Gaussian 09 GINC-KIMIK2077 CBGUSER 000072854 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.12719999999996 0 1 AuxInfo=1/0/N:5,6,10,11,12,7,8,13,3,9,4,14,1,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:28OO1CC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s9;s12;s1s2s13;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22756.inp" -scrdir="/scratch/" chk=000072854.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000072854 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 28 14 4 5 6 15 7 8 16 17 18 19 20 21 10 22 11 23 10 11 12 24 25 13 26 14 27 1.3535 0.981 1.2194 1.4914 1.5404 1.5404 1.0988 1.3948 1.3949 1.0953 1.0954 1.0957 1.0958 1.0954 1.0953 1.3948 1.0865 1.3948 1.0867 1.3949 1.395 1.4545 1.0862 1.0873 1.3516 1.0882 1.4765 1.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 4 4 5 5 6 3 3 7 3 3 3 16 16 17 3 3 3 19 19 20 4 4 10 4 4 11 10 10 11 7 7 9 8 8 9 9 9 13 12 12 14 1 1 2 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 28 5 6 15 6 15 15 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 10 22 22 11 23 23 11 12 12 9 24 24 9 25 25 13 26 26 14 27 27 2 13 13 111.9945 112.478 112.4853 108.8296 109.816 106.4352 106.4299 120.0093 119.9918 119.9989 111.9643 110.5055 110.7914 107.7142 107.835 107.8719 110.7964 110.5144 111.958 107.8697 107.8355 107.7079 119.9983 121.2049 118.7962 120.0051 120.947 119.0479 119.9937 120.0139 119.9925 120.0072 117.4131 122.5687 119.9968 118.9489 121.0542 125.3131 115.4283 119.2547 120.0851 122.9251 116.9772 124.8392 108.7042 126.4565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 5 5 6 6 15 15 4 4 4 6 6 6 15 15 15 4 4 4 5 5 5 15 15 15 3 3 8 8 3 3 7 7 4 4 22 22 4 4 23 23 11 11 12 12 10 10 12 12 10 10 11 11 9 9 26 26 12 12 27 27 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 2 13 7 8 7 8 7 8 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 10 22 10 22 11 23 11 23 9 24 9 24 9 25 9 25 7 24 7 24 8 25 8 25 13 26 13 26 14 27 14 27 1 2 1 2 -0.0262 -179.9621 62.3179 -117.6626 -62.3153 117.7043 -179.9976 0.022 -65.309 174.6176 55.1142 60.7796 -59.2938 -178.7972 175.5982 55.5248 -63.9787 -55.1391 -174.6488 65.2839 178.7764 59.2667 -60.8006 63.9544 -55.5553 -175.6226 -179.9663 -0.2457 0.0142 179.7347 179.9802 -0.0354 -0.0002 179.9842 -0.0246 178.8037 -179.7518 -0.9235 -0.0034 179.9058 -179.9881 -0.0789 0.021 -178.7447 -179.9743 1.26 -0.0071 -179.9143 179.9882 0.081 19.9999 -160.7299 -159.9953 19.2748 179.5314 0.8642 0.2869 -178.3803 -179.4298 0.6356 -0.6851 179.3803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5629 LenP2D= 18930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.35D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00237 0.00405 0.00880 0.01073 0.01631 0.01908 0.01965 0.02104 0.02142 0.02154 0.02156 0.02157 0.02157 0.02161 0.02257 0.02307 0.02715 0.03865 0.04797 0.05397 0.05400 0.05491 0.05492 0.05796 0.05913 0.13737 0.15787 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16011 0.16019 0.16130 0.16218 0.16833 0.18293 0.21651 0.22077 0.22136 0.22742 0.23179 0.24246 0.24991 0.25333 0.26279 0.28469 0.28675 0.32165 0.33829 0.34092 0.34158 0.34176 0.34198 0.34208 0.34359 0.34412 0.35084 0.35153 0.35203 0.35243 0.35372 0.35816 0.37938 0.42110 0.42772 0.44795 0.46447 0.46542 0.46931 0.50742 0.51439 0.55568 0.90896 RFO step: Lambda=-1.44875882D-07. 1 2 0.00064608 0.00000032 0.00000648 0.00000648 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 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 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 2.66747 1.88053 2.37784 2.88993 2.93453 2.93460 2.09500 2.69101 2.67880 2.08982 2.08937 2.08758 2.08758 2.08948 2.08979 2.65399 2.07191 2.66344 2.07241 2.69636 2.68993 2.76977 2.07035 2.07307 2.58916 2.07952 2.78006 2.06702 1.89351 1.94665 1.94596 1.87713 1.93386 1.87886 1.87784 2.11478 2.11121 2.05719 1.93903 1.92687 1.94246 1.88051 1.88231 1.89057 1.94226 1.92680 1.93959 1.89039 1.88222 1.88047 2.11759 2.08562 2.07998 2.11317 2.08215 2.08787 2.05614 2.15363 2.07341 2.10889 2.08246 2.09184 2.11338 2.09143 2.07837 2.22260 2.03217 2.02841 2.10174 2.15138 2.03007 2.11898 1.93427 2.22994 0.00048 -3.14102 1.07788 -2.06476 -1.09424 2.04631 3.13423 -0.00841 -1.09979 3.09815 0.99805 1.07910 -1.00613 -3.10624 3.12809 1.04285 -1.05726 -0.99203 -3.09173 1.10595 3.11187 1.01217 -1.07334 1.06226 -1.03744 -3.12295 3.14055 -0.00158 -0.00002 3.14103 -3.14047 0.00148 0.00011 -3.14113 -0.00026 3.14075 -3.14131 -0.00031 0.00009 3.14127 3.14132 -0.00069 0.00044 -3.14056 -3.14132 0.00087 -0.00036 -3.14154 3.14139 0.00021 0.00481 -3.13652 -3.13696 0.00490 -3.14101 0.00078 0.00032 -3.14108 3.14038 -0.00111 -0.00139 3.14031 -0.00019 0.00000 0.00019 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00004 0.00002 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00004 0.00003 -0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00021 0.00003 0.00001 0.00008 0.00005 0.00007 0.00005 0.00009 0.00009 0.00005 0.00007 0.00006 0.00005 0.00007 0.00005 0.00004 0.00005 0.00005 0.00006 0.00004 0.00004 