Gaussian 09 GINC-KIMIK2026 CBGUSER 000288672 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.12659999999994 0 1 AuxInfo=1/0/N:13,15,14,11,5,10,9,7,12,4,8,6,3,2,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:29OOO1C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s2s7;s6;s8s9;s5;s1s3;s11;s2;s12;s5;s5;s7;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3144.inp" -scrdir="/scratch/" chk=000288672.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 000288672 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 9 9 10 11 11 12 13 13 14 14 14 15 15 15 6 12 8 14 12 5 6 7 11 16 17 9 8 18 10 10 19 20 13 21 15 22 23 24 25 26 27 28 29 1.4084 1.3912 1.3768 1.4481 1.2035 1.5006 1.4139 1.3941 1.5016 1.1117 1.1205 1.3956 1.4114 1.0891 1.4006 1.3976 1.0896 1.0842 1.3312 1.094 1.4885 1.08 1.0796 1.0936 1.0982 1.0937 1.1015 1.1021 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 5 5 6 4 4 4 11 11 16 1 1 4 4 4 8 2 2 7 6 6 10 8 8 9 5 5 13 1 1 3 11 11 22 2 2 2 24 24 25 12 12 12 27 27 28 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 14 6 7 7 11 16 17 16 17 17 4 9 9 8 18 18 7 10 10 10 19 19 9 20 20 13 21 21 3 15 15 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 120.075 117.8811 122.0185 120.5534 117.4212 112.7942 110.6148 108.7625 110.5953 109.2816 104.4328 121.6585 115.1964 122.9372 119.7591 121.3791 118.8618 112.2832 125.5032 122.2135 119.3732 119.803 120.8215 118.289 121.8255 119.8852 123.1858 114.842 121.9667 122.7756 107.471 129.7507 123.0705 124.1014 112.8278 110.369 101.6917 110.3444 110.9739 112.0466 110.9591 110.7211 110.6465 112.5817 107.2113 107.8668 107.5975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 14 14 8 8 8 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 16 16 17 17 1 1 4 4 4 4 18 18 2 2 7 7 6 6 19 19 5 5 21 21 1 1 1 3 3 3 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 6 6 12 12 8 8 14 14 14 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 4 9 3 15 7 10 24 25 26 11 16 17 11 16 17 1 9 1 9 8 18 8 18 13 21 13 21 13 21 10 19 10 19 2 10 2 10 9 20 9 20 8 20 8 20 22 23 22 23 27 28 29 27 28 29 71.6658 -113.4272 -2.4825 178.0689 -179.6123 0.4302 -62.241 179.9361 62.1408 62.6884 -172.8573 -58.7138 -118.2868 6.1675 120.3111 -7.351 178.1413 173.5951 -0.9127 -178.6854 1.3748 0.3832 -179.5566 154.4309 -26.4033 29.9659 -150.8683 -84.4618 94.704 -173.8308 5.6239 1.0036 -179.5417 -179.9313 0.0278 0.0101 179.9692 179.9993 -0.2069 0.0458 179.8396 -0.5412 179.6609 -179.9902 0.2119 179.151 -1.0818 0.0433 179.8105 -123.7858 117.4888 -2.9496 56.8172 -61.9082 177.6534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6430 LenP2D= 21515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.70D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00192 0.00452 0.01052 0.01179 0.01599 0.01770 0.01915 0.01992 0.02004 0.02041 0.02051 0.02062 0.02110 0.02131 0.02142 0.02788 0.03002 0.03172 0.04919 0.05162 0.06402 0.06543 0.07661 0.09923 0.09997 0.10599 0.13291 0.13440 0.15431 0.15750 0.15953 0.15999 0.16005 0.16010 0.16031 0.16127 0.16295 0.16611 0.16970 0.17590 0.21488 0.22008 0.22420 0.23063 0.23711 0.24651 0.24899 0.25515 0.27548 0.30658 0.31475 0.32112 0.32361 0.32428 0.32927 0.33176 0.33492 0.33654 0.33909 0.34368 0.34392 0.34467 0.34601 0.34909 0.34966 0.35684 0.36050 0.36608 0.37462 0.39068 0.41154 0.42862 0.43921 0.45779 0.46014 0.47896 0.48000 0.59084 0.60530 1.04144 RFO step: Lambda=-3.62811257D-09. 1 2 0.00045061 0.00000021 0.00000018 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 2.72607 2.68246 2.65225 2.76744 2.35258 2.88198 2.68346 2.66335 2.87788 2.08712 2.09450 2.65087 2.67840 2.06862 2.67633 2.66977 2.06827 2.06613 2.56154 2.07793 2.85728 2.07103 2.07387 2.09313 2.07830 2.09295 2.07728 2.08729 2.08443 2.07862 2.04961 2.12498 2.10948 2.04843 1.96183 1.91392 1.90338 1.91070 1.91019 1.86107 2.10172 2.05035 2.12909 2.11835 2.10067 2.06416 2.00858 2.17514 2.09946 2.09767 2.08067 2.10484 2.07336 2.12338 2.08644 2.17427 2.01897 2.08995 2.15514 1.90736 2.22065 2.12098 2.12498 2.03723 1.94374 1.83489 1.94294 1.91382 1.91267 1.91433 1.91581 1.91657 1.92520 1.91175 1.92215 1.87189 1.36657 -1.84218 -0.01399 3.13582 -3.13448 0.00963 -1.07322 3.13859 1.06703 1.23255 -2.92097 -0.88906 -1.88205 0.24761 2.27953 -0.04093 -3.11227 3.07457 0.00323 3.11663 -0.02192 0.00088 -3.13767 2.21320 -0.92561 0.08172 -3.05709 -1.95227 1.19211 -3.07678 0.06326 -0.00347 3.13657 3.13925 -0.00474 -0.00532 3.13387 -3.13977 