Gaussian 09 GINC-KIMIK2125 CBGUSER 000077066 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.11649999999997 0 1 AuxInfo=1/0/N:13,12,10,8,9,6,7,3,5,4,11,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:25OO1CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s6;s7;s8s9;s1s2;s11;s12;s3;s3;s5;s5;s6;s7;s8;s9;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6376.inp" -scrdir="/scratch/" chk=000077066.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000077066 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 5 11 11 4 5 14 15 6 7 16 17 8 18 9 19 10 20 10 21 22 12 13 23 24 25 1.4219 1.3643 1.2208 1.4916 1.5316 1.0979 1.0971 1.3949 1.395 1.0962 1.0968 1.3949 1.0868 1.3948 1.0868 1.3948 1.0861 1.3949 1.086 1.086 1.4776 1.3361 1.0844 1.085 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 5 5 14 3 3 6 1 1 1 3 3 16 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 1 1 2 11 11 13 12 12 24 1 3 3 3 3 3 3 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 11 5 14 15 14 15 15 6 7 7 3 16 17 16 17 17 8 18 18 9 19 19 10 20 20 10 21 21 9 22 22 2 12 12 13 23 23 24 25 25 115.8169 112.9651 108.9945 109.9295 109.2837 109.4158 106.0125 120.0076 119.9994 119.993 109.558 109.3709 109.5101 109.1616 110.2448 108.9772 119.9985 120.7022 119.2991 120.0027 120.79 119.2073 120.0073 120.0056 119.9871 120.0028 120.0042 119.9931 119.9957 120.0057 119.9986 126.6439 107.9935 125.3625 120.0476 119.1479 120.8046 120.009 122.5298 117.4613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 5 5 5 5 14 14 15 15 4 4 4 14 14 14 15 15 15 3 3 7 7 3 3 6 6 4 4 18 18 4 4 19 19 6 6 20 20 7 7 21 21 1 1 2 2 11 11 23 23 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 5 5 5 11 11 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 3 16 17 2 12 6 7 6 7 6 7 1 16 17 1 16 17 1 16 17 8 18 8 18 9 19 9 19 10 20 10 20 10 21 10 21 9 22 9 22 8 22 8 22 13 23 13 23 24 25 24 25 179.9979 -60.3892 58.9695 0.0081 -179.9148 -90.0103 90.0023 148.3085 -31.6789 32.5155 -147.4718 -61.4906 178.7681 59.0923 60.0275 -59.7138 -179.3896 175.6972 55.9559 -63.7199 -179.9893 0.1262 -0.0019 -179.8865 -179.9951 -0.0043 0.0175 -179.9917 -0.017 -179.9659 179.8692 -0.0797 -0.0143 179.9769 179.9948 -0.014 0.0203 -179.9808 179.9691 -0.032 -0.0046 179.9965 -179.9958 0.0053 179.9757 0.0124 0.0516 -179.9117 -179.984 0.0234 -0.0214 179.9861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4862 LenP2D= 16614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.01D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00165 0.00341 0.01064 0.01631 0.02054 0.02151 0.02157 0.02157 0.02157 0.02157 0.02158 0.02161 0.02166 0.02183 0.02915 0.02936 0.04073 0.04698 0.05418 0.05584 0.06038 0.09544 0.10854 0.13233 0.13664 0.15097 0.15975 0.15999 0.16000 0.16000 0.16007 0.16030 0.16074 0.19999 0.21991 0.22001 0.22010 0.22258 0.23426 0.24063 0.24840 0.24989 0.25820 0.29648 0.32232 0.33529 0.33987 0.34082 0.34311 0.34825 0.35183 0.35230 0.35273 0.35280 0.35299 0.35402 0.35476 0.36214 0.38108 0.42177 0.42690 0.46362 0.46467 0.46494 0.49422 0.57545 0.59881 0.86918 RFO step: Lambda=-1.41906701D-08. 