0.00013 0.00005 0.00005 -0.00002 0.00006 0.00022 0.00005 0.00027 0.00000 -0.00002 -0.00004 -0.00003 0.00005 0.00004 0.00005 0.00005 -0.00010 -0.00007 -0.00003 0.00002 0.00004 0.00000 0.00004 0.00003 -0.00003 -0.00010 0.00005 0.00001 0.00004 0.00005 -0.00001 -0.00005 0.00006 -0.00004 -0.00002 -0.00002 0.00004 -0.00003 0.00001 0.00005 -0.00006 0.00000 0.00000 0.00001 -0.00007 0.00002 0.00005 -0.00004 0.00008 -0.00004 0.00004 -0.00001 -0.00015 -0.00023 0.00015 -0.00016 -0.00013 -0.00012 -0.00008 -0.00013 -0.00010 0.00013 0.00015 0.00010 0.00009 0.00011 0.00006 0.00015 0.00017 0.00012 0.00001 -0.00005 -0.00002 0.00005 -0.00002 0.00002 -0.00002 -0.00008 -0.00005 0.00005 -0.00002 0.00002 -0.00005 -0.00010 -0.00008 -0.00007 -0.00004 0.00001 -0.00002 0.00008 0.00005 0.00009 0.00003 0.00006 0.00001 0.00001 0.00003 -0.00011 -0.00009 -0.00006 0.00000 0.00006 0.00012 -0.00006 -0.00019 -0.00018 -0.00032 -0.00001 0.00000 0.00012 0.00013 -0.00009 0.00035 -0.00010 0.00034 -0.00030 -0.00004 0.00020 0.00001 -0.00006 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00005 -0.00005 -0.00006 -0.00006 -0.00002 -0.00008 0.00001 -0.00007 0.00000 0.00003 0.00001 0.00002 -0.00004 -0.00003 -0.00001 -0.00008 -0.00002 -0.00002 -0.00019 0.00000 -0.00011 -0.00008 -0.00001 0.00009 0.00012 0.00007 -0.00004 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00007 0.00004 0.00004 0.00003 0.00000 0.00000 0.00001 0.00004 -0.00007 0.00003 -0.00004 0.00002 0.00003 0.00003 0.00010 -0.00014 -0.00001 0.00002 -0.00001 -0.00010 0.00010 0.00000 -0.00007 0.00011 -0.00003 0.00011 0.00011 -0.00022 0.00022 -0.00001 -0.00023 -0.00032 -0.00014 -0.00022 -0.00018 -0.00027 0.00006 0.00007 0.00007 -0.00009 -0.00007 -0.00008 0.00011 0.00013 0.00012 -0.00015 -0.00019 -0.00017 -0.00006 -0.00010 -0.00008 -0.00024 -0.00027 -0.00026 -0.00012 -0.00003 -0.00003 0.00006 0.00018 0.00011 0.00010 0.00003 0.00008 0.00015 0.00000 0.00007 -0.00022 0.00000 -0.00015 0.00007 -0.00019 -0.00026 -0.00004 -0.00011 0.00026 0.00004 0.00011 -0.00011 -0.00105 -0.00126 -0.00089 -0.00111 -0.00028 -0.00016 -0.00006 0.00005 0.00031 0.00007 0.00021 -0.00004 -0.00051 -0.00001 0.00021 0.00009 -0.00001 0.00005 0.00003 0.00007 0.00008 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00006 -0.00003 0.00006 0.00008 0.00006 0.00015 0.00001 0.00002 -0.00003 -0.00002 0.00019 0.00003 0.00008 -0.00001 -0.00012 -0.00012 -0.00003 0.00013 0.00016 0.00012 0.00001 -0.00012 -0.00007 -0.00004 0.00000 0.00003 0.00002 0.00007 0.00000 -0.00003 -0.00017 0.00009 0.00005 0.00007 0.00005 -0.00001 -0.00004 0.00010 -0.00011 0.00001 -0.00006 0.00006 0.00000 0.00004 0.00016 -0.00020 -0.00001 0.00001 0.00000 -0.00017 0.00012 0.00005 -0.00011 0.00018 -0.00008 0.00019 0.00014 -0.00033 -0.00002 0.00015 -0.00039 -0.00045 -0.00026 -0.00031 -0.00031 -0.00036 0.00019 0.00023 0.00017 0.00001 0.00004 -0.00002 0.00026 0.00030 0.00024 -0.00014 -0.00024 -0.00019 -0.00002 -0.00012 -0.00007 -0.00026 -0.00035 -0.00031 -0.00006 -0.00004 -0.00001 0.00001 0.00008 0.00003 0.00003 -0.00002 0.00009 0.00014 0.00007 0.00012 -0.00013 0.00003 -0.00008 0.00008 -0.00018 -0.00023 -0.00015 -0.00020 0.00020 0.00004 0.00017 0.00001 -0.00111 -0.00146 -0.00107 -0.00142 -0.00029 -0.00016 0.00006 0.00019 0.00023 0.00041 0.00011 0.00029 2.66696 1.88052 2.37805 2.89003 2.93452 2.93464 2.09503 2.69108 2.67888 2.08985 2.08938 2.08758 2.08757 2.08949 2.08982 2.65395 2.07197 2.66341 2.07246 2.69644 2.68999 2.76992 2.07036 2.07309 2.58913 2.07950 2.78026 2.06705 1.89359 1.94665 1.94584 1.87701 1.93382 1.87899 1.87800 2.11490 2.11121 2.05707 1.93896 1.92683 1.94247 1.88054 1.88232 1.89063 1.94226 1.92676 1.93942 1.89049 1.88227 1.88054 2.11764 2.08560 2.07994 2.11327 2.08204 2.08788 2.05608 2.15369 2.07342 2.10893 2.08261 2.09164 2.11337 2.09145 2.07837 2.22243 2.03229 2.02846 2.10163 2.15156 2.02999 2.11917 1.93441 2.22960 0.00046 -3.14087 1.07749 -2.06521 -1.09450 2.04600 3.13392 -0.00878 -1.09960 3.09838 0.99822 1.07911 -1.00609 -3.10626 3.12835 1.04315 -1.05702 -0.99217 -3.09197 1.10576 3.11185 1.01205 -1.07341 1.06200 -1.03779 -3.12325 3.14049 -0.00162 -0.00003 3.14104 -3.14040 0.00151 0.00013 -3.14114 -0.00017 3.14088 -3.14124 -0.00019 -0.00003 3.14130 3.14124 -0.00061 0.00026 -3.14079 -3.14147 0.00067 -0.00016 -3.14150 3.14156 0.00022 0.00370 -3.13798 -3.13803 0.00348 -3.14129 0.00061 0.00038 -3.14089 3.14061 -0.00070 -0.00128 3.14060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000027 0.003628 0.000646 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.462178e-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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 28 14 4 5 6 15 7 8 16 17 18 19 20 21 10 22 11 23 10 11 12 24 25 13 26 14 27 1.4116 0.9951 1.2583 1.5293 1.5529 1.5529 1.1086 1.424 1.4176 1.1059 1.1056 1.1047 1.1047 1.1057 1.1059 1.4044 1.0964 1.4094 1.0967 1.4269 1.4235 1.4657 1.0956 1.097 1.3701 1.1004 1.4711 1.0938 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 4 4 4 5 5 6 3 3 7 3 3 3 16 16 17 3 3 3 19 19 20 4 4 10 4 4 11 10 10 11 7 7 9 