0.00054 0.00447 -3.13841 -0.00045 -3.14079 -3.14047 0.00238 3.13533 -0.00853 -0.00915 3.13017 -3.06061 1.11990 -0.93951 0.08960 -2.01308 2.21069 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00002 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00004 -0.00001 -0.00007 0.00004 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00007 -0.00006 0.00000 -0.00004 0.00001 0.00052 0.00052 -0.00003 0.00003 -0.00002 -0.00005 0.00004 0.00004 0.00004 0.00025 0.00030 0.00030 0.00021 0.00026 0.00026 -0.00011 -0.00011 -0.00007 -0.00007 0.00006 0.00005 0.00003 0.00001 0.00009 0.00013 0.00005 0.00009 0.00007 0.00011 0.00005 0.00004 0.00005 0.00003 0.00000 0.00003 0.00002 0.00005 -0.00002 -0.00001 -0.00005 -0.00004 0.00001 0.00000 0.00003 0.00002 0.00006 -0.00001 0.00002 -0.00005 -0.00167 -0.00173 -0.00174 -0.00161 -0.00167 -0.00168 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00005 0.00005 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00005 0.00003 0.00003 -0.00005 0.00021 0.00025 -0.00002 -0.00004 -0.00003 -0.00001 0.00004 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00006 -0.00006 -0.00008 -0.00004 -0.00008 0.00002 -0.00001 0.00007 0.00007 0.00000 0.00000 0.00017 0.00013 0.00016 0.00011 0.00019 0.00015 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00005 0.00000 -0.00004 -0.00001 0.00002 -0.00002 0.00001 -0.00007 -0.00001 -0.00002 0.00003 0.00004 0.00004 0.00009 0.00002 0.00002 0.00007 0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 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 0.00001 -0.00007 0.00000 -0.00003 0.00003 0.00000 0.00005 0.00002 -0.00001 0.00000 -0.00005 -0.00002 -0.00012 0.00009 0.00003 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00001 0.00003 -0.00001 -0.00005 0.00074 0.00077 -0.00005 -0.00001 -0.00004 -0.00006 0.00008 0.00007 0.00007 0.00026 0.00031 0.00029 0.00015 0.00019 0.00018 -0.00015 -0.00019 -0.00004 -0.00008 0.00013 0.00012 0.00003 0.00001 0.00027 0.00026 0.00021 0.00021 0.00026 0.00026 0.00004 0.00003 0.00007 0.00006 0.00002 0.00004 0.00004 0.00005 -0.00003 -0.00006 -0.00005 -0.00008 0.00000 0.00003 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00163 -0.00169 -0.00165 -0.00159 -0.00165 -0.00161 2.72611 2.68244 2.65225 2.76744 2.35259 2.88195 2.68346 2.66334 2.87789 2.08713 2.09451 2.65085 2.67840 2.06862 2.67633 2.66977 2.06828 2.06613 2.56154 2.07792 2.85728 2.07103 2.07387 2.09313 2.07830 2.09295 2.07727 2.08729 2.08444 2.07855 2.04960 2.12495 2.10951 2.04843 1.96188 1.91393 1.90337 1.91070 1.91015 1.86105 2.10160 2.05044 2.12912 2.11833 2.10069 2.06417 2.00858 2.17513 2.09947 2.09764 2.08070 2.10484 2.07337 2.12337 2.08644 2.17426 2.01895 2.08997 2.15514 1.90737 2.22065 2.12098 2.12499 2.03721 1.94374 1.83490 1.94294 1.91382 1.91267 1.91432 1.91580 1.91662 1.92519 1.91178 1.92214 1.87184 1.36731 -1.84141 -0.01404 3.13581 -3.13452 0.00957 -1.07314 3.13866 1.06710 1.23281 -2.92067 -0.88877 -1.88190 0.24781 2.27971 -0.04109 -3.11246 3.07452 0.00315 3.11676 -0.02180 0.00091 -3.13766 2.21346 -0.92535 0.08193 -3.05689 -1.95201 1.19236 -3.07674 0.06329 -0.00340 3.13663 3.13927 -0.00470 -0.00528 3.13392 -3.13980 0.00048 0.00442 -3.13849 -0.00045 -3.14076 -3.14047 0.00241 3.13533 -0.00855 -0.00915 3.13015 -3.06224 1.11822 -0.94117 0.08801 -2.01473 2.20908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001976 0.000451 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.221728e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 9 9 10 11 11 12 13 13 14 14 14 15 15 15 6 12 8 14 12 5 6 7 11 16 17 9 8 18 10 10 19 20 13 21 15 22 23 24 25 26 27 28 29 1.4426 1.4195 1.4035 1.4645 1.2449 1.5251 1.42 1.4094 1.5229 1.1045 1.1084 1.4028 1.4173 1.0947 1.4163 1.4128 1.0945 1.0933 1.3555 1.0996 1.512 1.0959 1.0974 1.1076 1.0998 1.1075 1.0992 1.1045 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 6 8 5 5 6 4 4 4 11 11 16 1 1 4 4 4 8 2 2 7 6 6 10 8 8 9 5 5 13 1 1 3 11 11 22 2 2 2 24 24 25 12 12 12 27 27 28 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 14 6 7 7 11 16 17 16 17 17 4 9 9 8 18 18 7 10 10 10 19 19 9 20 20 13 21 21 3 15 15 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 119.096 117.4338 121.7525 120.8641 117.3662 112.4046 109.6593 109.0556 109.4752 109.4461 106.6315 120.4194 117.4762 121.9878 121.3726 120.3594 118.2678 115.0834 124.6264 120.2901 120.1879 119.2136 120.5984 118.7947 121.6609 119.5443 124.5765 115.6782 119.7452 123.4805 109.2839 127.2337 