Gaussian 09 GINC-KIMIK2020 CBGUSER 000069142 EM64L-G09RevD.01 3-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 168.14979999999997 0 1 AuxInfo=1/0/N:14,10,13,12,11,9,8,6,7,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s2;s1;s3;s5;s3;s6s9;s7;s8s12;s5;s4;s6;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18288.inp" -scrdir="/scratch/" chk=000069142.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 000069142 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 12 13 14 14 14 2 3 7 4 6 8 10 5 15 9 14 11 16 12 17 13 18 11 19 20 21 22 23 13 24 25 26 27 28 1.4469 1.3962 1.396 1.3949 1.3949 1.3949 1.495 1.3948 1.0883 1.3949 1.4915 1.3948 1.0875 1.3948 1.0877 1.3949 1.0868 1.3949 1.0867 1.0948 1.0949 1.0957 1.0861 1.3948 1.0861 1.0861 1.0953 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 8 2 2 5 4 4 9 2 2 11 1 1 12 3 3 13 5 5 11 3 3 3 20 20 21 6 6 9 7 7 13 8 8 12 5 5 5 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 7 7 4 6 6 8 10 10 5 15 15 9 14 14 11 16 16 12 17 17 13 18 18 11 19 19 20 21 22 21 22 22 9 23 23 13 24 24 12 25 25 26 27 28 27 28 28 121.1585 119.0111 119.8304 120.0087 119.9968 119.9944 120.0775 121.4402 118.4822 120.006 120.259 119.735 119.9958 120.0611 119.943 120.0031 120.9421 119.0548 120.0882 120.9734 118.9384 120.003 121.0256 118.9714 120.0035 120.7179 119.2785 110.7836 110.7833 111.6974 109.5458 106.946 106.9328 119.9972 120.0011 120.0017 120.0046 120.0097 119.9857 119.9963 120.0111 119.9927 111.0605 111.2497 110.0623 106.9845 108.7472 108.6352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 7 2 2 7 7 2 2 3 3 1 1 6 6 1 1 4 4 1 1 10 10 1 1 1 8 8 8 2 2 15 15 4 4 14 14 4 4 4 9 9 9 2 2 16 16 1 1 17 17 3 3 18 18 5 5 19 19 7 7 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 2 2 2 2 3 3 3 3 7 7 7 7 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 10 10 5 5 5 5 9 9 9 9 14 14 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 13 4 6 4 6 8 10 8 10 12 17 12 17 5 15 5 15 11 16 11 16 13 18 13 18 20 21 22 20 21 22 9 14 9 14 11 19 11 19 26 27 28 26 27 28 9 23 9 23 13 24 13 24 12 25 12 25 6 23 6 23 8 25 8 25 -89.994 90.0004 90.0084 -89.9972 -179.997 0.0174 0.0005 -179.9851 179.997 -0.008 -0.0006 179.9944 179.9935 -0.0797 -0.0009 179.9259 -179.9988 -0.0241 -0.0044 179.9703 -0.0006 -179.9976 179.9855 -0.0115 -60.9068 60.8825 179.9794 119.1074 -119.1033 -0.0064 0.0008 -179.9084 -179.9265 0.1643 0.0047 179.9131 179.914 -0.1776 32.716 151.768 -87.7666 -147.1932 -28.1412 92.3241 0.0099 -179.9829 -179.9652 0.042 0.0006 179.9978 -179.9945 0.0027 0.0006 -179.9974 179.9977 -0.0003 -0.01 179.9828 -179.9198 0.073 -0.0007 179.9974 -179.9978 0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5946 LenP2D= 20425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.80D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00352 0.00751 0.01638 0.01678 0.01741 0.01990 0.02045 0.02102 0.02144 0.02151 0.02153 0.02156 0.02157 0.02157 0.02159 0.02165 0.02183 0.02273 0.02491 0.02769 0.06592 0.07154 0.07229 0.07276 0.13618 0.14432 0.15493 0.15721 0.15873 0.15993 0.16000 0.16001 0.16010 0.16015 0.16045 0.16097 0.16185 0.16277 0.20489 0.21877 0.22107 0.22823 0.23173 0.23916 0.23979 0.24641 0.25080 0.31631 0.32648 0.33475 0.34042 0.34139 0.34202 0.34300 0.34653 0.34732 0.35078 0.35120 0.35177 0.35238 0.35275 0.35338 0.35428 0.35891 0.38430 0.42080 0.42221 0.42640 0.44601 0.45143 0.45673 0.46405 0.46468 0.46579 0.47088 0.49343 0.50872 RFO step: Lambda=-9.84860946D-08. 1 2 3 0.00163078 0.00000114 0.00000000 0.00000081 0.00000020 0.00000020 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 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 2.83035 2.70620 2.69005 2.68644 2.68488 2.68258 2.87637 2.67714 2.07391 2.68072 2.87202 2.66661 2.06952 2.66387 2.07141 2.66704 2.07346 2.66988 2.07296 2.09251 2.08436 2.08685 2.07120 2.67011 2.07047 2.07089 2.08682 2.08695 2.09304 2.14704 2.06163 2.07445 2.09257 2.12694 2.06311 2.06936 2.14515 2.06832 2.13051 2.07341 2.07901 2.06701 2.10729 2.10880 2.10212 2.08936 2.09140 2.12527 2.06941 2.08817 2.12927 2.06926 2.08460 2.10121 2.08773 2.09425 1.94998 1.95478 1.92738 1.86746 1.86881 1.89189 2.10239 2.08853 2.09226 2.08391 2.09623 2.10303 2.08401 2.09664 2.10251 1.94694 1.94608 1.93795 1.88565 1.87195 1.87175 -2.29656 0.88176 0.83265 -2.27222 3.13970 0.02698 0.01058 -3.10213 3.13924 0.02589 -0.01422 -3.12757 -3.10961 0.05652 -0.00341 -3.12046 3.10964 -0.00565 0.00417 -3.11111 0.00167 -3.12857 3.11567 -0.01456 -1.55870 0.53615 2.64650 1.61176 -2.57658 -0.46623 -0.00198 3.12552 3.11500 -0.04069 0.00670 -3.13477 -3.12078 0.02093 0.52337 2.63337 -1.56364 -2.63265 -0.52266 1.56352 0.00045 -3.13682 3.11570 -0.02156 0.00523 -3.12985 3.11829 -0.01680 -0.01074 3.13903 3.11940 -0.01402 -0.00602 3.13123 3.13545 -0.01049 0.00723 3.14062 -3.14090 -0.00750 0.00003 0.00003 0.00001 -0.00002 0.00005 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00008 -0.00007 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00007 -0.00006 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00013 -0.00009 -0.00007 -0.00017 0.00009 0.00002 -0.00003 0.00010 -0.00001 -0.00013 -0.00009 -0.00006 -0.00010 0.00004 0.00001 0.00007 -0.00001 0.00008 0.00004 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00006 0.00000 -0.00015 0.00002 0.00013 0.00011 -0.00027 0.00014 -0.00008 0.00000 0.00006 -0.00008 0.00004 0.00004 -0.00002 0.00004 -0.00001 -0.00008 -0.00015 0.00023 -0.00001 -0.00007 0.00009 -0.00002 0.00013 -0.00011 0.00010 -0.00004 -0.00006 0.00040 -0.00008 -0.00015 -0.00001 -0.00011 -0.00007 -0.00006 0.00020 -0.00014 -0.00009 0.00011 -0.00002 0.00006 -0.00003 -0.00003 0.00003 -0.00003 0.00007 -0.00001 0.00000 -0.00006 0.00085 0.00155 0.00083 0.00152 0.00038 0.00098 0.00041 0.00101 -0.00036 -0.00043 -0.00039 -0.00046 0.00040 0.00053 -0.00028 -0.00015 -0.00041 -0.00037 0.00027 0.00032 -0.00015 -0.00005 -0.00072 -0.00063 -0.00027 -0.00006 -0.00030 0.00033 0.00055 0.00030 0.00012 0.00009 -0.00001 -0.00004 0.00005 -0.00005 0.00008 -0.00002 -0.00084 -0.00085 -0.00090 -0.00087 -0.00088 -0.00093 -0.00012 0.00000 -0.00016 -0.00005 0.00009 -0.00002 0.00016 0.00005 -0.00015 -0.00014 -0.00025 -0.00024 -0.00005 -0.00017 0.00005 -0.00006 0.00018 0.00017 0.00029 0.00028 0.00000 0.00004 0.00003 -0.00002 0.00004 0.00001 0.00007 0.00005 -0.00002 0.00003 0.00013 -0.00002 0.00009 0.00000 -0.00002 -0.00007 0.00001 0.00003 -0.00004 -0.00007 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00007 -0.00006 -0.00001 0.00015 -0.00012 -0.00003 0.00012 -0.00010 -0.00001 0.00004 0.00006 -0.00010 0.00003 0.00002 -0.00005 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00005 0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00006 -0.00006 -0.00005 -0.00007 0.00007 0.00010 0.00003 -0.00008 0.00001 -0.00001 0.00000 0.00007 -0.00004 -0.00003 -0.00002 0.00000 0.00002 0.00002 0.00008 -0.00001 -0.00008 0.00000 -0.00002 -0.00009 -0.00033 0.00023 -0.00001 0.00048 0.00064 0.00017 0.00032 -0.00024 -0.00019 0.00006 0.00011 -0.00001 -0.00018 0.00022 0.00004 0.00016 0.00002 -0.00008 -0.00022 -0.00017 -0.00014 -0.00032 -0.00029 -0.00095 -0.00090 -0.00100 -0.00079 -0.00075 -0.00085 -0.00014 -0.00014 0.00005 0.00004 -0.00010 0.00007 -0.00009 0.00007 -0.00195 -0.00198 -0.00197 -0.00196 -0.00199 -0.00197 -0.00015 -0.00007 -0.00001 0.00007 -0.00030 -0.00004 -0.00034 -0.00008 -0.00006 0.00003 -0.00009 0.00001 0.00024 0.00016 0.00007 0.00000 0.00029 0.00020 0.00003 -0.00007 0.00012 -0.00004 -0.00004 -0.00019 0.00013 0.00002 0.00003 0.00014 -0.00002 -0.00010 0.00004 -0.00008 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00011 0.00000 -0.00010 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00009 0.00009 0.00023 -0.00038 0.00013 -0.00004 0.00006 -0.00004 -0.00005 0.00006 -0.00001 -0.00005 0.00003 0.00002 -0.00008 -0.00015 0.00023 -0.00006 -0.00002 0.00008 -0.00003 0.00014 -0.00011 0.00010 0.00002 -0.00012 0.00036 -0.00015 -0.00008 0.00009 -0.00008 -0.00015 -0.00005 0.00019 -0.00014 -0.00002 0.00007 -0.00005 0.00005 -0.00004 -0.00001 0.00005 0.00005 0.00006 -0.00008 0.00000 -0.00008 0.00077 0.00122 0.00105 0.00151 0.00086 0.00162 0.00058 0.00134 -0.00060 -0.00062 -0.00033 -0.00035 0.00040 0.00035 -0.00006 -0.00011 -0.00025 -0.00035 0.00019 0.00010 -0.00032 -0.00019 -0.00104 -0.00091 -0.00122 -0.00096 -0.00130 -0.00046 -0.00020 -0.00054 -0.00002 -0.00005 0.00003 0.00000 -0.00005 0.00001 -0.00001 0.00005 -0.00279 -0.00283 -0.00286 -0.00283 -0.00287 -0.00290 -0.00026 -0.00007 -0.00017 0.00002 -0.00021 -0.00006 -0.00018 -0.00004 -0.00021 -0.00011 -0.00034 -0.00023 0.00019 -0.00001 0.00013 -0.00007 0.00047 0.00036 0.00032 0.00022 2.83048 2.70616 2.69000 2.68625 2.68501 2.68260 2.87641 2.67728 