Gaussian 09 GINC-KIMIK2063 CBGUSER 000269859 EM64L-G09RevD.01 17-Mar-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 192.12659999999994 0 1 AuxInfo=1/0/N:14,15,13,9,5,10,11,7,4,12,6,8,3,1,2/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:29OO1O1C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s2s4;s5;s7;s9;s3s8s10;s7;s11;s11;s5;s5;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11695.inp" -scrdir="/scratch/" chk=000269859.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 000269859 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 4 4 5 5 5 6 7 7 8 9 9 10 10 11 11 13 13 13 14 14 14 15 15 15 6 29 8 12 5 6 8 9 16 17 7 10 13 12 11 18 12 19 14 15 20 21 22 23 24 25 26 27 28 1.3623 1.0068 1.2051 1.2035 1.501 1.3573 1.4801 1.499 1.1143 1.1197 1.4903 1.3439 1.4852 1.5608 1.3425 1.0913 1.4815 1.0917 1.498 1.4965 1.1043 1.1029 1.0982 1.0982 1.0981 1.0996 1.1 1.1007 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 6 4 4 4 9 9 16 1 1 4 6 6 10 2 2 4 5 5 11 7 7 12 9 9 14 3 3 8 7 7 7 20 20 21 11 11 11 23 23 24 11 11 11 26 26 27 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 29 6 8 8 9 16 17 16 17 17 4 7 7 10 13 13 4 12 12 11 18 18 12 19 19 14 15 15 8 10 10 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 111.9794 123.9284 116.4599 119.5605 112.7795 109.3854 109.5365 111.8894 108.5407 104.3498 124.9633 111.451 123.5784 118.6513 117.2635 124.0848 124.3774 120.4067 115.2143 125.1673 113.8286 120.9708 122.3383 122.6879 114.9389 121.2579 123.9458 114.7954 121.1538 123.5196 115.319 111.3231 110.8926 113.1021 106.0039 107.6615 107.514 111.5397 112.9364 110.9921 107.1602 107.0804 106.814 112.8421 110.5537 111.9925 106.6222 107.6073 106.8937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 6 6 6 8 8 8 5 5 8 8 5 5 6 6 4 4 16 16 17 17 1 1 4 4 6 6 13 13 6 6 6 10 10 10 2 2 4 4 5 5 18 18 7 7 19 19 9 9 9 15 15 15 9 9 9 14 14 14 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 6 6 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 13 13 13 13 13 13 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 4 7 9 16 17 9 16 17 1 7 1 7 2 12 2 12 11 18 11 18 11 18 10 13 10 13 12 19 12 19 20 21 22 20 21 22 3 10 3 10 14 15 14 15 3 8 3 8 23 24 25 23 24 25 26 27 28 26 27 28 6.3561 -174.5992 -56.532 68.6673 -177.5266 126.0869 -108.7139 5.0923 2.0168 -176.916 179.3214 0.3886 15.5822 -164.8792 -161.9198 17.6188 133.0834 -49.0075 9.2558 -172.8351 -105.3563 72.5528 171.3697 -8.8488 -9.5699 170.2116 -1.538 -179.2791 178.6965 0.9554 47.1695 -70.5922 168.5418 -133.0621 109.1763 -11.6897 -28.205 152.7623 152.2366 -26.7962 178.3173 -1.3275 0.548 -179.0967 -159.6803 19.3268 18.2231 -162.7698 119.9902 -0.7706 -120.6912 -60.3345 178.9047 58.9842 -9.9993 109.3048 -131.6078 170.3353 -70.3606 48.7267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6437 LenP2D= 21570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.30D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00316 0.00795 0.00836 0.00855 0.00935 0.01311 0.01386 0.01410 0.01613 0.01690 0.01828 0.02078 0.02292 0.02850 0.03413 0.04227 0.04833 0.05883 0.06458 0.06930 0.07072 0.07173 0.07329 0.07420 0.07471 0.10373 0.13984 0.15403 0.15980 0.15991 0.15998 0.16000 0.16000 0.16002 0.16010 0.16023 0.16051 0.16099 0.16243 0.22221 0.22881 0.23112 0.24434 0.24984 0.24993 0.24998 0.25010 0.25092 0.25133 0.25999 0.27381 0.30672 0.31636 0.32043 0.32282 0.32685 0.32914 0.33029 0.33176 0.33348 0.33455 0.33552 0.33622 0.33729 0.33859 0.33879 0.33912 0.33925 0.34038 0.34608 0.34713 0.35393 0.42163 0.47406 0.52078 0.54833 0.60263 0.63852 0.83261 1.02807 RFO step: Lambda=-1.92578512D-07. 1 2 3 0.00216435 0.00000494 0.00000000 0.00000483 0.00000072 0.00000072 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 2.62243 1.91240 2.40210 2.39107 2.88205 2.62719 2.77348 2.87511 2.09283 2.09360 2.80300 2.59711 2.85035 2.95109 2.59204 2.08130 2.78271 2.06962 2.87247 2.86995 2.08845 2.08903 2.08194 2.09310 2.08484 2.09349 2.08171 2.09359 2.09195 1.91415 2.14378 2.06057 2.07837 1.99389 1.90857 1.85915 1.93671 1.91586 1.84199 2.13954 1.97765 2.16591 2.07917 2.06110 2.14291 2.13689 2.08797 2.05832 2.23367 1.99664 2.05013 2.13138 2.11470 2.03710 2.10470 2.17439 2.00384 2.10036 2.12981 2.05302 1.93366 1.93349 1.93849 1.84719 1.90503 1.90348 1.94098 1.95545 1.92810 1.89185 1.85859 1.88531 1.98186 1.91857 1.93280 1.87808 1.88908 1.85854 0.17963 -2.97496 -0.72281 1.45945 -2.84105 2.45194 -1.64899 0.33370 0.03726 -3.08992 -3.13781 0.01819 -0.03470 3.10422 3.13877 -0.00550 2.28919 -0.93470 0.12191 -3.10199 -1.90736 1.15193 3.14085 -0.00243 -0.01396 3.12594 -0.00384 3.13997 3.13953 0.00015 1.01381 -1.03080 3.13414 -2.12954 2.10904 -0.00921 -0.01368 3.12854 3.13050 -0.01045 3.07504 -0.04104 0.01792 -3.09816 -3.12577 0.01518 0.01370 -3.12854 2.15431 0.03399 -2.06894 -1.01042 -3.13074 1.04951 -0.14568 1.95912 -2.27520 3.02011 -1.15828 0.89059 -0.00009 -0.00002 0.00006 -0.00003 -0.00007 -0.00005 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00003 -0.00008 -0.00005 -0.00004 0.00001 -0.00001 -0.00004 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00008 0.00007 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00005 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00003 -0.00002 -0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00008 0.00006 -0.00006 -0.00006 -0.00003 -0.00010 0.00006 -0.00011 -0.00003 0.00005 0.00004 -0.00003 -0.00001 -0.00005 -0.00001 -0.00008 -0.00005 -0.00003 -0.00004 -0.00001 0.00005 -0.00008 -0.00004 -0.00007 -0.00004 -0.00004 -0.00003 -0.00005 -0.00004 0.00004 0.00010 -0.00009 -0.00002 0.00013 -0.00012 0.00003 0.00007 -0.00002 -0.00011 0.00001 0.00002 -0.00002 0.00002 0.00002 -0.00004 0.00000 -0.00005 0.00004 0.00006 -0.00016 0.00009 0.00002 0.00003 -0.00004 -0.00002 0.00007 -0.00004 0.00004 0.00000 -0.00005 -0.00005 0.00016 0.00007 -0.00006 -0.00026 0.00014 0.00006 0.00004 0.00003 -0.00007 0.00002 -0.00010 0.00003 0.00001 0.00007 -0.00001 -0.00008 -0.00004 -0.00045 0.00029 0.00089 0.00098 0.00082 0.00102 0.00111 0.00094 0.00052 -0.00030 0.00039 -0.00043 0.00037 0.00005 0.00049 0.00017 -0.00060 -0.00077 -0.00059 -0.00077 -0.00048 -0.00066 -0.00021 0.00002 0.00053 0.00077 -0.00037 -0.00034 -0.00062 -0.00059 0.00362 0.00364 0.00330 0.00387 0.00388 0.00355 -0.00023 -0.00034 0.00009 -0.00002 -0.00017 -0.00024 0.00002 -0.00005 0.00002 0.00013 0.00000 0.00011 0.00082 0.00083 0.00090 0.00089 0.00090 0.00097 0.00158 0.00160 0.00161 0.00152 0.00154 0.00154 -0.00008 -0.00004 0.00011 0.00003 -0.00016 0.00001 -0.00003 0.00011 0.00005 -0.00003 -0.00010 0.00004 -0.00009 -0.00027 -0.00003 -0.00004 0.00002 0.00000 -0.00009 -0.00006 0.00005 0.00000 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 0.00006 -0.00030 0.00027 0.00002 -0.00011 -0.00005 0.00008 -0.00015 0.00018 0.00008 -0.00006 0.00007 -0.00003 -0.00003 0.00010 -0.00007 -0.00003 0.00001 0.00002 -0.00005 -0.00006 0.00014 0.00000 -0.00001 0.00000 -0.00003 0.00015 -0.00011 0.00005 -0.00005 0.00000 -0.00010 0.00021 0.00003 0.00000 -0.00017 0.00002 0.00006 0.00002 0.00006 -0.00009 0.00004 -0.00009 0.00011 -0.00006 0.00010 -0.00009 -0.00006 -0.00001 0.00108 0.00011 -0.00099 -0.00131 -0.00121 -0.00079 -0.00111 -0.00100 -0.00026 0.00081 -0.00046 0.00061 -0.00058 -0.00063 -0.00038 -0.00042 0.00148 0.00203 0.00175 0.00231 0.00163 0.00219 0.00064 0.00087 -0.00035 -0.00011 -0.00010 0.00009 -0.00035 -0.00015 0.00148 0.00141 0.00122 0.00172 0.00165 0.00146 -0.00015 -0.00003 -0.00010 0.00002 0.00053 0.00023 -0.00003 -0.00033 0.00037 0.00025 0.00018 0.00006 0.00020 0.00027 0.00033 0.00048 0.00055 0.00060 0.00252 0.00244 0.00245 0.00224 0.00215 0.00216 -0.00016 0.00002 0.00005 -0.00002 -0.00019 -0.00010 0.00002 0.00000 0.00002 0.00003 -0.00006 0.00001 -0.00009 -0.00031 -0.00004 -0.00013 -0.00002 -0.00003 -0.00013 -0.00007 0.00010 -0.00009 -0.00003 -0.00008 -0.00001 -0.00004 -0.00003 -0.00005 -0.00003 0.00010 -0.00020 0.00018 0.00000 0.00002 -0.00017 0.00011 -0.00008 0.00016 -0.00003 -0.00005 0.00010 -0.00005 -0.00001 0.00012 -0.00011 -0.00003 -0.00004 0.00007 0.00001 -0.00022 0.00023 0.00002 0.00002 -0.00004 -0.00006 0.00021 -0.00015 0.00009 -0.00005 -0.00004 -0.00014 0.00037 0.00010 -0.00007 -0.00044 0.00016 0.00012 0.00007 0.00009 -0.00016 0.00006 -0.00019 0.00014 -0.00004 0.00017 -0.00010 -0.00014 -0.00005 0.00063 0.00040 -0.00010 -0.00033 -0.00039 0.00023 0.00000 -0.00006 0.00025 0.00051 -0.00007 0.00018 -0.00021 -0.00058 0.00011 -0.00026 0.00088 0.00126 0.00116 0.00154 0.00115 0.00153 0.00042 0.00090 0.00019 0.00066 -0.00047 -0.00025 -0.00097 -0.00074 0.00510 0.00505 0.00452 0.00560 0.00554 0.00501 -0.00038 -0.00037 -0.00002 -0.00001 0.00035 -0.00002 -0.00001 -0.00039 0.00039 0.00038 0.00018 0.00017 0.00103 0.00110 0.00123 0.00137 0.00144 0.00157 0.00411 0.00404 0.00406 0.00375 0.00369 0.00370 2.62228 1.91241 2.40216 2.39105 2.88186 2.62709 2.77351 2.87511 2.09286 2.09362 2.80294 2.59712 2.85026 2.95077 2.59200 2.08118 2.78269 2.06959 2.87234 2.86988 2.08855 2.08894 2.08191 2.09303 2.08483 2.09345 2.08168 2.09354 2.09192 1.91425 2.14358 2.06075 2.07838 1.99391 1.90840 1.85926 1.93663 1.91601 1.84197 2.13949 1.97775 2.16586 2.07916 2.06122 2.14280 2.13686 2.08794 2.05839 2.23368 1.99642 2.05036 2.13141 2.11472 2.03706 2.10465 2.17460 2.00369 2.10045 2.12976 2.05298 1.93351 1.93386 1.93859 1.84712 1.90460 1.90365 1.94110 1.95552 1.92819 1.89169 1.85864 1.88513 1.98200 1.91853 1.93298 1.87798 1.88894 1.85849 0.18026 -2.97456 -0.72291 1.45912 -2.84144 2.45217 -1.64899 0.33364 0.03752 -3.08941 -3.13789 0.01837 -0.03491 3.10364 3.13888 -0.00575 2.29008 -0.93344 0.12307 -3.10045 -1.90621 1.15346 3.14127 -0.00153 -0.01378 3.12660 -0.00431 3.13972 3.13856 -0.00060 1.01891 -1.02575 3.13866 -2.12394 2.11458 -0.00420 -0.01406 3.12818 3.13049 -0.01046 3.07539 -0.04106 0.01791 -3.09854 -3.12538 0.01556 0.01388 -3.12837 2.15534 0.03509 -2.06771 -1.00905 -3.12930 1.05108 -0.14157 1.96316 -2.27114 3.02386 -1.15459 0.89429 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000024 