121.523 121.7522 116.7247 111.3682 105.1312 111.3223 109.6538 109.588 109.6828 109.7679 109.8115 110.3061 109.5354 110.131 107.2512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 6 6 14 14 8 8 8 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 16 16 17 17 1 1 4 4 4 4 18 18 2 2 7 7 6 6 19 19 5 5 21 21 1 1 1 3 3 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 6 6 12 12 8 8 14 14 14 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 4 9 3 15 7 10 24 25 26 11 16 17 11 16 17 1 9 1 9 8 18 8 18 13 21 13 21 13 21 10 19 10 19 2 10 2 10 9 20 9 20 8 20 8 20 22 23 22 23 27 28 29 27 28 78.2988 -105.5489 -0.8015 179.6695 -179.5924 0.5519 -61.491 179.828 61.1364 70.62 -167.3594 -50.9392 -107.8333 14.1873 130.6075 -2.3454 -178.3202 176.1597 0.1849 178.5697 -1.2561 0.0506 -179.7752 126.8069 -53.0336 4.6819 -175.1586 -111.8568 68.3027 -176.2867 3.6243 -0.1989 179.7121 179.8658 -0.2718 -0.3049 179.5576 -179.8954 0.0307 0.256 -179.8179 -0.0261 -179.9538 -179.9358 0.1365 179.6413 -0.4888 -0.5242 179.3457 -175.3598 64.1658 -53.8302 5.1335 -115.3408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:13,15,14,11,5,10,9,7,12,4,8,6,3,2,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:29OOO1C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s2s7;s6;s8s9;s5;s1s3;s11;s2;s12;s5;s5;s7;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.519622 0.000000 2.279653 6.253498 0.000000 2.464324 3.614465 3.176120 0.000000 2.953863 4.826770 3.133399 1.500613 0.000000 1.408379 4.116208 2.756739 1.413888 2.549655 0.000000 3.705346 2.315448 4.347233 1.394114 2.514423 2.399614 0.000000 4.148393 1.376800 5.001333 2.426706 3.808195 2.745976 1.411398 0.000000 2.367438 3.704541 3.712557 2.468303 3.844551 1.395596 2.815573 2.402151 0.000000 3.657821 2.469225 4.765572 2.850116 4.350520 2.411294 2.461979 1.400610 1.397588 0.000000 3.063366 5.801646 3.806324 2.500533 1.501613 3.138610 3.566914 4.752651 4.451776 5.134601 0.000000 1.391242 6.405876 1.203505 3.177342 3.231998 2.425474 4.480194 5.063386 3.397286 4.651951 3.475134 0.000000 4.314239 6.802975 4.823983 3.720346 2.493047 4.468242 4.618347 5.885844 5.775313 6.395609 1.331217 4.554124 0.000000 6.407258 1.448105 7.234117 4.840524 6.163884 5.043473 3.659392 2.420185 4.265592 2.870811 7.090805 7.340689 8.145668 0.000000 2.322606 7.760553 2.440275 4.489309 4.369006 3.664904 5.834257 6.395836 4.514286 5.864956 4.169678 1.488467 5.029335 8.648432 0.000000 4.043691 4.766636 4.003383 2.159283 1.111722 3.460300 2.608409 4.015253 4.624125 4.856383 2.159913 4.277964 2.680806 6.187603 5.427551 0.000000 2.954751 5.489259 2.334609 2.142200 1.120501 2.838531 3.233577 4.425023 4.153148 4.816507 2.149782 2.727905 2.982243 6.777353 3.880811 1.764202 0.000000 4.620919 2.479931 5.043352 2.170477 2.748174 3.405576 1.089126 2.159222 3.903885 3.431792 3.816202 5.286091 4.620985 3.927558 6.633249 2.376933 3.519498 0.000000 2.560210 4.622644 3.980818 3.444924 4.704739 2.155536 3.904745 3.401024 1.089555 2.168130 5.156186 3.503375 6.478230 4.955086 4.364838 5.578268 4.890839 4.993294 0.000000 4.518260 2.779125 5.635475 3.934362 5.434727 3.395025 3.449508 2.176909 2.153815 1.084249 6.187357 5.502790 7.447883 2.596305 6.637792 5.920511 5.876828 4.329082 2.496085 0.000000 2.461473 5.882476 3.805039 2.627532 2.198185 2.784679 3.777850 4.724736 3.991778 4.836384 1.094008 3.152061 2.123927 7.041931 3.664817 3.067051 2.776882 4.265671 4.539967 5.824936 0.000000 4.837758 7.626973 5.559748 4.591924 3.491953 5.169267 5.507318 6.698166 6.429069 7.116109 2.123077 5.118406 1.079968 8.924050 5.322534 3.745336 3.955191 5.550784 7.036166 8.133602 2.499827 0.000000 5.100740 7.047508 5.241675 4.165028 2.782265 5.119729 4.898998 6.259476 6.437494 6.938509 2.132930 5.195345 1.079649 8.451803 5.768167 2.563854 3.153306 4.685114 7.220606 8.008195 3.106277 1.799080 0.000000 6.391903 2.096531 7.532951 5.079549 6.457013 5.107127 4.029189 2.735627 4.201740 2.859872 7.192060 7.466525 8.263540 1.093615 8.666114 6.593834 7.147682 4.422971 4.765692 2.398848 6.996189 8.941979 8.682966 0.000000 7.366325 1.986839 8.102126 5.596318 6.802740 5.978374 4.298230 3.257583 5.308560 3.925559 7.753522 8.273015 8.710057 1.098179 9.612914 6.664880 7.449923 4.306830 6.039862 3.693298 7.803014 9.502305 8.917553 1.806034 0.000000 6.431282 2.096321 7.048853 5.075413 6.442741 5.108917 4.024437 2.734609 4.203215 2.863661 7.479411 7.241114 8.608147 1.093739 8.562742 6.541980 6.897688 4.416567 