Gaussian 09 GINC-KIMIK2070 CBGUSER 000269381 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.14919999999995 0 1 AuxInfo=1/0/N:11,13,14,15,10,12,8,9,5,7,4,6,2,3,1/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:27OC3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHH/rB:;s1s2;s2;s2;s1s4;s3;s5;s7s8;s4;s5;s6;s7;s10;s12s14;s8;s9;s10;s11;s11;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19696.inp" -scrdir="/scratch/" chk=000269381.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269381 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 3 4 4 5 5 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 3 6 3 4 5 7 6 10 8 11 12 9 13 9 16 17 14 18 19 20 21 15 22 23 24 25 15 26 27 1.4121 1.4082 1.4247 1.4544 1.4008 1.3963 1.4295 1.3916 1.405 1.4905 1.3878 1.4035 1.4883 1.4014 1.0889 1.0903 1.4015 1.0872 1.1005 1.0978 1.1005 1.4006 1.0853 1.1011 1.0992 1.0992 1.4032 1.0887 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 1 1 2 2 2 6 2 2 8 1 1 4 3 3 9 5 5 9 7 7 8 4 4 14 5 5 5 19 19 20 6 6 15 7 7 7 23 23 24 10 10 15 12 12 14 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 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 6 4 5 5 2 7 7 6 10 10 8 11 11 4 12 12 9 13 13 9 16 16 8 17 17 14 18 18 19 20 21 20 21 21 15 22 22 23 24 25 24 25 25 15 26 26 14 27 27 104.6611 105.8093 118.9982 135.1925 111.9147 123.8359 124.2494 105.8282 135.6385 118.5333 117.5348 121.1375 121.3277 111.7866 124.2782 123.9351 115.1799 122.2475 122.5726 122.0515 119.2408 118.7077 121.9863 118.9343 119.0794 118.4487 120.819 120.7323 111.0624 112.8383 111.0565 107.1252 107.3562 107.1285 115.9592 121.7789 122.2619 111.7809 111.4722 111.463 107.1347 107.132 107.6075 121.6017 119.2459 119.1524 121.5219 119.1051 119.373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 6 6 3 3 4 4 5 5 3 3 5 5 3 3 4 4 1 1 2 2 2 2 10 10 2 2 6 6 2 2 11 11 2 2 2 8 8 8 1 1 4 4 3 3 13 13 3 3 3 9 9 9 5 5 16 16 4 4 18 18 6 6 22 22 10 10 26 26 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 14 14 14 14 3 3 6 6 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 2 7 4 12 1 7 1 7 6 10 6 10 8 11 8 11 9 13 9 13 1 12 1 12 14 18 14 18 9 16 9 16 19 20 21 19 20 21 15 22 15 22 8 17 8 17 23 24 25 23 24 25 7 17 7 17 15 26 15 26 14 27 14 27 12 27 12 27 0.0031 -179.9968 -0.0028 179.998 -0.0023 179.9976 179.9906 -0.0095 0.0005 -179.9965 -179.9907 0.0123 0.0061 -179.9909 179.9964 -0.0006 -179.9942 0.0034 0.0059 -179.9966 0.0014 -179.9994 179.9991 -0.0017 179.9997 0.0003 0.0029 -179.9965 -0.0001 -179.9959 179.997 0.0012 59.6159 179.9189 -59.7779 -120.3811 -0.078 120.2251 179.9987 0.0007 -0.0004 -179.9984 0.0006 -179.9997 -179.997 0.0028 0.158 120.0329 -119.707 -179.8446 -59.9698 60.2904 -0.0034 179.9968 179.9924 -0.0074 -0.0022 -179.9999 179.9972 -0.0005 0.0012 -179.9983 179.9993 -0.0003 0.0001 179.9996 179.9978 -0.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 162 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 27 27 27 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= 33762 LenC2= 6144 LenP2D= 21110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.81D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00892 0.00921 0.01532 0.01577 0.01666 0.01710 0.01806 0.01851 0.01897 0.01936 0.02042 0.02050 0.02056 0.02057 0.02066 0.02074 0.02086 0.02139 0.02157 0.02174 0.07227 0.07234 0.07251 0.07258 0.13610 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16023 0.16126 0.21921 0.22431 0.22735 0.24208 0.24544 0.24917 0.25000 0.25000 0.25003 0.27166 0.33110 0.33477 0.33599 0.33630 0.33664 0.33774 0.33813 0.34007 0.34779 0.34815 0.34914 0.34959 0.35061 0.35174 0.35395 0.35973 0.39050 0.41592 0.41973 0.42249 0.42979 0.43511 0.43999 0.45044 0.45158 0.45364 0.46221 0.46652 0.49336 RFO step: Lambda=-7.38013394D-06. 1 2 3 0.00084544 0.00000105 0.00000000 0.00000129 0.00000097 0.00000097 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 D65 D66 D67 D68 2.68805 2.67540 2.69705 2.76734 2.68533 2.65452 2.70047 2.67658 2.67644 2.86341 2.64507 2.68071 2.86347 2.68251 2.07181 2.07289 2.67136 2.06733 2.09257 2.08510 2.09259 2.67543 2.06650 2.08251 2.09022 2.09026 2.68581 2.06994 2.07012 1.83953 1.85155 2.08493 2.34670 1.93980 2.16136 2.18202 1.85291 2.36516 2.06512 2.03533 2.12528 2.12257 1.94098 2.17778 2.16443 1.99576 2.14055 2.14688 2.13370 2.07251 2.07698 2.13462 2.06823 2.08033 2.07360 2.11317 2.09641 1.94558 1.94167 1.94557 1.87951 1.86848 1.87949 2.03395 2.11904 2.13020 1.94254 1.94032 1.94033 1.88325 1.88309 1.87136 2.11555 2.08508 2.08256 2.11372 2.08185 2.08761 0.00004 -3.14154 -0.00002 3.14157 -0.00004 3.14154 3.14154 -0.00006 0.00003 -3.14151 -3.14155 0.00010 0.00006 -3.14158 -3.14155 0.00000 3.14158 -0.00012 0.00000 3.14148 -0.00001 3.14159 3.14154 -0.00005 3.14158 0.00002 0.00005 -3.14151 0.00000 3.14158 -3.14154 0.00004 1.04242 3.14061 -1.04442 -2.09923 -0.00103 2.09712 -3.14157 0.00002 0.00002 -3.14158 0.00006 -3.14154 -3.14142 0.00016 0.00301 2.10298 -2.09675 -3.13870 -1.03873 1.04473 -0.00007 3.14153 3.14154 -0.00005 -0.00001 3.14159 3.14154 -0.00004 0.00002 -3.14159 -3.14157 0.00001 -0.00002 3.14159 3.14156 -0.00002 0.00086 0.00046 -0.00060 