2.07389 2.68062 2.87206 2.66653 2.06951 2.66391 2.07140 2.66704 2.07345 2.66999 2.07296 2.09241 2.08435 2.08685 2.07119 2.67011 2.07045 2.07089 2.08678 2.08694 2.09302 2.14704 2.06154 2.07454 2.09280 2.12657 2.06324 2.06932 2.14521 2.06829 2.13046 2.07348 2.07900 2.06695 2.10732 2.10882 2.10204 2.08921 2.09163 2.12521 2.06938 2.08824 2.12924 2.06940 2.08449 2.10131 2.08775 2.09413 1.95033 1.95463 1.92730 1.86755 1.86874 1.89174 2.10234 2.08872 2.09211 2.08389 2.09630 2.10298 2.08405 2.09661 2.10250 1.94699 1.94612 1.93802 1.88557 1.87195 1.87166 -2.29579 0.88298 0.83370 -2.27071 3.14056 0.02861 0.01116 -3.10080 3.13864 0.02526 -0.01454 -3.12792 -3.10921 0.05687 -0.00347 -3.12057 3.10938 -0.00600 0.00437 -3.11102 0.00135 -3.12876 3.11463 -0.01548 -1.55991 0.53519 2.64520 1.61130 -2.57678 -0.46677 -0.00200 3.12546 3.11503 -0.04069 0.00665 -3.13476 -3.12080 0.02098 0.52058 2.63054 -1.56650 -2.63548 -0.52552 1.56062 0.00018 -3.13688 3.11553 -0.02154 0.00503 -3.12991 3.11810 -0.01684 -0.01095 3.13892 3.11906 -0.01425 -0.00583 3.13123 3.13557 -0.01055 0.00770 3.14099 -3.14057 -0.00729 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000017 0.005985 0.001631 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.297673e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 12 13 14 14 14 2 3 7 4 6 8 10 5 15 9 14 11 16 12 17 13 18 11 19 20 21 22 23 13 24 25 26 27 28 1.4978 1.4321 1.4235 1.4216 1.4208 1.4196 1.5221 1.4167 1.0975 1.4186 1.5198 1.4111 1.0951 1.4097 1.0961 1.4113 1.0972 1.4128 1.097 1.1073 1.103 1.1043 1.096 1.413 1.0956 1.0959 1.1043 1.1044 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 1 8 2 2 5 4 4 9 2 2 11 1 1 12 3 3 13 5 5 11 3 3 3 20 20 21 6 6 9 7 7 13 8 8 12 5 5 5 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 7 7 4 6 6 8 10 10 5 15 15 9 14 14 11 16 16 12 17 17 13 18 18 11 19 19 20 21 22 21 22 22 9 23 23 13 24 24 12 25 25 26 27 28 27 28 28 123.0164 118.1228 118.8571 119.8953 121.8648 118.2076 118.5655 122.9081 118.5063 122.0691 118.7978 119.1184 118.4307 120.7389 120.8254 120.4426 119.7116 119.8287 121.769 118.5682 119.6432 121.9983 118.5599 119.4387 120.3904 119.6179 119.9917 111.7256 112.0007 110.4308 106.9975 107.0751 108.3972 120.4581 119.664 119.8774 119.3991 120.1053 120.4945 119.4047 120.1288 120.4648 111.5514 111.502 111.0366 108.0399 107.255 107.2432 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 7 7 2 2 7 7 2 2 3 3 1 1 6 6 1 1 4 4 1 1 10 10 1 1 1 8 8 8 2 2 15 15 4 4 14 14 4 4 4 9 9 9 2 2 16 16 1 1 17 17 3 3 18 18 5 5 19 19 7 7 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 2 2 2 2 3 3 3 3 7 7 7 7 4 4 4 4 6 6 6 6 8 8 8 8 10 10 10 10 10 10 5 5 5 5 9 9 9 9 14 14 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 4 6 4 6 8 10 8 10 12 17 12 17 5 15 5 15 11 16 11 16 13 18 13 18 20 21 22 20 21 22 9 14 9 14 11 19 11 19 26 27 28 26 27 28 9 23 9 23 13 24 13 24 12 25 12 25 6 23 6 23 8 25 8 -131.583 50.5212 47.7072 -130.1886 179.8916 1.546 0.6063 -177.7392 179.865 1.4832 -0.8146 -179.1964 -178.1676 3.2384 -0.1954 -178.7894 178.1692 -0.3238 0.2392 -178.2537 0.0955 -179.2537 178.5149 -0.8343 -89.3067 30.7194 151.6332 92.3468 -147.6271 -26.7132 -0.1134 179.0789 178.4762 -2.3314 0.3838 -179.609 -178.8078 1.1995 29.9871 150.8811 -89.5898 -150.84 -29.946 89.5831 0.0255 -179.7263 178.5167 -1.2352 0.2998 -179.3275 178.6646 -0.9626 -0.6152 179.8529 178.7285 -0.8034 -0.3449 179.4064 179.6478 -0.6008 0.4141 179.9444 -179.9601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.14979999999997 AuxInfo=1/0/N:14,10,13,12,11,9,8,6,7,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s2;s1;s3;s5;s3;s6s9;s7;s8s12;s5;s4;s6;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.446910 0.000000 1.396165 2.476546 0.000000 2.461322 1.394896 3.332485 0.000000 3.739763 2.416021 4.587812 1.394801 0.000000 2.461170 1.394891 3.332366 2.415959 2.789751 0.000000 1.396006 2.449815 2.416022 3.303214 4.552795 3.302962 0.000000 2.418107 3.750629 1.394935 4.580994 5.900737 4.580796 2.789691 0.000000 4.236622 2.789712 5.100841 2.415859 1.394853 2.415929 5.063112 6.460192 0.000000 2.522296 2.924874 1.495045 3.544825 4.537466 3.545077 3.797683 2.483966 4.959898 0.000000 3.739646 2.415988 4.587742 2.789691 2.416044 1.394808 4.552568 5.900598 1.394906 4.537712 0.000000 2.418008 3.732987 2.789783 4.559693 5.873487 4.559397 1.394829 2.415928 