4.769184 2.406629 7.413330 9.429231 8.918646 1.813896 1.805975 0.000000 3.100682 8.378361 2.808001 5.295290 5.280733 4.359372 6.582195 7.018925 5.001389 6.359843 5.227596 2.142217 6.091954 9.166395 1.101516 6.317254 4.681391 7.422688 4.677639 7.028849 4.745605 6.398771 6.780975 9.201501 10.160522 8.960596 0.000000 3.058408 8.367108 2.832970 4.894679 4.426118 4.338949 6.281941 7.031205 5.370879 6.669143 4.053140 2.141701 4.651177 9.368144 1.102064 5.400503 3.854021 6.952936 5.350810 7.518478 3.713468 4.859088 5.314925 9.429289 10.281966 9.340594 1.773776 0.000000 2.350660 7.847815 3.311207 4.700437 4.713123 3.754488 6.011983 6.476218 4.472587 5.847343 4.263316 2.165876 5.125967 8.669578 1.102400 5.808386 4.466526 6.859019 4.210546 6.560548 3.512783 5.257573 6.005711 8.549390 9.659409 8.656358 1.781498 1.778887 0.000000 0.9800055 0.3652199 0.2920376 -9.95486 -9.94885 -9.91749 -9.90944 -9.90667 -9.90619 -9.89894 -9.89788 -9.89737 -9.88011 -1.03549 -0.98146 -0.95945 -0.79002 -0.73120 -0.71280 -0.68957 -0.67895 -0.63695 -0.61737 -0.57014 -0.55285 -0.51502 -0.49591 -0.47705 -0.45672 -0.44508 -0.42553 -0.42257 -0.41735 -0.41303 -0.39462 -0.38937 -0.38463 -0.38098 -0.36194 -0.35902 -0.34992 -0.34369 -0.33471 -0.32328 -0.31777 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22.61328 22.65458 22.67575 22.72126 22.72869 22.79999 41.53307 41.54717 41.57986 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80745 -18.79051 -18.76532 -10.03332 -9.96164 -9.95486 -9.94885 -9.91749 -9.90944 -9.90667 -9.90619 -9.89894 -9.89788 -9.89737 -9.88011 -1.03549 -0.98146 -0.95945 -0.79002 -0.73120 -0.71280 -0.68957 -0.67895 -0.63695 -0.61737 -0.57014 -0.55285 -0.51502 -0.49591 -0.47705 -0.45672 -0.44508 -0.42553 -0.42257 -0.41735 -0.41303 -0.39462 -0.38937 -0.38463 -0.38098 -0.36194 -0.35902 -0.34992 -0.34369 -0.33471 -0.32328 -0.31777 -0.30091 -0.28303 -0.27672 -0.26456 -0.23760 -0.22706 -0.21886 -0.18810 -0.04594 -0.03473 -0.02405 -0.01286 0.05006 0.07264 0.09281 0.09697 0.10137 0.11889 0.12149 0.12478 0.13798 0.14320 0.14893 0.15528 0.15972 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4.862872 4.204061 2.163108 1.104458 3.461369 2.639737 4.052357 4.626760 4.876270 2.158850 4.343900 2.662904 6.287806 5.442356 0.000000 2.813715 5.660949 2.644107 2.158259 1.108364 2.810778 3.320073 4.530408 4.161701 4.878053 2.161394 2.734138 3.207536 6.940951 3.755369 1.774552 0.000000 4.653212 2.549336 5.151544 2.178114 2.769230 3.421293 1.094664 2.162578 3.905969 3.435995 3.729919 5.348445 4.263272 4.010840 6.703395 2.404688 3.614986 0.000000 2.623632 4.668864 3.904944 3.449059 4.732401 2.159715 3.905879 3.435098 1.094484 2.183577 5.240840 3.499563 6.500669 4.975052 4.482093 5.582490 4.884963 5.000307 0.000000 4.602194 2.796657 5.560550 3.958705 5.483471 3.426780 3.458166 2.196981 2.171337 1.093347 6.204226 5.514848 7.248987 2.592489 6.754470 5.952353 5.949842 4.348463 2.509038 0.000000 2.660744 6.159065 4.227269 2.819462 2.231502 3.015554 3.975939 4.974722 4.231509 5.088460 1.099591 3.456988 2.127326 7.322616 3.895729 3.119022 2.630166 4.412984 4.773626 6.083584 0.000000 5.120389 7.289419 6.393804 4.544285 3.547881 5.231145 5.268708 6.428137 6.386269 6.926271 2.142876 5.792308 1.095941 8.570983 6.106208 3.755917 4.138468 5.216279 7.061606 7.919294 2.474167 0.000000 5.331738 6.469708 6.088225 3.996489 2.815638 5.095491 4.456799 5.783828 6.282654 6.589288 2.146503 5.843979 1.097444 7.875686 6.504894 2.471277 3.491254 4.089135 7.152750 7.632855 3.115681 1.867410 0.000000 6.502256 2.133912 7.526416 5.152426 6.550172 5.169446 4.095459 2.777179 4.225324 2.871607 7.181561 7.525641 7.909152 1.107638 8.815801 6.701425 7.278556 4.512828 4.771026 2.380875 7.280116 8.549181 8.079871 0.000000 7.511976 2.048179 8.142779 5.730311 6.974573 6.086673 4.428083 3.327917 5.363160 3.958788 7.805490 8.371788 8.409136 1.099790 9.780491 6.851627 7.694100 4.475181 6.070923 3.686130 8.133742 9.165249 8.347456 1.804391 0.000000 6.517841 2.133272 6.973796 5.144478 6.550104 5.162605 4.088995 2.773921 4.223119 2.873242 7.512092 7.252988 8.370301 1.107544 8.652804 6.637879 7.076671 4.507670 4.771578 2.390762 7.694576 9.168761 8.460323 1.809991 1.804636 0.000000 3.341100 8.636335 2.638970 5.325467 5.101508 4.593110 6.652355 7.272906 5.433767 6.753277 5.342246 2.149136 6.472663 9.503129 1.099249 6.013463 4.250546 7.389856 5.271490 7.505816 4.818548 6.900181 7.175673 9.618759 10.491267 9.292697 0.000000 2.684845 