Gaussian 09 GINC-KIMIK2022 CBGUSER 000264271 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.11649999999997 0 1 AuxInfo=1/0/N:7,8,6,13,12,10,4,3,11,5,9,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.1,13.1/rA:27O1O1CCC3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s5;s2s10;s9;s11s12;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3656.inp" -scrdir="/scratch/" chk=000264271.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 000264271 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 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 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 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 (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 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 12 12 13 9 11 4 5 6 14 7 8 15 9 10 16 17 18 19 20 21 22 23 24 12 11 25 13 13 26 27 1.2104 1.2105 1.5574 1.5121 1.5323 1.1257 1.5338 1.5329 1.1177 1.513 1.3397 1.0955 1.097 1.0965 1.0961 1.0946 1.0967 1.0953 1.096 1.0961 1.4976 1.4877 1.094 1.5009 1.3328 1.0936 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 3 7 7 8 3 3 9 3 3 3 16 16 17 4 4 4 19 19 20 4 4 4 22 22 23 1 1 5 5 5 11 2 2 10 9 9 13 11 11 12 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 6 14 6 14 14 7 8 15 8 15 15 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 5 12 12 11 25 25 10 13 13 13 26 26 12 27 27 110.4647 112.1304 107.7348 109.7665 108.5511 108.079 110.5599 110.6027 108.4429 109.9741 108.6354 108.5643 115.7349 124.112 120.1531 112.2846 111.0043 111.3079 107.3551 107.5687 107.0695 111.1598 111.9435 111.724 107.0169 107.0724 107.6588 111.8202 111.7728 111.0665 107.5739 107.1949 107.161 122.3247 121.0118 116.6634 123.1989 122.2477 114.5533 122.4289 121.3134 116.2576 122.1287 114.6777 123.1931 121.5611 115.0516 123.3873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 5 5 5 6 6 6 14 14 14 4 4 6 6 14 14 4 4 4 5 5 5 14 14 14 3 3 3 8 8 8 15 15 15 3 3 3 7 7 7 15 15 15 3 3 10 10 3 3 9 9 1 1 5 5 5 5 25 25 2 2 10 10 9 9 26 26 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 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 7 8 15 7 8 15 7 8 15 9 10 9 10 9 10 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 12 1 12 11 25 11 25 13 26 13 26 2 13 2 13 12 27 12 27 11 27 11 27 53.1811 175.2381 -65.8211 175.9629 -61.9801 56.9607 -65.2352 56.8218 175.7626 -112.4638 67.4586 123.3852 -56.6924 5.4529 -174.6247 -54.5772 65.5991 -175.2407 68.5988 -171.2249 -52.0648 -173.176 -52.9996 66.1605 174.6937 -65.6852 55.1496 52.2682 171.8894 -67.2758 -66.4208 53.2003 174.0351 61.1895 -59.4838 -179.1097 -176.4105 62.9163 -56.7096 -57.6777 -178.351 62.0231 -1.7526 178.3625 178.3218 -1.5632 -179.9433 0.0891 -0.0241 -179.9918 -178.2034 1.5631 1.6832 -178.5503 -178.613 1.5124 1.3569 -178.5177 178.7254 -1.2138 -1.3986 178.6623 -0.1917 179.7423 -179.9381 -0.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 151 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5381 LenP2D= 18685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.62D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00278 0.00333 0.00337 0.00395 0.00623 0.00734 0.01108 0.01301 0.01697 0.01948 0.02090 0.02184 0.03537 0.03789 0.03932 0.04121 0.04716 0.04938 0.05214 0.05366 0.05408 0.05448 0.05540 0.05574 0.05603 0.06039 0.14727 0.15472 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16009 0.16022 0.16036 0.16655 0.17117 0.17666 0.20077 0.21794 0.22347 0.23686 0.24925 0.24999 0.25012 0.26712 0.28526 0.29199 0.29702 0.29812 0.30746 0.31368 0.31429 0.31781 0.31913 0.32906 0.34037 0.34059 0.34069 0.34108 0.34120 0.34130 0.34180 0.34343 0.34367 0.34391 0.34443 0.34523 0.54170 0.56844 0.68052 0.99758 RFO step: Lambda=-5.72270272D-07. 1 2 0.00126563 0.00000098 0.00000079 0.00000049 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.40644 2.41013 2.97237 2.87841 2.93347 2.09341 2.92602 2.92263 2.10104 2.84855 2.59672 2.09071 2.08433 2.08747 2.08874 2.08847 2.09070 2.08590 2.09221 2.08945 2.81433 2.79836 2.07204 2.81666 2.57975 2.07076 2.07071 1.93201 1.96620 1.86835 1.93011 1.86680 1.89624 1.94135 1.94637 1.87308 1.91890 1.89193 1.89014 2.06190 2.15249 2.06880 1.94786 1.93349 1.93536 1.88267 1.88331 1.87857 1.92978 1.95586 1.93134 1.87843 1.88457 1.88129 1.96225 1.93314 1.92287 1.88775 1.87680 1.87812 2.11749 2.09509 2.07061 2.14588 2.12251 2.01480 2.11992 2.10661 2.05665 2.12021 2.02154 2.14142 2.10420 2.03368 2.14530 0.99662 -3.13752 -1.07012 -3.11534 -0.96629 1.10111 -1.03201 1.11704 -3.09874 -1.90826 1.23402 2.18326 -0.95766 0.12133 -3.01958 -0.95110 1.14707 -3.05136 1.22117 -2.96384 -0.87908 -3.01816 -0.91999 1.16477 3.12395 -1.06361 1.03672 0.95925 3.05487 -1.12799 -1.10388 0.99174 3.09207 1.10844 -1.00577 -3.08169 -3.01296 1.15601 -0.91991 -0.94873 -3.06294 1.14432 -0.00457 3.13532 3.13637 -0.00692 -3.13635 0.00652 0.00593 -3.13439 -3.13757 0.00097 0.00571 -3.13894 3.13977 -0.00341 -0.00302 3.13698 -3.14127 -0.00083 0.00189 -3.14084 -0.00325 3.13957 -3.14157 0.00124 0.00015 0.00016 0.00002 0.00004 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00011 