Gaussian 09 GINC-KIMIK2033 CBGUSER 000287812 EM64L-G09RevD.01 15-Apr-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 216.1479999999999 0 1 AuxInfo=1/0/N:17,16,15,14,13,12,9,8,11,10,6,4,5,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.1/rA:29OOO1CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s3s5;s6;s6;s8;s10;s9s11;s10;s11;s13;s14s15;s2;s4;s5;s8;s9;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1760.inp" -scrdir="/scratch/" chk=000287812.chk nprocshared=4 mem=7GB #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 000287812 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 12 12 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 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 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 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 R30 R31 1 1 2 2 3 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 17 4 5 7 17 7 5 6 18 7 19 8 9 10 20 12 21 11 13 12 14 22 15 23 16 24 16 25 26 27 28 29 1.4661 1.4558 1.3733 1.4545 1.2057 1.515 1.4863 1.1011 1.5071 1.0981 1.3766 1.4289 1.4297 1.0898 1.3707 1.093 1.4197 1.432 1.4315 1.4315 1.0897 1.372 1.0891 1.3721 1.0891 1.4264 1.0891 1.0892 1.0954 1.0946 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 1 1 5 5 6 1 1 4 4 7 4 4 8 2 2 3 6 6 10 6 6 12 8 8 11 10 10 12 9 9 11 10 10 15 11 11 16 13 13 16 14 14 15 2 2 2 27 27 28 2 4 4 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 6 18 6 18 18 7 19 7 19 19 8 9 9 3 5 5 10 20 20 12 21 21 11 13 13 12 14 14 11 22 22 15 23 23 16 24 24 16 25 25 15 26 26 27 28 29 28 29 29 116.6813 116.9232 112.7073 120.0771 118.7253 116.4228 114.795 114.2444 118.6188 121.7418 115.3292 119.8967 119.5228 120.5797 122.9293 107.6926 129.3384 120.1454 121.2072 118.6474 120.1855 118.1319 121.682 119.3351 121.458 119.2069 119.1948 119.1673 121.6378 120.5589 120.744 118.6971 120.3728 118.6949 120.9322 120.3989 118.6556 120.9454 120.4203 120.9051 118.6746 120.4338 120.8996 118.6666 102.46 108.9766 110.0906 111.9628 112.1264 110.877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 7 7 7 6 6 18 18 1 1 5 5 18 18 1 1 4 4 19 19 4 4 9 9 4 4 8 8 6 6 20 20 6 6 21 21 8 8 13 13 8 8 11 11 10 10 14 14 10 10 12 12 10 10 23 23 11 11 24 24 13 13 25 25 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 7 7 17 17 17 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 5 27 28 29 7 19 7 19 8 9 8 9 8 9 2 3 2 3 2 3 10 20 10 20 12 21 12 21 11 13 11 13 11 22 11 22 12 14 12 14 15 23 15 23 9 22 9 22 16 24 16 24 16 25 16 25 15 26 15 26 14 26 14 26 2.4384 -179.6582 -172.167 69.0808 -52.7245 151.7195 -3.8722 -2.943 -158.5347 -175.121 5.1967 -107.7204 72.5973 47.5043 -132.178 117.1523 -65.1231 -175.9471 1.7775 -18.8272 158.8974 -179.9053 0.1597 -0.2264 179.8386 179.6978 -0.0255 0.0177 -179.7056 0.2368 -179.8219 -179.8265 0.1148 0.179 -179.7877 179.8922 -0.0745 -0.0431 179.9267 -179.9858 -0.0159 -179.9366 0.0269 0.0048 179.9683 -0.164 179.8034 179.8669 -0.1657 0.0187 -179.9581 179.9878 0.011 0.0041 179.9784 -179.9586 0.0157 -0.01 -179.9882 179.9663 -0.012 -0.0015 179.9772 -179.9764 0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 174 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= 8001 NPrTT= 41434 LenC2= 6909 LenP2D= 22903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.80D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00292 0.00897 0.01642 0.01704 0.01726 0.01735 0.01900 0.01932 0.01943 0.02008 0.02035 0.02068 0.02072 0.02096 0.02120 0.02174 0.02230 0.02276 0.02485 0.02777 0.03516 0.04554 0.10158 0.10617 0.12167 0.13974 0.15318 0.15951 0.15998 0.16000 0.16000 0.16000 0.16003 0.16013 0.16045 0.16202 0.16571 0.18149 0.21277 0.21895 0.22000 0.22335 0.22924 0.23528 0.24369 0.24742 0.25211 0.25422 0.25471 0.27158 0.27763 0.29925 0.31909 0.33559 0.33886 0.34186 0.34219 0.34276 0.34408 0.34568 0.34846 0.34863 0.34907 0.34914 0.34916 0.35180 0.37234 0.38602 0.38913 0.39084 0.39787 0.40865 0.41154 0.42629 0.48182 0.48628 0.49279 0.50044 0.50916 0.92631 RFO step: Lambda=-3.88539961D-08. 1 2 3 0.00144045 0.00000185 0.00000000 0.00000170 0.00000005 0.00000005 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 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 2.85794 2.84684 2.63647 2.80572 2.36399 2.86001 2.81709 2.07610 2.83795 2.07004 2.64524 2.71467 2.70682 2.07467 2.63172 2.07015 2.73897 2.71067 2.71328 2.70864 2.07210 2.63968 2.07248 2.64059 2.07230 2.70564 2.07013 2.07021 2.07577 2.08381 2.08428 2.01603 2.05684 1.96039 2.12822 2.00943 2.04097 2.01947 2.00297 2.07086 2.08638 2.02312 2.08751 2.10789 2.08777 2.16521 1.91446 2.20336 2.11533 2.09449 2.07336 2.10152 2.07256 2.10839 2.07657 2.13010 2.07651 2.07208 2.07786 2.13321 2.11295 2.09690 2.07331 2.10680 2.07664 2.09974 2.10691 2.07563 2.10064 2.09956 2.09737 2.08625 2.09872 2.09786 2.08660 1.82928 1.91918 1.92322 1.94190 1.94264 1.90667 -0.00215 3.12158 -3.11007 1.08436 -1.01837 2.60571 -0.04539 -0.04540 -2.69650 2.69360 -0.45462 -2.36855 0.76642 0.27425 -2.87397 2.37018 -0.78977 -2.71834 0.40490 -0.04985 3.07340 3.11746 -0.02174 -0.01758 3.12640 -3.12292 0.05908 0.01204 -3.08915 0.00866 -3.13628 -3.13530 0.00295 0.00247 -3.13134 3.10281 -0.03099 0.00574 3.13889 -3.13262 0.00053 -3.13993 0.00198 -0.00168 3.14023 -0.01124 3.12267 3.13908 -0.01019 0.00109 -3.13965 3.13393 -0.00681 0.00122 -3.14076 -3.14070 0.00050 -0.00158 3.14122 3.13914 -0.00124 0.00043 3.14081 -3.14078 -0.00039 0.00003 0.00004 -0.00007 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00004 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00035 0.00013 -0.00010 0.00003 -0.00003 -0.00012 -0.00006 -0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00011 -0.00004 -0.00021 -0.00001 -0.00003 0.00015 -0.00016 0.00000 0.00006 0.00012 -0.00010 -0.00008 0.00007 0.00001 -0.00005 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00003 0.00002 0.00001 -0.00004 0.00002 0.00001 -0.00003 0.00000 -0.00003 0.00004 0.00000 -0.00003 0.00004 -0.00005 -0.00001 -0.00004 0.00006 0.00003 0.00001 0.00034 0.00010 -0.00082 -0.00087 -0.00084 0.00021 0.00005 -0.00007 -0.00024 -0.00050 -0.00063 -0.00051 -0.00064 -0.00027 -0.00040 -0.00108 -0.00132 -0.00096 -0.00120 -0.00074 -0.00099 -0.00016 -0.00017 -0.00003 -0.00004 0.00013 0.00015 0.00000 0.00002 0.00004 0.00005 0.00005 0.00006 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00007 0.00012 -0.00012 0.00002 -0.00003 0.00000 -0.00002 -0.00001 0.00005 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00005 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00014 -0.00005 -0.00010 0.00004 -0.00005 -0.00012 -0.00015 -0.00010 0.00026 0.00009 -0.00008 -0.00001 0.00008 0.00005 -0.00012 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00003 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00004 -0.00005 0.00002 -0.00003 0.00004 -0.00008 0.00009 -0.00104 -0.00108 -0.00112 0.00000 -0.00010 0.00022 0.00013 -0.00019 -0.00013 -0.00018 -0.00011 -0.00045 -0.00038 -0.00058 -0.00040 -0.00064 -0.00046 -0.00065 -0.00047 0.00011 0.00008 0.00005 0.00002 -0.00002 0.00003 0.00004 0.00010 -0.00013 -0.00002 -0.00011 0.00000 -0.00004 0.00000 -0.00010 -0.00006 0.00013 0.00006 0.00002 -0.00004 -0.00007 -0.00008 0.00004 0.00003 -0.00004 -0.00009 0.00003 -0.00002 0.00001 0.00002 -0.00006 -0.00005 0.00000 -0.00003 0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00004 0.00042 0.00025 -0.00022 0.00005 -0.00005 -0.00012 -0.00008 -0.00002 0.00006 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00009 -0.00008 -0.00007 -0.00006 -0.00013 0.00019 -0.00021 -0.00012 -0.00009 0.00002 0.00016 0.00001 -0.00001 0.00000 0.00003 0.00007 -0.00010 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00003 -0.00010 0.00008 -0.00001 0.00004 0.00026 0.00019 -0.00187 -0.00195 -0.00196 0.00021 -0.00005 0.00015 -0.00011 -0.00069 -0.00075 -0.00069 -0.00076 -0.00072 -0.00078 -0.00165 -0.00172 -0.00160 -0.00166 -0.00139 -0.00145 -0.00005 -0.00008 0.00002 -0.00002 0.00010 0.00018 0.00004 0.00012 -0.00010 0.00002 -0.00006 0.00006 -0.00001 0.00002 -0.00010 -0.00007 0.00012 0.00006 0.00000 -0.00006 -0.00008 -0.00008 0.00004 0.00004 -0.00007 -0.00010 0.00000 -0.00003 0.00002 0.00003 -0.00004 -0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00002 -0.00004 0.00000 -0.00002 0.00002 2.85835 2.84710 2.63625 2.80577 2.36394 2.85989 2.81700 2.07608 2.83801 2.07005 2.64523 2.71465 2.70683 2.07465 2.63169 2.07015 2.73893 2.71067 2.71328 2.70865 2.07209 2.63965 2.07247 2.64055 2.07229 2.70564 2.07012 2.07020 2.07575 2.08379 2.08426 2.01612 2.05676 1.96032 2.12817 2.00930 2.04116 2.01926 2.00285 2.07077 2.08640 2.02329 2.08752 2.10788 2.08778 2.16523 1.91453 2.20326 2.11532 2.09449 2.07337 2.10152 2.07254 2.10840 2.07658 2.13010 2.07651 2.07208 2.07786 2.13321 2.11295 2.09690 2.07331 2.10681 2.07663 2.09974 2.10691 2.07562 2.10065 2.09956 2.09737 2.08626 2.09872 2.09785 2.08661 1.82923 1.91921 1.92312 1.94198 1.94263 1.90671 -0.00189 3.12178 -3.11194 1.08241 -1.02032 2.60592 -0.04544 -0.04525 -2.69661 2.69291 -0.45537 -2.36924 0.76566 0.27353 -2.87475 2.36852 -0.79149 -2.71994 0.40324 -0.05123 3.07194 3.11741 -0.02183 -0.01757 3.12638 -3.12282 0.05926 0.01208 -3.08902 0.00856 -3.13625 -3.13536 0.00301 0.00245 -3.13132 3.10271 -0.03106 0.00586 3.13895 -3.13261 0.00048 -3.14001 0.00191 -0.00164 3.14028 -0.01130 3.12258 3.13908 -0.01023 0.00111 -3.13961 3.13389 -0.00684 0.00123 -3.14078 -3.14069 0.00049 -0.00156 3.14121 3.13915 -0.00127 0.00038 3.14081 -3.14079 -0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000011 0.008895 0.001440 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.881658e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 17 4 5 7 17 7 5 6 18 7 19 8 9 10 20 12 21 11 13 12 14 22 15 23 16 24 16 25 26 27 28 29 1.5124 1.5065 1.3952 1.4847 1.251 1.5135 1.4907 1.0986 1.5018 1.0954 1.3998 1.4365 1.4324 1.0979 1.3926 1.0955 