0.009143 0.002164 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.712880e-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 2 3 4 4 4 5 5 5 6 7 7 8 9 9 10 10 11 11 13 13 13 14 14 14 15 15 15 6 29 8 12 5 6 8 9 16 17 7 10 13 12 11 18 12 19 14 15 20 21 22 23 24 25 26 27 28 1.3877 1.012 1.2711 1.2653 1.5251 1.3902 1.4677 1.5214 1.1075 1.1079 1.4833 1.3743 1.5083 1.5616 1.3716 1.1014 1.4725 1.0952 1.52 1.5187 1.1052 1.1055 1.1017 1.1076 1.1033 1.1078 1.1016 1.1079 1.107 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 6 5 5 6 4 4 4 9 9 16 1 1 4 6 6 10 2 2 4 5 5 11 7 7 12 9 9 14 3 3 8 7 7 7 20 20 21 11 11 11 23 23 24 11 11 11 26 26 27 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 29 6 8 8 9 16 17 16 17 17 4 7 7 10 13 13 4 12 12 11 18 18 12 19 19 14 15 15 8 10 10 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 109.6728 122.8294 118.0618 119.0821 114.2414 109.3533 106.5216 110.9654 109.7706 105.5384 122.5867 113.3111 124.0976 119.1277 118.0924 122.7798 122.4347 119.6321 117.933 127.9799 114.3993 117.4638 122.1192 121.1636 116.7171 120.5907 124.5833 114.8115 120.3416 122.029 117.6293 110.7904 110.7809 111.0674 105.836 109.1504 109.0616 111.2099 112.0393 110.472 108.395 106.4892 108.0204 113.5525 109.926 110.7414 107.6059 108.2362 106.4867 -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 = 0.0001|-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 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 29 29 6 6 6 8 8 8 5 5 8 8 5 5 6 6 4 4 16 16 17 17 1 1 4 4 6 6 13 13 6 6 6 10 10 10 2 2 4 4 5 5 18 18 7 7 19 19 9 9 9 15 15 15 9 9 9 14 14 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 6 6 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 13 13 13 13 13 13 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 4 7 9 16 17 9 16 17 1 7 1 7 2 12 2 12 11 18 11 18 11 18 10 13 10 13 12 19 12 19 20 21 22 20 21 22 3 10 3 10 14 15 14 15 3 8 3 8 23 24 25 23 24 25 26 27 28 26 27 10.2919 -170.4525 -41.4139 83.6203 -162.7801 140.4859 -94.4799 19.1197 2.1349 -177.0395 -179.7834 1.0422 -1.9884 177.8584 179.8383 -0.3149 131.1612 -53.5546 6.9848 -177.731 -109.2834 66.0008 179.9574 -0.1393 -0.8 179.1033 -0.2198 179.9069 179.8817 0.0084 58.087 -59.0604 179.5729 -122.0135 120.8391 -0.5276 -0.7841 179.2523 179.3646 -0.599 176.1866 -2.3517 1.027 -177.5113 -179.0935 0.8695 0.7851 -179.252 123.433 1.9475 -118.5417 -57.8928 -179.3783 60.1326 -8.3469 112.2493 -130.3594 173.0393 -66.3645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:14,15,13,9,5,10,11,7,4,12,6,8,3,1,2/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:29OO1O1C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s2s4;s5;s7;s9;s3s8s10;s7;s11;s11;s5;s5;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.763975 0.000000 5.346102 2.838466 0.000000 2.411907 2.378524 3.634933 0.000000 2.978841 2.868014 4.855285 1.500981 0.000000 1.362271 3.553291 4.019738 1.357322 2.523796 0.000000 2.358333 4.084577 3.555342 2.510165 3.911197 1.490315 0.000000 3.742311 1.205106 2.414082 1.480129 2.534468 2.452624 2.912166 0.000000 3.070732 4.096064 5.695011 2.498453 1.499002 3.085696 4.510430 3.651820 0.000000 3.589891 3.634898 2.368992 2.892228 4.392785 2.438811 1.343917 2.570672 5.154851 0.000000 3.569078 5.314586 7.012608 3.651920 2.523411 4.010678 5.464446 4.910507 1.342530 6.285119 0.000000 4.194171 2.406709 1.203467 2.568080 3.921818 2.851702 2.476044 1.560768 4.817761 1.481451 6.088280 0.000000 2.676807 5.540190 4.849719 3.807670 5.052873 2.540599 1.485183 4.382665 5.465944 2.499807 6.192534 3.869280 0.000000 4.480818 6.551147 7.987626 4.875173 3.895928 5.078452 6.430095 6.100594 2.476629 7.277915 1.498047 7.135626 7.021782 0.000000 4.016649 5.842416 7.834709 4.264507 3.041729 4.585996 6.048943 5.542813 2.507110 6.953275 1.496479 6.827418 6.661356 2.522681 0.000000 3.109252 3.422837 5.585763 2.145919 1.114317 2.901842 4.280805 3.187034 2.175818 4.894534 2.693929 4.578367 5.257528 4.186841 2.614548 0.000000 4.062206 2.401771 4.800019 2.151910 1.119700 3.418962 4.660594 2.551407 2.137322 4.870336 3.139496 4.069288 5.935586 4.426824 3.634021 1.764623 0.000000 3.406267 4.169187 5.347266 2.730386 2.181686 3.267113 4.509082 3.659768 1.091309 5.012621 2.121614 4.608776 5.512138 2.703549 3.499430 3.108303 2.599876 0.000000 4.492571 4.480661 2.625444 3.981875 5.482185 3.459810 2.140743 3.527982 6.227229 1.091741 7.348833 2.179569 2.783361 8.295860 8.016890 5.960568 5.926699 6.033147 0.000000 2.417728 6.098036 5.523387 4.092463 5.154531 2.749938 2.148930 4.912571 5.264204 3.290827 5.839359 4.542558 1.104266 6.474507 6.379722 5.394278 6.127602 5.261647 3.656240 0.000000 2.857663 5.853123 5.503314 4.132991 5.254453 2.910198 2.142550 4.780904 5.793874 3.159067 6.392420 4.460000 1.102925 7.323875 6.613449 5.225357 6.168267 6.033202 3.442101 1.762787 0.000000 3.746288 6.131746 4.942186 4.661938 6.002113 3.485998 2.166069 4.990496 6.429121 2.679953 7.215902 4.154237 1.098232 7.992117 7.743760 6.268028 6.813459 6.369156 2.513612 