8.191659 3.148287 4.651555 4.235930 4.053966 6.055477 6.816021 5.099537 6.419390 4.013614 2.153666 5.045873 9.163508 1.104548 5.227265 3.619784 6.740124 5.082970 7.269518 3.320912 5.306271 5.888469 9.172236 10.131138 9.160720 1.800108 0.000000 2.610723 8.151601 3.207705 5.044562 5.150611 3.995348 6.338576 6.750162 4.598945 6.007531 5.139913 2.158801 6.332213 8.880550 1.103032 6.212358 4.621289 7.220370 4.216961 6.655192 4.336517 6.622573 7.205057 8.797526 9.926659 8.731512 1.805448 1.777453 0.000000 0.8475919 0.3698582 0.2844649 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= 173 174 174 174 174 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6406 LenP2D= 21335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.89D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.114482644118 -690.126537649878 -0.012055005760 -690.282650854412 -0.156113204534 -689.912391164922 0.370259689490 -690.384150156735 -0.471758991813 -690.414181105147 -0.030030948412 -690.415303465890 -0.001122360743 -690.415337238989 -0.000033773099 -690.415342441824 -0.000005202834 -690.415344665737 -0.000002223914 -690.415418105339 -0.000073439602 -690.415418316532 -0.000000211193 -690.415418264087 0.000000052445 -690.415418384825 -0.000000120738 -690.415418392217 -0.000000007392 -690.415418392564 -0.000000000347 -690.415418392615 -0.000000000051 -690.415418392623 -0.000000000008 -690.415418393 18 6.879063389043e+02 -3.552091962388e+03 1.203622684634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.90933337e-01 4.41915377e-01 -7.58210082e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002315051 -0.002089391 -0.015931309 0.009102211 -0.006700468 0.003916615 0.008777067 0.006902342 0.067034015 -0.000665087 0.001037658 0.003935138 -0.003702917 0.001290323 0.018299773 0.007802712 0.000911879 -0.002151771 -0.000693608 0.005463541 -0.002728993 -0.002850147 -0.010652792 0.005819673 -0.001893828 -0.000022868 -0.001508619 0.005391344 0.003484284 -0.000798963 0.006901046 0.013113393 -0.003004739 -0.013263848 -0.002683379 -0.052489794 -0.013186355 -0.017944276 -0.004827522 0.003817073 -0.011559718 0.006984080 -0.019137024 0.005723814 -0.008154446 -0.000456616 0.002230249 -0.004145393 0.003607743 -0.002324764 -0.004642823 0.001179800 -0.001945258 0.001569851 -0.001927584 0.001795515 -0.001775895 0.004941908 0.003517176 -0.001830478 -0.003169728 -0.001564314 -0.003779221 -0.006261402 -0.001227087 -0.011070029 0.004095388 -0.003723035 0.012914296 0.002985232 0.003469791 -0.008200264 0.006341144 0.004718241 -0.002736751 0.002779597 0.008787383 0.000904495 -0.000423433 0.001311632 0.002949125 -0.000864773 -0.000573200 0.002899473 0.003089138 -0.000746670 0.002550479 0.067034015 0.011160406 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -690.428593776676 -690.428600724951 -0.000006948274 -690.428600684938 0.000000040013 -690.428600733443 -0.000000048505 -690.428600734915 -0.000000001472 -690.428600735415 -0.000000000500 -690.428600735414 0.000000000001 -690.428600735425 -0.000000000012 -690.428600735 8 6.870713232652e+02 -3.517576724222e+03 1.186864624710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13236 0.85931 0.94467 0.91482 1.03293 1.20912 1.18705 0.23141 0.41508 0.37574 1.13233 0.85936 0.94535 0.90260 0.95566 1.20980 1.26368 0.15107 0.40362 0.44369 1.13255 0.85912 0.97858 0.85805 1.25769 1.05941 1.05618 0.39760 0.37312 0.23764 1.17440 0.81391 0.75724 0.38968 0.91642 0.85414 0.80979 -0.13320 -0.08701 0.07473 1.17422 0.81415 0.72143 0.74185 0.89148 0.91243 0.89279 0.16853 0.18370 0.13850 1.17439 0.81391 0.76376 0.35956 0.75003 0.90710 0.88778 -0.04190 0.02643 0.11616 1.17432 0.81401 0.74731 0.57089 0.90458 0.88967 0.84066 0.12235 0.23378 0.24980 1.17447 0.81401 0.77669 0.31304 0.78832 0.89169 0.84923 -0.06356 0.01121 0.10468 1.17436 0.81403 0.75072 0.55593 0.91149 0.88243 0.82848 0.03651 0.18174 0.21647 1.17430 0.81415 0.74468 0.53925 0.92640 0.87331 0.84051 0.09038 0.13798 0.21562 1.17451 0.81413 0.76420 0.44204 0.76729 0.92756 0.86635 0.18918 -0.01106 0.08719 1.17472 0.81400 0.81355 0.24541 0.86463 0.72493 0.82294 0.08757 0.14894 0.06917 1.17445 0.81429 0.75358 0.58870 0.79713 0.92286 0.88978 0.27536 0.11430 0.25973 1.17435 0.81432 0.74831 0.68720 0.79077 0.90759 0.93686 0.12606 0.17246 0.17939 1.17417 0.81432 0.72714 0.71401 0.86785 0.93828 0.93987 0.15153 0.21186 0.20880 0.51301 0.27025 0.50821 0.24268 0.51132 0.22948 0.51210 0.24508 0.51506 0.23992 0.51416 