1.4494 1.4344 1.4358 1.4334 1.0965 1.3969 1.0967 1.3973 1.0966 1.4318 1.0955 1.0955 1.0985 1.1027 1.103 -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|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 1 1 5 5 6 1 1 4 4 7 4 4 8 2 2 3 6 6 10 6 6 12 8 8 11 10 10 12 9 9 11 10 10 15 11 11 16 13 13 16 14 14 15 2 2 2 27 27 28 2 4 4 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 6 18 6 18 18 7 19 7 19 19 8 9 9 3 5 5 10 20 20 12 21 21 11 13 13 12 14 14 11 22 22 15 23 23 16 24 24 16 25 25 15 26 26 27 28 29 28 29 29 115.5098 117.848 112.3223 121.9382 115.1318 116.9387 115.7071 114.7619 118.6513 119.541 115.9164 119.6053 120.773 119.6205 124.0571 109.6906 126.2435 121.1996 120.0057 118.7945 120.408 118.7489 120.8019 118.979 122.0456 118.9752 118.7214 119.0527 122.2241 121.0631 120.1438 118.7917 120.711 118.9828 120.3062 120.7169 118.925 120.3581 120.2962 120.1704 119.5334 120.248 120.1984 119.5535 104.8102 109.9611 110.1922 111.2624 111.305 109.2441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 17 17 7 7 7 6 6 18 18 1 1 5 5 18 18 1 1 4 4 19 19 4 4 9 9 4 4 8 8 6 6 20 20 6 6 21 21 8 8 13 13 8 8 11 11 10 10 14 14 10 10 12 12 10 10 23 23 11 11 24 24 13 13 25 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 7 7 17 17 17 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 5 27 28 29 7 19 7 19 8 9 8 9 8 9 2 3 2 3 2 3 10 20 10 20 12 21 12 21 11 13 11 13 11 22 11 22 12 14 12 14 15 23 15 23 9 22 9 22 16 24 16 24 16 25 16 25 15 26 15 26 14 26 14 -0.123 178.8535 -178.194 62.1292 -58.3482 149.2962 -2.6009 -2.6011 -154.4982 154.3321 -26.0478 -135.7077 43.9124 15.7135 -164.6664 135.8011 -45.2502 -155.7496 23.199 -2.856 176.0927 178.6171 -1.2459 -1.0074 179.1296 -178.9304 3.3849 0.6897 -176.9951 0.4961 -179.6953 -179.6393 0.1693 0.1413 -179.4125 177.7781 -1.7758 0.3289 179.845 -179.4857 0.0305 -179.9049 0.1135 -0.0963 179.9221 -0.6438 178.916 179.8562 -0.5841 0.0623 -179.8884 179.5607 -0.39 0.07 -179.9525 -179.9487 0.0288 -0.0907 179.9788 179.8593 -0.0713 0.0244 179.9554 -179.9532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1479999999999 AuxInfo=1/0/N:17,16,15,14,13,12,9,8,11,10,6,4,5,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.1/rA:29OOO1CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s3s5;s6;s6;s8;s10;s9s11;s10;s11;s13;s14s15;s2;s4;s5;s8;s9;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.385678 0.000000 3.143994 2.267155 0.000000 1.466061 3.738260 3.023438 0.000000 1.455799 2.327100 2.455353 1.514951 0.000000 2.516321 4.880468 4.424104 1.486337 2.600240 0.000000 2.496177 1.373333 1.205702 2.598765 1.507091 3.910522 0.000000 3.779726 5.645690 5.006698 2.478708 3.562353 1.376615 4.658952 0.000000 2.857338 5.566682 5.472053 2.518749 3.315164 1.428906 4.786178 2.436855 0.000000 4.946924 6.892255 6.421726 3.796702 4.810649 2.432279 6.005727 1.429718 2.821561 0.000000 5.127491 7.391163 7.179373 4.303242 5.228971 2.816985 6.605743 2.459368 2.433802 1.419702 0.000000 4.226929 6.780680 6.744453 3.777140 4.582294 2.426962 6.057335 2.818427 1.370696 2.459181 1.431543 0.000000 6.243534 7.889272 7.305997 4.974934 5.964242 3.747692 7.006985 2.496337 4.253370 1.432013 2.459739 3.765940 0.000000 6.525919 8.739304 8.591645 5.734624 6.625797 4.248310 8.006650 3.764565 3.747815 2.458805 1.431510 2.499683 2.816137 0.000000 7.379430 9.110446 8.643706 6.201155 7.166037 4.865340 8.286218 3.744761 5.073045 2.433065 2.819034 4.250389 1.371985 2.429030 0.000000 7.502110 9.495206 9.223089 6.524919 7.454536 5.069361 8.732852 4.247878 4.866853 2.818298 2.433063 3.747877 2.428746 1.372124 1.426410 0.000000 4.659674 1.454503 2.697690 4.990347 3.695278 6.218553 2.407384 6.889711 6.986839 8.177202 8.772293 8.212311 9.080926 10.122778 10.337497 10.816519 0.000000 2.146616 4.115236 2.744667 1.101072 2.260713 2.208635 2.789602 2.809867 3.368881 4.189997 4.896963 4.541697 5.195385 6.303322 6.485558 6.965243 5.155787 0.000000 2.153581 2.443578 3.330982 2.291535 1.098060 2.860288 2.212019 3.774522 3.288452 4.819706 5.083595 4.405088 5.979446 6.398167 7.078690 7.261702 3.890825 3.218157 0.000000 4.153148 5.550441 4.641000 2.705693 3.717853 2.153426 4.503141 1.089761 3.434323 2.173842 3.438608 3.908140 2.712492 4.629820 4.078257 4.874635 6.645006 2.699785 4.073666 0.000000 2.431636 5.336468 5.419879 2.696867 3.210328 2.170035 4.658655 3.407628 1.092957 3.913868 3.438052 2.155688 5.345835 4.651477 6.147352 5.854329 6.752248 3.595641 3.176194 4.314433 0.000000 4.856982 7.470796 7.598827 4.660389 5.343089 3.423293 6.844385 3.908121 2.143245 3.439088 2.176006 1.089736 4.632633 2.718449 4.879386 4.084175 8.920186 5.464261 5.073369 4.997799 2.501808 0.000000 6.459110 7.803115 7.042243 5.075435 6.040911 4.083958 6.886064 2.713966 4.882311 2.175886 3.438955 4.631956 1.089101 3.905207 2.145839 3.424613 8.878214 5.120432 6.156090 2.473527 5.951909 5.577423 0.000000 6.936486 9.271210 9.264995 6.339458 7.159843 4.876245 8.604333 