8 8 9 9 9 13 12 12 14 1 1 2 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 28 5 6 15 6 15 15 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 10 22 22 11 23 23 11 12 12 9 24 24 9 25 25 13 26 26 14 27 27 2 13 13 108.49 111.535 111.4954 107.5516 110.8019 107.6507 107.5921 121.1682 120.9633 117.8685 111.098 110.4017 111.295 107.7453 107.8484 108.3215 111.2832 110.3973 111.1303 108.3114 107.8435 107.7432 121.3291 119.4971 119.1738 121.0755 119.2982 119.6263 117.8084 123.3937 118.7979 120.8307 119.3159 119.8534 121.0878 119.8303 119.0819 127.3456 116.4348 116.2196 120.4206 123.2651 116.3144 121.4084 110.8256 127.7659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 28 28 5 5 6 6 15 15 4 4 4 6 6 6 15 15 15 4 4 4 5 5 5 15 15 15 3 3 8 8 3 3 7 7 4 4 22 22 4 4 23 23 11 11 12 12 10 10 12 12 10 10 11 11 9 9 26 26 12 12 27 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 14 14 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 2 13 7 8 7 8 7 8 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 10 22 10 22 11 23 11 23 9 24 9 24 9 25 9 25 7 24 7 24 8 25 8 25 13 26 13 26 14 27 14 27 1 2 1 0.0275 -179.967 61.758 -118.302 -62.6953 117.2447 179.5781 -0.4819 -63.0135 177.5112 57.1841 61.8281 -57.6473 -177.9743 179.2261 59.7508 -60.5763 -56.8392 -177.143 63.3662 178.2968 57.9931 -61.4978 60.8629 -59.4409 -178.9317 179.9405 -0.0903 -0.0013 179.9679 -179.9359 0.0848 0.006 -179.9733 -0.0148 179.9515 -179.9841 -0.0178 0.0053 179.9814 179.9845 -0.0393 0.0254 -179.9406 -179.9841 0.0498 -0.0208 -179.9971 179.9883 0.012 0.2753 -179.7095 -179.7343 0.2808 -179.9664 0.0444 0.0185 -179.9707 179.9305 -0.0636 -0.0796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:5,6,10,11,12,7,8,13,3,9,4,14,1,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:28OO1CC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s9;s12;s1s2s13;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281349 0.000000 8.816694 8.619794 0.000000 7.382068 7.128502 1.491363 0.000000 9.454214 9.320859 1.540439 2.520676 0.000000 9.246008 9.326068 1.540434 2.520778 2.520863 0.000000 6.451809 6.557148 2.500096 1.394825 3.099102 3.099218 0.000000 7.183419 6.529945 2.499977 1.394944 3.577383 3.577787 2.415997 0.000000 4.792691 4.338946 4.281174 2.789811 5.073720 5.074318 2.416077 2.415989 0.000000 5.085708 5.196375 3.781770 2.415881 4.392865 4.393412 1.394818 2.789647 1.394927 0.000000 5.986695 5.162069 3.781757 2.416058 4.742552 4.743131 2.789844 1.394809 1.394980 2.416053 0.000000 3.564805 2.884817 5.735628 4.244265 6.482667 6.483244 3.746995 3.746770 1.454454 2.467988 2.467768 0.000000 2.300831 2.409713 6.609655 5.145146 7.301809 7.170939 4.348023 4.889868 2.492941 2.962590 3.712540 1.351557 0.000000 1.353497 1.219384 8.045802 6.567679 8.727914 8.629390 5.816430 6.181184 3.830498 4.427276 4.896682 2.451034 1.476523 0.000000 9.449236 9.025873 1.098774 2.118785 2.130266 2.130191 3.394494 2.548853 4.750915 4.534605 3.941710 6.178256 7.188207 8.572589 0.000000 9.137392 9.243318 2.198785 2.848374 1.095260 2.794115 2.907620 4.100058 5.117554 4.182197 5.084137 6.464344 7.108786 8.542694 3.064166 0.000000 10.527364 10.394488 2.180616 3.462494 1.095417 2.760273 4.123997 4.439294 6.120673 5.453664 5.695938 7.544355 8.374636 9.806837 2.436108 1.769078 0.000000 9.403774 9.077649 2.184464 2.753455 1.095732 3.482577 3.380399 3.511966 4.977679 4.474706 4.575105 6.317962 7.229025 8.589226 2.496311 1.770693 1.771236 0.000000 9.041142 9.087171 2.184553 2.753866 3.482650 1.095772 3.380923 3.512864 4.979045 4.475986 4.576381 6.319305 7.000481 8.416646 2.496154 3.807724 3.765041 4.334993 0.000000 10.338785 10.399211 2.180677 3.462603 2.760162 1.095353 4.123962 4.439786 6.121186 5.454011 5.696548 7.544863 8.259563 9.718322 2.436319 3.130876 2.546323 3.765030 1.771191 0.000000 8.912727 9.248411 2.198770 2.848254 2.794226 1.095349 2.907445 4.100210 5.117838 4.182452 5.084418 6.464594 6.968518 8.437602 3.064148 2.621204 3.131386 3.807642 1.770803 1.769027 0.000000 6.915605 7.303967 2.727793 2.167133 2.984810 2.988257 1.086530 3.408602 3.392428 2.141517 3.876195 4.608024 4.994683 6.454381 3.784511 2.443348 3.919804 3.469352 3.474788 3.922205 2.447447 0.000000 8.105518 7.263866 2.723133 2.164697 3.820781 3.820974 3.407085 1.086716 3.394313 3.876256 2.144381 4.610564 5.824362 7.037322 2.304796 4.570521 4.490324 3.694705 3.695133 4.490760 4.570541 4.318160 0.000000 4.524366 5.061133 4.625471 3.381952 5.065003 5.075484 2.126086 3.874873 2.180994 1.086150 3.416863 2.729025 2.714657 4.119728 5.478638 4.642241 6.114454 5.182919 5.200898 6.123059 4.653780 2.418340 4.961572 0.000000 6.167336 4.968754 4.642662 3.394231 5.623677 5.623627 3.877041 2.143817 2.166366 3.408438 1.087330 2.702940 4.018395 4.954484 4.602562 6.063687 6.521591 5.362302 5.362416 6.521728 6.063369 4.963458 2.448754 4.331658 0.000000 3.950815 2.581690 6.280147 4.812888 7.037532 7.153352 4.558501 4.036714 2.158416 3.395207 2.653913 1.088185 2.109108 2.643962 6.566205 7.142824 8.077135 6.751695 6.958147 8.179324 7.261132 5.497899 4.716409 