1.778030 1.775273 0.000000 4.466413 7.287833 8.568494 5.377897 4.549745 5.320288 6.595884 6.714699 3.206500 7.585509 2.158312 7.646720 6.959270 1.098229 2.812556 4.710183 5.245328 3.471170 8.561471 6.287384 7.202804 7.928289 0.000000 4.656630 6.506888 7.654244 4.912836 4.124650 5.114503 6.354385 6.015470 2.626184 7.096245 2.175316 6.907836 6.995016 1.098066 3.483677 4.668179 4.584865 2.384158 8.071182 6.419156 7.454695 7.881034 1.767331 0.000000 5.493853 7.134034 8.780794 5.688370 4.532234 6.037845 7.431346 6.834919 3.205434 8.230277 2.152587 7.974153 8.075294 1.099646 2.794730 4.741577 4.870981 3.470716 9.268526 7.556713 8.340991 9.058464 1.767694 1.764521 0.000000 3.723600 5.255735 7.362219 3.777516 2.629544 4.146341 5.573154 4.997826 2.681446 6.439338 2.174278 6.318414 6.225744 3.479456 1.100002 1.857802 3.244185 3.768207 7.492176 6.107620 6.063655 7.311413 3.776091 4.330286 3.839512 0.000000 5.083390 6.305076 8.513429 5.046114 3.666686 5.545031 7.025151 6.189772 3.161000 7.844169 2.146501 7.573146 7.715628 2.876692 1.100663 3.236393 3.975924 4.089901 8.923274 7.463371 7.664030 8.793861 3.304628 3.857799 2.714580 1.764694 0.000000 4.148763 6.741268 8.556155 4.944253 3.912193 4.993943 6.380132 6.320330 3.292721 7.425382 2.162015 7.492305 6.759836 2.736655 1.097577 3.434562 4.638559 4.200504 8.448571 6.356991 6.634798 7.846935 2.581374 3.773688 3.040536 1.773442 1.765857 0.000000 1.006754 4.861829 5.864920 2.525758 2.537753 1.973815 3.254387 3.992386 2.347020 4.382138 2.614803 4.738589 3.683295 3.571452 3.042322 2.597055 3.652479 2.880489 5.355439 3.352496 3.807020 4.749859 3.585326 3.885832 4.548480 2.878160 4.115439 3.192592 0.000000 0.9520902 0.3655576 0.2925260 -9.98692 -9.95015 -9.92550 -9.92027 -9.91640 -9.91481 -9.90956 -9.90471 -9.90387 -9.89848 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0.88523 0.89607 0.93167 0.93890 0.96648 0.96969 0.99548 1.01012 1.02607 1.03583 1.05720 1.07502 1.08177 1.08791 1.10468 1.10919 1.12118 1.14801 1.16747 1.20085 1.21986 1.30834 1.31022 1.31873 1.34941 1.40330 1.63246 1.66557 1.75014 22.29014 22.41818 22.52880 22.54870 22.58543 22.59940 22.61941 22.63681 22.66145 22.71138 22.74272 22.75681 41.50021 41.52010 41.55744 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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0.23912 0.50541 0.24802 0.51116 0.25804 0.51152 0.26592 0.51304 0.24887 0.50974 0.26379 0.51446 0.25828 0.50804 0.25096 0.51156 0.26347 0.46195 0.15434 -4.3510 5.1644 1.3972 6.8960 -82.9063 -98.1911 -90.3314 11.7528 2.3859 -4.6887 7.5699 -7.7148 0.1449 11.7528 2.3859 -4.6887 -34.1081 15.4395 19.4756 -15.0414 45.0459 7.8377 -0.6615 2.4341 18.5784 -0.4851 -3383.8318 -1140.0753 -483.7390 198.6683 48.0303 156.0930 -173.9331 43.3104 -164.0668 -817.6755 -654.8009 -277.1685 -33.5536 30.2611 39.3514 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:14,15,13,9,5,10,11,7,4,12,6,8,3,1,2/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:29OO1O1C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s2s4;s5;s7;s9;s3s8s10;s7;s11;s11;s5;s5;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.832816 0.000000 5.525808 2.829379 0.000000 2.436542 2.402296 3.748070 0.000000 2.966949 2.880142 5.019855 1.525113 0.000000 1.387732 3.635341 4.144812 1.390250 2.560810 0.000000 2.398970 4.206175 3.641985 2.538705 3.948294 1.483286 0.000000 3.760336 1.271139 2.456840 1.467665 2.566312 2.463813 2.935755 0.000000 2.847547 4.203630 6.181133 2.558549 1.521444 3.047753 4.496368 3.800127 0.000000 3.663763 3.749647 2.397017 2.932095 4.456484 2.464441 1.374333 2.596154 5.282766 0.000000 3.408262 5.437490 7.459793 3.745978 2.600901 4.022540 5.473670 5.059382 1.371648 6.413389 0.000000 4.260845 2.453058 1.265301 2.596168 3.991589 2.879675 2.491824 1.561649 5.081561 1.472547 6.328279 0.000000 2.743293 5.711431 4.928199 3.872692 5.120124 2.565601 1.508343 4.440370 5.377285 2.531510 6.131152 3.894977 0.000000 4.243238 6.696624 8.615792 4.975695 3.972062 5.061321 6.413727 6.289392 2.512775 7.439952 1.520045 7.474020 6.862622 0.000000 4.061145 5.960310 8.065373 4.392746 3.170759 4.697559 6.130439 5.659486 2.559824 7.062838 1.518712 6.954043 6.756522 2.560172 0.000000 3.287093 3.340418 5.474589 2.161469 1.107480 3.030790 4.377770 3.106465 2.178780 4.911654 2.765199 4.476013 5.472812 4.274498 2.754843 0.000000 4.000674 2.383141 4.945461 2.124704 1.107883 3.404621 4.654522 2.570982 2.163911 4.898841 3.241843 4.120953 5.954781 4.510605 3.815282 1.763884 0.000000 3.097059 4.362867 6.141506 2.838349 2.216361 3.217589 4.512185 3.930249 1.101379 5.249679 2.118464 5.081612 5.357669 2.673817 3.532199 3.126987 2.601987 0.000000 4.552869 4.633243 2.637710 4.027133 5.551383 3.475290 2.155467 3.579042 6.352238 1.095196 7.466536 2.194986 2.777506 8.445706 8.111015 5.982194 5.970592 6.270820 0.000000 2.679478 6.166359 5.598778 4.180716 5.278776 2.847043 2.163297 4.915926 5.230711 3.265398 5.913758 4.534009 1.105161 6.416316 6.704586 5.755721 6.128744 5.051914 3.559344 0.000000 