0.00009 -0.00002 0.00007 -0.00068 0.00010 -0.00018 0.00011 0.00015 -0.00038 0.00034 -0.00013 -0.00004 -0.00004 -0.00045 -0.00014 -0.00018 -0.00017 -0.00019 -0.00048 -0.00010 -0.00021 -0.00018 -0.00018 0.00003 -0.00003 -0.00007 -0.00004 0.00029 -0.00016 -0.00013 -0.00033 0.00003 0.00030 0.00019 -0.00006 -0.00013 -0.00007 0.00012 -0.00005 -0.00011 -0.00001 0.00011 -0.00013 0.00002 0.00011 0.00016 0.00002 -0.00018 -0.00010 0.00010 -0.00001 0.00005 -0.00007 0.00002 -0.00011 -0.00022 -0.00011 0.00018 0.00012 0.00018 0.00003 -0.00004 0.00001 -0.00020 -0.00019 -0.00019 0.00024 0.00024 0.00013 0.00006 0.00006 -0.00012 -0.00012 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00004 0.00000 0.00005 -0.00004 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 0.00044 0.00003 -0.00057 -0.00080 0.00012 -0.00022 -0.00034 -0.00002 -0.00028 -0.00019 -0.00017 -0.00013 -0.00009 -0.00012 0.00007 0.00003 -0.00053 0.00011 -0.00002 0.00012 -0.00002 -0.00058 0.00012 -0.00008 0.00005 0.00004 0.00033 -0.00005 -0.00005 -0.00105 -0.00014 0.00029 -0.00015 0.00063 -0.00053 -0.00010 0.00003 -0.00027 0.00024 -0.00025 0.00035 -0.00010 0.00053 -0.00061 0.00008 -0.00001 -0.00011 0.00012 0.00002 0.00009 -0.00011 0.00005 0.00004 -0.00009 -0.00041 0.00025 0.00016 -0.00048 -0.00099 -0.00048 0.00081 0.00047 0.00081 -0.00014 0.00013 0.00001 -0.00093 -0.00072 -0.00072 0.00106 0.00106 0.00041 0.00025 -0.00024 -0.00001 -0.00002 -0.00025 0.00027 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00006 0.00000 0.00003 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00024 -0.00020 0.00002 0.00024 -0.00020 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 0.00223 0.00130 -0.00135 0.00059 0.00003 0.00034 -0.00184 0.00042 -0.00025 0.00064 0.00054 -0.00078 0.00140 -0.00012 -0.00010 -0.00010 -0.00078 -0.00047 -0.00057 -0.00060 -0.00057 -0.00080 -0.00031 -0.00067 -0.00059 -0.00059 0.00005 -0.00003 -0.00018 0.00080 0.00118 -0.00079 -0.00039 -0.00171 0.00032 0.00138 0.00052 0.00011 -0.00062 -0.00031 0.00045 -0.00014 -0.00080 0.00035 0.00044 -0.00063 0.00016 0.00048 0.00083 0.00023 -0.00106 -0.00049 0.00059 -0.00010 0.00039 -0.00050 0.00011 -0.00056 -0.00118 -0.00056 0.00094 0.00059 0.00094 0.00024 -0.00035 0.00011 -0.00075 -0.00115 -0.00116 0.00150 0.00149 0.00027 0.00017 0.00061 -0.00078 -0.00063 0.00088 -0.00026 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00020 0.00021 0.00022 0.00021 0.00021 0.00022 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00018 0.00079 -0.00041 0.00016 0.00077 -0.00043 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00267 0.00133 -0.00192 -0.00021 0.00015 0.00012 -0.00217 0.00040 -0.00053 0.00045 0.00037 -0.00091 0.00131 -0.00024 -0.00003 -0.00007 -0.00131 -0.00036 -0.00059 -0.00049 -0.00059 -0.00137 -0.00020 -0.00075 -0.00055 -0.00055 0.00038 -0.00008 -0.00023 -0.00025 0.00104 -0.00050 -0.00055 -0.00108 -0.00021 0.00128 0.00055 -0.00016 -0.00039 -0.00056 0.00080 -0.00024 -0.00027 -0.00026 0.00052 -0.00065 0.00005 0.00060 0.00085 0.00032 -0.00117 -0.00044 0.00062 -0.00019 -0.00003 -0.00025 0.00028 -0.00104 -0.00217 -0.00104 0.00174 0.00105 0.00175 0.00011 -0.00022 0.00011 -0.00169 -0.00188 -0.00189 0.00255 0.00254 0.00067 0.00042 0.00036 -0.00079 -0.00064 0.00063 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00020 0.00024 0.00028 0.00021 0.00024 0.00028 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00020 0.00102 -0.00061 0.00018 0.00101 -0.00063 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 2.69072 2.67673 2.69513 2.76713 2.68548 2.65465 2.69829 2.67697 2.67591 2.86386 2.64544 2.67981 2.86479 2.68228 2.07178 2.07282 2.67005 2.06697 2.09198 2.08462 2.09200 2.67406 2.06631 2.08176 2.08967 2.08972 2.68619 2.06986 2.06989 1.83928 1.85260 2.08443 2.34616 1.93872 2.16115 2.18331 1.85346 2.36499 2.06474 2.03477 2.12608 2.12234 1.94072 2.17752 2.16495 1.99511 2.14060 2.14748 2.13456 2.07282 2.07581 2.13419 2.06885 2.08015 2.07358 2.11292 2.09669 1.94454 1.93950 1.94453 1.88125 1.86953 1.88123 2.03405 2.11882 2.13032 1.94086 1.93844 1.93844 1.88580 1.88563 1.87204 2.11597 2.08544 2.08177 2.11308 2.08248 2.08762 0.00004 -3.14154 -0.00001 3.14157 -0.00005 3.14153 3.14156 -0.00005 0.00004 -3.14151 -3.14157 0.00006 0.00005 -3.14159 -3.14152 0.00002 3.14157 -0.00014 -0.00001 3.14146 -0.00002 3.14158 3.14155 -0.00004 3.14159 0.00002 0.00004 -3.14153 0.00000 3.14157 -3.14155 0.00002 1.04262 3.14085 -1.04414 -2.09902 -0.00079 2.09740 -3.14157 0.00002 0.00001 -3.14159 0.00006 -3.14153 -3.14141 0.00018 0.00321 2.10401 -2.09736 -3.13851 -1.03772 1.04410 -0.00006 3.14154 3.14156 -0.00003 -0.00001 3.14159 3.14155 -0.00003 0.00001 -3.14159 -3.14157 0.00001 -0.00001 3.14159 3.14157 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000859 0.000162 0.004248 0.000846 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.580507e-06 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 2 2 2 3 4 4 5 5 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 3 6 3 4 5 7 6 10 8 11 12 9 13 9 16 17 14 18 19 20 21 15 22 23 24 25 15 26 27 1.4225 1.4158 1.4272 1.4644 1.421 1.4047 1.429 1.4164 1.4163 1.5153 1.3997 1.4186 1.5153 1.4195 