3.767290 2.450098 0.000000 2.423062 3.322925 6.468942 5.082300 7.117510 6.852955 4.067986 5.109122 2.795332 2.746127 4.134759 2.143536 1.084086 2.192627 7.176582 6.788993 8.173275 7.173261 6.716031 7.941488 6.499425 4.514396 6.122092 2.175961 4.655544 3.093577 0.000000 0.981041 2.419238 9.761624 8.314189 10.398257 10.210623 7.414189 8.048818 5.668344 6.039343 6.803484 4.360736 3.184830 1.946533 10.366703 10.091748 11.475996 10.313158 9.985932 11.304443 9.890148 7.890505 8.936017 5.492087 6.883831 4.575540 3.402219 0.000000 2.2495925 0.2394645 0.2275990 -9.91364 -9.90974 -9.90851 -9.90838 -9.90759 -9.90609 -9.90553 -9.88428 -9.88420 -1.02985 -0.94439 -0.80376 -0.75434 -0.72193 -0.68954 -0.67450 -0.62077 -0.61627 -0.56640 -0.56633 -0.51725 -0.50936 -0.47277 -0.44106 -0.43056 -0.41333 -0.40665 -0.40285 -0.39333 -0.39068 -0.37789 -0.37680 -0.35859 -0.34662 -0.34142 -0.33479 -0.32222 -0.31515 -0.30305 -0.29139 -0.28698 -0.27743 -0.26558 -0.23726 -0.22815 -0.20969 -0.09156 -0.04392 -0.01626 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80540 -18.75174 -10.02607 -9.91888 -9.91711 -9.91364 -9.90974 -9.90851 -9.90838 -9.90759 -9.90609 -9.90553 -9.88428 -9.88420 -1.02985 -0.94439 -0.80376 -0.75434 -0.72193 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0.23985 0.51949 0.23598 0.51570 0.21928 0.51641 0.22779 0.47966 0.14336 2.7599 1.1367 -0.2409 2.9945 -77.0168 -79.7185 -86.5593 -8.8883 1.0229 1.9196 4.0814 1.3797 -5.4611 -8.8883 1.0229 1.9196 -52.5949 -15.5716 -0.2782 2.5992 51.0410 -10.7579 -15.7902 -3.1331 -0.0675 -0.5409 -4631.2901 -507.4807 -268.9353 -397.0442 46.5576 -12.4140 11.6992 -5.2484 -2.9338 -1013.6636 -942.5943 -141.3331 15.4832 -1.5170 -8.1770 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 0 176.12719999999996 AuxInfo=1/0/N:5,6,10,11,12,7,8,13,3,9,4,14,1,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:28OO1CC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s9;s12;s1s2s13;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329609 0.000000 9.122633 8.803928 0.000000 7.636727 7.276136 1.529286 0.000000 9.650272 9.510534 1.552885 2.548255 0.000000 9.649676 9.507001 1.552923 2.547688 2.556532 0.000000 6.683122 6.717089 2.573081 1.424024 3.154384 3.161688 0.000000 7.373312 6.594790 2.564931 1.417561 3.637330 3.628909 2.434035 0.000000 4.915099 4.405557 4.405421 2.876135 5.181683 5.179437 2.462185 2.466695 0.000000 5.289506 5.362912 3.868909 2.465770 4.460573 4.464738 1.404431 2.817400 1.426852 0.000000 6.134327 5.201172 3.865070 2.461409 4.817061 4.809686 2.811191 1.409432 1.423452 2.440729 0.000000 3.655921 2.941465 5.870161 4.340992 6.607469 6.604644 3.824337 3.790942 1.465699 2.546817 2.486880 0.000000 2.373469 2.452549 6.818342 5.309962 7.433866 7.432271 4.485371 5.000588 2.542036 3.083865 3.788866 1.370127 0.000000 1.411564 1.258299 8.232092 6.710673 8.861226 8.859114 5.949555 6.256691 3.866327 4.551171 4.939876 2.466321 1.471145 0.000000 9.725163 9.158206 1.108628 2.142503 2.164374 2.163632 3.455569 2.597787 4.856019 4.608263 4.005619 6.283416 7.370557 8.721772 0.000000 9.285698 9.411328 2.206982 2.840390 1.105884 2.831958 2.915269 4.120092 5.173129 4.198122 5.112664 6.546273 7.190539 8.638935 3.096970 0.000000 10.743326 10.595618 2.197944 3.505905 1.105647 2.787546 4.182988 4.529670 6.245081 5.526916 5.796985 7.683663 8.525412 9.956140 2.502025 1.786272 0.000000 9.535732 9.276098 2.208579 2.797035 1.104698 3.525798 3.452939 3.582251 5.103590 4.564180 4.664625 6.458341 7.328186 8.697686 2.520366 1.786677 1.791844 0.000000 9.529599 9.265563 2.208466 2.793478 3.525779 1.104701 3.460015 3.565709 5.095591 4.566418 4.648717 6.449129 7.320609 8.689268 2.521203 3.852381 3.801689 4.385172 0.000000 10.743625 10.592074 2.197966 3.505395 2.790268 1.105705 4.190003 4.521297 6.243059 5.531363 5.789541 7.681016 8.524489 9.954494 2.499071 3.166621 2.564215 3.802273 1.791781 0.000000 9.289865 9.412677 2.207414 2.843001 2.829765 1.105869 2.927223 4.115915 5.175435 4.207075 5.109750 6.548168 7.193667 8.641637 3.096668 2.656266 3.158557 3.852222 1.786613 1.786284 0.000000 7.180302 7.506151 2.778036 2.183454 3.020602 3.036201 1.096409 3.430940 3.448652 2.162349 3.907560 4.706063 5.154357 6.622791 3.833940 2.438173 3.947145 3.525207 3.543628 3.962065 2.460941 0.000000 8.299076 7.310882 2.763913 2.175699 3.869242 3.856632 3.430906 1.096671 3.454932 3.914057 2.171952 4.658271 5.940835 7.110498 2.330683 4.589331 4.578448 3.747860 3.725281 4.565060 4.581165 4.342104 0.000000 4.706689 5.244515 4.735646 3.450423 5.162650 5.170401 2.163209 3.912882 2.189181 1.095584 3.439593 2.792348 2.805382 4.240246 5.574356 4.693684 6.211073 5.303266 5.311036 6.219324 4.706723 2.475313 5.009551 0.000000 6.262373 4.932031 4.738488 3.451042 5.713515 5.703173 3.908209 2.174442 2.178920 3.436341 1.097023 2.682575 4.052353 4.943194 4.680713 6.107132 6.644669 5.464992 5.444150 6.633808 6.101389 5.004582 2.497257 4.350249 0.000000 3.993299 2.579501 6.407496 4.906187 7.220177 7.216004 4.651947 4.062102 2.189815 3.500063 2.654268 1.100433 