10,6,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:29O1ONCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s6;s4;s5;s2s7;s7;s10;s11;s12s13;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1321085 0.4386435 0.4360337 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= 6555 NPrTT= 33235 LenC2= 6173 LenP2D= 20859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.55D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 169 169 169 169 169 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.232437219987 -632.099705752811 0.132731467176 -632.367584886819 -0.267879134008 -632.462188546484 -0.094603659665 -632.539303351457 -0.077114804973 -632.550542513976 -0.011239162519 -632.551396935718 -0.000854421742 -632.551504360962 -0.000107425244 -632.551517960206 -0.000013599244 -632.551657481077 -0.000139520871 -632.551657558224 -0.000000077147 -632.551657771937 -0.000000213713 -632.551657817265 -0.000000045328 -632.551657834413 -0.000000017148 -632.551657836027 -0.000000001615 -632.551657836146 -0.000000000119 -632.551657836145 0.000000000001 -632.551657836143 0.000000000003 -632.551657836 18 6.293865865617e+02 -3.276680320179e+03 1.113850847855e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 939524096 MDV= 833776085 LenX= 833776085 LenY= 833746744 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= 14535 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148950. 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= 14535 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= 6.82D-15 1.11D-09 XBig12= 2.66D+02 7.21D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.82D-15 1.11D-09 XBig12= 8.15D+01 1.83D+00. 87 vectors produced by pass 2 Test12= 6.82D-15 1.11D-09 XBig12= 2.64D-01 5.61D-02. 87 vectors produced by pass 3 Test12= 6.82D-15 1.11D-09 XBig12= 9.60D-05 8.75D-04. 51 vectors produced by pass 4 Test12= 6.82D-15 1.11D-09 XBig12= 1.23D-08 1.47D-05. 4 vectors produced by pass 5 Test12= 6.82D-15 1.11D-09 XBig12= 1.52D-12 1.34D-07. 2 vectors produced by pass 6 Test12= 6.82D-15 1.11D-09 XBig12= 7.33D-16 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 405 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.830 6.207 104.126 0.452 11.703 120.393 280.179 16.163 176.795 1.622 29.767 251.333 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1479.800S 2017-06-16T10:04:29.000+02:00 -18.80108 -18.71660 -14.02100 -9.98763 -9.97696 -9.93107 -9.92256 -9.91938 -9.91683 -9.91608 -9.91163 -9.90660 -9.88924 -9.87951 -0.97864 -0.92986 -0.84230 -0.78162 -0.70100 -0.69013 -0.67798 -0.66283 -0.58757 -0.57645 -0.57104 -0.54953 -0.50188 -0.47899 -0.46359 -0.43199 -0.42581 -0.41711 -0.39343 -0.38944 -0.38121 -0.37177 -0.36605 -0.35044 -0.34220 -0.33852 -0.32766 -0.32369 -0.31875 -0.30645 -0.30418 -0.30218 -0.29392 -0.29281 -0.23560 -0.20699 -0.19231 -0.18494 -0.05175 -0.03472 -0.00473 0.02521 0.08338 0.08760 0.09201 0.09987 0.10594 0.11644 0.12112 0.13160 0.13372 0.13987 0.14477 0.15430 0.16210 0.16600 0.16906 0.17830 0.18409 0.19486 0.19853 0.20809 0.21604 0.22088 0.23246 0.24409 0.25341 0.26741 0.27237 0.27867 0.28306 0.28905 0.29583 0.30007 0.30911 0.33608 0.34058 0.34410 0.35277 0.35741 0.36889 0.37816 0.38418 0.39486 0.40124 0.40643 0.41650 0.42951 0.43738 0.44207 0.45042 0.47124 0.47992 0.48930 0.50923 0.51942 0.53515 0.53868 0.55680 0.59047 0.61288 0.61864 0.65311 0.66528 0.69461 0.70652 0.73364 0.74101 0.74936 0.81515 0.82061 0.85633 0.88110 0.88569 0.89885 0.91229 0.93187 0.93579 0.96978 0.98210 0.98952 1.01557 1.04551 1.06420 1.07959 1.08792 1.10102 1.10481 1.12610 1.13409 1.15104 1.17412 1.19430 1.20470 1.25308 1.27366 1.29600 1.41369 1.45698 1.48695 1.72332 1.76809 22.28904 22.50772 22.52433 22.54068 22.57007 22.58475 22.62653 22.65254 22.66148 22.67502 22.77441 31.51406 41.52358 41.58735 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 N 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 -0.279805 -0.440062 -0.114303 -0.342702 -0.357802 0.136092 0.174667 -0.658117 -0.651677 0.171856 -0.344116 -0.391529 -0.252958 -0.202497 0.258238 0.200302 0.258350 0.212201 0.206333 0.253543 0.211230 0.213604 0.231707 0.214738 0.256762 0.218994 0.231315 0.229186 0.356450 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 O O N C C C C C C C C C C C -0.279805 -0.083612 -0.114303 0.115838 0.112749 0.136092 0.174667 0.012989 0.008373 0.171856 -0.087354 -0.172535 -0.021643 0.026688 0.00000 3.89886011e-01 5.96668984e-01 -1.70689082e+00 1.68830044e+02 6.20700962e+00 1.04126458e+02 4.51616223e-01 1.17034078e+01 1.20393106e+02 -2.6597 -0.0009 -0.0005 0.0004 9.4067 11.2831 33.6788 40.9553 52.8041 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 33.6101 40.9453 52.7990 64.1508 101.8765 121.1927 181.2221 195.8616 215.8499 231.7352 277.2037 302.9116 316.9443 350.9384 366.3791 421.7802 430.7054 488.4343 508.0972 541.2890 564.3356 616.3852 669.9895 698.5428 749.4428 757.5201 771.6293 775.4069 802.9144 844.5193 864.8974 936.3997 940.7645 974.6771 1001.1210 1037.4695 1062.7394 1070.7071 1080.5079 1098.4338 1104.3375 1153.9986 1171.7347 1193.3811 1215.7973 1234.7214 1269.0845 1293.5353 1301.3299 1338.3281 1355.3708 1383.9577 1385.5777 1386.5788 1414.4582 1435.0375 1453.9366 1467.1015 1469.3926 1475.5882 1481.5575 1487.0852 1488.7727 1557.1141 1597.4014 1610.1805 2981.7373 2984.5798 3001.6099 3007.5550 3066.2043 3074.6124 3082.5070 3085.3975 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