1 2 3 0.00241279 0.00000233 0.00000000 0.00000130 0.00000001 0.00000001 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 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 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 2.81730 2.64841 2.37310 2.87823 2.90409 2.08996 2.09239 2.68069 2.68081 2.08973 2.08779 2.67148 2.07430 2.67019 2.07086 2.67178 2.07112 2.67310 2.07129 2.07087 2.80854 2.56630 2.06901 2.06903 2.07183 2.01961 1.98705 1.93286 1.91711 1.88798 1.86629 1.86764 2.10297 2.11089 2.06916 1.87514 1.88715 1.89684 1.94903 1.95987 1.89384 2.11020 2.08518 2.08779 2.10713 2.08047 2.09555 2.09517 2.09271 2.09529 2.09848 2.09146 2.09325 2.08623 2.09838 2.09858 2.14895 1.91914 2.21509 2.11413 2.03251 2.13655 2.12216 2.09978 2.06124 3.09526 -1.08182 0.97067 0.00836 -3.13456 -1.63689 1.48519 2.51441 -0.64670 0.45522 -2.70588 -1.21950 2.99712 0.86525 0.93694 -1.12962 3.02168 2.94310 0.87654 -1.25534 3.11939 -0.02763 -0.00315 3.13301 -3.12081 0.01186 0.00164 3.13431 0.00288 3.13855 -3.13327 0.00239 0.00013 -3.14047 -3.13246 0.01013 -0.00105 3.13756 -3.13670 0.00190 -0.00045 -3.13905 3.14016 0.00155 -3.13545 0.00887 0.00475 -3.13411 -3.13956 0.00095 -0.00086 3.13965 0.00003 -0.00008 0.00005 0.00000 -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 0.00001 0.00000 0.00000 0.00000 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 0.00000 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 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 -0.00016 0.00003 0.00003 -0.00006 0.00000 0.00003 0.00000 0.00003 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00007 -0.00001 0.00001 0.00002 0.00001 -0.00004 0.00015 -0.00001 -0.00011 0.00005 -0.00010 0.00002 0.00002 -0.00002 0.00000 0.00008 -0.00008 -0.00010 0.00002 0.00002 0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00005 0.00004 -0.00009 -0.00003 0.00004 -0.00001 0.00002 0.00006 -0.00007 0.00145 0.00148 0.00143 -0.00014 -0.00014 -0.00251 -0.00236 -0.00268 -0.00252 -0.00262 -0.00246 -0.00009 -0.00006 -0.00015 0.00003 0.00006 -0.00003 0.00002 0.00005 -0.00004 0.00014 0.00015 -0.00002 0.00000 -0.00014 -0.00017 0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00004 -0.00003 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 -0.00018 -0.00016 -0.00018 -0.00017 0.00000 0.00002 -0.00002 0.00000 -0.00004 -0.00009 0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00000 0.00002 -0.00004 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00004 0.00035 0.00037 0.00037 -0.00003 -0.00002 0.00016 0.00018 0.00020 0.00021 0.00022 0.00024 -0.00014 -0.00015 -0.00017 -0.00016 -0.00017 -0.00019 -0.00020 -0.00021 -0.00022 0.00003 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00006 0.00001 -0.00005 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00008 0.00004 0.00001 -0.00002 -0.00005 -0.00002 -0.00004 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00004 0.00002 -0.00002 0.00018 -0.00024 0.00006 0.00004 -0.00007 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00006 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00017 -0.00001 -0.00009 0.00001 -0.00007 -0.00001 0.00002 -0.00001 -0.00001 0.00007 -0.00007 -0.00012 0.00005 0.00002 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00004 0.00008 -0.00013 -0.00002 0.00004 -0.00002 0.00002 0.00002 -0.00003 0.00179 0.00185 0.00180 -0.00017 -0.00017 -0.00235 -0.00218 -0.00248 -0.00231 -0.00240 -0.00222 -0.00023 -0.00021 -0.00032 -0.00013 -0.00011 -0.00022 -0.00018 -0.00016 -0.00027 0.00017 0.00017 0.00000 0.00000 -0.00015 -0.00017 0.00002 0.00000 -0.00003 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00017 -0.00016 -0.00016 -0.00016 0.00000 -0.00002 0.00000 -0.00002 2.81749 2.64817 2.37317 