1.0964 1.0969 1.4136 1.094 1.1073 1.1034 1.1074 1.4158 1.0935 1.102 1.1061 1.1061 1.4213 1.0954 1.0955 -DE/DX = 0.0009|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 3 3 3 4 1 1 2 2 2 6 2 2 8 1 1 4 3 3 9 5 5 9 7 7 8 4 4 14 5 5 5 19 19 20 6 6 15 7 7 7 23 23 24 10 10 15 12 12 14 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 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 6 4 5 5 2 7 7 6 10 10 8 11 11 4 12 12 9 13 13 9 16 16 8 17 17 14 18 18 19 20 21 20 21 21 15 22 22 23 24 25 24 25 25 15 26 26 14 27 27 105.3973 106.0862 119.4575 134.4562 111.1426 123.8367 125.0207 106.1637 135.5135 118.3228 116.616 121.7694 121.6146 111.2101 124.7774 124.0125 114.3486 122.6442 123.0072 122.2523 118.7458 119.0019 122.3049 118.5008 119.1943 118.8087 121.0757 120.1156 111.4738 111.2494 111.4729 107.6879 107.0562 107.6868 116.5366 121.4119 122.0516 111.2995 111.1723 111.1725 107.9024 107.8928 107.2213 121.212 119.466 119.3219 121.1075 119.2811 119.6115 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 6 6 3 3 4 4 5 5 3 3 5 5 3 3 4 4 1 1 2 2 2 2 10 10 2 2 6 6 2 2 11 11 2 2 2 8 8 8 1 1 4 4 3 3 13 13 3 3 3 9 9 9 5 5 16 16 4 4 18 18 6 6 22 22 10 10 26 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 14 14 14 3 3 6 6 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 2 7 4 12 1 7 1 7 6 10 6 10 8 11 8 11 9 13 9 13 1 12 1 12 14 18 14 18 9 16 9 16 19 20 21 19 20 21 15 22 15 22 8 17 8 17 23 24 25 23 24 25 7 17 7 17 15 26 15 26 14 27 14 27 12 27 12 0.0021 -179.9973 -0.0011 179.9988 -0.0023 179.9971 179.9972 -0.0035 0.0015 -179.995 -179.9978 0.0056 0.0034 -179.9995 -179.9973 -0.0002 179.9991 -0.0069 -0.0002 179.9938 -0.0003 179.9998 179.997 -0.0029 179.999 0.0012 0.0027 -179.9951 -0.0001 179.9992 -179.9972 0.0021 59.7262 179.9438 -59.8406 -120.2769 -0.0592 120.1563 -179.9989 0.0009 0.0009 -179.9993 0.0037 -179.9967 -179.9903 0.0093 0.1725 120.4919 -120.135 -179.834 -59.5146 59.8585 -0.0037 179.9967 179.997 -0.0026 -0.0008 179.9999 179.997 -0.0023 0.0011 -179.9999 -179.9987 0.0003 -0.0012 179.9998 179.9981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:11,13,14,15,10,12,8,9,5,7,4,6,2,3,1/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:27OC3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHH/rB:;s1s2;s2;s2;s1s4;s3;s5;s7s8;s4;s5;s6;s7;s10;s12s14;s8;s9;s10;s11;s11;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350630 0.000000 1.412124 1.424660 0.000000 2.349616 1.454353 2.296465 0.000000 3.653624 1.400848 2.434547 2.639773 0.000000 1.408160 2.300609 2.232395 1.429521 3.692773 0.000000 2.477851 2.493711 1.396345 3.649070 2.890496 3.583800 0.000000 4.146004 2.399191 2.741008 3.828356 1.404994 4.603937 2.453104 0.000000 3.700825 2.796822 2.363759 4.211379 2.455153 4.562183 1.403537 1.401416 0.000000 3.640070 2.635496 3.680265 1.391648 3.443202 2.425028 5.008169 4.799686 5.426896 0.000000 4.867197 2.518587 3.814690 3.213211 1.490494 4.549932 4.380910 2.524520 3.821549 3.419450 0.000000 2.471895 3.642898 3.578123 2.486886 5.008801 1.387812 4.876130 5.984321 5.931060 2.869904 5.698547 0.000000 2.977974 3.858641 2.526334 4.797849 4.378699 4.341531 1.488256 3.827904 2.536519 6.189079 5.869146 5.428832 0.000000 4.142972 3.829218 4.600568 2.399839 4.801246 2.742237 5.990321 6.120895 6.609686 1.401527 4.810972 2.446598 6.990047 0.000000 3.698229 4.214147 4.561422 2.799909 5.433750 2.364220 5.937172 6.611791 6.818512 2.448331 5.771449 1.400633 6.674324 1.403203 0.000000 5.234818 3.389063 3.829539 4.764292 2.157380 5.648445 3.423582 1.088878 2.148394 5.586886 2.731023 7.018551 4.684214 6.956077 7.564066 0.000000 4.613248 3.886678 3.360798 5.299758 3.429459 5.588148 2.153898 2.153568 1.090269 6.514557 4.677741 6.937958 2.748665 7.698794 7.877878 2.454345 0.000000 4.509661 2.989575 4.270378 2.160766 3.354765 3.423273 5.480213 4.759729 5.635718 1.087177 2.865187 3.956991 6.791903 2.168765 3.432827 5.371568 6.693047 0.000000 5.069839 2.839121 4.177340 3.209691 2.147448 4.575129 4.889420 3.253864 4.466021 3.157709 1.100460 5.599177 6.351502 4.476452 5.522267 3.497822 5.350577 2.497979 0.000000 5.780492 3.444167 4.601794 4.290731 2.167258 5.592155 4.904715 2.653795 4.053646 4.501460 1.097829 6.777544 6.369600 5.883872 6.868462 2.398525 4.712629 3.866502 1.768537 0.000000 5.071086 2.840098 4.178023 3.211663 2.147390 4.576951 4.889392 3.252924 4.465321 3.160219 1.100481 5.601296 6.351493 4.479031 5.524706 3.496327 5.349537 2.500537 1.773303 1.768592 0.000000 2.763004 4.458923 4.089287 3.471272 5.855889 2.165731 5.238702 6.693540 6.440854 3.955151 6.674628 1.085312 5.502146 3.439792 2.182322 7.760706 7.375672 5.042271 6.608506 7.735799 6.610526 0.000000 2.526462 4.071016 2.646645 4.700937 4.888990 3.932864 2.154885 4.607986 3.449467 6.070364 6.356207 4.814105 1.101125 6.669082 6.147785 5.558771 3.815048 6.817998 6.750172 6.995976 6.749816 4.708083 0.000000 3.734161 4.505566 3.255277 5.491419 4.892379 5.070429 2.149570 4.195014 2.869980 6.866131 6.356509 6.137247 1.099161 7.685428 7.378090 4.933950 2.821058 7.431988 6.979900 6.770287 6.750973 6.181041 1.770253 0.000000 3.730753 4.504106 3.253363 5.488936 4.892194 5.067056 2.149475 