2.102491 2.616393 6.652332 7.294520 8.270480 6.990015 6.978890 8.265949 7.295120 5.618254 4.733123 3.873775 2.377873 0.000000 2.481129 3.366902 6.741556 5.303954 7.241446 7.241212 4.239882 5.286907 2.870190 2.873611 4.267038 2.172044 1.093821 2.188010 7.435165 6.843543 8.322087 7.221263 7.215694 8.323068 6.847895 4.699192 6.315345 2.226430 4.755475 3.106473 0.000000 0.995133 2.386455 10.038892 8.537896 10.586280 10.585386 7.635041 8.187257 5.755682 6.234799 6.895440 4.410933 3.231122 1.968189 10.600100 10.248450 11.683043 10.437906 10.431324 11.682886 10.252378 8.161985 9.067378 5.691339 6.905874 4.556215 3.465050 0.000000 2.2510619 0.2280591 0.2169976 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5595 LenP2D= 18756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.57D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 163 163 163 163 163 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -614.995431595636 -615.023997308047 -0.028565712411 -615.206906831910 -0.182909523863 -614.496218087670 0.710688744240 -615.241107142720 -0.744889055050 -615.312751650217 -0.071644507497 -615.314071729279 -0.001320079062 -615.314165308804 -0.000093579525 -615.314199896675 -0.000034587871 -615.314202944651 -0.000003047977 -615.314229923506 -0.000026978855 -615.314229911386 0.000000012120 -615.314230101053 -0.000000189667 -615.314230146101 -0.000000045048 -615.314230162975 -0.000000016874 -615.314230163503 -0.000000000528 -615.314230163546 -0.000000000043 -615.314230163544 0.000000000002 -615.314230164 18 6.131294769197e+02 -3.046236711622e+03 1.011748849311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08583704e+00 4.47207515e-01 -9.47888088e-02 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 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 -0.015787901 0.034880048 -0.005831833 -0.029780739 -0.048266200 0.008179118 0.020605459 0.002939814 -0.000146455 0.014433719 -0.001395888 -0.001435427 -0.000558944 -0.002317586 0.002671292 -0.001009261 -0.001140326 -0.003276263 -0.010400512 0.009571070 0.001877356 -0.004579987 -0.009010369 -0.002153249 -0.023134783 0.001678598 0.000947339 0.014378682 0.017514894 0.001937803 0.005618862 -0.013263019 -0.000086889 0.006177659 -0.007914228 -0.000419399 -0.009625440 -0.000948830 0.001151574 0.048581894 0.018817552 -0.002721786 0.000659042 -0.006659598 -0.001264160 -0.002495920 0.006288638 0.001095808 0.006634731 0.000402184 -0.000565385 -0.001662256 -0.003228620 0.005230563 -0.002172384 -0.001129106 -0.005853909 0.006687290 0.000258875 0.000117366 -0.002529139 0.006124530 0.001481762 0.004672447 0.004515499 0.000942474 0.005707461 -0.003561471 -0.000991319 -0.007211784 0.001983074 0.001261030 -0.005452266 -0.004264881 -0.000387321 -0.007229201 -0.005803346 -0.000708595 0.001102789 0.005911685 -0.001418979 -0.011629518 -0.001982993 0.000367484 0.048581894 0.011294000 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -615.327200623443 -615.327211953623 -0.000011330180 -615.327211328535 0.000000625088 -615.327212086780 -0.000000758245 -615.327212094988 -0.000000008208 -615.327212102380 -0.000000007392 -615.327212103004 -0.000000000624 -615.327212103037 -0.000000000033 -615.327212103050 -0.000000000013 -615.327212103 9 6.122034927799e+02 -3.016779921729e+03 9.975392255535e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801265 -18.754432 -10.028701 -9.929876 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0.524894 0.536575 0.544994 0.560234 0.603821 0.617836 0.618280 0.633866 0.655204 0.671766 0.692447 0.729853 0.752651 0.762758 0.779536 0.784075 0.820309 0.826251 0.877418 0.906127 0.915778 0.928533 0.943777 0.968829 0.989381 1.003379 1.023603 1.032674 1.073136 1.077931 1.084185 1.101401 1.121076 1.137108 1.183338 1.194476 1.222714 1.224031 1.304095 1.328990 1.378448 1.427130 1.478674 1.565824 1.719243 22.279076 22.422628 22.496830 22.549225 22.568802 22.608915 22.615785 22.645583 22.675247 22.731643 22.738211 22.782023 41.461467 41.544404 29.116387 29.117503 15.957635 15.954432 15.954561 15.955489 15.953847 15.954689 15.958746 15.954018 15.954050 15.954433 15.956566 15.957756 2.504312 2.846925 1.479100 1.496613 1.509136 1.600211 1.618380 1.349672 1.677526 1.372553 1.636423 1.396246 1.558926 1.123464 1.413615 1.352981 1.385406 2.041834 1.240467 1.279872 1.526425 1.242536 1.017337 1.390489 0.987319 1.674923 1.013249 1.984824 1.294412 1.178380 1.396447 1.271147 1.449497 2.149013 1.136107 2.436325 1.369546 1.638814 1.369400 1.789867 1.881789 1.568198 1.114893 1.126097 1.632033 1.209408 1.116134 0.975041 1.379263 1.244997 1.081205 1.344567 1.921187 1.922781 0.991758 1.228362 1.016859 1.200686 1.079482 1.225004 1.296537 1.258813 1.243739 1.447013 1.283375 1.302952 1.368459 1.454616 1.862440 1.384493 1.440063 1.313245 1.455524 1.481389 1.646196 1.030493 1.632156 1.883912 1.882390 2.100040 1.576280 1.451831 1.963961 2.152894 1.688188 2.260088 2.161731 2.302411 1.806030 1.548237 2.382988 2.128959 2.642049 1.582650 1.544927 1.712962 2.500444 2.160984 2.596790 2.653457 2.443109 2.566892 