0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00009 0.00005 -0.00007 0.00007 -0.00004 -0.00003 -0.00006 -0.00005 0.00006 0.00009 -0.00007 -0.00005 -0.00007 0.00006 -0.00008 0.00004 0.00006 0.00008 -0.00006 -0.00004 0.00007 0.00005 0.00004 0.00002 0.00040 0.00040 -0.00021 0.00012 0.00007 0.00007 0.00020 0.00003 0.00002 -0.00012 0.00014 -0.00004 -0.00004 -0.00002 -0.00004 -0.00005 -0.00005 -0.00002 -0.00002 0.00000 -0.00028 -0.00023 -0.00003 -0.00023 0.00013 -0.00003 -0.00004 -0.00009 -0.00002 0.00002 -0.00004 0.00011 0.00002 -0.00007 -0.00002 0.00002 0.00006 0.00001 0.00000 0.00009 0.00005 -0.00014 -0.00004 -0.00009 -0.00009 0.00004 0.00006 0.00014 -0.00002 -0.00007 0.00000 0.00006 0.00010 -0.00007 -0.00003 0.00000 -0.00016 0.00002 0.00011 0.00006 -0.00010 -0.00007 0.00017 -0.00002 -0.00010 0.00012 -0.00009 -0.00005 0.00013 -0.00006 0.00018 -0.00012 -0.00007 0.00020 -0.00013 0.00056 0.00057 0.00058 0.00043 0.00044 0.00045 0.00046 0.00047 0.00048 -0.00020 -0.00067 -0.00009 -0.00056 -0.00016 -0.00063 -0.00032 -0.00036 -0.00031 -0.00048 -0.00052 -0.00046 -0.00035 -0.00039 -0.00034 -0.00029 -0.00027 -0.00041 -0.00027 -0.00024 -0.00038 -0.00030 -0.00028 -0.00042 -0.00057 -0.00058 -0.00056 -0.00063 -0.00064 -0.00062 -0.00059 -0.00060 -0.00058 -0.00222 0.00101 -0.00177 0.00145 -0.00067 -0.00041 -0.00114 -0.00087 0.00172 0.00226 -0.00146 -0.00093 -0.00206 0.00075 -0.00231 0.00050 0.00209 0.00251 -0.00070 -0.00027 0.00110 0.00064 0.00052 0.00007 -0.00020 -0.00020 0.00035 -0.00006 -0.00004 -0.00005 -0.00020 -0.00003 -0.00001 0.00008 0.00002 0.00010 0.00003 0.00006 0.00009 0.00006 0.00011 0.00002 0.00009 0.00006 0.00021 0.00018 0.00003 0.00015 -0.00001 0.00004 0.00004 0.00000 0.00007 -0.00003 -0.00006 -0.00003 0.00004 0.00012 0.00013 -0.00001 -0.00025 0.00003 -0.00002 0.00000 -0.00005 0.00005 -0.00002 0.00010 0.00002 0.00004 -0.00004 -0.00011 -0.00001 0.00001 -0.00003 -0.00002 -0.00007 0.00012 0.00007 -0.00006 0.00005 0.00005 -0.00011 -0.00002 0.00008 0.00002 -0.00010 0.00005 0.00005 -0.00010 0.00007 0.00004 -0.00011 0.00005 -0.00016 0.00011 0.00005 -0.00016 0.00011 0.00112 0.00098 0.00102 0.00110 0.00096 0.00100 0.00117 0.00103 0.00107 0.00129 0.00095 0.00124 0.00090 0.00124 0.00090 0.00074 0.00084 0.00078 0.00075 0.00085 0.00079 0.00070 0.00080 0.00075 0.00015 0.00013 0.00026 0.00008 0.00005 0.00019 0.00023 0.00020 0.00034 0.00128 0.00120 0.00123 0.00135 0.00127 0.00130 0.00123 0.00116 0.00118 -0.00082 -0.00039 -0.00050 -0.00007 0.00031 0.00029 -0.00003 -0.00005 0.00046 0.00052 0.00004 0.00010 -0.00028 0.00015 -0.00026 0.00018 0.00025 0.00023 -0.00018 -0.00020 0.00008 0.00011 0.00003 0.00005 0.00019 0.00020 0.00014 0.00006 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00016 0.00006 -0.00001 0.00004 0.00005 0.00002 0.00006 0.00000 0.00007 0.00006 -0.00007 -0.00006 0.00000 -0.00008 0.00012 0.00001 0.00000 -0.00009 0.00006 -0.00001 -0.00010 0.00009 0.00006 0.00005 0.00011 0.00001 -0.00019 0.00004 -0.00002 0.00009 -0.00001 -0.00008 -0.00007 0.00001 -0.00007 0.00008 0.00003 0.00003 -0.00003 -0.00006 -0.00003 0.00004 0.00003 0.00005 0.00004 -0.00006 -0.00010 0.00008 0.00000 0.00004 -0.00002 -0.00005 0.00007 0.00003 -0.00005 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00001 0.00168 0.00155 0.00160 0.00153 0.00140 0.00145 0.00163 0.00150 0.00155 0.00109 0.00028 0.00115 0.00034 0.00108 0.00027 0.00042 0.00047 0.00047 0.00027 0.00033 0.00033 0.00035 0.00041 0.00041 -0.00014 -0.00015 -0.00015 -0.00019 -0.00019 -0.00019 -0.00008 -0.00008 -0.00008 0.00071 0.00062 0.00067 0.00072 0.00063 0.00068 0.00064 0.00056 0.00061 -0.00304 0.00061 -0.00227 0.00138 -0.00036 -0.00012 -0.00117 -0.00093 0.00218 0.00278 -0.00142 -0.00083 -0.00234 0.00090 -0.00257 0.00068 0.00234 0.00274 -0.00088 -0.00048 0.00118 0.00075 0.00055 0.00012 2.40663 2.41033 2.97250 2.87846 2.93349 2.09342 2.92602 2.92264 2.10105 2.84851 2.59688 2.09077 2.08432 2.08751 2.08879 2.08849 2.09076 2.08590 2.09228 2.08951 2.81426 2.79831 2.07205 2.81658 2.57987 2.07077 2.07071 1.93192 1.96626 1.86834 1.93001 1.86688 1.89630 1.94140 1.94649 1.87309 1.91871 1.89197 1.89012 2.06200 2.15248 2.06871 1.94780 1.93350 1.93529 1.88274 1.88333 1.87860 1.92975 1.95580 1.93130 1.87847 1.88460 1.88134 1.96229 1.93308 1.92277 1.88783 1.87680 1.87816 2.11747 2.09504 2.07068 2.14591 2.12246 2.01482 2.11990 2.10660 2.05668 2.12020 2.02157 2.14141 2.10418 2.03372 2.14529 0.99830 -3.13597 -1.06852 -3.11381 -0.96489 1.10256 -1.03038 1.11854 -3.09719 -1.90716 1.23430 2.18441 -0.95731 0.12242 -3.01930 -0.95069 1.14755 -3.05088 1.22144 -2.96351 -0.87875 -3.01781 -0.91958 1.16518 3.12381 -1.06376 1.03657 0.95906 3.05467 -1.12818 -1.10396 0.99166 3.09199 1.10915 -1.00515 -3.08102 -3.01224 1.15664 -0.91923 -0.94809 -3.06239 1.14493 -0.00761 3.13593 3.13410 -0.00554 -3.13670 0.00640 0.00476 -3.13532 -3.13538 0.00375 0.00428 -3.13977 3.13743 -0.00251 -0.00559 3.13766 -3.13893 0.00192 0.00101 -3.14132 -0.00206 3.14032 -3.14102 0.00136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000035 0.005586 0.001266 