2.87826 2.90402 2.08997 2.09241 2.68068 2.68084 2.08972 2.08779 2.67150 2.07430 2.67018 2.07085 2.67177 2.07112 2.67312 2.07129 2.07087 2.80860 2.56629 2.06902 2.06904 2.07183 2.01960 1.98722 1.93285 1.91702 1.88799 1.86622 1.86763 2.10299 2.11089 2.06915 1.87520 1.88708 1.89673 1.94908 1.95989 1.89388 2.11021 2.08518 2.08778 2.10712 2.08047 2.09556 2.09517 2.09270 2.09530 2.09850 2.09145 2.09324 2.08622 2.09838 2.09858 2.14900 1.91923 2.21496 2.11411 2.03255 2.13653 2.12218 2.09980 2.06121 3.09706 -1.07997 0.97247 0.00819 -3.13473 -1.63925 1.48301 2.51193 -0.64900 0.45282 -2.70811 -1.21973 2.99691 0.86492 0.93681 -1.12973 3.02147 2.94292 0.87638 -1.25561 3.11955 -0.02746 -0.00315 3.13302 -3.12096 0.01169 0.00166 3.13431 0.00286 3.13856 -3.13331 0.00239 0.00013 -3.14048 -3.13245 0.01013 -0.00101 3.13757 -3.13670 0.00188 -0.00047 -3.13905 3.14014 0.00156 -3.13561 0.00871 0.00459 -3.13427 -3.13955 0.00094 -0.00086 3.13963 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000010 0.008133 0.002413 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.624795e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 5 11 11 4 5 14 15 6 7 16 17 8 18 9 19 10 20 10 21 22 12 13 23 24 25 1.4909 1.4015 1.2558 1.5231 1.5368 1.106 1.1072 1.4186 1.4186 1.1058 1.1048 1.4137 1.0977 1.413 1.0959 1.4138 1.096 1.4145 1.0961 1.0959 1.4862 1.358 1.0949 1.0949 1.0964 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 4 4 4 5 5 14 3 3 6 1 1 1 3 3 16 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 1 1 2 11 11 13 12 12 24 1 3 3 3 3 3 3 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 11 5 14 15 14 15 15 6 7 7 3 16 17 16 17 17 8 18 18 9 19 19 10 20 20 10 21 21 9 22 22 2 12 12 13 23 23 24 25 25 115.7153 113.8498 110.7448 109.8422 108.1735 106.9304 107.0082 120.4913 120.9453 118.5543 107.4374 108.1259 108.681 111.6714 112.2925 108.5088 120.9057 119.4721 119.6215 120.7297 119.2023 120.0661 120.0442 119.9035 120.0515 120.234 119.8316 119.9344 119.532 120.228 120.2397 123.1259 109.9589 126.9152 121.1305 116.4542 122.4151 121.5908 120.3087 118.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 5 5 5 5 14 14 15 15 4 4 4 14 14 14 15 15 15 3 3 7 7 3 3 6 6 4 4 18 18 4 4 19 19 6 6 20 20 7 7 21 21 1 1 2 2 11 11 23 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 5 5 5 11 11 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 3 16 17 2 12 6 7 6 7 6 7 1 16 17 1 16 17 1 16 17 8 18 8 18 9 19 9 19 10 20 10 20 10 21 10 21 9 22 9 22 8 22 8 22 13 23 13 23 24 25 24 177.3456 -61.9838 55.6154 0.4792 -179.5972 -93.7871 85.0948 144.0651 -37.0529 26.0823 -155.0358 -69.8721 171.7225 49.5749 53.6828 -64.7227 173.1298 168.6272 50.2218 -71.9257 178.7277 -1.5832 -0.1806 179.5085 -178.809 0.6795 0.0941 179.5827 0.1653 179.8257 -179.5234 0.1371 0.0076 -179.9356 -179.4765 0.5802 -0.0599 179.7689 -179.7198 0.109 -0.0255 -179.8544 179.9176 0.0888 -179.6478 0.5085 0.2722 -179.5715 -179.8834 0.0545 -0.0492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 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0.19071 1.43636 -0.17780 -0.13032 0.18282 0.09955 0.14361 0.07683 0.05955 0.30074 0.12224 -0.36026 0.81350 -1.80292 -0.41686 -0.16082 0.50719 -0.40230 0.16614 -0.04924 -0.48955 0.40745 -0.06977 -0.55788 0.31737 0.59683 0.31986 -0.28732 0.61841 -0.17702 0.19181 -0.36827 1.43724 0.35762 2.30703 0.44694 0.70109 0.41226 -0.03728 -0.21930 -0.19148 0.30268 0.26045 0.27176 -0.12001 -0.20124 -0.38609 0.60203 -0.24120 -0.28450 0.93264 0.30124 0.05402 0.25529 -0.14504 0.22781 -0.09558 -0.06614 -0.38348 0.05798 -0.06647 -0.44542 0.17839 -0.84250 -2.13466 -1.83557 -0.65325 -1.96570 0.75871 -1.61385 -0.22336 0.35704 0.55858 -0.03093 -0.06991 -0.04739 0.01198 0.00712 0.02513 -0.01114 0.04491 -0.03532 0.02910 0.00015 0.05582 0.02650 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 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 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 1.13231 0.85931 0.94838 0.88064 1.09010 1.13492 1.23413 0.23666 0.29422 0.42789 1.13247 0.85921 0.97521 0.83445 1.18381 1.17756 1.04120 0.37624 0.32587 0.31806 1.17419 0.81413 0.72206 0.69129 0.87354 0.91767 0.92023 0.09197 0.18875 0.20220 1.17435 0.81397 0.75943 0.34431 0.84717 0.90283 0.86020 0.01407 -0.16561 -0.05889 1.17432 0.81418 0.74825 0.58604 0.89071 0.76474 0.96619 0.07899 0.05907 0.18623 1.17435 0.81403 0.75202 0.53210 0.85184 0.92175 0.86307 0.13892 0.22003 0.16388 1.17436 0.81401 0.75498 0.52367 0.85591 0.90458 0.87233 0.18315 0.06206 0.24082 1.17438 0.81412 0.75654 0.50178 0.85324 0.90410 0.86742 0.17319 -0.00550 0.19031 1.17438 0.81411 0.75623 0.50590 0.84369 0.92272 0.85860 0.09481 0.16249 0.10473 1.17438 0.81414 0.75537 0.51580 0.85592 0.91315 0.85743 0.17301 0.08693 0.09942 1.17453 0.81403 0.80962 0.17857 0.79974 0.91266 0.78359 0.08013 0.06157 0.12404 1.17441 0.81408 0.76544 0.47183 0.91655 0.87737 0.82935 0.06994 0.11380 0.20385 1.17447 0.81420 0.76665 0.57807 0.90187 0.92261 0.78390 0.12254 0.21095 0.21329 0.51520 0.26084 0.51456 0.26948 0.51784 0.25011 0.51625 0.24766 0.52123 0.24128 0.52024 0.23748 0.52099 0.24916 0.52108 0.24936 0.52069 0.24700 0.51571 0.23024 0.51737 0.25628 0.51228 0.23413 0.9912 0.7069 1.0605 1.6145 -78.1417 -68.2098 -76.2475 -6.6825 -6.6644 0.3225 -3.9420 5.9899 -2.0478 -6.6825 -6.6644 0.3225 -2.9647 3.3884 0.6789 4.2986 44.7501 -11.9386 9.8582 -0.6519 7.4505 8.4184 -3117.3016 -706.9417 -310.7957 -91.0699 -70.4769 1.4799 9.4642 -3.7192 0.9814 -596.2156 -589.7835 -176.7599 -24.5140 -14.6548 0.8782 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:13,12,10,8,9,6,7,3,5,4,11,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:25OO1CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s6;s7;s8s9;s1s2;s11;s12;s3;s3;s5;s5;s6;s7;s8;s9;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337676 0.000000 2.440790 4.255260 0.000000 3.058877 4.968299 1.523092 0.000000 1.490852 2.750136 1.536781 2.564049 0.000000 4.201721 5.746546 2.554354 1.418558 3.449746 0.000000 3.232940 5.353440 2.560167 1.418626 3.379809 2.438981 0.000000 5.191070 6.718912 3.858593 2.463914 4.684833 1.413688 2.822952 0.000000 4.440945 6.385073 3.860460 2.461229 4.632287 2.818887 1.413002 2.443664 0.000000 5.294036 7.005592 4.373096 2.850174 5.174939 2.449261 2.451610 1.413846 1.414546 0.000000 1.401479 1.255791 3.740783 4.330420 2.449482 5.321621 4.451220 6.229717 5.502920 6.312012 0.000000 2.365365 2.455168 4.791374 5.165616 3.746969 6.258688 4.882554 6.979298 5.774643 6.770549 1.486213 0.000000 3.641482 2.946833 6.081638 6.460431 4.912823 7.477266 6.175020 8.145189 6.966530 7.918366 2.477895 1.358027 0.000000 2.603588 4.641730 1.105959 2.176296 2.155236 3.398883 2.744790 4.590627 4.126676 4.884516 3.951954 4.794002 6.116151 0.000000 3.378855 4.847764 1.107243 2.165792 2.139795 2.673886 3.430924 4.072019 4.603724 