4.631131 4.082067 3.437978 2.175038 2.717477 3.905251 1.089145 3.424965 2.146138 10.691310 6.986591 6.862094 5.575343 4.807738 2.480493 4.994296 0.000000 8.355803 9.928896 9.398646 7.116524 8.071295 5.844556 9.107188 4.638261 6.141618 3.429308 3.907836 5.339306 2.145582 3.400695 1.089132 2.170656 11.096298 7.320121 7.997587 4.791500 7.221789 5.947407 2.491207 4.307186 0.000000 8.543112 10.535128 10.308879 7.601691 8.512118 6.137763 9.803755 5.336855 5.845480 3.907180 3.429204 4.641677 3.400461 2.145711 2.170628 1.089205 11.861194 8.047701 8.277104 5.942502 6.786928 4.798149 4.306852 2.491531 2.471518 0.000000 5.332564 2.000749 3.736270 5.730282 4.317595 6.837731 3.251910 7.513766 7.491118 8.718347 9.236836 8.653603 9.619273 10.535532 10.819609 11.243531 1.095399 6.036402 4.249707 7.331620 7.224838 9.296616 9.459532 11.055864 11.577085 12.257125 0.000000 4.747262 2.085486 2.815012 5.276212 4.078957 6.621846 2.749749 7.404526 7.338659 8.739966 9.291839 8.632946 9.709951 10.678106 10.987769 11.433643 1.094627 5.338380 4.438473 7.185995 6.989893 9.303998 9.525141 11.213092 11.779281 12.493038 1.815216 0.000000 5.117437 2.099540 2.585006 5.158732 4.038561 6.370216 2.650201 6.845969 7.316455 8.151359 8.906005 8.507347 8.914644 10.247151 10.202918 10.818119 1.094773 5.164181 4.331788 6.434601 7.227834 9.307591 8.585023 10.907973 10.882153 11.867218 1.817085 1.803010 0.000000 1.3876997 0.1859230 0.1747810 -9.97130 -9.95462 -9.92125 -9.91822 -9.91680 -9.90967 -9.90770 -9.90735 -9.90696 -9.90660 -9.90641 -9.90579 -1.04371 -1.01028 -0.96029 -0.80738 -0.76161 -0.71201 -0.70030 -0.69053 -0.66487 -0.62727 -0.60692 -0.56855 -0.54829 -0.54239 -0.51724 -0.49358 -0.47092 -0.45949 -0.45630 -0.44408 -0.42836 -0.41146 -0.40654 -0.40155 -0.39589 -0.38176 -0.37786 -0.37659 -0.36100 -0.35773 -0.35128 -0.33323 -0.31679 -0.31146 -0.30306 -0.29620 -0.28145 -0.27053 -0.26094 -0.25769 -0.22882 -0.22256 -0.20101 -0.07471 -0.06282 -0.04177 -0.01515 0.03159 0.05138 0.05849 0.07735 0.09221 0.10335 0.10531 0.10908 0.11614 0.12366 0.13311 0.13480 0.13830 0.15737 0.16376 0.17158 0.17724 0.18455 0.19124 0.20037 0.21342 0.21683 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0.58371 0.89044 0.74928 0.95564 0.08226 0.04678 0.14912 1.17432 0.81390 0.75556 0.39006 0.89708 0.89534 0.82842 -0.14782 -0.11501 0.08794 1.17454 0.81398 0.80991 0.18839 0.87227 0.77826 0.83495 0.05548 0.14628 0.06378 1.17431 0.81390 0.74654 0.58045 0.91378 0.89696 0.82871 0.16349 0.23530 0.24754 1.17434 0.81400 0.74939 0.56121 0.93842 0.88725 0.80661 0.08303 0.17488 0.19097 1.17432 0.81380 0.75611 0.42440 0.91881 0.88411 0.81970 -0.07492 -0.12483 0.04316 1.17433 0.81382 0.75668 0.43428 0.92053 0.88264 0.81924 -0.08101 -0.13373 0.04464 1.17435 0.81396 0.75307 0.53809 0.92837 0.88500 0.81564 0.10995 0.16032 0.23128 1.17435 0.81400 0.75409 0.52935 0.92636 0.88477 0.81947 0.10040 0.18398 0.23177 1.17435 0.81399 0.75447 0.52670 0.91149 0.89920 0.81851 0.08047 0.19630 0.23031 1.17438 0.81411 0.75474 0.52036 0.93016 0.88471 0.80779 0.05455 0.13664 0.16779 1.17438 0.81412 0.75452 0.52214 0.93855 0.87646 0.80809 0.15542 0.03357 0.16579 1.17433 0.81431 0.75397 0.66663 0.73128 0.93118 0.98727 0.07911 0.17601 0.19397 0.50934 0.22397 0.50931 0.22478 0.51827 0.22844 0.51203 0.21422 0.51848 0.23952 0.51944 0.23770 0.51913 0.23812 0.51903 0.24828 0.51900 0.24868 0.51442 0.24913 0.51351 0.24331 0.51230 0.24486 -0.4422 -1.8870 1.5270 2.4674 -79.4583 -94.7120 -100.9261 -6.3858 5.8819 4.1154 12.2405 -3.0132 -9.2273 -6.3858 5.8819 4.1154 58.7552 23.7094 40.5265 -5.6061 -36.0422 65.8267 -6.5220 14.2659 14.1568 -24.9967 -5556.7968 -745.3488 -416.0504 -68.9117 137.1416 47.7793 -46.0603 26.3534 -86.3471 -1164.0566 -1288.3528 -184.8624 -24.2151 22.8856 28.9842 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 0 216.1479999999999 AuxInfo=1/0/N:17,16,15,14,13,12,9,8,11,10,6,4,5,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.1/rA:29OOO1CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s3s5;s6;s6;s8;s10;s9s11;s10;s11;s13;s14s15;s2;s4;s5;s8;s9;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.607900 0.000000 3.051599 2.337992 0.000000 1.512354 3.734629 3.020255 0.000000 1.506485 2.369335 2.457985 1.513451 0.000000 2.572122 4.850139 4.461220 1.490738 2.626760 0.000000 2.547072 1.395161 1.250970 2.593350 1.501781 3.916315 0.000000 3.814164 5.804471 5.187187 2.498706 3.777053 1.399800 4.841182 0.000000 2.990587 5.346836 5.418851 2.545053 3.169818 1.436539 4.646538 2.451702 0.000000 5.009824 7.006355 6.590884 3.826309 4.997601 2.467489 6.158307 1.432388 2.852004 0.000000 5.238975 7.356211 7.276192 4.351213 5.302806 2.860624 6.646856 2.482779 2.462620 1.449401 0.000000 4.367449 6.593873 6.740099 3.820143 4.513298 2.455265 5.968339 2.833371 1.392647 2.482422 1.435808 0.000000 6.287654 8.114089 7.551043 5.006094 6.230680 3.787056 7.250741 2.507925 4.286173 1.434426 2.484484 3.788572 