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.262358e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 12 12 13 9 11 4 5 6 14 7 8 15 9 10 16 17 18 19 20 21 22 23 24 12 11 25 13 13 26 27 1.2734 1.2754 1.5729 1.5232 1.5523 1.1078 1.5484 1.5466 1.1118 1.5074 1.3741 1.1064 1.103 1.1046 1.1053 1.1052 1.1063 1.1038 1.1071 1.1057 1.4893 1.4808 1.0965 1.4905 1.3651 1.0958 1.0958 -DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-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 4 4 4 5 5 6 3 3 3 7 7 8 3 3 9 3 3 3 16 16 17 4 4 4 19 19 20 4 4 4 22 22 23 1 1 5 5 5 11 2 2 10 9 9 13 11 11 12 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 6 14 6 14 14 7 8 15 8 15 15 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 5 12 12 11 25 25 10 13 13 13 26 26 12 27 27 110.6961 112.6552 107.0486 110.587 106.9595 108.6467 111.2309 111.519 107.3196 109.9451 108.3996 108.2969 118.1384 123.3283 118.5332 111.6044 110.781 110.8877 107.8688 107.9055 107.6343 110.5682 112.0627 110.6574 107.6262 107.9778 107.7901 112.4287 110.7605 110.1725 108.1602 107.5325 107.6081 121.3231 120.0397 118.6371 122.9498 121.6106 115.4396 121.4622 120.7001 117.8376 121.4793 115.8259 122.6946 120.5617 116.5215 122.9168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D65 5 5 5 6 6 6 14 14 14 4 4 6 6 14 14 4 4 4 5 5 5 14 14 14 3 3 3 8 8 8 15 15 15 3 3 3 7 7 7 15 15 15 3 3 10 10 3 3 9 9 1 1 5 5 5 5 25 25 2 2 10 10 9 9 26 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 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 7 8 15 7 8 15 7 8 15 9 10 9 10 9 10 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 12 1 12 11 25 11 25 13 26 13 26 2 13 2 13 12 27 12 27 11 27 11 57.102 -179.7668 -61.3132 -178.4956 -55.3645 63.0892 -59.1298 64.0014 -177.5449 -109.3351 70.704 125.0913 -54.8697 6.9519 -173.009 -54.4942 65.7223 -174.8299 69.9682 -169.8153 -50.3676 -172.9279 -52.7114 66.7364 178.9893 -60.9404 59.3995 54.9607 175.031 -64.6291 -63.2476 56.8227 177.1626 63.5089 -57.6265 -176.5681 -172.6301 66.2346 -52.707 -54.3583 -175.4937 65.5647 -0.2619 179.6406 179.701 -0.3965 -179.6993 0.3735 0.3399 -179.5873 -179.7692 0.0557 0.327 -179.8481 179.8956 -0.1954 -0.1731 179.736 -179.9817 -0.0473 0.1085 -179.9571 -0.1861 179.8839 -179.9988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 164.11649999999997 AuxInfo=1/0/N:7,8,6,13,12,10,4,3,11,5,9,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.1,13.1/rA:27O1O1CCC3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s5;s2s10;s9;s11s12;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.334928 0.000000 2.837312 4.888622 0.000000 3.858748 5.371359 1.557355 0.000000 2.390056 3.581825 1.512094 2.521597 0.000000 3.962332 5.238963 1.532261 2.563411 2.490254 0.000000 3.673902 5.535009 2.540829 1.533844 2.918891 3.910262 0.000000 4.804212 6.843566 2.540700 1.532882 3.874265 3.051246 2.511716 0.000000 1.210359 4.125181 2.561673 3.587372 1.512955 3.649762 3.487370 4.820190 0.000000 3.575324 2.368523 2.520562 3.162693 1.339671 3.047989 3.592485 4.603247 2.473861 0.000000 4.124912 1.210453 3.904833 4.532133 2.488097 4.445997 4.643953 6.022363 2.914934 1.487722 0.000000 2.361264 3.564164 3.919881 4.819425 2.562302 4.879183 4.532286 6.177214 1.497600 2.863795 2.474572 0.000000 3.563682 2.367810 4.401891 5.175569 2.894233 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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 H 1S 2S 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 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 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 H 1S|2S|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 1.13247 0.85916 0.97832 0.83962 1.27128 1.16502 0.95922 0.36073 0.23435 0.33616 1.13247 0.85917 0.97870 0.83883 1.26668 1.17167 0.95490 0.35318 0.26434 0.33836 1.17428 0.81404 0.71914 0.62146 0.84746 0.92676 0.86445 0.01964 0.18609 0.01870 1.17436 0.81416 0.72767 0.54123 0.86098 0.89004 0.85326 0.02463 0.12079 0.01504 1.17447 0.81371 0.76123 0.43435 0.92472 0.91535 0.72715 -0.12835 -0.29169 0.21493 1.17422 0.81427 0.72525 0.70582 0.93161 0.91275 0.87890 0.24427 0.20768 0.15934 1.17422 0.81427 0.72465 0.69884 0.92451 0.91796 0.88217 0.22819 0.21400 0.15512 1.17422 0.81427 0.72546 0.69483 0.87180 0.92427 0.92645 0.13864 0.23788 0.23412 1.17452 0.81372 0.79172 0.38221 0.90996 0.89483 0.70709 0.08369 0.11842 0.15558 1.17436 0.81385 0.75052 0.59008 0.90158 0.96277 0.76592 0.15990 0.19331 0.21349 1.17452 0.81384 0.79377 0.33762 0.91549 0.88908 0.71364 0.06031 0.02730 0.15385 1.17443 0.81392 0.76150 0.53915 0.89775 0.96664 0.74399 0.04672 0.08921 0.21933 1.17445 0.81392 0.76273 0.55937 0.94787 0.91777 0.73608 0.15319 0.00456 0.21337 0.50395 0.24219 0.51458 0.28776 0.51556 0.27245 0.51486 0.25339 0.51369 0.25552 0.51490 0.26504 0.51663 0.25911 0.51288 0.26032 0.51692 0.25763 0.51377 0.26695 0.51428 0.26414 0.51171 0.21741 0.51032 0.22924 0.51049 0.22675 -1.1799 0.2461 0.0879 1.2085 -76.7584 -88.1757 -77.0100 11.1683 1.4652 0.9917 3.8896 -7.5276 3.6380 11.1683 1.4652 0.9917 33.8643 -0.1442 -2.4519 -0.3588 34.6478 5.3691 11.4662 1.4701 1.0151 