4.196229 2.871894 6.863615 6.356295 6.133339 1.099185 7.682269 7.374355 4.935868 2.824733 7.430006 6.750385 6.770426 6.979701 6.176758 1.770241 1.774064 0.000000 5.231542 4.760671 5.642319 3.386090 5.580297 3.830787 7.021919 6.950182 7.557402 2.154215 5.338919 3.421534 8.063090 1.088747 2.154709 7.704841 8.647348 2.489069 4.905223 6.355366 4.907838 4.327934 7.757453 8.749697 8.746590 0.000000 4.608336 5.302039 5.586156 3.889603 6.521278 3.359141 6.941895 7.700457 7.876746 3.425780 6.810599 2.152938 7.577676 2.158136 1.090018 8.653875 8.926235 4.319372 6.515927 7.904205 6.518426 2.510400 6.958680 8.270972 8.266979 2.468215 0.000000 1.0747553 0.5155458 0.3499454 -9.91255 -9.91102 -9.90899 -9.90846 -9.90783 -9.90332 -9.89961 -9.89623 -9.89072 -9.88598 -1.01273 -0.79326 -0.78649 -0.72983 -0.70861 -0.68160 -0.66265 -0.65662 -0.59681 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1.10302 1.14138 1.15559 1.16902 1.18745 1.21739 1.22691 1.27140 1.27536 1.30627 1.38456 1.43695 1.47817 1.79393 22.28057 22.45836 22.55081 22.56242 22.58365 22.59445 22.63048 22.64664 22.67618 22.68600 22.71952 22.74755 22.80449 22.83792 41.55223 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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0.22565 1.17429 0.81409 0.74769 0.54475 0.91191 0.95440 0.78715 0.04458 0.15542 0.24339 1.17414 0.81431 0.72286 0.71718 0.94075 0.88590 0.92959 0.25341 0.16319 0.22077 1.17436 0.81411 0.75157 0.52296 0.93087 0.92348 0.77173 0.09749 0.03102 0.24958 1.17438 0.81413 0.75482 0.52441 0.93832 0.91835 0.76221 0.12143 -0.03923 0.24582 0.51992 0.24800 0.51856 0.24697 0.52014 0.23106 0.51073 0.25511 0.51353 0.25001 0.51071 0.25510 0.51537 0.22452 0.50962 0.23438 0.51019 0.25704 0.51018 0.25694 0.51895 0.25278 0.51814 0.25028 -0.1304 0.9928 0.0000 1.0013 -75.0187 -79.0512 -92.4352 0.5093 0.0007 0.0024 7.1497 3.1172 -10.2668 0.5093 0.0007 0.0024 17.8334 4.0402 -0.0329 4.2288 -10.4050 -0.0091 -0.2447 -4.1765 -0.0062 0.0024 -2475.6150 -1334.8704 -113.1041 -28.7946 -0.0205 -41.8833 -0.0702 0.0464 -0.0414 -617.0265 -529.3530 -256.9560 -0.0200 0.0217 1.9107 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 0 184.14919999999995 AuxInfo=1/0/N:11,13,14,15,10,12,8,9,5,7,4,6,2,3,1/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:27OC3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHH/rB:;s1s2;s2;s2;s1s4;s3;s5;s7s8;s4;s5;s6;s7;s10;s12s14;s8;s9;s10;s11;s11;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350497 0.000000 1.422455 1.427216 0.000000 2.347423 1.464411 2.310774 0.000000 3.679540 1.421013 2.459872 2.660568 0.000000 1.415759 2.313385 2.257687 1.429025 3.723174 0.000000 2.494361 2.512211 1.404714 3.674980 2.933455 3.615090 0.000000 4.171211 2.414234 2.757506 3.851821 1.416309 4.636972 2.485908 0.000000 3.722608 2.811331 2.372486 4.236315 2.483297 4.595474 1.418573 1.419525 0.000000 3.662890 2.666484 3.718422 1.416384 3.470177 2.443118 5.057914 4.835907 5.471653 0.000000 4.913223 2.565656 3.864705 3.253502 1.515253 4.595811 4.448650 2.559661 3.874830 3.449396 0.000000 2.494834 3.667544 3.615715 2.497809 5.048112 1.399712 4.918801 6.028527 5.976772 2.885273 5.748415 0.000000 3.015630 3.901950 2.562357 4.844719 4.448670 4.390830 1.515285 3.888365 2.578826 6.260695 5.963898 5.486250 0.000000 4.183347 3.873458 4.655818 2.436014 4.843032 2.775640 6.054758 6.172280 6.670043 1.413621 4.850791 2.470550 7.074606 0.000000 3.737207 4.258748 4.617109 2.832784 5.485265 2.394643 5.999410 6.670544 6.881621 2.469946 5.827209 1.415775 6.751850 1.421271 0.000000 5.267429 3.411419 3.853540 4.793568 2.168286 5.687292 3.463554 1.096356 2.173973 5.625081 2.757585 7.067928 4.752079 7.008674 7.626352 0.000000 4.641176 3.907938 3.374997 5.331147 3.462917 5.627497 2.168091 2.176542 1.096927 6.566032 4.735866 6.989866 2.784384 7.765816 7.947336 2.486133 0.000000 4.538096 3.027114 4.312526 2.191473 3.381071 3.447939 5.536205 4.797378 5.684597 1.093982 2.887690 3.979126 6.871261 2.178761 3.458096 5.409491 6.748768 0.000000 5.124923 2.896311 4.237680 3.260499 2.179603 4.629251 4.965485 3.295714 4.526752 3.192702 1.107341 5.655328 6.454462 4.518508 5.581937 3.530530 5.415898 2.522760 0.000000 5.814734 3.477801 4.633638 4.329458 2.173788 5.633619 4.949874 2.663522 4.081613 4.541621 1.103389 6.827266 6.441605 5.934611 6.930503 2.398592 4.744621 3.906464 1.784974 0.000000 5.125790 2.897045 4.238158 3.261926 2.179600 4.630545 4.965448 3.295027 4.526218 3.194525 1.107352 5.656831 6.454474 4.520357 5.583674 3.529405 5.415102 2.524635 1.780942 1.784970 0.000000 2.786661 4.485034 4.126171 3.486057 5.900427 2.179574 5.278153 6.741197 6.486951 3.978725 6.731996 1.093546 5.551358 3.471413 2.200791 7.814516 7.427376 5.072626 6.672625 7.790819 6.674044 0.000000 2.562534 4.104956 2.677872 4.738477 4.949270 3.975873 2.173400 4.659307 3.484170 6.132622 6.440674 4.866154 1.102016 6.745724 6.217688 5.618048 3.847422 6.886988 6.843674 7.059772 6.843186 4.752993 0.000000 3.779304 4.550208 3.292921 5.542269 4.960383 5.126356 2.174910 4.251898 2.908081 6.941523 6.449460 6.203177 1.106097 7.775402 7.463034 4.997905 2.851682 7.513899 7.080759 6.838734 6.853439 