0.000000 6.642104 8.698071 8.695756 5.784215 6.705297 4.293714 8.050320 3.787167 3.782232 2.484550 1.433353 2.512141 2.840337 0.000000 7.460867 9.311993 8.893508 6.258646 7.425005 4.928244 8.520562 3.779962 5.126374 2.460772 2.850736 4.286148 1.396861 2.453188 0.000000 7.614619 9.574434 9.406239 6.588563 7.631017 5.133835 8.875506 4.283819 4.922904 2.851715 2.460322 3.784268 2.453368 1.397338 1.431762 0.000000 4.869832 1.484724 2.751944 4.985045 3.746740 6.188283 2.436199 7.023614 6.796732 8.268957 8.731470 8.041428 9.276934 10.071586 10.512925 10.875666 0.000000 2.180902 4.022563 2.675175 1.098626 2.215814 2.216577 2.719891 2.707012 3.497359 4.134032 4.947684 4.661423 5.089790 6.353865 6.434902 6.978974 5.039964 0.000000 2.202685 2.473174 3.372131 2.263906 1.095416 2.859661 2.212074 4.070776 2.961954 5.079927 5.134291 4.198233 6.376569 6.459667 7.448892 7.485325 3.956756 3.155891 0.000000 4.136320 5.854453 4.906524 2.707516 4.030184 2.168365 4.802987 1.097866 3.450669 2.184482 3.473737 3.931211 2.734095 4.665269 4.124710 4.921376 6.912193 2.462900 4.529351 0.000000 2.624713 5.005471 5.300427 2.745697 2.928730 2.185754 4.421822 3.433373 1.095477 3.946688 3.459917 2.168405 5.380873 4.677011 6.198803 5.904443 6.481019 3.807089 2.567079 4.342110 0.000000 5.012649 7.188024 7.546121 4.705301 5.203598 3.451745 6.685751 3.929802 2.162286 3.472665 2.186413 1.096509 4.666594 2.739827 4.924637 4.130647 8.661455 5.622169 4.732637 5.027606 2.504426 0.000000 6.486484 8.146285 7.358571 5.111860 6.384620 4.132123 7.222323 2.737730 4.924906 2.187436 3.475499 4.666204 1.096708 3.937044 2.167970 3.450846 9.189096 4.963072 6.675539 2.504539 5.999961 5.621566 0.000000 7.083824 9.151461 9.332358 6.403049 7.185514 4.931657 8.592463 4.664810 4.127951 3.474895 2.185761 2.741246 3.936950 1.096616 3.451054 2.168875 10.567632 7.089142 6.814859 5.620531 4.841718 2.511095 5.033657 0.000000 8.423054 10.184648 9.678098 7.168432 8.363991 5.905512 9.381342 4.669991 6.197450 3.454870 3.946124 5.381602 2.165492 3.438850 1.095466 2.190037 11.323546 7.237397 8.432007 4.831375 7.276804 6.002372 2.500835 4.348064 0.000000 8.660978 10.602990 10.494135 7.669536 8.683171 6.205138 9.941951 5.379309 5.900838 3.947143 3.454511 4.674877 3.438999 2.166253 2.190288 1.095506 11.909466 8.073618 8.488398 5.998844 6.833715 4.838700 4.347597 2.502606 2.512095 0.000000 5.627638 2.060284 3.815499 5.767028 4.427508 6.847033 3.314490 7.710411 7.306583 8.869052 9.224427 8.484800 9.894083 10.509883 11.067005 11.349900 1.098451 5.946486 4.387142 7.680925 6.935199 9.016471 9.866997 10.936784 11.889708 12.348781 0.000000 4.959082 2.130304 2.759131 5.317697 4.114362 6.647453 2.738804 7.547151 7.260717 8.856221 9.323978 8.574730 9.895986 10.703261 11.168785 11.538352 1.102705 5.300711 4.465689 7.410739 6.861632 9.183706 9.788870 11.192682 11.992299 12.591198 1.816883 0.000000 5.260606 2.133399 2.712810 5.096150 4.089914 6.281658 2.715065 6.919930 7.074322 8.177589 8.800364 8.278124 9.050104 10.128830 10.314071 10.808161 1.102951 4.958343 4.430896 6.654209 6.920937 8.996857 8.844877 10.718463 11.047272 11.847088 1.817548 1.798384 0.000000 1.3695000 0.1797711 0.1726776 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= 188 188 188 188 188 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 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= 8001 NPrTT= 41434 LenC2= 6888 LenP2D= 22765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.83D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -765.086823501934 -765.073922362665 0.012901139270 -765.242770340907 -0.168847978242 -765.238673911498 0.004096429409 -765.323998107518 -0.085324196020 -765.334257793563 -0.010259686046 -765.334705696919 -0.000447903356 -765.334889979105 -0.000184282186 -765.334895078123 -0.000005099019 -765.334950722153 -0.000055644030 -765.334950015017 0.000000707136 -765.334951047763 -0.000001032746 -765.334951094900 -0.000000047138 -765.334951114401 -0.000000019501 -765.334951118239 -0.000000003837 -765.334951118302 -0.000000000063 -765.334951118333 -0.000000000031 -765.334951118 17 7.625113847889e+02 -3.940100594652e+03 1.335130271058e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.73986100e-01 -7.42399823e-01 6.00760368e-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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.006694926 0.038042374 -0.003263300 -0.005616282 0.004312826 0.018591097 0.014527900 -0.010423476 -0.068311002 -0.005586196 -0.009250569 -0.003938399 0.005179820 -0.017608069 -0.000483493 0.010114231 0.009181297 0.002132511 -0.023400037 0.010098933 0.054956722 -0.012522368 -0.007605878 -0.002625226 0.015796940 0.003345468 -0.001140750 0.006345699 -0.013184274 -0.009870712 -0.006667312 0.012661434 0.009796576 -0.015545297 -0.000876358 0.004203839 0.015315175 0.000340748 -0.003924236 0.010401745 0.011625997 0.004324996 -0.016361838 -0.002741638 0.002699064 -0.013072126 -0.010659426 -0.003095711 0.003665216 -0.002041574 0.006805751 0.002797565 -0.004493811 0.003232779 -0.002045596 -0.002311321 -0.002808040 0.002379625 -0.003337910 -0.003004312 0.000648816 0.000902895 -0.000064126 -0.001533796 0.003485731 0.002387526 0.001548280 -0.003873453 -0.002843263 -0.001937103 0.003655906 0.002781457 -0.002060891 -0.003622819 -0.001708860 -0.004130223 0.000774133 0.001621846 0.006446433 -0.002751087 -0.000194995 0.006038676 0.000671846 -0.002920109 0.002578017 -0.004317925 -0.003337632 0.068311002 0.012707412 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -765.347787188883 -765.347806161703 -0.000018972820 -765.347804977322 0.000001184381 -765.347806426364 -0.000001449041 -765.347806426606 -0.000000000242 -765.347806443479 -0.000000016873 -765.347806443999 -0.000000000520 -765.347806444030 -0.000000000031 -765.347806444047 -0.000000000017 -765.347806444 9 7.616721228251e+02 -3.915087141497e+03 1.323128037374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13278 0.85886 0.98181 0.97334 1.14374 0.98377 1.16618 0.36767 0.30649 0.35776 1.13243 0.85925 0.95488 0.89119 1.05606 1.20035 1.15184 0.25773 0.41779 0.34544 1.13255 0.85913 0.97970 0.85143 1.22179 1.06012 1.08987 0.40555 0.36845 0.25580 1.17441 0.81387 0.75810 0.64562 0.87718 0.76523 0.92728 0.04099 0.13047 0.14763 1.17437 0.81395 0.75891 0.60431 0.89042 0.78069 0.91501 0.06961 0.08162 0.13865 1.17436 0.81397 0.75634 0.39393 0.89217 0.87276 0.83934 -0.15959 -0.10632 -0.00556 1.17463 0.81397 0.80765 0.22566 0.85543 0.77850 0.81160 0.06330 0.14464 0.05148 1.17435 0.81390 0.74731 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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 C C H H H H H H H H H H H H -0.272398 -0.266963 -0.224402 -0.280798 -0.227531 0.528617 0.273148 -0.614008 -0.380202 0.368221 0.383014 -0.424248 -0.415083 -0.406578 -0.242102 -0.239472 -0.503107 0.265620 0.267424 0.244183 0.259132 0.238615 0.239753 0.240140 0.230095 0.229786 0.237759 0.247532 0.243856 0.00000 -3.41142866e-01 -8.19018148e-01 9.51969821e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8671 -2.0817 2.4197 3.3076 -78.6666 -96.2627 -100.9411 -6.0556 9.3246 7.1604 13.2902 -4.3059 -8.9843 -6.0556 9.3246 7.1604 51.4878 22.0568 49.2802 -1.6088 -40.7676 81.3929 -14.8631 9.7401 19.8185 -24.8355 -5655.4838 -673.3625 -515.3766 -118.8074 205.6022 -10.0465 -44.5523 30.5548 -68.6635 -1189.7949 -1318.9260 -182.7695 -17.8102 37.7575 4.0756 0 -765.3478064 6.535E-9 1.973E-5 9.8809407,-3.2013184,-6.6796224,-4.5021569,6.9326435,5.3235848 C01 [X(C14H12O3)] 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-0.000003952 -0.000002853 0.000006102 -0.000000218 -0.000002792 0.000002604 -0.000001163 -0.000004908 0.000004158 0.000008485 216.1479999999999 AuxInfo=1/0/N:17,16,15,14,13,12,9,8,11,10,6,4,5,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.1/rA:29OOO1CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s3s5;s6;s6;s8;s10;s9s11;s10;s11;s13;s14s15;s2;s4;s5;s8;s9;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000287812 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:17,16,15,14,13,12,9,8,11,10,6,4,5,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.1/rA:29OOO1CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s3s5;s6;s6;s8;s10;s9s11;s10;s11;s13;s14s15;s2;s4;s5;s8;s9;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2410.inp" -scrdir="/scratch/" chk=000287812-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 000287812 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 12 12 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 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 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 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| 0.000092 0.000035 0.100273 0.024823 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.093806e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1064.9391595063 194 456 194 60 60 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 0 216.1479999999999 AuxInfo=1/0/N:17,16,15,14,13,12,9,8,11,10,6,4,5,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.1/rA:29OOO1CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s3s5;s6;s6;s8;s10;s9s11;s10;s11;s13;s14s15;s2;s4;s5;s8;s9;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.607900 0.000000 3.051599 2.337992 0.000000 1.512354 3.734629 3.020255 0.000000 1.506484 2.369336 2.457986 1.513451 0.000000 2.572123 4.850140 4.461220 1.490738 2.626760 0.000000 2.547072 1.395161 1.250969 2.593351 1.501782 3.916316 0.000000 3.814164 5.804472 5.187187 2.498706 3.777053 1.399801 4.841183 0.000000 2.990587 5.346836 5.418850 2.545053 3.169818 1.436538 4.646538 2.451702 0.000000 5.009824 7.006356 6.590884 3.826310 4.997601 2.467489 6.158308 1.432388 2.852004 0.000000 5.238975 7.356212 7.276192 4.351213 5.302806 2.860623 6.646857 2.482780 2.462620 1.449401 0.000000 4.367449 6.593874 6.740099 