6.430372 4.284484 5.873226 0.000000 2.792184 4.238926 2.416136 5.082173 6.445458 5.081904 2.415937 1.394936 7.028511 3.772462 6.445238 1.394790 0.000000 4.961616 3.782427 5.723118 2.500830 1.491482 4.281231 5.690077 6.972030 2.499388 5.591031 3.781474 6.944868 7.506534 0.000000 2.685239 2.158711 3.388356 1.088290 2.153048 3.404000 3.365998 4.455956 3.400367 3.699525 3.877973 4.438937 4.895655 2.703913 0.000000 2.696541 2.165260 3.399193 3.407784 3.877153 1.087508 3.377735 4.467658 3.395031 3.707297 2.145106 4.451311 4.908171 5.368616 4.311587 0.000000 2.166733 2.678243 3.408754 3.365038 4.429746 3.364858 1.087676 3.877232 4.875577 4.685750 4.429540 2.144007 3.394349 5.519287 3.510994 3.521014 0.000000 3.409615 4.638643 2.165587 5.407488 6.684701 5.407333 3.876370 1.086806 7.239216 2.695379 6.684604 3.393780 2.143744 7.702907 5.243050 5.254010 4.963810 0.000000 5.323288 3.876385 6.162799 3.405481 2.162226 3.395843 6.123049 7.531706 1.086736 5.922015 2.146968 7.499139 8.115135 2.718125 4.303766 4.282894 5.868810 8.285924 0.000000 2.846441 2.915220 2.143655 3.715291 4.482646 3.079728 4.157696 3.204367 4.591268 1.094778 3.971871 4.791500 4.410233 5.669693 4.157483 3.101124 4.935921 3.444810 5.493254 0.000000 2.846320 2.915141 2.143717 3.079281 3.971545 3.715637 4.157489 3.204404 4.591354 1.094863 4.483053 4.791319 4.410144 4.817355 3.095567 4.163975 4.935638 3.444932 5.497816 1.788657 0.000000 3.433558 4.007287 2.155695 4.590130 5.576131 4.590472 4.571702 2.573781 6.008866 1.095719 5.576469 4.783018 3.967380 6.544610 4.627847 4.635828 5.547522 2.316392 6.938121 1.760232 1.760150 0.000000 4.613128 3.400251 5.397085 3.875817 3.400299 2.154099 5.362490 6.664281 2.154195 5.284533 1.086126 6.636228 7.201978 4.652029 4.964098 2.466052 5.201924 7.409953 2.469483 4.555738 5.333094 6.261998 0.000000 3.402049 4.602481 3.875850 5.363934 6.629088 5.363632 2.154162 3.400062 7.178394 5.370513 6.628800 1.086068 2.153872 7.646404 5.207273 5.219218 2.464342 4.287719 8.219254 5.858070 5.857842 5.846655 7.352261 0.000000 3.878301 5.325024 3.400450 6.142560 7.515036 6.142289 3.400128 2.154314 8.114565 4.637450 7.514810 2.153987 1.086117 8.538312 5.890479 5.902952 4.288184 2.464618 9.201174 5.298850 5.298759 4.635798 8.244938 2.480528 0.000000 4.997998 4.031444 5.568023 2.664895 2.144386 4.785364 5.774979 6.735055 3.353462 5.365727 4.516297 6.907066 7.328959 1.095329 2.472431 5.854854 5.751011 7.378004 3.687653 5.621917 4.462201 6.217769 5.457380 7.643390 8.312812 0.000000 5.801604 4.529887 6.484844 3.371068 2.146697 4.787345 6.627217 7.788422 2.647174 6.158931 4.020348 7.907282 8.419965 1.095286 3.698763 5.851400 6.469283 8.463160 2.454250 6.107376 5.361691 7.078647 4.716069 8.643271 9.465347 1.760765 0.000000 5.372088 4.254902 6.298489 3.000007 2.131309 4.769689 5.858296 7.476652 3.031254 6.378917 4.276965 7.109728 7.831932 1.094515 3.092730 5.836539 5.504915 8.288162 3.162745 6.499537 5.662532 7.360951 5.110697 7.680757 8.842223 1.779976 1.778694 0.000000 1.4822415 0.4072166 0.4010204 -9.89358 -9.89309 -9.89293 -9.89288 -9.89255 -9.89207 -9.89146 -9.88384 -9.87833 -0.79809 -0.77565 -0.71549 -0.69802 -0.69150 -0.65461 -0.61935 -0.61368 -0.56202 -0.53715 -0.53015 -0.50386 -0.46232 -0.44106 -0.41844 -0.41606 -0.40270 -0.38633 -0.37740 -0.37250 -0.36875 -0.36008 -0.35779 -0.33723 -0.33289 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3.684345 5.415739 1.776739 0.000000 3.452321 4.085688 2.170217 5.146032 6.137522 4.257174 4.593080 2.646408 6.228461 1.104312 5.394034 4.838801 4.037778 7.404854 5.440456 3.888144 5.556947 2.394102 7.182103 1.778688 1.790235 0.000000 4.721946 3.447862 5.272184 3.903951 3.448146 2.173335 5.773119 6.633769 2.177193 4.869951 1.096029 7.038614 7.411201 4.731138 5.001265 2.498366 5.770042 7.247424 2.507187 4.551201 4.288676 5.867291 0.000000 3.463271 4.682295 3.953045 5.086342 6.420041 5.799582 2.176464 3.436602 7.258833 5.473473 6.991183 1.095648 2.183597 7.192273 4.607474 5.918640 2.501433 4.342548 8.301310 5.991129 5.993211 5.911194 7.880656 0.000000 3.948642 5.444862 3.463163 6.247410 7.651628 6.336650 3.435001 2.178407 8.286951 4.707017 7.713546 2.183463 1.095868 8.654295 5.941336 6.122482 4.342016 2.500729 9.383107 5.195610 5.543092 4.715272 8.470788 2.524578 0.000000 5.103598 4.121207 6.210165 2.718696 2.182273 4.882300 5.316243 7.264634 