2.6416 -2221.8072 -803.5978 -504.4258 77.7078 12.9174 44.7388 -19.7673 -10.5914 -37.1726 -535.8751 -446.0804 -201.6921 -5.9295 0.7293 -6.4123 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 0 164.11649999999997 AuxInfo=1/0/N:7,8,6,13,12,10,4,3,11,5,9,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.1,13.1/rA:27O1O1CCC3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s5;s2s10;s9;s11s12;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.449338 0.000000 2.899009 4.957562 0.000000 3.875600 5.458466 1.572908 0.000000 2.426861 3.660135 1.523188 2.547071 0.000000 4.072852 5.303696 1.552324 2.600909 2.528370 0.000000 3.637850 5.753166 2.575932 1.548383 3.003105 3.966155 0.000000 4.916094 6.900782 2.578880 1.546592 3.921114 3.045787 2.534404 0.000000 1.273432 4.176128 2.599605 3.607060 1.507386 3.718531 3.527983 4.912367 0.000000 3.640359 2.406442 2.551139 3.224696 1.374124 3.079756 3.760291 4.646693 2.477752 0.000000 4.173987 1.275387 3.927557 4.577526 2.508902 4.477800 4.803921 6.060253 2.900743 1.480830 0.000000 2.395488 3.633776 3.957825 4.854157 2.577203 4.939719 4.622003 6.268109 1.489281 2.879262 2.480822 0.000000 3.633321 2.406101 4.450091 5.232125 2.928892 5.234130 5.141322 6.731101 2.490963 2.544773 1.490515 1.365145 0.000000 2.356345 5.774463 1.107785 2.173232 2.128775 2.176360 2.771265 2.816395 2.575411 3.409233 4.634477 4.059115 4.849613 0.000000 4.605147 4.925209 2.179775 1.111820 2.769358 2.839286 2.172649 2.169736 4.055625 2.940714 4.260997 5.094445 5.180258 3.075962 0.000000 4.871545 4.915024 2.213239 2.830671 2.883208 1.106356 4.283491 3.326964 4.284473 2.939535 4.321258 5.329164 5.349880 3.107536 2.623178 0.000000 4.666218 6.390823 2.200280 2.905088 3.483951 1.102982 4.310170 2.755962 4.553799 4.147604 5.566737 5.877785 6.280897 2.476644 3.294335 1.785905 0.000000 4.002963 5.263755 2.202884 3.559336 2.716646 1.104643 4.773026 4.086879 3.650203 3.232742 4.428077 4.741514 5.049259 2.569596 3.814338 1.787663 1.781856 0.000000 4.701227 6.412477 3.540634 2.195847 4.021498 4.786936 1.105313 2.744014 4.592414 4.597239 5.593277 5.587903 6.008319 3.778762 2.536599 4.967388 5.018243 5.692281 0.000000 3.381497 4.968706 2.855955 2.214597 2.679963 4.309090 1.105171 3.512140 3.023282 3.248922 4.028536 3.843650 4.262121 3.163671 2.517159 4.546984 4.882638 4.972724 1.784072 0.000000 3.220499 6.460528 2.822668 2.197761 3.353742 4.262105 1.106349 2.824526 3.504975 4.386306 5.388017 4.696055 5.476913 2.561605 3.099775 4.818636 4.476164 4.957918 1.789021 1.786773 0.000000 5.536623 7.062967 2.885432 2.216531 4.282798 2.750965 3.512088 1.103811 5.440953 4.853364 6.322157 6.786427 7.143620 3.263783 2.503515 2.859527 2.237407 3.802653 3.742917 4.385881 3.865747 0.000000 4.673483 7.545716 2.814411 2.198095 4.227908 3.352333 2.839535 1.107148 4.953166 5.196977 6.581975 6.393101 7.057030 2.601629 3.098434 3.926719 2.887500 4.242595 3.157032 3.869344 2.681429 1.790520 0.000000 5.709933 7.447109 3.538993 2.189500 4.729252 4.081438 2.719817 1.105689 5.692425 5.336739 6.685353 6.974557 7.384381 3.798425 2.543519 4.205126 3.806197 5.148875 2.462876 3.734873 3.103001 1.782209 1.785765 0.000000 4.573006 2.619329 2.806276 3.209396 2.161002 2.944341 4.037131 4.475664 3.495964 1.096478 2.188622 3.972634 3.512666 3.844121 2.611147 2.419215 3.957342 3.266860 4.716784 3.696808 4.818935 4.491066 5.202550 5.101512 0.000000 2.606717 4.560816 4.797358 5.691484 3.544607 5.824358 5.286453 7.042340 2.200141 3.972278 3.497954 1.095800 2.163442 4.695381 6.042128 6.315736 6.693742 5.563796 6.234091 4.516193 5.178792 7.627545 7.040307 7.736639 5.066918 0.000000 4.554947 2.633519 5.544394 6.285011 4.022157 6.285614 6.116271 7.798840 3.506309 3.518472 2.209290 2.165671 1.095772 5.933178 6.175325 6.347061 7.345211 6.048110 6.925079 5.169558 6.454177 8.213109 8.138696 8.415945 4.384598 2.552520 0.000000 1.2025215 0.5298997 0.4579103 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5362 LenP2D= 18577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.02D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -576.906737054848 -577.014058201553 -0.107321146705 -577.124330999492 -0.110272797939 -576.481707935558 0.642623063934 -577.151947327867 -0.670239392308 -577.216347772543 -0.064400444676 -577.217200703229 -0.000852930687 -577.217261930889 -0.000061227660 -577.217268562886 -0.000006631996 -577.217314707334 -0.000046144449 -577.217314672847 0.000000034487 -577.217314889572 -0.000000216724 -577.217314952691 -0.000000063119 -577.217314986740 -0.000000034049 -577.217314988030 -0.000000001290 -577.217314988183 -0.000000000152 -577.217314988227 -0.000000000044 -577.217314988235 -0.000000000009 -577.217314988 18 5.750756820810e+02 -2.918229042890e+03 9.792496725763e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.64199328e-01 9.68328258e-02 3.45803618e-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 8 8 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 -0.043697139 0.072196009 -0.003151487 0.047674837 -0.073699952 0.000538105 -0.003308549 0.005725176 -0.001136137 -0.000860963 -0.001051808 0.001322686 -0.017635306 0.028791563 -0.000855062 -0.004325355 0.000658862 -0.007260537 -0.000083170 -0.001151594 0.004818473 -0.002769044 -0.003923462 -0.001626773 0.047592866 -0.070345628 0.004250917 0.016968680 -0.024216236 0.000713363 -0.045305617 0.071584002 -0.000036391 -0.016202171 0.027283491 -0.000307496 0.017004787 -0.026166061 0.000676443 0.004858674 -0.009771034 0.002583900 -0.000326383 0.003744929 -0.000813663 0.001752376 -0.006823696 0.001051209 -0.004014453 0.000607659 -0.001499719 0.003356852 0.002363317 -0.003732701 -0.003961688 -0.003147860 0.004048064 0.006618494 -0.000925463 0.001702427 -0.001216122 0.006225653 -0.001757584 -0.002338978 -0.002837400 -0.004690932 -0.000192467 0.007275967 -0.000034212 -0.002584472 -0.003051792 0.005024234 -0.001531710 -0.001940405 -0.000894402 0.001742724 0.001837713 0.000454430 0.002783297 0.000758050 0.000612845 0.073699952 0.020469262 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -577.231250436170 -577.231270984907 -0.000020548737 -577.231270951579 0.000000033328 -577.231271094230 -0.000000142650 -577.231271253571 -0.000000159342 -577.231271281103 -0.000000027532 -577.231271282636 -0.000000001532 -577.231271282647 -0.000000000011 -577.231271282672 -0.000000000025 -577.231271283 9 5.743109271092e+02 -2.897312138794e+03 9.692758273844e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 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 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 -18.784557 -18.779035 -10.013351 -10.009569 -9.951509 -9.948307 -9.947765 -9.936925 -9.918190 -9.914758 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0.799092 0.826140 0.849972 0.873700 0.903680 0.914032 0.950195 0.979500 0.981739 1.006013 1.028048 1.046325 1.067337 1.094908 1.104394 1.107529 1.123337 1.129265 1.150133 1.156837 1.165042 1.236915 1.271687 1.290803 1.321013 1.380307 1.452695 1.647302 1.723656 22.287643 22.492616 22.509058 22.525209 22.584448 22.613659 22.641917 22.654001 22.660907 22.685707 22.721601 41.516069 41.546399 29.116789 29.117192 15.955203 15.955918 15.953997 15.952647 15.955078 15.952681 15.957696 15.960071 15.956733 15.956817 15.956746 2.617578 2.628865 1.586409 1.439064 1.534621 1.474559 1.809662 1.365828 1.419279 1.407563 1.573083 1.278037 1.426203 1.613502 1.273626 1.245057 1.059396 1.111819 1.232364 2.139300 1.319198 1.441676 1.631315 1.638290 1.053173 1.072334 1.250496 1.180484 1.282407 1.336540 1.206863 1.622644 1.411266 2.392135 2.333259 1.997819 1.430176 2.046958 1.897482 1.178399 1.194280 1.068435 1.299214 1.189470 1.106970 1.216699 1.202658 1.481048 1.181786 1.175817 1.188922 1.211424 1.275600 1.176316 1.420681 1.047208 1.167043 1.308272 1.280293 1.163402 1.265393 1.815074 1.317133 1.593021 1.556618 1.584710 1.330822 2.012170 1.678232 1.710804 1.784667 1.674730 1.673228 1.416343 1.944332 2.028388 2.000640 1.600303 2.041845 1.936064 1.835281 2.137593 1.937436 2.551525 1.914135 2.383879 2.666779 2.029150 2.182112 1.797723 1.946372 2.819569 1.849999 2.352408 1.819738 2.372512 1.875937 2.272909 2.438277 2.080170 2.623762 2.685115 2.550598 2.309950 2.693860 2.721410 2.999760 3.010836 2.876022 2.910723 2.879475 3.050965 2.882282 2.924388 2.685597 2.766750 2.730749 2.795275 2.659535 2.684678 2.675831 2.677880 2.834020 2.727014 2.641018 2.773320 2.717735 2.709868 2.784631 2.941618 5.147544 5.235650 57.415071 57.414999 57.400259 57.404674 57.399000 57.395731 57.398413 57.398408 57.385105 57.386898 57.386440 105.844375 105.840021 5.743109271092D+02 PT1214.400S 2018-02-27T04:47:22.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O 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 -0.136321 -0.158293 -0.192023 -0.022158 0.454134 -0.754104 -0.733923 -0.741937 -0.031739 -0.525799 0.120569 -0.252651 -0.283319 0.253858 0.197662 0.211987 0.231751 0.230795 0.220067 0.224252 0.226798 0.225454 0.219280 0.221582 0.270876 0.260434 0.262768 0.00000 -9.94831 -9.94776 -9.93692 -9.91819 -9.91476 -9.89527 -9.88759 -9.88506 -0.97303 -0.96576 -0.79412 -0.75620 -0.71443 -0.67176 -0.64661 -0.61890 -0.59442 -0.56421 -0.53873 -0.50586 -0.46512 -0.44939 -0.42800 -0.42290 -0.41350 -0.39787 -0.38862 -0.38114 -0.37404 -0.36761 -0.36489 -0.36052 -0.34485 -0.33935 -0.32757 -0.31509 -0.29671 -0.29370 -0.28199 -0.27663 -0.25640 -0.23063 -0.22220 -0.16720 -0.06701 -0.04254 0.06221 0.07612 0.08484 0.09314 0.10124 0.10955 0.11454 0.12357 0.13136 0.13428 0.14192 0.14484 0.15494 0.15961 0.16249 0.16941 0.17721 0.17901 0.19678 0.20216 0.20910 0.22175 0.22420 0.23777 0.25067 0.26248 0.27492 0.27734 0.28367 0.29768 0.30350 0.31596 0.32145 0.32603 0.33206 0.34278 0.34673 0.35462 0.35596 0.37120 0.38114 0.40100 0.41123 0.41781 0.42253 0.43393 0.45495 0.46589 0.47161 0.47496 0.48350 0.49080 0.51733 0.53489 0.54870 0.57627 0.58017 0.62241 0.63249 0.67813 0.70885 0.72330 0.74579 0.76472 0.78076 0.79909 0.82614 0.84997 0.87370 0.90368 0.91403 0.95020 0.97950 0.98174 1.00601 1.02805 1.04632 1.06734 1.09491 1.10439 1.10753 1.12334 1.12927 1.15013 1.15684 1.16504 1.23692 1.27169 1.29080 1.32101 1.38031 1.45270 1.64730 