3.820144 4.513298 2.455264 5.968340 2.833372 1.392647 2.482423 1.435809 0.000000 6.287654 8.114089 7.551042 5.006093 6.230680 3.787056 7.250741 2.507924 4.286172 1.434425 2.484484 3.788571 0.000000 6.642104 8.698071 8.695756 5.784215 6.705297 4.293714 8.050320 3.787168 3.782232 2.484550 1.433353 2.512141 2.840337 0.000000 7.460867 9.311994 8.893508 6.258646 7.425005 4.928244 8.520562 3.779961 5.126374 2.460772 2.850736 4.286148 1.396861 2.453188 0.000000 7.614619 9.574435 9.406239 6.588563 7.631016 5.133835 8.875507 4.283819 4.922904 2.851715 2.460321 3.784267 2.453368 1.397338 1.431762 0.000000 4.869833 1.484724 2.751943 4.985045 3.746740 6.188283 2.436198 7.023614 6.796732 8.268958 8.731470 8.041429 9.276933 10.071587 10.512925 10.875666 0.000000 2.180902 4.022563 2.675175 1.098626 2.215814 2.216578 2.719891 2.707012 3.497359 4.134033 4.947685 4.661423 5.089790 6.353866 6.434902 6.978974 5.039964 0.000000 2.202685 2.473174 3.372131 2.263907 1.095416 2.859662 2.212075 4.070777 2.961954 5.079928 5.134292 4.198234 6.376569 6.459668 7.448892 7.485326 3.956756 3.155892 0.000000 4.136320 5.854454 4.906525 2.707517 4.030185 2.168365 4.802987 1.097865 3.450669 2.184481 3.473736 3.931210 2.734094 4.665269 4.124710 4.921375 6.912194 2.462901 4.529351 0.000000 2.624713 5.005471 5.300426 2.745696 2.928729 2.185754 4.421822 3.433373 1.095477 3.946688 3.459918 2.168405 5.380872 4.677011 6.198803 5.904443 6.481019 3.807089 2.567079 4.342110 0.000000 5.012648 7.188024 7.546121 4.705301 5.203597 3.451744 6.685751 3.929802 2.162286 3.472665 2.186413 1.096509 4.666594 2.739827 4.924637 4.130647 8.661455 5.622169 4.732637 5.027605 2.504426 0.000000 6.486484 8.146286 7.358572 5.111860 6.384621 4.132123 7.222324 2.737730 4.924906 2.187436 3.475499 4.666204 1.096708 3.937044 2.167970 3.450846 9.189097 4.963073 6.675540 2.504539 5.999961 5.621566 0.000000 7.083823 9.151461 9.332358 6.403049 7.185513 4.931655 8.592463 4.664810 4.127951 3.474895 2.185760 2.741246 3.936950 1.096616 3.451053 2.168875 10.567632 7.089142 6.814858 5.620529 4.841718 2.511095 5.033656 0.000000 8.423053 10.184649 9.678098 7.168432 8.363991 5.905512 9.381343 4.669991 6.197450 3.454870 3.946124 5.381602 2.165493 3.438849 1.095466 2.190037 11.323546 7.237397 8.432008 4.831375 7.276804 6.002372 2.500835 4.348063 0.000000 8.660978 10.602990 10.494136 7.669536 8.683171 6.205138 9.941952 5.379310 5.900838 3.947144 3.454511 4.674878 3.439000 2.166253 2.190288 1.095506 11.909466 8.073619 8.488399 5.998844 6.833715 4.838700 4.347597 2.502606 2.512095 0.000000 5.627638 2.060284 3.815498 5.767028 4.427508 6.847033 3.314490 7.710411 7.306583 8.869053 9.224427 8.484801 9.894083 10.509883 11.067005 11.349900 1.098451 5.946486 4.387142 7.680925 6.935199 9.016471 9.866997 10.936784 11.889708 12.348781 0.000000 4.959082 2.130304 2.759131 5.317698 4.114362 6.647453 2.738804 7.547152 7.260717 8.856221 9.323979 8.574731 9.895985 10.703261 11.168786 11.538352 1.102706 5.300710 4.465689 7.410740 6.861632 9.183706 9.788871 11.192682 11.992299 12.591199 1.816883 0.000000 5.260606 2.133399 2.712809 5.096150 4.089914 6.281658 2.715065 6.919930 7.074322 8.177590 8.800364 8.278124 9.050103 10.128830 10.314071 10.808161 1.102951 4.958342 4.430896 6.654209 6.920937 8.996857 8.844877 10.718463 11.047272 11.847088 1.817547 1.798384 0.000000 C14H12O3 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 0 216.1479999999999 AuxInfo=1/0/N:17,16,15,14,13,12,9,8,11,10,6,4,5,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.1/rA:29OOO1CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s3s5;s6;s6;s8;s10;s9s11;s10;s11;s13;s14s15;s2;s4;s5;s8;s9;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3695000 0.1797711 0.1726776 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= 8001 NPrTT= 41434 LenC2= 6888 LenP2D= 22765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.83D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -765.106939330524 -765.038423782730 0.068515547793 -765.234875657983 -0.196451875252 -765.263289675477 -0.028414017494 -765.343024965526 -0.079735290049 -765.347057328064 -0.004032362538 -765.347617550649 -0.000560222585 -765.347770340937 -0.000152790288 -765.347778299221 -0.000007958284 -765.347841500902 -0.000063201681 -765.347840776601 0.000000724300 -765.347841813121 -0.000001036520 -765.347841820392 -0.000000007271 -765.347841854301 -0.000000033909 -765.347841858274 -0.000000003973 -765.347841858386 -0.000000000112 -765.347841858396 -0.000000000010 -765.347841858422 -0.000000000026 -765.347841858 18 7.616718916993e+02 -3.915086420776e+03 1.323127527712e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614134. 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= 18915 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= 8.93D-15 1.11D-09 XBig12= 6.12D+02 1.32D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.93D-15 1.11D-09 XBig12= 1.28D+02 2.07D+00. 