0.24423 0.51283 0.27170 0.51292 0.27257 0.51174 0.26777 0.51292 0.24122 0.51160 0.26631 0.50533 0.24592 0.50213 0.24612 0.50316 0.24583 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.302488 -0.267151 -0.209925 0.429883 -0.639080 0.242787 -0.547376 0.340220 -0.352159 -0.356569 -0.021388 0.234147 -0.590196 -0.537297 -0.747819 0.216749 0.249110 0.259193 0.242814 0.245016 0.241617 0.215470 0.214509 0.220484 0.245852 0.222083 0.248752 0.251750 0.251010 0.00000 3.34521888e-01 2.78621113e-01 -8.53376946e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8503 0.7082 -2.1691 2.4350 -67.6380 -86.7758 -92.3642 3.3463 0.8987 -8.4215 14.6213 -4.5165 -10.1048 3.3463 0.8987 -8.4215 61.6181 -7.0497 -1.7769 -3.8143 37.4326 -26.8040 8.4485 -9.8395 -10.6783 3.6495 -2790.2639 -1406.1851 -355.9649 15.3686 6.5432 58.7315 16.0954 21.6745 46.8718 -780.3773 -636.8179 -292.6488 16.0139 37.7857 36.6695 0 -690.4286007 3.399E-9 6.152E-6 10.8705714,-3.3578732,-7.5126981,2.4878555,0.6681817,-6.2611805 C01 [X(C12H14O3)] 0.3345219 0.2786211 -0.8533769 @ -0.000022836 -0.000006764 0.000007627 -0.000003778 0.000004888 0.000001969 -0.000000776 -0.000002261 0.000011546 -0.000002580 -0.000008242 0.000002182 0.000008701 0.000001235 -0.000008193 0.000020413 0.000012413 -0.000005386 -0.000003100 0.000001646 0.000002611 0.000001598 -0.000000062 0.000002630 -0.000005493 -0.000000227 0.000006185 -0.000002819 -0.000000079 0.000001257 -0.000004375 -0.000002702 -0.000000741 0.000007626 0.000005165 -0.000022678 0.000002886 0.000005231 0.000000493 -0.000001172 0.000003358 0.000002320 0.000004046 0.000012291 0.000001772 0.000000006 -0.000001867 -0.000000826 -0.000001843 -0.000002114 -0.000000799 0.000002016 0.000000506 0.000000319 0.000000080 0.000001676 0.000001043 0.000000085 0.000003462 0.000004200 0.000003966 -0.000002284 -0.000002263 0.000004483 -0.000004611 -0.000002026 0.000002645 -0.000004752 -0.000003851 0.000000096 0.000005062 0.000003216 0.000000653 0.000005046 0.000003378 -0.000001762 0.000004226 0.000003693 -0.000001155 -0.000012231 0.000002130 -0.000004267 -0.000006628 -0.000007132 -0.000003342 -0.000011382 -0.000004677 192.12659999999994 AuxInfo=1/0/N:13,15,14,11,5,10,9,7,12,4,8,6,3,2,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:29OOO1C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s2s7;s6;s8s9;s5;s1s3;s11;s2;s12;s5;s5;s7;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000288672 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:13,15,14,11,5,10,9,7,12,4,8,6,3,2,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:29OOO1C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s2s7;s6;s8s9;s5;s1s3;s11;s2;s12;s5;s5;s7;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4345.inp" -scrdir="/scratch/" chk=000288672-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 000288672 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000027 0.043141 0.011454 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.930528e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 953.2121785788 178 416 178 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:13,15,14,11,5,10,9,7,12,4,8,6,3,2,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:29OOO1C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s2s7;s6;s8s9;s5;s1s3;s11;s2;s12;s5;s5;s7;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.640882 0.000000 2.348311 6.305968 0.000000 2.484330 3.696478 3.315483 0.000000 2.953942 4.929280 3.437390 1.525079 0.000000 1.442573 4.200060 2.816574 1.420024 2.573264 0.000000 3.748562 2.380201 4.433698 1.409383 2.552949 2.417185 0.000000 4.240857 1.403509 5.033497 2.464776 3.863714 2.800471 1.417347 0.000000 2.432307 3.755425 3.676866 2.468748 3.870048 1.402780 2.811673 2.435006 0.000000 3.737660 2.496910 4.727282 2.865473 4.390277 2.440659 2.457549 1.416255 1.412783 0.000000 3.232214 5.800156 4.358802 2.532901 1.522911 3.232746 3.534106 4.740848 4.509536 5.149309 0.000000 1.419497 6.496444 1.244933 3.248829 3.364525 2.467287 4.540374 5.127846 3.412289 4.677288 3.875690 0.000000 4.572041 6.479268 5.623842 3.657310 2.549449 4.521415 4.364403 5.617442 5.730816 6.212356 1.355510 5.181458 0.000000 6.514342 1.464466 7.220502 4.913450 6.263918 5.109586 3.721786 2.451211 4.297447 2.886126 7.091204 7.393640 7.820254 0.000000 2.391396 7.910690 2.472636 4.565889 4.436566 3.753639 5.919709 6.521423 4.624165 5.980389 4.538312 1.512011 5.717002 8.779052 0.000000 4.024533 4.862873 4.204061 