3.153658 2.657667 2.014683 1.957155 2.471373 2.498735 2.602951 2.644119 2.393742 2.499403 2.751271 2.920592 2.965532 2.914841 2.979183 3.178145 2.861449 2.999844 2.916300 2.633728 2.993210 2.942585 2.763492 2.754850 2.560087 2.563281 2.859628 2.675623 2.747839 2.658215 2.575099 2.756851 2.760932 2.883804 2.825699 2.962951 4.851113 5.143889 57.410485 57.405809 57.408675 57.406014 57.405601 57.400768 57.397230 57.395470 57.379801 57.395844 57.400710 57.380936 105.854871 105.842156 6.122034927798D+02 PT1386.800S Wed Jun 7 12:10:57 2017 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 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 -0.411149 -0.232147 -0.248007 0.590906 -0.701713 -0.702191 -0.430373 -0.487918 0.490424 -0.404487 -0.402459 -0.267039 -0.343599 0.143148 0.213459 0.213514 0.217908 0.230068 0.230086 0.218062 0.213738 0.242630 0.245754 0.239049 0.244527 0.265028 0.255798 0.376982 0.00000 -9.92590 -9.91902 -9.91895 -9.91855 -9.91837 -9.91545 -9.91476 -9.89176 -9.89175 -1.00334 -0.92300 -0.79619 -0.75022 -0.72076 -0.68739 -0.67411 -0.62141 -0.61028 -0.56485 -0.56009 -0.51709 -0.50300 -0.47177 -0.44030 -0.42986 -0.41545 -0.40326 -0.39236 -0.38925 -0.38646 -0.38025 -0.37537 -0.35824 -0.34741 -0.34324 -0.33714 -0.32541 -0.31323 -0.30784 -0.29561 -0.29038 -0.27552 -0.26294 -0.23885 -0.22628 -0.21185 -0.10342 -0.04926 -0.02569 0.03334 0.04830 0.07829 0.08501 0.09559 0.10201 0.10422 0.10491 0.11833 0.12751 0.14061 0.14652 0.15899 0.16249 0.16414 0.16520 0.18036 0.18647 0.18685 0.20919 0.21123 0.21812 0.22551 0.24221 0.25362 0.25587 0.26848 0.27250 0.27941 0.28452 0.28783 0.30515 0.31465 0.31743 0.31965 0.32689 0.33597 0.34549 0.37278 0.37405 0.37534 0.38267 0.38360 0.39235 0.40037 0.40934 0.42733 0.42879 0.44446 0.44918 0.45176 0.45377 0.47802 0.48115 0.51518 0.52489 0.53657 0.54499 0.56023 0.60382 0.61784 0.61828 0.63387 0.65520 0.67177 0.69245 0.72985 0.75265 0.76276 0.77954 0.78408 0.82031 0.82625 0.87742 0.90613 0.91578 0.92853 0.94378 0.96883 0.98938 1.00338 1.02360 1.03267 1.07314 1.07793 1.08419 1.10140 1.12108 1.13711 1.18334 1.19448 1.22271 1.22403 1.30410 1.32899 1.37845 1.42713 1.47867 1.56582 1.71924 22.27908 22.42263 22.49683 22.54923 22.56880 22.60892 22.61579 22.64558 22.67525 22.73164 22.73821 22.78202 41.46147 41.54440 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80127 -18.75443 -10.02870 -9.92988 -9.92864 -9.92590 -9.91902 -9.91895 -9.91855 -9.91837 -9.91545 -9.91476 -9.89176 -9.89175 -1.00334 -0.92300 -0.79619 -0.75022 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6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13238 0.85936 0.95472 0.89421 1.01743 1.15470 1.26623 0.23609 0.39537 0.52394 1.13254 0.85918 0.97613 0.85228 1.25304 1.08613 1.03522 0.41024 0.26980 0.38405 1.17432 0.81409 0.72205 0.61302 0.85355 0.90992 0.85589 0.08602 0.16844 0.04053 1.17446 0.81394 0.76064 0.40519 0.91138 0.91307 0.73639 -0.15206 -0.30590 0.18997 1.17427 0.81433 0.72635 0.69211 0.91318 0.91172 0.87362 0.21196 0.21889 0.15352 1.17427 0.81433 0.72641 0.69177 0.91330 0.89831 0.88679 0.21237 0.19507 0.17686 1.17437 0.81397 0.74975 0.55982 0.92317 0.93063 0.76399 0.07681 0.16229 0.24644 1.17439 0.81401 0.74982 0.57295 0.92467 0.92500 0.76549 0.13663 0.15568 0.25038 1.17436 0.81396 0.75732 0.41733 0.90749 0.91705 0.78283 -0.12840 -0.33801 0.20366 1.17438 0.81396 0.75036 0.57962 0.93057 0.92722 0.75203 0.10800 0.12106 0.23622 1.17441 0.81399 0.75401 0.56307 0.92896 0.92785 0.74606 0.11183 0.12494 0.24393 1.17446 0.81390 0.76346 0.54835 0.92277 0.95773 0.70311 0.01966 0.13962 0.21698 1.17433 0.81408 0.75061 0.53607 0.88349 0.94917 0.79588 0.04750 0.11334 0.25400 1.17466 0.81393 0.80589 0.24162 0.90349 0.80220 0.73045 0.13321 0.06803 0.17591 0.51768 0.27094 0.51138 0.27718 0.51065 0.27353 0.51067 0.26007 0.51067 0.26014 0.51065 0.27353 0.51131 0.27701 0.51637 0.25058 0.51587 0.24677 0.51701 0.25412 0.51505 0.24967 0.51013 0.22822 0.51194 0.23939 0.47461 0.14926 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 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 -0.434439 -0.258597 -0.237840 0.552932 -0.689959 -0.689485 -0.401233 -0.469027 0.492406 -0.393412 -0.389053 -0.260037 -0.318473 0.150618 0.211379 0.211442 0.215823 0.229264 0.229189 0.215822 0.211674 0.233053 0.237354 0.228872 0.235280 0.261650 0.248672 0.376127 0.00000 1.42507578e+00 3.71750956e-01 4.63079157e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6222 0.9449 0.1177 3.7452 -79.3676 -80.6877 -87.1947 -7.2097 -1.0349 0.8867 3.0491 1.7289 -4.7780 -7.2097 -1.0349 0.8867 -27.6802 -16.4434 3.6233 10.4033 40.9830 6.8926 -13.3866 -3.9826 0.3984 3.2481 -4915.1843 -508.2091 -270.8154 -339.8358 -40.8884 -12.2740 -10.0300 1.7708 -22.1109 -1098.6854 -992.1794 -143.5710 -14.6069 1.9940 -8.8271 0 -615.3272121 7.094E-9 5.574E-5 2.2668971,1.2854279,-3.552325,-5.3602188,-0.7694589,0.6592548 C01 [X(C12H14O2)] 1.4250758 0.371751 0.0463079 @ 0.000110209 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-0.000005814 0.000002159 -0.000008860 -0.000001608 