87 vectors produced by pass 2 Test12= 8.93D-15 1.11D-09 XBig12= 6.72D-01 1.16D-01. 87 vectors produced by pass 3 Test12= 8.93D-15 1.11D-09 XBig12= 2.35D-04 1.83D-03. 66 vectors produced by pass 4 Test12= 8.93D-15 1.11D-09 XBig12= 5.79D-08 2.63D-05. 7 vectors produced by pass 5 Test12= 8.93D-15 1.11D-09 XBig12= 5.26D-12 2.41D-07. 3 vectors produced by pass 6 Test12= 8.93D-15 1.11D-09 XBig12= 1.43D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 424 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.911 14.165 148.681 -12.152 11.203 93.746 464.893 43.887 331.552 -46.212 38.036 174.805 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1524.900S 2018-04-15T03:03:44.000+02:00 -18.82151 -18.79250 -18.77269 -10.04053 -9.97658 -9.97369 -9.95927 -9.92873 -9.92531 -9.92437 -9.91732 -9.91492 -9.91442 -9.91418 -9.91381 -9.91360 -9.91335 -1.02161 -0.98073 -0.94244 -0.80355 -0.75841 -0.71199 -0.69594 -0.69070 -0.66366 -0.63264 -0.60547 -0.57213 -0.54718 -0.54388 -0.51464 -0.48920 -0.47043 -0.46376 -0.44918 -0.43380 -0.42813 -0.41087 -0.40823 -0.39698 -0.38920 -0.37999 -0.37536 -0.37174 -0.36319 -0.36026 -0.34552 -0.33390 -0.31802 -0.31563 -0.30648 -0.29831 -0.28312 -0.26985 -0.26251 -0.24875 -0.23255 -0.22139 -0.20246 -0.08255 -0.07364 -0.05259 -0.01848 0.01782 0.03370 0.06096 0.07403 0.08598 0.09632 0.10008 0.10511 0.11148 0.11710 0.12351 0.12740 0.13428 0.14469 0.16167 0.16486 0.17088 0.17692 0.18138 0.20213 0.20829 0.21276 0.22008 0.23003 0.23332 0.23810 0.24456 0.25639 0.25730 0.26546 0.28437 0.29047 0.29394 0.30033 0.31007 0.31643 0.32043 0.32790 0.34164 0.34719 0.35284 0.35731 0.36001 0.36262 0.36638 0.37013 0.37978 0.38671 0.38986 0.39642 0.40205 0.41594 0.41960 0.42384 0.43220 0.43572 0.45580 0.46539 0.47852 0.49059 0.49792 0.51130 0.51644 0.54021 0.55272 0.56623 0.58338 0.61976 0.62866 0.63851 0.66055 0.66979 0.67431 0.69572 0.72125 0.74105 0.74970 0.75674 0.77356 0.78879 0.80641 0.82208 0.83596 0.84516 0.87874 0.90517 0.91874 0.94400 0.94960 0.96062 0.97906 0.98686 1.00553 1.02019 1.03557 1.03968 1.05398 1.07287 1.10499 1.12047 1.14152 1.16506 1.21324 1.21652 1.27766 1.30746 1.37281 1.38345 1.42831 1.46092 1.61481 1.65497 1.71291 22.25360 22.37774 22.45519 22.49516 22.52435 22.56261 22.57472 22.59989 22.64249 22.68103 22.68701 22.75020 22.75808 22.78493 41.47995 41.49029 41.53460 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 C C H H H H H H H H H H H H -0.272419 -0.266921 -0.224349 -0.280807 -0.227490 0.528632 0.273012 -0.613872 -0.380299 0.368085 0.382866 -0.424122 -0.414978 -0.406491 -0.242123 -0.239450 -0.503051 0.265638 0.267422 0.244151 0.259130 0.238583 0.239727 0.240113 0.230108 0.229785 0.237749 0.247527 0.243846 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 16 17 O O O C C C C C C C C C C C C C C -0.272419 -0.266921 -0.224349 -0.015169 0.039932 0.528632 0.273012 -0.369721 -0.121169 0.368085 0.382866 -0.185539 -0.175251 -0.166378 -0.012015 -0.009666 0.226071 0.00000 -3.32931601e-01 -2.51465626e-01 1.23267638e+00 2.69911364e+02 1.41649533e+01 1.48680974e+02 -1.21518072e+01 1.12025541e+01 9.37456003e+01 -0.0007 -0.0007 -0.0006 1.5505 3.8580 9.5751 26.3002 45.0727 56.0143 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 26.2298 45.0336 56.0087 76.6597 87.2561 145.3165 158.7889 179.9875 185.8063 243.7349 270.4696 296.2721 365.4736 374.4256 398.1946 420.2123 480.7930 510.5969 535.7168 553.8215 616.0244 648.6848 656.3111 692.1700 742.3248 755.4037 758.5561 765.5038 787.2673 812.8032 833.1814 861.6611 876.3281 887.2708 916.4988 947.6079 961.2852 968.2644 978.9424 993.7843 1023.4033 1060.0758 1091.2803 1113.5369 1122.7298 1140.8956 1149.6079 1159.9386 1171.3272 1176.7908 1211.6505 1238.9753 1271.7211 1275.7530 1300.2576 1353.2700 1389.7334 1414.3957 1423.7887 1429.0238 1439.2284 1452.4898 1462.2357 1472.2545 1516.8170 1583.3190 1607.7876 1642.0945 1645.1928 3007.0782 3100.2149 3109.8301 3116.0625 3121.0248 3125.3425 3126.9205 3136.3772 3143.5194 3153.1085 3155.0184 3162.7872 4.9454 4.7677 5.5631 2.5900 1.3420 4.7264 5.1067 4.3560 4.1068 5.6849 5.6213 5.0617 5.9225 4.1885 4.0174 4.1916 2.4914 6.8463 3.6975 6.4421 6.6192 4.3434 4.5157 5.1463 3.3002 5.8106 2.2242 2.6891 2.6751 6.7662 1.4051 2.6667 2.4145 3.5644 1.7680 4.1587 1.4606 4.1027 1.4007 1.3471 2.2682 1.3099 1.2358 1.2700 1.8924 3.0555 1.4842 1.2224 1.2698 1.4208 1.6650 1.8587 1.5594 1.7831 1.7746 1.8210 2.3302 5.0433 1.2274 4.0682 2.6575 1.0495 1.0516 2.8395 3.7026 7.3258 5.6125 6.9213 9.4717 1.0296 1.0901 1.1047 1.0914 1.0858 1.0887 1.0879 1.0903 1.0949 1.0967 1.1049 1.1004 0.0020 0.0057 0.0103 0.0090 0.0060 0.0588 0.0759 0.0831 0.0835 0.1990 0.2423 0.2618 0.4661 0.3460 0.3753 0.4361 0.3393 1.0516 0.6252 1.1642 1.4800 1.0768 1.1460 1.4527 1.0715 1.9536 0.7540 0.9285 0.9768 2.6337 0.5747 1.1666 1.0925 1.6533 0.8750 2.2002 0.7952 2.2663 0.7909 0.7838 1.3997 0.8673 0.8671 0.9278 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