2.163108 1.104457 3.461370 2.639737 4.052357 4.626760 4.876270 2.158849 4.343900 2.662903 6.287806 5.442356 0.000000 2.813715 5.660949 2.644107 2.158259 1.108364 2.810778 3.320073 4.530408 4.161701 4.878053 2.161394 2.734138 3.207536 6.940951 3.755370 1.774552 0.000000 4.653212 2.549337 5.151544 2.178114 2.769230 3.421293 1.094664 2.162578 3.905969 3.435995 3.729919 5.348445 4.263271 4.010841 6.703395 2.404688 3.614986 0.000000 2.623632 4.668864 3.904944 3.449059 4.732402 2.159715 3.905879 3.435099 1.094484 2.183577 5.240840 3.499564 6.500669 4.975052 4.482094 5.582491 4.884963 5.000308 0.000000 4.602193 2.796657 5.560549 3.958705 5.483471 3.426780 3.458165 2.196982 2.171336 1.093347 6.204226 5.514847 7.248987 2.592490 6.754470 5.952353 5.949842 4.348463 2.509038 0.000000 2.660744 6.159066 4.227268 2.819463 2.231503 3.015554 3.975939 4.974722 4.231509 5.088460 1.099591 3.456988 2.127327 7.322617 3.895729 3.119022 2.630166 4.412984 4.773626 6.083584 0.000000 5.120389 7.289419 6.393803 4.544286 3.547880 5.231145 5.268708 6.428137 6.386268 6.926270 2.142875 5.792307 1.095941 8.570983 6.106208 3.755916 4.138468 5.216279 7.061605 7.919294 2.474167 0.000000 5.331738 6.469708 6.088225 3.996489 2.815637 5.095491 4.456799 5.783827 6.282653 6.589287 2.146503 5.843979 1.097444 7.875686 6.504894 2.471276 3.491254 4.089134 7.152750 7.632854 3.115681 1.867410 0.000000 6.502256 2.133912 7.526415 5.152426 6.550172 5.169446 4.095459 2.777179 4.225323 2.871607 7.181561 7.525640 7.909152 1.107639 8.815801 6.701426 7.278556 4.512828 4.771025 2.380875 7.280116 8.549181 8.079871 0.000000 7.511975 2.048178 8.142778 5.730311 6.974573 6.086672 4.428083 3.327917 5.363159 3.958788 7.805490 8.371787 8.409136 1.099789 9.780491 6.851627 7.694100 4.475181 6.070923 3.686130 8.133741 9.165248 8.347455 1.804391 0.000000 6.517841 2.133272 6.973796 5.144478 6.550104 5.162605 4.088995 2.773922 4.223119 2.873243 7.512092 7.252988 8.370301 1.107544 8.652805 6.637880 7.076672 4.507671 4.771579 2.390762 7.694576 9.168761 8.460323 1.809990 1.804636 0.000000 3.341100 8.636335 2.638970 5.325468 5.101508 4.593111 6.652355 7.272907 5.433767 6.753277 5.342246 2.149136 6.472663 9.503130 1.099248 6.013463 4.250546 7.389856 5.271491 7.505816 4.818548 6.900181 7.175673 9.618759 10.491267 9.292697 0.000000 2.684845 8.191659 3.148287 4.651555 4.235930 4.053966 6.055477 6.816021 5.099537 6.419389 4.013614 2.153666 5.045874 9.163508 1.104548 5.227265 3.619784 6.740123 5.082970 7.269518 3.320912 5.306272 5.888470 9.172236 10.131137 9.160720 1.800107 0.000000 2.610723 8.151601 3.207705 5.044562 5.150611 3.995348 6.338575 6.750162 4.598945 6.007531 5.139913 2.158801 6.332213 8.880550 1.103033 6.212358 4.621289 7.220370 4.216962 6.655192 4.336517 6.622572 7.205057 8.797526 9.926659 8.731512 1.805448 1.777452 0.000000 C12H14O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:13,15,14,11,5,10,9,7,12,4,8,6,3,2,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:29OOO1C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s2s7;s6;s8s9;s5;s1s3;s11;s2;s12;s5;s5;s7;s9;s10;s11;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8475919 0.3698581 0.2844649 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6406 LenP2D= 21335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.89D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.135102490295 -690.095304976531 0.039797513764 -690.275053171919 -0.179748195388 -689.942159169256 0.332894002663 -690.405477340444 -0.463318171188 -690.427081904944 -0.021604564500 -690.428472870598 -0.001390965655 -690.428526432259 -0.000053561660 -690.428537746097 -0.000011313838 -690.428541186611 -0.000003440514 -690.428631428235 -0.000090241624 -690.428631536772 -0.000000108537 -690.428631549910 -0.000000013138 -690.428631673559 -0.000000123649 -690.428631695544 -0.000000021985 -690.428631695892 -0.000000000348 -690.428631695936 -0.000000000044 -690.428631695938 -0.000000000002 -690.428631696 18 6.870711516420e+02 -3.517576244640e+03 1.186864282723e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782534. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 2.78D+02 9.67D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 9.78D+01 2.38D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 3.36D-01 7.09D-02. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 1.58D-04 1.75D-03. 56 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 1.70D-08 1.07D-05. 