2.694786 6.159121 5.597905 4.178290 5.258683 2.853907 2.163411 4.911251 5.502135 3.259123 6.057671 4.530541 1.105468 6.825697 6.463406 5.404329 6.200735 5.670225 3.548707 1.763580 0.000000 3.836939 6.244469 4.945912 4.695146 6.050099 3.497782 2.164155 4.996279 6.401221 2.651533 7.211473 4.122384 1.101714 7.939085 7.836133 6.409709 6.807378 6.329342 2.435707 1.798332 1.797591 0.000000 4.297493 7.454264 9.184562 5.513775 4.657715 5.351483 6.616907 6.914388 3.265278 7.769969 2.180733 7.987109 6.837165 1.107623 2.827925 4.837506 5.353772 3.481933 8.726684 6.336011 6.672175 7.917991 0.000000 4.284417 6.642706 8.413567 4.969299 4.155427 5.011202 6.265291 6.205685 2.637074 7.247203 2.187750 7.302447 6.702377 1.103250 3.518117 4.709519 4.611293 2.323372 8.214327 6.139975 6.826596 7.732251 1.793105 0.000000 5.287091 7.258706 9.392413 5.778133 4.594762 6.027521 7.421771 7.013148 3.229736 8.387574 2.171573 8.299265 7.939845 1.107826 2.833471 4.813420 4.950654 3.421964 9.418122 7.515768 7.893367 9.017229 1.775013 1.789032 0.000000 3.921113 5.363958 7.441031 3.932456 2.783429 4.340283 5.727991 5.092688 2.744458 6.554851 2.203864 6.373939 6.460799 3.525990 1.101592 2.035150 3.447368 3.834243 7.594920 6.588975 6.126201 7.497198 3.815964 4.372152 3.872592 0.000000 5.124529 6.468795 8.795613 5.203377 3.822631 5.675892 7.133520 6.356708 3.225769 7.991866 2.163501 7.748535 7.828741 2.873695 1.107881 3.397228 4.212659 4.118855 9.059782 7.767026 7.561901 8.904316 3.259549 3.870220 2.703387 1.783028 0.000000 4.198322 6.846041 8.740943 5.055674 4.032487 5.086808 6.429205 6.406521 3.330711 7.493416 2.173197 7.575499 6.823397 2.770223 1.107012 3.590719 4.806548 4.214063 8.490940 6.720150 6.392125 7.909611 2.583890 3.796366 3.100993 1.789473 1.774538 0.000000 1.011996 4.835440 6.015506 2.494000 2.463897 1.973702 3.268777 3.948184 1.987422 4.421098 2.399530 4.765501 3.745797 3.280244 3.150389 2.789535 3.514901 2.390726 5.388108 3.589799 3.681175 4.836437 3.419867 3.421719 4.298856 3.164566 4.187149 3.365043 0.000000 0.9831150 0.3501088 0.2755399 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6409 LenP2D= 21413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.90D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.045740848651 -690.156506559428 -0.110765710777 -690.226217704217 -0.069711144788 -688.719286723998 1.506930980218 -690.203969060874 -1.484682336875 -690.273825439478 -0.069856378604 -690.386329776619 -0.112504337141 -690.399886336937 -0.013556560318 -690.400970922546 -0.001084585609 -690.401320857906 -0.000349935360 -690.401334355695 -0.000013497789 -690.401337719256 -0.000003363561 -690.401396212112 -0.000058492856 -690.401396221661 -0.000000009549 -690.401396410733 -0.000000189072 -690.401396513020 -0.000000102287 -690.401396567543 -0.000000054522 -690.401396568175 -0.000000000632 -690.401396568277 -0.000000000102 -690.401396568346 -0.000000000069 -690.401396568327 0.000000000019 -690.401396568 21 6.879788557704e+02 -3.537848875770e+03 1.196067815431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.71180397e+00 2.03182934e+00 5.49707707e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026747278 0.013287554 0.000696994 -0.014946777 -0.068965162 -0.055104962 0.054943774 -0.067666580 0.012872162 -0.000963173 -0.027205913 -0.011758981 -0.003764873 -0.005241437 -0.017881042 0.022537160 0.006483503 0.008332715 -0.018017145 0.006937149 -0.002201245 0.015295952 0.069072782 0.055128949 0.015233864 -0.003995181 -0.001911714 0.022620629 -0.019146121 -0.002233297 -0.013601222 0.008204684 0.007099086 -0.051102821 0.066072160 -0.013509382 0.001970626 0.013830364 0.008262303 -0.003981330 -0.003401940 0.008737768 -0.000406464 0.002940932 -0.011223091 -0.000156762 -0.003150524 0.003258598 0.005357147 0.006317493 0.002300430 -0.001453921 -0.001769077 0.005848517 0.001995952 0.002540571 0.003344501 -0.000568787 -0.000029134 -0.001035317 -0.001744105 0.001634868 -0.002158644 0.003738597 -0.002636734 -0.000596545 -0.002518321 0.005918142 0.000965066 0.003183178 -0.002314537 0.002054042 -0.005457028 -0.000829842 -0.001551643 -0.000526748 0.001036034 -0.002036001 -0.004330792 -0.001655481 -0.001387993 -0.003153827 0.004789715 0.002611884 0.006564494 -0.001058290 0.003076843 0.069072782 0.020471111 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -690.423976551112 -690.424089737536 -0.000113186423 -690.424089088953 0.000000648582 -690.424089898356 -0.000000809402 -690.424137321498 -0.000047423142 -690.424135787391 0.000001534107 -690.424137638302 -0.000001850911 -690.424137607996 0.000000030306 -690.424137668340 -0.000000060344 -690.424137671107 -0.000000002767 -690.424137671198 -0.000000000091 -690.424137671238 -0.000000000040 -690.424137671216 0.000000000022 -690.424137671 13 6.870672537640e+02 -3.511215025324e+03 1.183324464159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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6PX 6PY 6PZ 3 O 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 