176.12719999999996 AuxInfo=1/0/N:5,6,10,11,12,7,8,13,3,9,4,14,1,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:28OO1CC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s9;s12;s1s2s13;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000072854 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:5,6,10,11,12,7,8,13,3,9,4,14,1,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:28OO1CC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s9;s12;s1s2s13;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23300.inp" -scrdir="/scratch/" chk=000072854-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000072854 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000372 0.000067 0.023205 0.006939 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.213379e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 791.7099951170 168 392 168 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:5,6,10,11,12,7,8,13,3,9,4,14,1,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:28OO1CC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s9;s12;s1s2s13;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329608 0.000000 9.122634 8.803928 0.000000 7.636728 7.276136 1.529286 0.000000 9.650272 9.510534 1.552885 2.548255 0.000000 9.649677 9.507002 1.552923 2.547688 2.556532 0.000000 6.683123 6.717090 2.573081 1.424024 3.154383 3.161688 0.000000 7.373312 6.594790 2.564931 1.417561 3.637330 3.628909 2.434035 0.000000 4.915099 4.405557 4.405421 2.876135 5.181682 5.179438 2.462186 2.466694 0.000000 5.289506 5.362913 3.868909 2.465770 4.460573 4.464737 1.404431 2.817400 1.426852 0.000000 6.134328 5.201172 3.865070 2.461409 4.817061 4.809686 2.811191 1.409432 1.423452 2.440729 0.000000 3.655921 2.941465 5.870162 4.340992 6.607469 6.604644 3.824337 3.790942 1.465699 2.546817 2.486880 0.000000 2.373470 2.452549 6.818342 5.309962 7.433866 7.432271 4.485372 5.000588 2.542036 3.083865 3.788866 1.370126 0.000000 1.411564 1.258298 8.232092 6.710673 8.861226 8.859114 5.949556 6.256691 3.866328 4.551172 4.939876 2.466321 1.471145 0.000000 9.725163 9.158206 1.108627 2.142503 2.164374 2.163631 3.455569 2.597787 4.856019 4.608263 4.005619 6.283416 7.370557 8.721772 0.000000 9.285698 9.411327 2.206982 2.840390 1.105883 2.831957 2.915269 4.120092 5.173128 4.198121 5.112664 6.546273 7.190539 8.638935 3.096970 0.000000 10.743326 10.595617 2.197944 3.505904 1.105647 2.787546 4.182987 4.529670 6.245081 5.526915 5.796985 7.683663 8.525412 9.956140 2.502026 1.786271 0.000000 9.535733 9.276098 2.208579 2.797035 1.104698 3.525798 3.452939 3.582251 5.103590 4.564180 4.664625 6.458342 7.328186 8.697687 2.520366 1.786677 1.791844 0.000000 9.529599 9.265563 2.208466 2.793478 3.525779 1.104701 3.460014 3.565708 5.095591 4.566418 4.648717 6.449129 7.320609 8.689267 2.521202 3.852381 3.801689 4.385172 0.000000 10.743626 10.592074 2.197966 3.505394 2.790267 1.105705 4.190002 4.521297 6.243059 5.531363 5.789541 7.681017 8.524489 9.954494 2.499071 3.166621 2.564215 3.802273 1.791781 0.000000 9.289865 9.412677 2.207415 2.843002 2.829765 1.105869 2.927223 4.115915 5.175435 4.207075 5.109750 6.548168 7.193667 8.641637 3.096668 2.656266 3.158557 3.852223 1.786613 1.786284 0.000000 7.180302 7.506151 2.778037 2.183454 3.020602 3.036201 1.096408 3.430940 3.448652 2.162348 3.907560 4.706062 5.154357 6.622791 3.833940 2.438173 3.947145 3.525208 3.543628 3.962065 2.460941 0.000000 8.299076 7.310882 2.763912 2.175699 3.869242 3.856631 3.430906 1.096671 3.454932 3.914057 2.171951 4.658271 5.940835 7.110497 2.330683 4.589331 4.578447 3.747861 3.725280 4.565060 4.581165 4.342103 0.000000 4.706689 5.244514 4.735646 3.450423 5.162649 5.170401 2.163209 3.912881 2.189181 1.095584 3.439593 2.792347 2.805382 4.240246 5.574356 4.693684 6.211072 5.303267 5.311036 6.219325 4.706723 2.475313 5.009551 0.000000 6.262373 4.932031 4.738487 3.451042 5.713514 5.703173 3.908209 2.174441 2.178919 3.436341 1.097022 2.682575 4.052353 4.943194 4.680713 6.107131 6.644669 5.464992 5.444149 6.633807 6.101388 5.004582 2.497257 4.350249 0.000000 3.993298 2.579501 6.407497 4.906188 7.220177 7.216004 4.651948 4.062102 2.189816 3.500064 2.654269 1.100434 2.102491 2.616393 6.652332 7.294520 8.270480 6.990016 6.978890 8.265949 7.295120 5.618254 4.733123 3.873775 2.377873 0.000000 2.481129 3.366902 6.741556 5.303954 7.241445 7.241212 4.239882 5.286907 2.870190 2.873611 4.267038 2.172044 1.093822 2.188011 7.435165 6.843543 8.322086 7.221263 7.215693 8.323067 6.847895 4.699191 6.315345 2.226430 4.755475 3.106474 0.000000 0.995133 2.386455 10.038893 8.537896 10.586280 10.585386 7.635042 8.187257 5.755682 6.234799 6.895440 4.410933 3.231122 1.968189 10.600100 10.248450 11.683043 10.437907 10.431324 11.682886 10.252378 8.161985 9.067378 5.691339 6.905874 4.556215 3.465051 0.000000 C12H14O2 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 0 176.12719999999996 AuxInfo=1/0/N:5,6,10,11,12,7,8,13,3,9,4,14,1,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1/rA:28OO1CC3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s9;s12;s1s2s13;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2510620 