1.72366 22.28764 22.49262 22.50906 22.52521 22.58445 22.61366 22.64192 22.65400 22.66091 22.68571 22.72160 41.51607 41.54640 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 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 -18.78456 -18.77904 -10.01335 -10.00957 -9.95151 -9.94831 -9.94776 -9.93692 -9.91819 -9.91476 -9.89527 -9.88759 -9.88506 -0.97303 -0.96576 -0.79412 -0.75620 -0.71443 -0.67176 -0.64661 -0.61890 -0.59442 -0.56421 -0.53873 -0.50586 -0.46512 -0.44939 -0.42800 -0.42290 -0.41350 -0.39787 -0.38862 -0.38114 -0.37404 -0.36761 -0.36489 -0.36052 -0.34485 -0.33935 -0.32757 -0.31509 -0.29671 -0.29370 -0.28199 -0.27663 -0.25640 -0.23063 -0.22220 -0.16720 -0.06701 -0.04254 0.06221 0.07612 0.08484 0.09314 0.10124 0.10955 0.11454 0.12357 0.13136 0.13428 0.14192 0.14484 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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 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 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 H 1S|2S|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 1.13258 0.85907 0.98178 0.87000 1.26812 1.12816 0.94954 0.38504 0.25898 0.34786 1.13259 0.85907 0.98277 0.86991 1.26040 1.13537 0.94555 0.38021 0.28522 0.35075 1.17430 0.81404 0.71997 0.62620 0.83737 0.93385 0.85737 0.02343 0.18723 0.01445 1.17439 0.81416 0.72737 0.55196 0.85590 0.88938 0.84514 0.02856 0.12703 0.02288 1.17451 0.81375 0.76162 0.45335 0.91993 0.90182 0.72116 -0.11995 -0.27658 0.21704 1.17425 0.81430 0.72388 0.71804 0.92810 0.90725 0.86942 0.24116 0.20742 0.15911 1.17425 0.81430 0.72406 0.70293 0.91881 0.91110 0.87499 0.22803 0.20474 0.15544 1.17426 0.81431 0.72421 0.70345 0.86441 0.91891 0.92105 0.13739 0.23841 0.22874 1.17460 0.81375 0.78991 0.41332 0.90371 0.87472 0.70013 0.07017 0.10062 0.17515 1.17440 0.81389 0.75243 0.59297 0.89545 0.95412 0.75936 0.14673 0.18774 0.21620 1.17459 0.81388 0.79265 0.35863 0.90685 0.87253 0.70641 0.03903 0.01381 0.16803 1.17446 0.81396 0.76176 0.55140 0.89329 0.95870 0.73849 0.04576 0.09200 0.22256 1.17448 0.81396 0.76287 0.57045 0.94798 0.90657 0.73011 0.15137 0.01036 0.21455 0.51047 0.23190 0.51695 0.28240 0.51136 0.28046 0.51209 0.25352 0.51018 0.26187 0.51109 0.27423 0.51261 0.26903 0.50862 0.26938 0.51337 0.26095 0.50958 0.27524 0.51028 0.27292 0.50952 0.22054 0.50810 0.22761 0.50813 0.22543 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O 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 -0.181134 -0.201851 -0.188202 -0.036770 0.433354 -0.742941 -0.708650 -0.725132 -0.016083 -0.493284 0.153583 -0.252380 -0.282690 0.257636 0.200649 0.208184 0.234389 0.227947 0.214676 0.218365 0.222002 0.225677 0.215179 0.216797 0.269941 0.264292 0.266444 0.00000 -4.96838690e-01 9.92909264e-02 -4.42334864e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2628 0.2524 -0.0112 1.2879 -76.2720 -89.6510 -77.2312 12.0505 1.9238 0.4609 4.7794 -8.5996 3.8202 12.0505 1.9238 0.4609 31.8542 0.7285 -2.9674 -3.8009 38.1179 6.5736 9.6707 1.4660 -0.3547 2.4579 -2278.0262 -837.2660 -513.2971 93.6925 27.1824 56.5194 -39.2558 -1.3678 -52.1680 -554.7953 -458.7552 -207.0181 -12.5326 7.1470 -3.2230 0 -577.2312713 5.381E-9 9.325E-5 3.5533709,-6.3936085,2.8402376,8.9592811,1.4302615,0.3426738 C01 [X(C11H14O2)] -0.4968387 0.0992909 -0.0044233 @ -0.000042321 0.000155613 -0.000139699 0.000055503 -0.000156057 0.000136399 0.000001281 0.000025056 -0.000059964 0.000013399 -0.000004534 0.000027383 -0.000019875 0.000089021 -0.000158003 -0.000038657 0.000000013 -0.000002585 -0.000013024 0.000003834 0.000012557 0.000008862 -0.000011061 -0.000026629 0.000001112 -0.000213583 0.000466903 0.000056118 -0.000088725 0.000130706 0.000008533 0.000196882 -0.000411032 -0.000016305 0.000092620 -0.000165432 -0.000000340 -0.000098714 0.000143567 -0.000020342 0.000007637 0.000007786 0.000009968 -0.000004504 -0.000012058 0.000005590 -0.000021924 0.000008276 -0.000000897 0.000001776 0.000003368 0.000016128 0.000010627 -0.000007347 -0.000013522 -0.000011951 0.000010969 0.000000287 -0.000003933 -0.000002730 -0.000004256 0.000019327 -0.000003915 0.000000832 -0.000007469 -0.000007149 -0.000000232 0.000029886 -0.000003560 -0.000001961 -0.000010738 0.000023470 -0.000006984 -0.000001913 0.000020909 0.000002829 0.000006318 -0.000011784 -0.000001725 -0.000003505 0.000019594 164.11649999999997 AuxInfo=1/0/N:7,8,6,13,12,10,4,3,11,5,9,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.1,13.1/rA:27O1O1CCC3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s5;s2s10;s9;s11s12;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000264271 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:7,8,6,13,12,10,4,3,11,5,9,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.1,13.1/rA:27O1O1CCC3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s5;s2s10;s9;s11s12;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4207.inp" -scrdir="/scratch/" chk=000264271-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 000264271 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 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 