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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|28 H 1S|2S|29 H 1S|2S 1.13230 0.85941 0.94790 0.90394 1.03065 1.17114 1.25343 0.20805 0.39597 0.48465 1.13258 0.85909 0.98215 0.86475 1.34080 1.04397 0.96421 0.42302 0.23764 0.31384 1.13260 0.85906 0.98525 0.86604 1.18388 1.17821 0.98025 0.30351 0.33658 0.33689 1.17430 0.81394 0.74165 0.41000 0.89257 0.88197 0.83752 -0.05522 -0.10405 0.18462 1.17419 0.81416 0.71808 0.68492 0.85103 0.95205 0.89597 0.09238 0.25953 0.12546 1.17449 0.81367 0.76983 0.44865 0.85333 0.85489 0.80472 -0.01053 0.09225 0.16686 1.17447 0.81386 0.76631 0.38767 0.90519 0.89044 0.75810 -0.25391 -0.04519 0.15026 1.17458 0.81372 0.78157 0.44439 0.91974 0.83083 0.73187 0.16991 0.11152 0.16095 1.17441 0.81398 0.74130 0.56537 0.88661 0.80930 0.90066 0.07054 0.21934 0.23231 1.17438 0.81396 0.75103 0.58011 0.94781 0.87521 0.79646 0.16355 0.19211 0.23419 1.17451 0.81402 0.75773 0.39584 0.87241 0.78190 0.87609 -0.01701 0.13954 -0.16989 1.17462 0.81379 0.79204 0.37931 0.88332 0.86248 0.72595 0.07545 0.06052 0.15042 1.17417 0.81430 0.72406 0.73310 0.94485 0.87625 0.91964 0.22709 0.15556 0.21099 1.17422 0.81432 0.72504 0.72880 0.91138 0.92432 0.88950 0.21146 0.22696 0.17154 1.17420 0.81431 0.72337 0.72938 0.92393 0.91696 0.88999 0.23713 0.20849 0.16126 0.50931 0.25555 0.50056 0.22143 0.51336 0.21311 0.50965 0.22212 0.50386 0.24683 0.50382 0.24552 0.51030 0.26236 0.50729 0.26857 0.51064 0.25459 0.50583 0.26501 0.51216 0.25405 0.50496 0.25816 0.50718 0.26728 0.45805 0.17498 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O 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 -0.387424 -0.162041 -0.162256 0.222704 -0.567768 0.031828 0.452814 -0.139074 -0.413826 -0.528797 0.374863 0.082110 -0.780015 -0.777550 -0.779027 0.235140 0.278012 0.273530 0.268230 0.249303 0.250664 0.227335 0.224140 0.234763 0.229153 0.233798 0.236881 0.225536 0.366974 0.00000 -2.10045090e+00 2.04122764e+00 9.79808535e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3388 5.1883 2.4904 7.8501 -84.6573 -99.7031 -89.5585 12.7013 7.1899 -6.4064 6.6490 -8.3968 1.7478 12.7013 7.1899 -6.4064 -79.7581 16.6981 29.2166 -14.3719 51.1896 32.1141 -7.6624 3.2891 29.3067 -9.9027 -3629.7160 -1105.0076 -508.9662 251.0485 184.4665 175.7349 -251.2549 101.8190 -217.3396 -836.0759 -707.5926 -284.2160 -94.2229 77.4842 56.6634 0 -690.4241377 5.598E-9 3.988E-5 4.9433758,-6.2428194,1.2994436,9.4431002,5.3455425,-4.7630261 C01 [X(C12H14O3)] -2.1004509 2.0412276 0.9798085 @ 0.000032430 -0.000082301 -0.000066149 -0.000014005 -0.000046531 -0.000031948 -0.000013417 0.000041781 -0.000001134 -0.000039232 -0.000028139 -0.000026889 0.000072834 0.000013409 0.000051671 -0.000067309 0.000046689 0.000001955 -0.000044153 0.000041845 0.000001164 0.000107554 0.000081587 0.000090685 -0.000073252 0.000042977 0.000088243 0.000007261 0.000003009 0.000025166 0.000017794 -0.000058463 -0.000041992 -0.000045567 -0.000076906 -0.000050167 0.000012069 -0.000071697 -0.000060269 0.000012151 0.000003579 -0.000084965 -0.000004269 0.000021145 0.000087907 -0.000005671 0.000041040 -0.000004970 -0.000013564 0.000001134 -0.000033743 0.000039220 0.000029652 -0.000047082 -0.000006993 -0.000005182 -0.000014494 0.000019928 0.000002105 0.000020856 -0.000002227 0.000014690 0.000024543 -0.000012817 0.000015874 0.000008467 0.000008599 -0.000027023 0.000021082 -0.000016321 0.000005170 0.000013306 0.000011932 -0.000007735 0.000027745 -0.000019731 -0.000010114 -0.000022706 0.000002728 0.000014013 0.000004929 0.000019217 -0.000006959 -0.000019931 0.000014812 0.000001351 0.000038719 192.12659999999994 AuxInfo=1/0/N:14,15,13,9,5,10,11,7,4,12,6,8,3,1,2/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:29OO1O1C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s2s4;s5;s7;s9;s3s8s10;s7;s11;s11;s5;s5;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000269859 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:14,15,13,9,5,10,11,7,4,12,6,8,3,1,2/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:29OO1O1C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s2s4;s5;s7;s9;s3s8s10;s7;s11;s11;s5;s5;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24924.inp" -scrdir="/scratch/" chk=000269859-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 000269859 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000059 0.077044 0.020253 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.177524e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 950.3991680083 178 416 178 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:14,15,13,9,5,10,11,7,4,12,6,8,3,1,2/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:29OO1O1C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s2s4;s5;s7;s9;s3s8s10;s7;s11;s11;s5;s5;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.832816 0.000000 5.525808 2.829380 0.000000 2.436542 2.402296 3.748070 0.000000 2.966949 2.880142 5.019855 1.525113 0.000000 1.387732 3.635341 4.144813 