3.429166 6.608198 4.607515 6.530661 7.420057 1.104300 2.502272 5.960874 4.795725 8.158354 3.756204 7.246730 5.861776 7.346485 5.560508 6.961008 8.401737 0.000000 5.933743 4.631239 6.993850 3.426376 2.181705 4.886816 6.393044 8.226879 2.720488 7.117237 4.111828 7.730674 8.563161 1.104364 3.742069 5.963375 5.887704 9.076899 2.518118 7.555565 6.250087 7.938059 4.818104 8.254314 9.609635 1.787298 0.000000 5.506810 4.367995 6.790707 3.083961 2.178319 4.864690 5.597532 7.886462 3.086528 7.271311 4.349166 6.899726 7.950432 1.107588 3.191278 5.932985 4.850609 8.861095 3.196975 7.702829 6.608119 8.171307 5.182195 7.237777 8.958118 1.780966 1.780883 0.000000 1.4064544 0.4181116 0.3505890 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5923 LenP2D= 20199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 7.30D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.875731796142 -540.981245899272 -0.105514103130 -541.134667284114 -0.153421384843 -541.134173858614 0.000493425500 -541.135446312139 -0.001272453525 -541.135599430784 -0.000153118645 -541.135611256923 -0.000011826139 -541.135665117311 -0.000053860388 -541.135665074756 0.000000042555 -541.135665360113 -0.000000285358 -541.135665438196 -0.000000078083 -541.135665449418 -0.000000011221 -541.135665449878 -0.000000000461 -541.135665449964 -0.000000000085 -541.135665449974 -0.000000000010 -541.135665450 15 5.391419197613e+02 -2.872692964679e+03 9.840518572704e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.24328818e-01 1.15866414e-01 1.28379248e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010658857 -0.008682971 -0.000219477 -0.007243009 0.000647443 -0.000556609 0.004824550 0.018991553 0.003245612 -0.000042444 -0.000626569 0.004016720 -0.008391917 0.001186711 0.009700996 -0.000877532 0.002296106 -0.013882860 0.002871312 -0.011130746 -0.001054743 0.010300864 -0.001439162 0.001109009 -0.007234531 0.001245680 -0.008365186 -0.001078580 0.007809793 0.000873121 -0.004420443 0.000532097 -0.009320036 0.006437466 -0.010971338 -0.000619473 0.012894466 -0.001441899 0.001449422 -0.004899964 0.002706585 0.006698613 0.003047890 -0.000457122 0.004601074 0.005778319 0.000207702 -0.002734558 -0.005481137 -0.002678589 -0.001067391 0.001122298 0.006496957 0.001008030 -0.006902004 0.000482352 0.001248677 -0.007588869 0.002475567 -0.003217650 -0.008213659 0.001778084 0.001762617 0.004817707 0.002844859 0.000994631 -0.002578504 0.000967369 -0.006320914 0.003095810 -0.006093791 -0.000441495 0.006955575 -0.000649463 0.000770370 0.002127310 -0.000400578 0.006335746 -0.006317297 0.000519908 -0.000496037 -0.003662536 -0.006616538 0.004481790 0.018991553 0.005620208 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -541.148174995392 -541.148222946312 -0.000047950920 -541.148305526126 -0.000082579814 -541.148304247429 0.000001278697 -541.148305934639 -0.000001687210 -541.148305927260 0.000000007380 -541.148305947727 -0.000000020468 -541.148305948391 -0.000000000663 -541.148305948562 -0.000000000172 -541.148305948560 0.000000000003 -541.148305949 10 5.381695362059e+02 -2.840195902220e+03 9.683457391196e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.913548 -9.913410 -9.912271 -9.910653 -9.902954 -9.901295 -9.900114 -9.899918 -9.899676 -9.899406 -9.898534 -9.898154 -9.890999 -9.886745 -0.785688 -0.766410 -0.707102 -0.691852 -0.687098 -0.649707 -0.616426 -0.613745 -0.558117 -0.534687 -0.525564 -0.503151 -0.458105 -0.438399 -0.418094 -0.407180 -0.400226 -0.383133 -0.371888 -0.369196 -0.367604 -0.358052 -0.356716 -0.338420 -0.335163 -0.319608 -0.310663 -0.306385 -0.297483 -0.289772 -0.283881 -0.235884 -0.216366 -0.213744 -0.199513 -0.052245 -0.034315 -0.029625 -0.010714 0.084352 0.094972 0.099473 0.102711 0.107252 0.112117 0.135385 0.139037 0.141289 0.146670 0.148428 0.152411 0.162963 0.169396 0.170193 0.175973 0.186590 0.196850 0.208490 0.215128 0.223619 0.237170 0.242591 0.250321 0.252952 0.261064 0.274437 0.282337 0.289716 0.293579 0.303888 0.310156 0.321257 0.335132 0.340085 0.347056 0.354376 0.366088 0.372894 0.376997 0.382076 0.391338 0.397537 0.404561 0.407555 0.410098 0.419039 0.420508 0.423968 0.431852 0.435123 0.454442 0.466738 0.480249 0.487313 0.491813 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0.90679 0.80345 0.88570 -0.11802 0.15499 -0.15513 1.17442 0.81388 0.75357 0.43591 0.91272 0.89007 