6.240654 1.785296 0.000000 3.775738 4.548663 3.290948 5.539619 4.960239 5.122774 2.174930 4.253300 2.910281 6.938828 6.449308 6.199012 1.106120 7.772025 7.459041 5.000101 2.855822 7.511772 6.852723 6.839121 7.080638 6.236098 1.785207 1.780844 0.000000 5.278422 4.810815 5.702837 3.429295 5.623992 3.870871 7.092052 7.004311 7.622137 2.172904 5.376025 3.453737 8.154023 1.095364 2.178216 7.758889 8.718728 2.501351 4.942562 6.407683 4.944440 4.368392 7.840631 8.845827 8.842500 0.000000 4.651471 5.351617 5.645721 3.928101 6.578389 3.393313 7.007116 7.764488 7.944196 3.454736 6.871717 2.172911 7.655941 2.181436 1.095458 8.721645 8.999854 4.351691 6.580643 7.973004 6.582415 2.532045 7.029611 8.357491 8.353223 2.498974 0.000000 1.0507109 0.5064131 0.3431992 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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= 33762 LenC2= 6131 LenP2D= 21001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.19D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -614.858760147523 -614.922562661148 -0.063802513625 -615.047252507557 -0.124689846409 -614.653063546303 0.394188961254 -615.064444538403 -0.411380992101 -615.106863066768 -0.042418528365 -615.107159456761 -0.000296389993 -615.107166323460 -0.000006866699 -615.107171812887 -0.000005489427 -615.107197996497 -0.000026183609 -615.107198054531 -0.000000058034 -615.107198145597 -0.000000091067 -615.107198216545 -0.000000070948 -615.107198222821 -0.000000006275 -615.107198222828 -0.000000000007 -615.107198222886 -0.000000000058 -615.107198222890 -0.000000000005 -615.107198223 17 6.125652436806e+02 -3.264044258536e+03 1.119520918503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.13086078e-02 3.90590196e-01 -1.91891403e-05 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000264870 -0.001441249 0.000005556 0.002843266 -0.013483077 -0.000009656 -0.005159043 0.004387430 0.000002845 -0.010996365 -0.012897985 0.000001285 -0.005181974 0.005702270 -0.000010843 -0.001275022 0.001310188 -0.000001011 0.004645052 -0.000556349 0.000013839 -0.002505928 0.005823414 -0.000008618 -0.006825479 -0.001459734 0.000006413 0.005042179 0.010848190 0.000000464 0.003906133 0.011126090 0.000008231 -0.001816611 -0.004866630 -0.000003529 0.000107290 -0.015343366 0.000004065 0.006536274 0.009756438 0.000004502 0.011605325 -0.005036727 -0.000002705 -0.002359079 0.004443267 0.000002540 -0.004180003 -0.001610910 0.000001295 0.000511158 0.004466669 0.000002249 0.003335442 0.001650144 -0.002902540 -0.003844856 0.000702070 0.000002146 0.003327645 0.001660307 0.002903589 0.000540966 -0.005301135 -0.000000088 0.000989955 -0.000038858 -0.000002705 -0.003442442 -0.000739531 0.002921395 -0.003421138 -0.000762701 -0.002939051 0.003709004 0.002722689 -0.000000334 0.003643383 -0.001060914 0.000000664 0.015343366 0.004679093 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -615.111147583023 -615.111169257653 -0.000021674630 -615.111162967493 0.000006290160 -615.111173967693 -0.000011000199 -615.111174203924 -0.000000236232 -615.111174243032 -0.000000039108 -615.111174247528 -0.000000004495 -615.111174248065 -0.000000000538 -615.111174248112 -0.000000000047 -615.111174248109 0.000000000003 -615.111174248 10 6.119630455456e+02 -3.246527779175e+03 1.111131681913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817987 -9.962806 -9.958167 -9.920195 -9.919518 -9.918545 -9.915233 -9.913040 -9.912968 -9.912183 -9.907728 -9.904865 -9.901383 -9.895626 -9.890989 -1.006666 -0.787150 -0.780375 -0.724432 -0.704161 -0.678627 -0.659101 -0.652979 -0.596999 -0.575134 -0.558633 -0.537068 -0.507162 -0.474497 -0.450457 -0.442641 -0.408970 -0.403540 -0.402712 -0.394532 -0.384565 -0.371825 -0.366490 -0.363791 -0.359425 -0.348137 -0.328082 -0.326611 -0.314047 -0.311732 -0.305828 -0.296322 -0.290181 -0.253796 -0.227672 -0.200976 -0.194122 -0.063174 -0.034120 -0.020437 -0.004319 0.065384 0.080554 0.089085 0.096082 0.116006 0.118915 0.119709 0.126726 0.135728 0.142647 0.148627 0.153187 0.157926 0.158492 0.177445 0.181040 0.191005 0.191964 0.200900 0.209247 0.221695 0.236157 0.239490 0.246581 0.251565 0.255694 0.262679 0.275492 0.277200 0.281969 0.289690 0.310176 0.323387 0.331909 0.335729 0.338310 0.350564 0.358936 0.366887 0.368901 0.370045 0.379615 0.385615 0.390176 0.391368 0.405777 0.418603 0.420402 0.423212 0.425016 0.433405 0.445203 0.448802 0.453210 0.482838 0.495093 0.517973 0.527129 0.539582 0.579744 0.595514 0.599818 0.605579 0.612647 0.622244 0.628463 0.661395 0.682256 0.714025 0.730628 0.778416 0.779356 0.788523 0.840300 0.846124 0.857776 0.904785 0.924254 0.937460 0.945170 0.967404 0.980959 1.002024 1.013929 1.067230 1.069942 1.081643 1.086088 1.093574 1.104164 1.140558 1.154426 1.169003 1.182233 1.214647 1.218681 1.265718 1.268695 1.296894 1.376393 1.427846 1.468041 1.787332 22.277394 22.458428 22.545848 22.563550 22.580338 22.589206 22.622500 22.636693 22.664197 22.673904 22.707656 22.733730 22.787814 22.820696 41.549703 29.115780 15.953306 15.952486 15.952117 15.955401 15.954957 15.951687 15.954278 15.955111 15.956531 15.956009 15.955116 15.954954 15.955819 15.956014 2.474044 1.605415 