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 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 (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| 0.000468 0.000108 0.089127 0.024497 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.712827e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 776.4941055698 158 368 158 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:7,8,6,13,12,10,4,3,11,5,9,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.1,13.1/rA:27O1O1CCC3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s5;s2s10;s9;s11s12;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.449338 0.000000 2.899009 4.957561 0.000000 3.875600 5.458466 1.572908 0.000000 2.426860 3.660136 1.523188 2.547072 0.000000 4.072851 5.303696 1.552323 2.600909 2.528370 0.000000 3.637849 5.753165 2.575932 1.548383 3.003104 3.966155 0.000000 4.916094 6.900782 2.578880 1.546591 3.921114 3.045787 2.534404 0.000000 1.273432 4.176128 2.599605 3.607061 1.507386 3.718531 3.527983 4.912367 0.000000 3.640359 2.406442 2.551139 3.224696 1.374124 3.079756 3.760291 4.646693 2.477751 0.000000 4.173987 1.275388 3.927557 4.577526 2.508902 4.477800 4.803921 6.060253 2.900743 1.480830 0.000000 2.395489 3.633776 3.957825 4.854158 2.577203 4.939719 4.622003 6.268110 1.489281 2.879262 2.480821 0.000000 3.633321 2.406101 4.450091 5.232126 2.928892 5.234129 5.141322 6.731101 2.490962 2.544773 1.490515 1.365144 0.000000 2.356345 5.774463 1.107786 2.173232 2.128775 2.176359 2.771265 2.816395 2.575410 3.409233 4.634477 4.059115 4.849613 0.000000 4.605146 4.925209 2.179775 1.111819 2.769357 2.839286 2.172649 2.169735 4.055625 2.940714 4.260996 5.094445 5.180258 3.075961 0.000000 4.871545 4.915024 2.213239 2.830671 2.883209 1.106356 4.283491 3.326964 4.284474 2.939535 4.321258 5.329164 5.349880 3.107535 2.623179 0.000000 4.666218 6.390823 2.200280 2.905087 3.483951 1.102982 4.310170 2.755962 4.553800 4.147605 5.566737 5.877785 6.280897 2.476644 3.294335 1.785905 0.000000 4.002962 5.263755 2.202884 3.559336 2.716647 1.104642 4.773025 4.086878 3.650203 3.232742 4.428077 4.741514 5.049259 2.569595 3.814337 1.787663 1.781855 0.000000 4.701227 6.412477 3.540634 2.195847 4.021498 4.786936 1.105314 2.744014 4.592415 4.597239 5.593277 5.587903 6.008319 3.778762 2.536599 4.967388 5.018243 5.692281 0.000000 3.381496 4.968706 2.855955 2.214598 2.679962 4.309090 1.105171 3.512140 3.023283 3.248922 4.028535 3.843650 4.262121 3.163671 2.517159 4.546984 4.882639 4.972724 1.784072 0.000000 3.220499 6.460528 2.822668 2.197762 3.353741 4.262104 1.106349 2.824526 3.504975 4.386306 5.388016 4.696055 5.476913 2.561605 3.099774 4.818636 4.476164 4.957917 1.789022 1.786774 0.000000 5.536622 7.062966 2.885432 2.216531 4.282798 2.750965 3.512088 1.103811 5.440954 4.853364 6.322156 6.786427 7.143620 3.263784 2.503514 2.859527 2.237407 3.802652 3.742917 4.385881 3.865747 0.000000 4.673483 7.545716 2.814412 2.198095 4.227908 3.352333 2.839535 1.107148 4.953167 5.196977 6.581975 6.393102 7.057031 2.601630 3.098434 3.926719 2.887500 4.242594 3.157032 3.869344 2.681429 1.790520 0.000000 5.709933 7.447109 3.538993 2.189499 4.729252 4.081438 2.719818 1.105689 5.692426 5.336739 6.685352 6.974558 7.384381 3.798425 2.543519 4.205126 3.806197 5.148875 2.462875 3.734873 3.103002 1.782209 1.785765 0.000000 4.573005 2.619328 2.806275 3.209397 2.161002 2.944341 4.037131 4.475664 3.495964 1.096478 2.188622 3.972633 3.512666 3.844121 2.611147 2.419215 3.957342 3.266860 4.716784 3.696808 4.818935 4.491066 5.202550 5.101512 0.000000 2.606718 4.560817 4.797359 5.691485 3.544608 5.824359 5.286453 7.042341 2.200141 3.972278 3.497955 1.095801 2.163442 4.695382 6.042129 6.315737 6.693743 5.563797 6.234092 4.516194 5.178792 7.627545 7.040309 7.736639 5.066918 0.000000 4.554948 2.633520 5.544394 6.285012 4.022157 6.285614 6.116271 7.798840 3.506309 3.518472 2.209291 2.165671 1.095773 5.933178 6.175325 6.347061 7.345211 6.048111 6.925080 5.169558 6.454177 8.213110 8.138697 8.415945 4.384598 2.552520 0.000000 C11H14O2 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 0 164.11649999999997 AuxInfo=1/0/N:7,8,6,13,12,10,4,3,11,5,9,2,1/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.1,13.1/rA:27O1O1CCC3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s5;s2s10;s9;s11s12;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2025215 0.5298997 0.4579103 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= 5671 NPrTT= 28756 LenC2= 5362 LenP2D= 18577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.02D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -576.931948469993 -577.028629330511 -0.096680860518 -577.110249807601 -0.081620477089 -576.615867530969 0.494382276632 -577.190101523216 -0.574233992247 -577.224262715724 -0.034161192509 -577.228739777021 -0.004477061297 -577.231169829782 -0.002430052761 -577.231184841279 -0.000015011497 -577.231188258842 -0.000003417563 -577.231312102470 -0.000123843628 -577.231311983395 0.000000119075 -577.231312142345 -0.000000158950 -577.231312243330 -0.000000100984 -577.231312359771 -0.000000116441 -577.231312363398 -0.000000003627 -577.231312363447 -0.000000000049 -577.231312363474 -0.000000000027 -577.231312363480 -0.000000000006 -577.231312363 19 5.743106309403e+02 -2.897311725440e+03 9.692756765669e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913366. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.29D-15 1.19D-09 XBig12= 3.96D+02 1.19D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 1.67D+02 1.75D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 1.26D+00 9.20D-02. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 6.33D-04 2.23D-03. 45 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 5.61D-08 1.72D-05. 5 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 3.40D-12 1.50D-07. 1 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 1.17D-15 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.60D-15 Solved reduced A of dimension 375 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.468 18.094 133.250 10.607 6.654 86.491 296.786 150.668 395.750 50.534 63.474 142.782 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1239.300S 2018-02-27T04:52:39.000+01:00 -18.78455 -18.77904 -10.01336 -10.00957 -9.95152 -9.94832 -9.94778 -9.93693 -9.91819 -9.91476 -9.89527 -9.88760 -9.88506 -0.97303 -0.96576 -0.79413 -0.75620 -0.71443 -0.67176 -0.64661 -0.61890 -0.59442 -0.56421 -0.53873 -0.50586 -0.46512 -0.44939 -0.42800 -0.42290 -0.41350 -0.39787 -0.38863 -0.38114 -0.37404 -0.36761 -0.36488 -0.36052 -0.34485 -0.33936 -0.32757 -0.31509 -0.29671 -0.29370 -0.28199 -0.27663 -0.25640 -0.23063 -0.22220 -0.16720 -0.06701 -0.04255 0.06221 0.07611 0.08482 0.09313 0.10123 0.10955 0.11454 0.12357 0.13135 0.13428 0.14192 0.14483 0.15494 0.15960 0.16248 0.16941 0.17721 0.17900 0.19678 0.20215 0.20910 0.22175 0.22420 0.23775 0.25063 0.26247 0.27492 0.27733 0.28364 0.29768 0.30349 0.31593 0.32144 0.32603 0.33203 0.34277 0.34673 0.35461 0.35598 0.37119 0.38113 0.40101 0.41124 0.41782 0.42254 0.43393 0.45496 0.46587 0.47160 0.47495 0.48351 0.49080 0.51730 0.53488 0.54869 0.57628 0.58019 0.62241 0.63250 0.67814 0.70884 0.72331 0.74579 0.76472 0.78075 0.79909 0.82614 0.84997 0.87370 0.90367 0.91403 0.95019 0.97951 0.98173 1.00601 1.02802 1.04633 1.06734 1.09489 1.10439 1.10752 1.12333 1.12926 1.15013 1.15684 1.16505 1.23691 1.27167 1.29080 1.32100 1.38032 1.45268 1.64731 1.72366 22.28763 22.49261 22.50905 22.52520 22.58444 22.61365 22.64191 22.65399 22.66090 22.68570 22.72159 41.51607 41.54640 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O 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 -0.181159 -0.201854 -0.188265 -0.036714 0.432800 -0.742962 -0.708678 -0.725100 -0.015890 -0.492975 0.153642 -0.252414 -0.282662 0.257665 0.200670 0.208194 0.234406 0.227959 0.214677 0.218398 0.222007 0.225677 0.215166 0.216781 0.269895 0.264301 0.266435 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.181159 -0.201854 0.069400 0.163956 0.432800 -0.072403 -0.053596 -0.067475 -0.015890 -0.223079 0.153642 0.011887 -0.016227 0.00000 4.97121376e-01 9.26641119e-02 3.24056377e-02 1.52468150e+02 1.80936967e+01 1.33249520e+02 1.06066640e+01 6.65376003e+00 8.64909186e+01 -12.7173 -0.0006 -0.0003 0.0007 9.7485 14.1650 24.4774 59.1686 75.5585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7953 59.1473 75.4740 95.8235 168.1318 183.5289 197.9377 219.5780 228.4823 258.0894 283.2315 323.3435 365.3215 378.9569 407.9437 438.0322 455.2685 466.2812 535.4061 569.6061 626.1148 691.3843 761.4079 785.0310 789.4206 847.5163 869.6025 910.1008 916.3494 921.9920 953.8525 978.0951 998.7718 1001.4638 1070.1236 1077.1818 1123.7956 1133.3655 1166.7177 1173.7350 1216.4886 1258.3362 1291.5903 1300.4205 1312.0210 1329.9461 1350.3083 1372.2456 1378.8237 1390.9002 1396.4672 1464.0076 1467.9649 1476.1230 1478.7742 1483.0311 1496.2931 1523.3904 1554.2884 1597.2329 1643.8292 2953.4080 2973.4581 2976.6703 2982.7072 3005.0660 3063.9877 3071.3366 3074.4989 3076.5927 3081.8084 3093.2061 3138.2676 3142.3172 3168.4389 3.8817 2.6828 4.1689 7.2382 3.0607 2.0637 1.2208 1.2745 1.4061 3.6542 3.6332 2.0724 2.3107 2.4510 7.7022 3.3706 6.5648 3.1616 4.0816 4.6446 3.0478 4.1886 4.3078 2.7331 2.2812 2.3991 3.0689 2.1821 1.1975 1.5946 1.3981 1.3274 1.3030 2.1532 1.6593 2.8114 2.0783 1.7423 1.9942 2.0206 1.7471 2.0085 1.5115 1.7836 1.5425 1.2666 1.8500 1.8220 1.2545 1.2183 1.2026 1.0533 1.0452 1.0576 1.0486 1.0506 1.0485 10.2936 8.8520 7.6899 6.9557 1.0827 1.0359 1.0362 1.0375 1.0833 1.0994 1.0995 1.0994 1.0987 1.0990 1.0984 1.0921 1.0869 1.1012 0.0013 0.0055 0.0140 0.0392 0.0510 0.0410 0.0282 0.0362 0.0432 0.1434 0.1717 0.1277 0.1817 0.2074 0.7552 0.3810 0.8017 0.4050 0.6894 0.8879 0.7039 1.1797 1.4714 0.9924 0.8376 1.0153 1.3673 1.0649 0.5925 0.7987 0.7495 0.7482 0.7658 1.2723 1.1196 1.9220 1.5465 1.3186 1.5994 1.6401 1.5233 1.8738 1.4856 1.7771 1.5644 1.3199 1.9874 2.0215 1.4052 1.3887 1.3818 1.3302 1.3271 1.3578 1.3510 1.3614 1.3830 14.0747 12.5996 11.5586 11.0740 5.5644 5.3963 5.4097 5.4380 5.7640 6.0809 6.1111 6.1230 6.1271 6.1499 6.1921 6.3372 6.3234 6.5134 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