0.76384 -0.10556 -0.10785 0.20767 1.17438 0.81390 0.74776 0.58896 0.91662 0.80164 0.89748 0.11821 0.25342 0.25776 1.17443 0.81402 0.75761 0.38917 0.91310 0.78477 0.87148 -0.18469 0.13514 -0.10015 1.17438 0.81401 0.75079 0.55889 0.92466 0.79994 0.89012 0.08187 0.22391 0.17178 1.17440 0.81399 0.75272 0.55009 0.92805 0.91568 0.76547 0.09483 0.14718 0.24639 1.17440 0.81403 0.75232 0.54286 0.91597 0.92125 0.77273 0.09237 0.15115 0.24510 1.17440 0.81407 0.75101 0.56155 0.93269 0.79944 0.87828 0.19760 0.20949 0.08442 1.17419 0.81428 0.72206 0.74207 0.93815 0.87316 0.91999 0.25030 0.16927 0.22684 1.17441 0.81413 0.75472 0.51911 0.91945 0.79144 0.89501 -0.00580 0.22638 0.13978 1.17440 0.81414 0.75326 0.52929 0.91488 0.92411 0.76946 0.00019 0.12438 0.24712 1.17442 0.81415 0.75524 0.52800 0.93522 0.90519 0.76352 0.13995 -0.01027 0.23466 1.17420 0.81432 0.72352 0.73209 0.91187 0.91854 0.90006 0.21468 0.22362 0.20258 0.51601 0.23272 0.51705 0.24582 0.51664 0.23555 0.51669 0.25534 0.51623 0.25176 0.50893 0.26368 0.50839 0.24408 0.51132 0.26243 0.51655 0.25947 0.51626 0.25721 0.51628 0.25752 0.51031 0.26236 0.51011 0.26641 0.50705 0.25803 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 C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.208072 0.325793 0.261333 -0.570128 0.445106 -0.390342 -0.388797 -0.382191 -0.402942 -0.830312 -0.228619 -0.251231 -0.240075 -0.815474 0.251276 0.237134 0.247816 0.227962 0.232010 0.227382 0.247531 0.226258 0.223980 0.226523 0.226204 0.227329 0.223483 0.234918 0.00000 -1.89361412e-01 6.05555477e-02 6.28626746e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4813 0.1539 0.1598 0.5300 -73.1481 -79.3783 -82.6831 1.5835 -0.3866 -5.4204 5.2551 -0.9751 -4.2800 1.5835 -0.3866 -5.4204 7.2191 -21.6763 -23.8208 17.8634 -6.3005 0.2779 -10.5803 -1.4474 -3.8920 2.8291 -2926.0345 -713.9141 -486.5205 -63.2920 55.6120 -51.7288 149.0667 26.9349 140.5671 -636.8267 -638.5709 -205.2981 17.8012 17.2554 -26.2590 0 -541.1483059 8.778E-9 1.78E-5 3.9070316,-0.7249824,-3.1820493,1.1773175,-0.2874033,-4.0299446 C01 [X(C14H14)] -0.1893614 0.0605555 0.0628627 @ 0.000010706 0.000023755 -0.000009430 -0.000011377 -0.000037600 0.000059857 -0.000033959 -0.000017614 -0.000025552 0.000047679 0.000013785 -0.000021738 -0.000029900 0.000007987 -0.000013851 -0.000034343 0.000019467 -0.000054933 -0.000008423 -0.000011417 0.000012266 0.000009990 -0.000001657 0.000002846 -0.000001512 -0.000026072 0.000021262 0.000033100 0.000018082 -0.000018905 0.000035163 0.000008620 -0.000019736 0.000004008 -0.000006610 0.000002408 0.000004045 0.000006629 0.000008827 -0.000001428 0.000003550 0.000011157 -0.000008811 0.000009029 -0.000003518 -0.000008354 -0.000019637 0.000010622 0.000002126 0.000006551 -0.000003534 0.000007723 -0.000007504 -0.000002740 0.000005258 0.000002232 -0.000006501 0.000007197 0.000015577 0.000034419 0.000010789 0.000005992 0.000020568 -0.000014919 -0.000006626 0.000001946 -0.000010396 -0.000002157 0.000004303 0.000001134 0.000009100 0.000001982 -0.000002409 0.000002754 -0.000005602 -0.000011789 -0.000010618 -0.000014632 0.000010541 -0.000007792 0.000012211 -0.000011838 0.000002193 -0.000004003 168.14979999999997 AuxInfo=1/0/N:14,10,13,12,11,9,8,6,7,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s2;s1;s3;s5;s3;s6s9;s7;s8s12;s5;s4;s6;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000069142 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.14979999999997 0 1 AuxInfo=1/0/N:14,10,13,12,11,9,8,6,7,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s2;s1;s3;s5;s3;s6s9;s7;s8s12;s5;s4;s6;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15057.inp" -scrdir="/scratch/" chk=000069142-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 000069142 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000114 0.000039 0.158170 0.032705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.801875e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 792.5323333936 168 392 168 49 49 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 28 28 28 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 0 168.14979999999997 AuxInfo=1/0/N:14,10,13,12,11,9,8,6,7,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s2;s1;s3;s5;s3;s6s9;s7;s8s12;s5;s4;s6;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.497758 0.000000 1.432059 2.575164 0.000000 2.527192 