1.390249 2.560810 0.000000 2.398970 4.206175 3.641985 2.538705 3.948295 1.483287 0.000000 3.760337 1.271139 2.456839 1.467666 2.566313 2.463814 2.935755 0.000000 2.847547 4.203630 6.181133 2.558548 1.521443 3.047753 4.496368 3.800127 0.000000 3.663763 3.749647 2.397016 2.932096 4.456485 2.464442 1.374333 2.596154 5.282766 0.000000 3.408262 5.437489 7.459792 3.745976 2.600900 4.022539 5.473670 5.059381 1.371648 6.413389 0.000000 4.260845 2.453058 1.265301 2.596168 3.991589 2.879675 2.491824 1.561648 5.081560 1.472547 6.328278 0.000000 2.743293 5.711430 4.928198 3.872692 5.120124 2.565600 1.508342 4.440370 5.377284 2.531510 6.131151 3.894977 0.000000 4.243238 6.696623 8.615792 4.975695 3.972061 5.061320 6.413728 6.289392 2.512776 7.439952 1.520045 7.474019 6.862622 0.000000 4.061145 5.960310 8.065374 4.392746 3.170759 4.697559 6.130439 5.659487 2.559824 7.062839 1.518712 6.954043 6.756522 2.560172 0.000000 3.287094 3.340418 5.474589 2.161469 1.107481 3.030790 4.377770 3.106466 2.178779 4.911655 2.765198 4.476013 5.472812 4.274498 2.754844 0.000000 4.000675 2.383140 4.945461 2.124704 1.107883 3.404621 4.654522 2.570983 2.163911 4.898842 3.241843 4.120953 5.954781 4.510605 3.815282 1.763884 0.000000 3.097059 4.362866 6.141506 2.838348 2.216361 3.217589 4.512186 3.930249 1.101379 5.249680 2.118464 5.081611 5.357669 2.673817 3.532199 3.126988 2.601987 0.000000 4.552869 4.633243 2.637710 4.027134 5.551384 3.475291 2.155467 3.579042 6.352238 1.095196 7.466536 2.194987 2.777506 8.445706 8.111016 5.982194 5.970593 6.270821 0.000000 2.679479 6.166359 5.598778 4.180716 5.278776 2.847043 2.163297 4.915926 5.230711 3.265398 5.913758 4.534008 1.105161 6.416316 6.704587 5.755721 6.128744 5.051914 3.559344 0.000000 2.694786 6.159121 5.597905 4.178290 5.258683 2.853907 2.163411 4.911251 5.502134 3.259123 6.057670 4.530541 1.105468 6.825697 6.463406 5.404329 6.200735 5.670226 3.548708 1.763580 0.000000 3.836940 6.244469 4.945912 4.695147 6.050100 3.497782 2.164155 4.996279 6.401221 2.651533 7.211473 4.122385 1.101714 7.939085 7.836133 6.409709 6.807378 6.329343 2.435707 1.798332 1.797591 0.000000 4.297493 7.454264 9.184562 5.513775 4.657715 5.351483 6.616907 6.914388 3.265278 7.769969 2.180734 7.987109 6.837165 1.107623 2.827925 4.837506 5.353772 3.481933 8.726684 6.336011 6.672174 7.917991 0.000000 4.284417 6.642705 8.413567 4.969298 4.155426 5.011202 6.265292 6.205685 2.637075 7.247203 2.187751 7.302447 6.702377 1.103250 3.518117 4.709519 4.611293 2.323372 8.214328 6.139975 6.826596 7.732251 1.793105 0.000000 5.287092 7.258705 9.392414 5.778133 4.594761 6.027521 7.421772 7.013149 3.229736 8.387575 2.171574 8.299265 7.939845 1.107827 2.833471 4.813420 4.950655 3.421964 9.418123 7.515768 7.893367 9.017230 1.775013 1.789033 0.000000 3.921113 5.363957 7.441031 3.932455 2.783428 4.340282 5.727991 5.092688 2.744457 6.554851 2.203864 6.373938 6.460799 3.525990 1.101593 2.035149 3.447368 3.834242 7.594920 6.588975 6.126200 7.497198 3.815964 4.372152 3.872591 0.000000 5.124529 6.468794 8.795614 5.203377 3.822631 5.675892 7.133521 6.356709 3.225770 7.991867 2.163502 7.748535 7.828742 2.873696 1.107881 3.397229 4.212659 4.118855 9.059783 7.767027 7.561901 8.904317 3.259549 3.870221 2.703387 1.783029 0.000000 4.198322 6.846040 8.740943 5.055674 4.032487 5.086808 6.429205 6.406522 3.330711 7.493416 2.173197 7.575499 6.823398 2.770223 1.107012 3.590719 4.806548 4.214063 8.490940 6.720150 6.392125 7.909611 2.583891 3.796366 3.100992 1.789473 1.774538 0.000000 1.011996 4.835439 6.015506 2.493999 2.463897 1.973701 3.268777 3.948184 1.987422 4.421098 2.399530 4.765500 3.745796 3.280244 3.150390 2.789535 3.514901 2.390726 5.388108 3.589799 3.681174 4.836437 3.419867 3.421718 4.298856 3.164566 4.187150 3.365044 0.000000 C12H14O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:14,15,13,9,5,10,11,7,4,12,6,8,3,1,2/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:29OO1O1C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s2s4;s5;s7;s9;s3s8s10;s7;s11;s11;s5;s5;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9831151 0.3501088 0.2755399 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6409 LenP2D= 21413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.90D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.074519974884 -690.103156047092 -0.028636072209 -689.830531146632 0.272624900461 -690.104434528385 -0.273903381753 -690.365555862199 -0.261121333814 -690.387726347739 -0.022170485540 -690.413038843190 -0.025312495451 -690.422362911110 -0.009324067920 -690.423987593306 -0.001624682196 -690.424110573254 -0.000122979948 -690.424125546835 -0.000014973581 -690.424127603559 -0.000002056724 -690.424128257057 -0.000000653498 -690.424124450100 0.000003806957 -690.424128553557 -0.000004103458 -690.424128591043 -0.000000037486 -690.424128655770 -0.000000064726 -690.424128666341 -0.000000010572 -690.424128666721 -0.000000000379 -690.424128666768 -0.000000000047 -690.424128666793 -0.000000000025 -690.424128667 21 6.870673501253e+02 -3.511215393902e+03 1.183324747102e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782513. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 6.53D+02 1.69D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 3.62D+02 3.74D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 6.26D-01 6.31D-02. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 3.80D-04 2.15D-03. 56 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 3.81D-08 2.19D-05. 8 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 3.54D-12 2.12D-07. 2 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 1.44D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 414 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.359 13.469 156.458 6.814 1.298 86.197 372.709 70.159 404.692 25.926 12.375 138.101 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1490.400S 2018-03-17T18:28:38.000+01:00 -18.81534 -18.76850 -18.76077 -10.00201 -9.99487 -9.98981 -9.95895 -9.94201 -9.93083 -9.92565 -9.92240 -9.92130 -9.91134 -9.91073 -9.90944 -0.99811 -0.96553 -0.94071 -0.78951 -0.76722 -0.73217 -0.68169 -0.66795 -0.64650 -0.62004 -0.60116 -0.55651 -0.53290 -0.50508 -0.48272 -0.46516 -0.43786 -0.41675 -0.41336 -0.40645 -0.40386 -0.39017 -0.38194 -0.37656 -0.36927 -0.36431 -0.36271 -0.36041 -0.35001 -0.34788 -0.34619 -0.33337 -0.32923 -0.32321 -0.31358 -0.26766 -0.23676 -0.22906 -0.21297 -0.19600 -0.15066 -0.04733 -0.03602 -0.03298 0.03826 0.07190 0.08144 0.08449 0.09620 0.09878 0.09940 0.11612 0.11802 0.12013 0.13233 0.14115 0.15116 0.15672 0.15758 0.16071 0.16195 0.17395 0.18221 0.18887 0.19477 0.20122 0.20919 0.22875 0.22933 0.23558 0.24740 0.24898 0.25280 0.26731 0.27292 0.29270 0.30395 0.30559 0.31393 0.31674 0.32315 0.34039 0.34307 0.34832 0.35528 0.36203 0.36989 0.38595 0.39378 0.40454 0.41515 0.43085 0.43544 0.44163 0.45775 0.47044 0.47186 0.48084 0.49273 0.49991 0.51478 0.53946 0.54722 0.56014 0.57473 0.60322 0.63997 0.65553 0.68538 0.72037 0.72481 0.74120 0.75011 0.75840 0.77672 0.83089 0.83609 0.84339 0.85274 0.87708 0.90200 0.91778 0.92704 0.95474 0.97829 0.99423 1.00510 1.01507 1.04589 1.05455 1.07410 1.07801 1.09287 1.10134 1.11313 1.12048 1.15471 1.16982 1.20590 1.24097 1.30023 1.30785 1.32373 1.34421 1.40014 1.65393 1.67205 1.76509 22.28199 22.41991 22.52400 22.54610 22.58988 22.59538 22.61338 22.62718 22.65111 22.69016 22.71523 22.74408 41.50714 41.53402 41.55968 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O 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 -0.387438 -0.162042 -0.162247 0.223012 -0.567826 0.031831 0.452664 -0.139113 -0.413642 -0.528841 0.374687 0.082096 -0.779996 -0.777575 -0.778940 0.235135 0.278001 0.273474 0.268223 0.249306 0.250652 0.227323 0.224154 0.234764 0.229175 0.233783 0.236880 0.225539 0.366962 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C C C C C C C -0.020477 -0.162042 -0.162247 0.223012 -0.054690 0.031831 0.452664 -0.139113 -0.140168 -0.260618 0.374687 0.082096 -0.052715 -0.089482 -0.082738 0.00000 2.38037079e+00 1.96238043e+00 1.42989085e-01 2.01359114e+02 1.34694537e+01 1.56458427e+02 6.81370653e+00 1.29817854e+00 8.61967499e+01 -9.6150 -1.6372 -0.0008 -0.0004 0.0003 5.0829 40.2801 44.9427 67.8903 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.2459 44.9392 67.8884 74.5318 113.8626 129.2585 139.3850 175.9479 177.1950 197.8441 250.4283 268.7839 289.6875 308.5175 351.6829 377.1983 392.0552 401.6898 419.1393 454.4234 479.2653 494.7120 549.9000 589.6149 650.6181 673.8394 691.2586 737.6672 771.0682 807.0808 857.9976 879.9381 889.2340 946.7646 954.1457 960.2362 1004.4793 1014.4307 1029.3401 1046.3036 1080.9983 1115.7178 1146.8139 1176.5286 1188.4748 1206.8692 1233.6792 1278.3119 1302.9734 1327.0455 1357.4657 1391.8403 1397.6528 1401.4419 1410.0885 1447.5254 1450.2447 1455.0614 1459.9450 1465.6863 1471.3362 1475.7160 1526.6281 1576.1039 1582.5458 1634.5283 1665.6185 2966.6593 2973.0264 2979.3884 2989.7963 3025.9408 3040.5709 3045.0398 3067.1375 3078.2582 3089.0536 3098.2009 3108.2166 3150.7569 3154.2973 5.0646 3.0248 6.4430 3.1235 1.0902 3.9018 1.6109 1.5123 1.3278 4.5714 3.9234 2.7663 2.3539 3.8266 10.7545 4.2212 6.2146 3.0495 4.1586 2.9434 4.0811 4.1988 4.1567 4.1993 4.2170 4.8322 6.7291 1.1420 2.4845 2.8970 3.0555 1.4519 1.9119 1.5564 2.7577 2.3456 1.2529 1.6686 1.8257 1.5841 1.6712 2.1378 3.2592 1.8769 3.0573 2.1163 1.8133 1.8378 1.5521 3.1152 1.4953 1.2832 1.2431 1.2710 2.3435 1.0459 1.0870 1.0545 1.1194 1.0554 1.0570 1.0826 12.0406 11.1157 7.2298 6.6237 5.9770 1.0375 1.0388 1.0593 1.0369 1.0983 1.0969 1.0962 1.0955 1.0903 1.0975 1.0970 1.1009 1.0897 1.0703 0.0048 0.0036 0.0175 0.0102 0.0083 0.0384 0.0184 0.0276 0.0246 0.1054 0.1450 0.1177 0.1164 0.2146 0.7837 0.3539 0.5628 0.2899 0.4304 0.3581 0.5523 0.6055 0.7406 0.8601 1.0517 1.2927 1.8945 0.3661 0.8703 1.1118 1.3252 0.6624 0.8907 0.8220 1.4792 1.2742 0.7448 1.0117 1.1397 1.0218 1.1506 1.5679 2.5255 1.5308 2.5443 1.8161 1.6260 1.7694 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