1.524611 1.540048 1.638573 1.714351 1.710906 1.414637 1.541515 1.481643 1.657915 1.506956 1.539550 1.488476 1.299338 1.372779 1.326877 1.222198 1.327617 1.437803 1.386431 0.991299 1.007053 1.368982 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0.02334 -0.03064 -0.05789 -0.02622 -0.04301 -0.04363 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13237 0.85927 0.95254 0.90590 0.97847 1.18001 1.26328 0.18859 0.34713 0.46112 1.17426 0.81378 0.74582 0.46898 0.90261 0.91471 0.82167 -0.11105 -0.04984 0.23747 1.17440 0.81365 0.76602 0.39250 0.86679 0.83781 0.84222 -0.01598 0.12520 0.21596 1.17429 0.81380 0.74880 0.45105 0.91621 0.90750 0.80744 -0.10351 -0.11406 0.23311 1.17438 0.81391 0.75252 0.41669 0.91616 0.89711 0.76755 -0.15964 -0.14982 0.19974 1.17441 0.81377 0.76991 0.35134 0.83584 0.87742 0.83292 -0.06990 0.04545 0.20515 1.17434 0.81397 0.75082 0.40645 0.90206 0.91283 0.78513 -0.16419 -0.13808 0.22049 1.17438 0.81405 0.74946 0.55018 0.91595 0.92241 0.77710 0.11277 0.17804 0.26306 1.17439 0.81405 0.75014 0.56557 0.93165 0.91044 0.76795 0.16375 0.02020 0.25027 1.17437 0.81402 0.74942 0.56549 0.91064 0.94088 0.76342 0.00955 0.17933 0.24845 1.17419 0.81429 0.72182 0.73823 0.93381 0.87599 0.92324 0.26498 0.16518 0.22757 1.17432 0.81412 0.74722 0.55532 0.90297 0.94829 0.78420 0.04216 0.15038 0.24748 1.17417 0.81433 0.72219 0.72610 0.93719 0.87409 0.92586 0.25171 0.16453 0.21975 1.17440 0.81413 0.75151 0.53409 0.92456 0.91576 0.76736 0.09355 0.03237 0.25361 1.17442 0.81416 0.75465 0.53687 0.93221 0.90948 0.75783 0.11890 -0.03209 0.24985 0.51636 0.25698 0.51536 0.25504 0.51712 0.24024 0.50786 0.25893 0.51125 0.25625 0.50785 0.25891 0.51182 0.23433 0.50887 0.23520 0.50746 0.26134 0.50745 0.26122 0.51573 0.25926 0.51538 0.25609 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.268686 0.081586 -0.018573 0.165377 0.371387 0.163697 0.336179 -0.457373 -0.348408 -0.355577 -0.839296 -0.366455 -0.809917 -0.261350 -0.216281 0.226651 0.229596 0.242633 0.233214 0.232496 0.233247 0.253852 0.255926 0.231197 0.231333 0.225014 0.228531 0.00000 -6.32727419e-02 3.99444811e-01 -1.91465619e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1608 1.0153 0.0000 1.0279 -74.5802 -78.7675 -92.9738 0.7269 0.0008 0.0029 7.5270 3.3396 -10.8666 0.7269 0.0008 0.0029 18.2366 4.6806 -0.0341 3.6985 -10.7515 -0.0049 -0.4126 -4.1375 -0.0062 -0.0019 -2510.4907 -1363.0465 -114.4599 -29.4099 -0.0309 -43.9154 -0.0554 0.0466 -0.0353 -626.0941 -541.3290 -263.1991 -0.0136 0.0236 0.9872 0 -615.1111742 5.542E-9 3.4E-4 5.59613,2.4829299,-8.0790599,0.5404621,0.0006263,0.0021213 C01 [X(C14H12O1)] -0.0632727 0.3994448 -0.0000191 @ 0.000320124 -0.000717624 0.000000077 0.000015309 -0.000783811 -0.000000373 -0.000854733 0.001361832 -0.000001551 -0.000085633 -0.000664041 0.000002291 -0.000147767 -0.000066803 0.000000888 0.000322683 0.001016802 -0.000000585 -0.000216381 0.000454662 0.000000687 0.000350082 -0.000099457 -0.000003033 0.000108158 -0.000174654 0.000001732 0.000554423 -0.000010095 0.000000085 0.000199202 0.000707802 0.000000950 0.000474104 0.000220793 -0.000000139 -0.000140403 -0.001119529 0.000001499 -0.000561056 0.000263257 0.000000083 -0.000133050 -0.000474523 0.000000052 -0.000048714 -0.000092565 0.000000488 0.000029992 0.000056969 0.000000035 -0.000020821 -0.000146252 -0.000000444 -0.000100287 -0.000166696 0.000119463 0.000004485 -0.000264607 0.000001734 -0.000097524 -0.000167930 -0.000122306 -0.000039751 0.000092845 0.000000113 -0.000019371 0.000302733 0.000000678 0.000051877 0.000235544 -0.000134796 0.000053850 0.000234838 0.000132332 0.000030022 -0.000083409 -0.000000080 -0.000048822 0.000083916 0.000000121 184.14919999999995 AuxInfo=1/0/N:11,13,14,15,10,12,8,9,5,7,4,6,2,3,1/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:27OC3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHH/rB:;s1s2;s2;s2;s1s4;s3;s5;s7s8;s4;s5;s6;s7;s10;s12s14;s8;s9;s10;s11;s11;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000269381 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:11,13,14,15,10,12,8,9,5,7,4,6,2,3,1/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:27OC3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHH/rB:;s1s2;s2;s2;s1s4;s3;s5;s7s8;s4;s5;s6;s7;s10;s12s14;s8;s9;s10;s11;s11;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20064.inp" -scrdir="/scratch/" chk=000269381-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000269381 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.001368 0.000342 0.007447 0.001936 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.890087e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 908.3218333081 174 408 174 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 27 27 27 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 0 184.14919999999995 AuxInfo=1/0/N:11,13,14,15,10,12,8,9,5,7,4,6,2,3,1/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:27OC3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHH/rB:;s1s2;s2;s2;s1s4;s3;s5;s7s8;s4;s5;s6;s7;s10;s12s14;s8;s9;s10;s11;s11;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350497 0.000000 1.422455 1.427217 0.000000 2.347424 