0.2280591 0.2169976 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5595 LenP2D= 18756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.57D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 163 163 163 163 163 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -615.025889057977 -615.125405743289 -0.099516685312 -615.181442661573 -0.056036918284 -614.658155443277 0.523287218296 -615.282724007607 -0.624568564330 -615.312845128492 -0.030121120885 -615.326567193386 -0.013722064893 -615.327102843798 -0.000535650412 -615.327138731920 -0.000035888122 -615.327152210738 -0.000013478818 -615.327219574433 -0.000067363694 -615.327219530740 0.000000043692 -615.327219706187 -0.000000175447 -615.327219749563 -0.000000043376 -615.327219762400 -0.000000012837 -615.327219762791 -0.000000000391 -615.327219762825 -0.000000000034 -615.327219762840 -0.000000000015 -615.327219762836 0.000000000005 -615.327219763 19 6.122034105206e+02 -3.016779782273e+03 9.975391568729e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191930. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.86D-15 1.15D-09 XBig12= 7.88D+02 2.53D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.86D-15 1.15D-09 XBig12= 1.72D+02 2.57D+00. 84 vectors produced by pass 2 Test12= 6.86D-15 1.15D-09 XBig12= 9.01D-01 1.40D-01. 84 vectors produced by pass 3 Test12= 6.86D-15 1.15D-09 XBig12= 5.95D-04 4.02D-03. 49 vectors produced by pass 4 Test12= 6.86D-15 1.15D-09 XBig12= 6.36D-08 2.51D-05. 10 vectors produced by pass 5 Test12= 6.86D-15 1.15D-09 XBig12= 4.31D-12 2.59D-07. 2 vectors produced by pass 6 Test12= 6.86D-15 1.15D-09 XBig12= 1.25D-15 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 397 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.599 7.853 129.377 -0.047 -0.100 74.646 479.211 29.586 284.358 -0.206 -0.439 108.779 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1147.100S Wed Jun 7 12:16:44 2017 -18.80127 -18.75444 -10.02870 -9.92988 -9.92865 -9.92590 -9.91903 -9.91895 -9.91855 -9.91837 -9.91545 -9.91476 -9.89175 -9.89174 -1.00334 -0.92300 -0.79619 -0.75022 -0.72076 -0.68739 -0.67411 -0.62141 -0.61028 -0.56485 -0.56010 -0.51709 -0.50300 -0.47178 -0.44030 -0.42986 -0.41545 -0.40326 -0.39236 -0.38925 -0.38647 -0.38025 -0.37536 -0.35824 -0.34741 -0.34324 -0.33714 -0.32541 -0.31323 -0.30784 -0.29561 -0.29038 -0.27552 -0.26294 -0.23885 -0.22629 -0.21185 -0.10342 -0.04927 -0.02569 0.03333 0.04830 0.07829 0.08500 0.09558 0.10202 0.10422 0.10491 0.11833 0.12751 0.14060 0.14651 0.15899 0.16248 0.16415 0.16521 0.18037 0.18646 0.18686 0.20919 0.21124 0.21812 0.22550 0.24220 0.25362 0.25588 0.26847 0.27250 0.27941 0.28452 0.28781 0.30514 0.31461 0.31743 0.31961 0.32689 0.33595 0.34548 0.37277 0.37402 0.37535 0.38266 0.38356 0.39235 0.40033 0.40931 0.42732 0.42878 0.44445 0.44917 0.45175 0.45375 0.47802 0.48114 0.51516 0.52490 0.53658 0.54499 0.56024 0.60382 0.61782 0.61827 0.63387 0.65520 0.67175 0.69244 0.72984 0.75264 0.76275 0.77953 0.78406 0.82030 0.82626 0.87742 0.90612 0.91577 0.92852 0.94378 0.96883 0.98938 1.00339 1.02361 1.03266 1.07315 1.07794 1.08419 1.10141 1.12108 1.13714 1.18334 1.19450 1.22271 1.22403 1.30407 1.32899 1.37842 1.42711 1.47866 1.56581 1.71925 22.27907 22.42263 22.49683 22.54923 22.56880 22.60892 22.61579 22.64558 22.67525 22.73164 22.73821 22.78202 41.46146 41.54440 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 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 -0.434439 -0.258592 -0.238005 0.552933 -0.689798 -0.689353 -0.401389 -0.469058 0.492433 -0.393453 -0.389030 -0.260101 -0.318518 0.150636 0.211395 0.211421 0.215799 0.229244 0.229178 0.215808 0.211661 0.233114 0.237403 0.228883 0.235292 0.261691 0.248711 0.376133 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C C C C C C C -0.058306 -0.258592 -0.026610 0.552933 -0.033335 -0.032705 -0.168275 -0.231655 0.492433 -0.164570 -0.153738 0.001590 -0.069807 0.150636 0.00000 1.42641661e+00 -3.68498064e-01 1.49457708e-03 2.69598705e+02 7.85269721e+00 1.29376554e+02 -4.66596653e-02 -9.99787098e-02 7.46461434e+01 -1.9599 0.0005 0.0007 0.0008 3.2077 5.6618 32.1694 41.4986 60.8252 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.1391 41.4660 60.8067 76.6934 123.3938 165.6074 172.6614 209.5355 227.3756 246.6425 261.8699 275.5345 341.4163 396.5018 416.3771 457.3007 508.0163 532.3302 539.7005 588.9719 597.5523 636.9326 688.0758 722.1226 756.7128 834.8810 842.9171 843.8310 889.1798 889.3279 917.6255 938.9993 955.2337 964.8835 978.5147 1009.8324 1013.4006 1044.7956 1056.8234 1110.0666 1113.8741 1156.4592 1193.2576 1217.1283 1228.9698 1237.5453 1291.9899 1302.5012 1305.2417 1335.1507 1346.5620 1378.3612 1390.3790 1397.7617 1420.8049 1465.9994 1468.0137 1479.7458 1483.9515 1507.8081 1568.4566 1612.7105 1632.2438 1648.9472 2976.3866 2978.8946 2982.6184 3069.8599 3076.7278 3079.3401 3083.4911 3098.5575 3117.8798 3124.0681 3140.5132 3150.8063 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