5 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 7.14D-13 6.63D-08. 3 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 4.02D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 412 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.802 5.570 143.409 -4.117 9.679 96.853 287.726 0.078 258.391 -13.193 31.519 188.941 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1458S 2018-04-14T08:13:16.000+02:00 -18.81163 -18.79448 -18.76809 -10.03821 -9.96758 -9.96072 -9.95307 -9.92474 -9.91500 -9.91344 -9.91213 -9.90532 -9.90522 -9.90488 -9.88963 -1.01305 -0.97028 -0.94217 -0.78617 -0.72676 -0.70709 -0.68546 -0.67635 -0.63534 -0.61762 -0.56751 -0.55086 -0.51404 -0.49444 -0.47398 -0.45180 -0.44188 -0.41837 -0.41537 -0.41401 -0.41292 -0.39640 -0.38910 -0.38298 -0.37986 -0.36568 -0.36244 -0.34681 -0.34308 -0.33054 -0.32310 -0.32022 -0.30384 -0.28419 -0.27386 -0.26463 -0.23442 -0.22763 -0.22220 -0.19288 -0.05408 -0.04293 -0.02952 -0.01680 0.04146 0.05855 0.08693 0.09095 0.09353 0.11297 0.11768 0.12139 0.12715 0.13377 0.14303 0.14732 0.15165 0.16180 0.16620 0.16819 0.16971 0.17865 0.18697 0.18864 0.20137 0.21661 0.21942 0.22953 0.23791 0.24153 0.25933 0.26262 0.27427 0.27598 0.28119 0.28544 0.29479 0.29867 0.31574 0.32950 0.33372 0.34255 0.35229 0.35895 0.36522 0.36870 0.37908 0.38682 0.39552 0.40026 0.41177 0.42003 0.43268 0.44709 0.45509 0.46909 0.47859 0.49235 0.51030 0.52097 0.52875 0.53873 0.55733 0.56862 0.58573 0.60651 0.63153 0.64072 0.64967 0.66557 0.69802 0.72995 0.74451 0.75832 0.79209 0.80733 0.83287 0.85533 0.86306 0.86862 0.87965 0.90426 0.91753 0.97275 0.97986 1.00684 1.01469 1.03894 1.04296 1.05138 1.05800 1.06961 1.08662 1.10232 1.11852 1.13019 1.16181 1.17989 1.19712 1.25640 1.28239 1.30064 1.33892 1.37553 1.45560 1.67367 1.74111 1.80373 22.28111 22.36985 22.43103 22.51043 22.52994 22.58259 22.60382 22.64476 22.66495 22.69415 22.71269 22.78536 41.52889 41.53936 41.56640 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.302452 -0.267119 -0.209932 0.429850 -0.638999 0.242529 -0.547173 0.340121 -0.352047 -0.356504 -0.021389 0.234017 -0.590234 -0.537344 -0.747749 0.216758 0.249098 0.259161 0.242804 0.245007 0.241623 0.215471 0.214548 0.220504 0.245859 0.222089 0.248754 0.251743 0.251007 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C C C C C C C -0.302452 -0.267119 -0.209932 0.429850 -0.173142 0.242529 -0.288012 0.340121 -0.109243 -0.111498 0.220234 0.234017 -0.160215 0.151109 0.003755 0.00000 -3.17090142e-01 -3.97711403e-01 -8.11961849e-01 1.82801837e+02 5.57001999e+00 1.43408535e+02 -4.11733292e+00 9.67902648e+00 9.68525845e+01 -9.3125 -2.0289 -0.0007 -0.0007 -0.0004 7.7539 34.5411 45.8779 56.7862 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.5292 45.8544 56.7596 71.4769 76.1875 89.0867 97.0783 133.1949 175.8679 210.4190 242.0964 256.2498 286.2227 300.1001 351.1657 374.7611 410.4053 450.1579 465.8700 534.5289 539.1650 565.3308 582.7525 615.3864 658.7613 701.6147 723.5242 761.9476 807.0689 843.6032 877.0300 894.1574 925.2255 929.9964 934.1700 945.5656 989.4965 1003.1286 1011.5146 1040.0583 1079.7629 1107.9588 1112.4163 1142.7672 1158.7241 1174.5830 1184.8858 1197.0299 1248.0597 1267.2564 1284.0225 1296.8245 1383.3073 1383.9884 1421.3217 1429.0292 1439.0351 1452.6057 1454.0583 1467.1787 1467.9622 1474.6422 1483.0925 1586.5505 1625.6655 1657.1115 1673.0797 2959.0253 2981.1546 3007.9208 3046.6783 3053.2686 3084.9176 3096.3111 3106.9600 3125.6697 3144.4919 3151.9749 3155.7587 3174.1170 3194.2587 5.3800 4.0149 2.2642 2.7808 2.2961 1.8886 3.1033 2.8349 3.8558 3.0261 1.3044 3.2759 3.5957 3.6909 3.1624 4.6054 3.0074 3.7465 3.3991 2.6402 3.5668 3.5569 2.3192 4.2334 3.0724 4.6234 4.4548 3.1632 1.6524 4.4386 1.6583 2.4224 1.9352 1.6426 1.7216 1.5203 1.9950 2.5494 1.3148 1.6498 2.3507 1.9323 1.2596 1.4926 2.2389 1.4927 2.1855 1.6451 2.7938 1.5152 1.2932 1.3955 2.6638 1.8256 1.6244 1.5123 1.5004 1.0565 1.0500 1.0514 1.2025 1.1020 2.1093 6.9715 7.4779 4.7043 9.9992 1.0330 1.0632 1.0371 1.1039 1.0966 1.0600 1.0969 1.0946 1.0993 1.1013 1.0881 1.0918 1.0963 1.1143 0.0038 0.0050 0.0043 0.0084 0.0079 0.0088 0.0172 0.0296 0.0703 0.0789 0.0450 0.1267 0.1736 0.1958 0.2298 0.3811 0.2984 0.4473 0.4347 0.4444 0.6109 0.6698 0.4640 0.9446 0.7856 1.3409 1.3740 1.0820 0.6341 1.8611 0.7515 1.1411 0.9761 0.8370 0.8852 0.8009 1.1509 1.5115 0.7926 1.0515 1.6147 1.3976 0.9184 1.1485 1.7711 1.2134 1.8079 1.3889 2.5640 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