1.464411 2.310774 0.000000 3.679540 1.421013 2.459871 2.660568 0.000000 1.415759 2.313384 2.257687 1.429026 3.723175 0.000000 2.494361 2.512211 1.404714 3.674980 2.933455 3.615090 0.000000 4.171211 2.414235 2.757506 3.851821 1.416308 4.636971 2.485908 0.000000 3.722608 2.811332 2.372485 4.236315 2.483296 4.595474 1.418573 1.419525 0.000000 3.662891 2.666483 3.718422 1.416384 3.470177 2.443119 5.057914 4.835906 5.471653 0.000000 4.913224 2.565656 3.864705 3.253501 1.515253 4.595812 4.448651 2.559662 3.874831 3.449396 0.000000 2.494835 3.667544 3.615716 2.497810 5.048112 1.399712 4.918801 6.028528 5.976772 2.885273 5.748416 0.000000 3.015630 3.901951 2.562357 4.844720 4.448670 4.390830 1.515286 3.888365 2.578826 6.260695 5.963898 5.486251 0.000000 4.183348 3.873458 4.655819 2.436014 4.843032 2.775641 6.054758 6.172280 6.670044 1.413621 4.850791 2.470550 7.074607 0.000000 3.737208 4.258747 4.617110 2.832785 5.485266 2.394644 5.999410 6.670544 6.881621 2.469946 5.827210 1.415775 6.751850 1.421271 0.000000 5.267429 3.411420 3.853540 4.793568 2.168286 5.687292 3.463553 1.096356 2.173973 5.625081 2.757585 7.067928 4.752080 7.008675 7.626352 0.000000 4.641176 3.907938 3.374997 5.331147 3.462917 5.627497 2.168091 2.176542 1.096926 6.566031 4.735865 6.989866 2.784384 7.765816 7.947336 2.486132 0.000000 4.538096 3.027113 4.312526 2.191472 3.381071 3.447939 5.536204 4.797377 5.684597 1.093982 2.887690 3.979126 6.871261 2.178761 3.458096 5.409491 6.748767 0.000000 5.124924 2.896312 4.237680 3.260499 2.179603 4.629252 4.965485 3.295714 4.526753 3.192702 1.107341 5.655328 6.454462 4.518509 5.581937 3.530531 5.415898 2.522759 0.000000 5.814734 3.477801 4.633638 4.329458 2.173788 5.633619 4.949874 2.663522 4.081613 4.541621 1.103388 6.827266 6.441605 5.934611 6.930503 2.398592 4.744621 3.906464 1.784974 0.000000 5.125789 2.897044 4.238157 3.261925 2.179601 4.630544 4.965448 3.295026 4.526218 3.194524 1.107352 5.656830 6.454474 4.520357 5.583673 3.529405 5.415101 2.524634 1.780942 1.784970 0.000000 2.786661 4.485033 4.126171 3.486057 5.900427 2.179574 5.278153 6.741196 6.486951 3.978725 6.731996 1.093546 5.551358 3.471413 2.200792 7.814516 7.427375 5.072625 6.672625 7.790819 6.674043 0.000000 2.562533 4.104956 2.677872 4.738477 4.949270 3.975872 2.173400 4.659307 3.484170 6.132621 6.440675 4.866154 1.102016 6.745724 6.217688 5.618048 3.847422 6.886987 6.843674 7.059772 6.843186 4.752993 0.000000 3.779303 4.550208 3.292921 5.542269 4.960383 5.126356 2.174910 4.251898 2.908081 6.941523 6.449460 6.203177 1.106098 7.775402 7.463034 4.997905 2.851682 7.513899 7.080760 6.838734 6.853438 6.240654 1.785297 0.000000 3.775737 4.548663 3.290948 5.539619 4.960238 5.122773 2.174930 4.253300 2.910280 6.938827 6.449308 6.199012 1.106120 7.772025 7.459040 5.000101 2.855822 7.511771 6.852723 6.839120 7.080637 6.236097 1.785207 1.780844 0.000000 5.278422 4.810814 5.702837 3.429294 5.623992 3.870871 7.092052 7.004310 7.622137 2.172904 5.376025 3.453737 8.154022 1.095363 2.178215 7.758889 8.718727 2.501351 4.942562 6.407682 4.944439 4.368391 7.840630 8.845827 8.842499 0.000000 4.651471 5.351617 5.645721 3.928102 6.578390 3.393314 7.007116 7.764488 7.944196 3.454736 6.871717 2.172911 7.655942 2.181436 1.095458 8.721645 8.999854 4.351691 6.580643 7.973004 6.582415 2.532045 7.029611 8.357491 8.353223 2.498974 0.000000 C14H12O 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 0 184.14919999999995 AuxInfo=1/0/N:11,13,14,15,10,12,8,9,5,7,4,6,2,3,1/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:27OC3C3C3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHHHH/rB:;s1s2;s2;s2;s1s4;s3;s5;s7s8;s4;s5;s6;s7;s10;s12s14;s8;s9;s10;s11;s11;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0507108 0.5064131 0.3431992 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= 33762 LenC2= 6131 LenP2D= 21001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.19D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -614.882025315016 -614.941979284157 -0.059953969141 -615.054721768679 -0.112742484522 -614.668560402680 0.386161365999 -615.068405655820 -0.399845253140 -615.110370979845 -0.041965324026 -615.111034414950 -0.000663435105 -615.111097051136 -0.000062636186 -615.111106465214 -0.000009414078 -615.111108141928 -0.000001676714 -615.111177157592 -0.000069015664 -615.111177404103 -0.000000246511 -615.111177380512 0.000000023591 -615.111177414689 -0.000000034177 -615.111177416605 -0.000000001916 -615.111177416700 -0.000000000095 -615.111177416721 -0.000000000021 -615.111177416743 -0.000000000022 -615.111177417 18 6.119631353651e+02 -3.246527959770e+03 1.111131813680e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595564. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.55D-15 1.19D-09 XBig12= 5.73D+02 1.52D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.55D-15 1.19D-09 XBig12= 1.25D+02 1.93D+00. 81 vectors produced by pass 2 Test12= 7.55D-15 1.19D-09 XBig12= 7.54D-01 8.18D-02. 81 vectors produced by pass 3 Test12= 7.55D-15 1.19D-09 XBig12= 2.14D-04 1.80D-03. 56 vectors produced by pass 4 Test12= 7.55D-15 1.19D-09 XBig12= 2.96D-08 1.69D-05. 