1.421601 3.720901 0.000000 3.843347 2.483248 4.959160 1.416681 0.000000 2.551212 1.420779 3.197644 2.439044 2.845804 0.000000 1.423513 2.505920 2.458638 3.048202 4.405975 3.675153 0.000000 2.451541 3.851001 1.419559 4.885168 6.213238 4.551939 2.797897 0.000000 4.344322 2.847170 5.286036 2.435762 1.418577 2.451236 5.145559 6.646274 0.000000 2.595402 3.075378 1.522113 4.242844 5.212680 3.170617 3.879485 2.528717 5.245512 0.000000 3.841309 2.457941 4.560438 2.807935 2.456889 1.411108 4.849263 5.939093 1.412840 4.361181 0.000000 2.475184 3.820194 2.857439 4.410876 5.791977 4.905687 1.409661 2.438545 6.540562 4.377869 6.167060 0.000000 2.852825 4.349024 2.475939 5.179372 6.576556 5.263433 2.437029 1.411337 7.191721 3.846676 6.630760 1.412961 0.000000 5.077092 3.872581 6.236633 2.552998 1.519808 4.365483 5.394454 7.399926 2.555721 6.558099 3.853483 6.717098 7.622228 0.000000 2.718454 2.174512 3.918713 1.097466 2.173605 3.431369 2.837113 4.861495 3.429741 4.667256 3.905236 4.063375 4.939377 2.749967 0.000000 2.772897 2.181818 3.018467 3.435432 3.940673 1.095145 3.944408 4.274370 3.440759 2.814927 2.174378 4.975820 5.110450 5.460205 4.340684 0.000000 2.172618 2.677912 3.446446 2.802985 4.019578 3.856970 1.096142 3.893915 4.874526 4.762731 4.805476 2.171904 3.430172 4.831850 2.500818 4.320254 0.000000 3.441745 4.738808 2.169869 5.815496 7.097159 5.277748 3.895019 1.097225 7.442098 2.696647 6.647468 3.431137 2.172090 8.308145 5.827524 4.864745 4.991084 0.000000 5.441278 3.944112 6.360853 3.432458 2.180324 3.443409 6.213436 7.732297 1.096965 6.225505 2.179197 7.615037 8.288069 2.762050 4.338962 4.343469 5.875036 8.506871 0.000000 3.133350 3.454768 2.188773 4.764464 5.601745 3.120979 4.404452 3.086873 5.377735 1.107307 4.264137 4.914016 4.376852 7.044365 5.353423 2.416698 5.240799 3.156908 6.303929 0.000000 2.782003 2.754656 2.188904 3.713005 4.497455 2.782412 4.165469 3.403484 4.493340 1.102993 3.742005 4.916200 4.611392 5.798026 4.227234 2.721269 4.885142 3.684345 5.415738 1.776738 0.000000 3.452321 4.085688 2.170217 5.146032 6.137522 4.257174 4.593081 2.646407 6.228461 1.104312 5.394034 4.838801 4.037777 7.404854 5.440456 3.888144 5.556947 2.394101 7.182104 1.778688 1.790236 0.000000 4.721946 3.447862 5.272184 3.903951 3.448146 2.173335 5.773119 6.633769 2.177193 4.869951 1.096030 7.038614 7.411200 4.731138 5.001265 2.498366 5.770042 7.247424 2.507187 4.551201 4.288676 5.867291 0.000000 3.463271 4.682295 3.953045 5.086342 6.420041 5.799582 2.176463 3.436602 7.258834 5.473473 6.991182 1.095648 2.183597 7.192272 4.607474 5.918641 2.501433 4.342547 8.301310 5.991129 5.993210 5.911193 7.880656 0.000000 3.948642 5.444863 3.463163 6.247410 7.651628 6.336651 3.435001 2.178408 8.286951 4.707018 7.713546 2.183463 1.095869 8.654294 5.941337 6.122483 4.342017 2.500729 9.383108 5.195610 5.543093 4.715271 8.470789 2.524578 0.000000 5.103598 4.121206 6.210164 2.718696 2.182272 4.882300 5.316243 7.264634 3.429165 6.608198 4.607515 6.530661 7.420056 1.104299 2.502272 5.960873 4.795725 8.158354 3.756204 7.246729 5.861775 7.346485 5.560508 6.961008 8.401737 0.000000 5.933742 4.631238 6.993850 3.426376 2.181705 4.886816 6.393044 8.226879 2.720488 7.117236 4.111828 7.730674 8.563160 1.104364 3.742068 5.963375 5.887703 9.076899 2.518119 7.555565 6.250087 7.938059 4.818104 8.254313 9.609635 1.787297 0.000000 5.506811 4.367995 6.790707 3.083961 2.178319 4.864690 5.597531 7.886463 3.086528 7.271311 4.349166 6.899726 7.950432 1.107588 3.191278 5.932985 4.850608 8.861095 3.196975 7.702829 6.608118 8.171307 5.182196 7.237777 8.958118 1.780966 1.780883 0.000000 C14H14 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 0 168.14979999999997 AuxInfo=1/0/N:14,10,13,12,11,9,8,6,7,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s2;s1;s3;s5;s3;s6s9;s7;s8s12;s5;s4;s6;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4064544 0.4181116 0.3505890 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= 6328 NPrTT= 32214 LenC2= 5923 LenP2D= 20199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 7.30D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.914298937110 -541.008135966153 -0.093837029043 -541.144700334151 -0.136564367999 -541.140256217929 0.004444116222 -541.147954370733 -0.007698152804 -541.148248893594 -0.000294522861 -541.148258219933 -0.000009326339 -541.148259891874 -0.000001671942 -541.148299811660 -0.000039919785 -541.148300031254 -0.000000219595 -541.148300001255 0.000000030000 -541.148300118355 -0.000000117100 -541.148300121586 -0.000000003231 -541.148300121826 -0.000000000240 -541.148300121898 -0.000000000072 -541.148300121891 0.000000000008 -541.148300122 16 5.381696010434e+02 -2.840195931506e+03 9.683456969467e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191888. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.70D-15 1.15D-09 XBig12= 4.28D+02 1.43D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.70D-15 1.15D-09 XBig12= 6.05D+01 2.26D+00. 84 vectors produced by pass 2 Test12= 6.70D-15 1.15D-09 XBig12= 2.63D-01 6.31D-02. 84 vectors produced by pass 3 Test12= 6.70D-15 1.15D-09 XBig12= 4.50D-05 6.21D-04. 52 vectors produced by pass 4 Test12= 6.70D-15 1.15D-09 XBig12= 9.63D-09 1.07D-05. 5 vectors produced by pass 5 Test12= 6.70D-15 1.15D-09 XBig12= 1.66D-12 8.32D-08. 2 vectors produced by pass 6 Test12= 6.70D-15 1.15D-09 XBig12= 7.36D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 395 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.209 -5.913 149.812 2.474 -1.414 85.535 379.231 -13.311 301.107 8.511 -6.895 145.166 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1343.400S Sat Jun 3 14:43:12 2017 -9.91355 -9.91341 -9.91227 -9.91065 -9.90296 -9.90129 -9.90011 -9.89992 -9.89968 -9.89940 -9.89853 -9.89816 -9.89100 -9.88674 -0.78569 -0.76641 -0.70710 -0.69185 -0.68710 -0.64971 -0.61643 -0.61375 -0.55812 -0.53469 -0.52556 -0.50315 -0.45810 -0.43840 -0.41810 -0.40718 -0.40023 -0.38313 -0.37189 -0.36920 -0.36761 -0.35805 -0.35672 -0.33842 -0.33516 -0.31961 -0.31066 -0.30638 -0.29748 -0.28977 -0.28388 -0.23589 -0.21637 -0.21375 -0.19952 -0.05225 -0.03432 -0.02963 -0.01072 0.08436 0.09497 0.09947 0.10271 0.10725 0.11212 0.13539 0.13904 0.14129 0.14667 0.14842 0.15241 0.16296 0.16939 0.17020 0.17597 0.18660 0.19685 0.20849 0.21513 0.22363 0.23717 0.24259 0.25033 0.25294 0.26105 0.27446 0.28234 0.28972 0.29360 0.30390 0.31013 0.32125 0.33513 0.34008 0.34705 0.35437 0.36609 0.37288 0.37701 0.38208 0.39133 0.39755 0.40455 0.40755 0.41009 0.41904 0.42055 0.42397 0.43189 0.43513 0.45442 0.46673 0.48024 0.48732 0.49182 0.51770 0.53277 0.55505 0.56403 0.56967 0.59391 0.62065 0.62964 0.64092 0.65277 0.65748 0.66458 0.67518 0.73658 0.75197 0.76260 0.77958 0.84860 0.88710 0.90051 0.91299 0.93705 0.94839 0.96391 0.97449 0.99963 1.02507 1.04086 1.05355 1.07547 1.08969 1.09686 1.11902 1.13382 1.16735 1.18496 1.20485 1.21712 1.25447 1.27459 1.28157 1.31527 1.36374 1.46619 1.49224 22.28658 22.44238 22.54579 22.55665 22.58104 22.62553 22.62900 22.63900 22.66813 22.69197 22.70359 22.71151 22.79268 22.79592 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 C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.207844 0.325822 0.261484 -0.569985 0.444866 -0.390290 -0.388809 -0.382239 -0.402786 -0.830338 -0.228613 -0.251257 -0.240040 -0.815458 0.251256 0.237138 0.247813 0.227981 0.231997 0.227392 0.247520 0.226268 0.223964 0.226530 0.226190 0.227332 0.223492 0.234929 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 C C C C C C C C C C C C C C 0.207844 0.325822 0.261484 -0.318729 0.444866 -0.153152 -0.140996 -0.154258 -0.170789 -0.129159 -0.004649 -0.024727 -0.013850 -0.129704 0.00000 -1.87586777e-01 2.60471588e-02 8.72723649e-02 2.14209439e+02 -5.91259526e+00 1.49811939e+02 2.47424222e+00 -1.41394395e+00 8.55345789e+01 -9.8883 -5.1124 -4.4845 -0.0003 0.0001 0.0004 17.5712 47.5261 79.6377 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1544 47.5117 79.6250 102.4811 165.7436 182.0318 208.1273 258.3570 273.8459 307.3931 365.3064 407.2748 447.0235 461.0246 515.8129 520.3486 549.0518 589.7935 619.3340 693.7789 711.5212 733.7243 761.6266 781.0259 801.4493 859.8010 873.5846 897.9448 916.4282 949.3041 980.5486 984.7016 986.0643 986.9568 990.7180 1035.3646 1043.3277 1048.3996 1056.9564 1096.0998 1121.2701 1174.4245 1181.7004 1195.9629 1212.8133 1276.1598 1295.6135 1308.6907 1361.2459 1369.9732 1398.8610 1399.4005 1414.1857 1428.4764 1468.1955 1471.2928 1473.8869 1474.3513 1479.2809 1496.1466 1578.3343 1592.3867 1609.9055 1613.2626 2974.4241 2976.0132 3055.4623 3055.6509 3084.3090 3090.9379 3115.7451 3117.5162 3120.0277 3126.4198 3136.4810 3140.3733 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