13 vectors produced by pass 5 Test12= 7.55D-15 1.19D-09 XBig12= 2.90D-12 3.06D-07. 2 vectors produced by pass 6 Test12= 7.55D-15 1.19D-09 XBig12= 1.50D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 395 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.875 2.250 167.673 -0.001 -0.017 69.155 449.086 5.241 351.487 -0.005 -0.039 107.353 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1307.100S 2018-02-28T11:43:30.000+01:00 -18.81799 -9.96281 -9.95816 -9.92019 -9.91951 -9.91854 -9.91523 -9.91304 -9.91297 -9.91218 -9.90772 -9.90486 -9.90137 -9.89562 -9.89098 -1.00666 -0.78715 -0.78038 -0.72443 -0.70416 -0.67863 -0.65910 -0.65298 -0.59700 -0.57513 -0.55863 -0.53707 -0.50716 -0.47450 -0.45046 -0.44264 -0.40897 -0.40354 -0.40271 -0.39453 -0.38456 -0.37182 -0.36649 -0.36379 -0.35942 -0.34814 -0.32808 -0.32661 -0.31404 -0.31173 -0.30583 -0.29632 -0.29018 -0.25380 -0.22767 -0.20098 -0.19412 -0.06317 -0.03412 -0.02044 -0.00432 0.06539 0.08057 0.08909 0.09609 0.11601 0.11892 0.11971 0.12672 0.13573 0.14265 0.14863 0.15319 0.15793 0.15850 0.17745 0.18105 0.19100 0.19198 0.20090 0.20925 0.22170 0.23616 0.23951 0.24660 0.25158 0.25570 0.26269 0.27550 0.27725 0.28197 0.28970 0.31023 0.32340 0.33191 0.33571 0.33830 0.35057 0.35894 0.36689 0.36891 0.37005 0.37962 0.38562 0.39016 0.39138 0.40580 0.41861 0.42043 0.42320 0.42502 0.43340 0.44521 0.44879 0.45324 0.48284 0.49509 0.51799 0.52713 0.53959 0.57974 0.59551 0.59981 0.60557 0.61265 0.62222 0.62845 0.66139 0.68225 0.71402 0.73061 0.77842 0.77936 0.78851 0.84029 0.84613 0.85778 0.90479 0.92425 0.93746 0.94517 0.96740 0.98100 1.00201 1.01395 1.06724 1.06995 1.08165 1.08609 1.09359 1.10415 1.14057 1.15443 1.16898 1.18224 1.21465 1.21868 1.26571 1.26871 1.29689 1.37639 1.42784 1.46803 1.78733 22.27740 22.45843 22.54585 22.56355 22.58034 22.58921 22.62251 22.63670 22.66420 22.67390 22.70766 22.73373 22.78782 22.82070 41.54970 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.268674 0.081748 -0.018692 0.165407 0.371526 0.163600 0.336194 -0.457443 -0.348407 -0.355605 -0.839339 -0.366475 -0.809932 -0.261340 -0.216274 0.226667 0.229596 0.242636 0.233210 0.232495 0.233242 0.253858 0.255931 0.231195 0.231331 0.225016 0.228528 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O C C C C C C C C C C C C C C -0.268674 0.081748 -0.018692 0.165407 0.371526 0.163600 0.336194 -0.230776 -0.118811 -0.112969 -0.140393 -0.112617 -0.091475 -0.036324 0.012254 0.00000 4.50568184e-02 4.01932384e-01 1.99022624e-05 2.33874553e+02 2.25040293e+00 1.67673252e+02 -1.40394364e-03 -1.69303290e-02 6.91550151e+01 -59.3058 -0.0007 0.0001 0.0002 2.2040 3.9706 12.2551 96.8515 116.2133 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -59.1321 96.8510 116.2115 131.4595 168.5301 171.4594 249.9452 279.4547 298.1156 330.9171 340.5476 418.1323 434.1658 479.0090 526.3306 536.3960 575.4800 578.6575 588.3086 628.7080 671.9037 731.7651 733.5203 756.2642 782.0942 811.5602 817.2826 862.8157 878.1747 938.6633 939.5868 942.3407 978.2446 998.8571 1014.5122 1029.9344 1043.5535 1046.2799 1083.3952 1120.5503 1160.9174 1167.5293 1192.9926 1230.6338 1253.0751 1268.4147 1300.8423 1362.4033 1391.5352 1400.9709 1401.5718 1411.0616 1442.3898 1460.9593 1469.7152 1470.8003 1480.5015 1481.3272 1512.1220 1585.9877 1596.7782 1621.1362 1643.3408 2966.7669 2981.7769 3040.9838 3057.0520 3081.5388 3100.0373 3118.9365 3134.0306 3142.8795 3150.2966 3166.2428 3175.4359 1.0268 4.6726 2.9857 2.9086 3.6438 1.1063 2.7824 5.0264 4.9724 3.6442 3.8344 5.3587 3.0122 4.9581 4.3754 3.8188 3.6117 5.8875 4.0675 7.1111 6.5080 5.5468 4.0137 1.4444 3.9007 6.5911 1.2456 1.4229 6.3229 2.1639 1.3683 1.3429 1.3057 2.0628 1.9535 1.9408 1.5215 1.5055 2.7437 1.6892 1.5636 1.3134 2.5866 5.3470 2.1289 1.6246 2.0568 3.0575 4.7716 1.3670 1.2512 3.5304 3.2012 2.2543 1.0458 1.1918 1.0457 1.1623 3.5840 7.3784 7.1089 7.7375 8.2386 1.0380 1.0381 1.0974 1.0978 1.0977 1.0979 1.0871 1.0857 1.0961 1.0906 1.0953 1.0991 0.0021 0.0258 0.0238 0.0296 0.0610 0.0192 0.1024 0.2313 0.2604 0.2351 0.2620 0.5520 0.3345 0.6703 0.7141 0.6474 0.7047 1.1615 0.8294 1.6561 1.7311 1.7500 1.2724 0.4867 1.4058 2.5577 0.4902 0.6241 2.8730 1.1233 0.7117 0.7026 0.7362 1.2126 1.1846 1.2129 0.9762 0.9710 1.8974 1.2496 1.2416 1.0548 2.1690 4.7711 1.9695 1.5400 2.0507 3.3437 5.4438 1.5808 1.4481 4.1416 3.9240 2.8349 1.3310 1.5190 1.3505 1.5027 4.8283 10.9349 10.6793 11.9810 13.1086 5.3829 5.4382 5.9792 6.0448 6.1414 6.2166 6.2307 6.2830 6.3789 6.3772 6.4694 6.5299 0.1864 2.1906 0.5644 2.7801 0.6043 1.1149 1.4983 0.0736 0.3517 1.2166 0.0343 2.9102 3.4493 0.3006 2.5930 6.6921 0.1982 2.1209 5.5660 1.6782 1.3752 1.5032 4.5491 87.1115 12.4769 12.2013 32.8922 0.3913 2.9339 9.5908 2.1015 0.7404 0.0690 15.2334 5.6103 9.6879 0.5270 13.2218 69.5273 11.5535 21.2869 0.6378 17.0926 34.6015 4.1658 1.5231 2.1840 17.8480 16.5632 14.3234 4.8483 11.5027 48.5515 1.4506 14.3501 0.1158 14.3992 28.2727 19.6022 8.5593 5.1779 0.5770 0.6162 28.2659 35.6279 19.5762 19.7477 26.3104 8.1952 10.9037 1.9407 30.9406 14.2134 19.1541 15.2147 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.54 -0.47 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