4.863838 4.559666 5.742156 6.984645 1.779192 0.000000 2.114551 2.731177 2.199935 3.519758 1.105839 4.350262 4.382002 5.662694 5.686060 6.231785 2.724041 4.079588 5.120331 2.546091 2.434568 0.000000 2.120940 2.657394 2.206902 2.784323 1.104813 3.264489 3.703389 4.406362 4.740490 5.037506 2.685783 4.056970 5.084995 3.094476 2.585697 1.794207 0.000000 4.606033 5.865914 2.754824 2.179307 3.540212 1.097670 3.435052 2.176549 3.916529 3.441139 5.652119 6.770525 7.950255 3.707517 2.449403 4.250595 3.226812 0.000000 2.882432 5.146333 2.758777 2.174937 3.406612 3.431512 1.095850 3.918779 2.179218 3.444265 4.083726 4.291476 5.602709 2.565119 3.768612 4.298239 3.969586 4.339768 0.000000 6.134898 7.472124 4.731531 3.453388 5.504842 2.178203 3.918922 1.095990 3.438772 2.179937 7.104832 7.916858 9.034275 5.530729 4.764217 6.427835 5.089747 2.502630 5.014752 0.000000 4.978823 6.931506 4.735689 3.450996 5.425837 3.914956 2.176886 3.437957 1.096078 2.179382 5.942044 5.944889 7.065658 4.838908 5.560649 6.465361 5.598389 5.012597 2.507288 4.346370 0.000000 6.287791 7.924633 5.468944 3.946026 6.235381 3.443570 3.445219 2.181719 2.182475 1.095855 7.230974 7.585654 8.666145 5.960756 5.939120 7.303074 6.040583 4.347007 4.350361 2.514394 2.513394 0.000000 2.475426 3.373498 4.690226 4.909500 3.965625 6.106269 4.366116 6.736022 5.206781 6.349746 2.203944 1.094873 2.153382 4.531247 5.731331 4.430947 4.427781 6.755497 3.618708 7.739615 5.235696 7.133413 0.000000 4.510214 4.040875 6.930040 7.212620 5.870949 8.267050 6.748781 8.836519 7.432685 8.460075 3.485811 2.144949 1.094882 6.876057 7.886555 6.116918 6.088081 8.824779 6.092833 9.749299 7.376234 9.134049 2.518500 0.000000 4.054942 2.665747 6.439897 6.916832 5.104031 7.825566 6.819890 8.551309 7.640107 8.470218 2.699391 2.132843 1.096365 6.588588 7.235628 5.178764 5.128241 8.172717 6.354371 9.368831 7.843263 9.234761 3.121053 1.879255 0.000000 1.5315581 0.3751260 0.3335970 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= 150 150 150 151 151 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4839 LenP2D= 16468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.13D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -575.781962239306 -575.865121173935 -0.083158934629 -575.916696688198 -0.051575514264 -575.539699866915 0.376996821283 -576.002984782613 -0.463284915697 -576.035114765504 -0.032129982891 -576.036665433105 -0.001550667601 -576.036704867783 -0.000039434679 -576.036714503392 -0.000009635609 -576.036695925352 0.000018578040 -576.036696001166 -0.000000075814 -576.036696113292 -0.000000112126 -576.036696207960 -0.000000094667 -576.036696218991 -0.000000011031 -576.036696220030 -0.000000001039 -576.036696220049 -0.000000000018 -576.036696220066 -0.000000000018 -576.036696220 17 5.740294517222e+02 -2.804775862793e+03 9.239669593847e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181844. IVT= 91904 IEndB= 91904 NGot= 4160749568 MDV= 4089429585 LenX= 4089429585 LenY= 4089405428 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.89954162e-01 2.78116678e-01 4.17230805e-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 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 0.009786507 0.014048273 0.013217614 -0.018157234 -0.038322332 -0.027706635 -0.005765108 -0.001825580 0.007527581 -0.004646360 -0.008090837 0.004126111 0.018997211 -0.030165346 -0.000977393 0.003986035 -0.003960244 -0.007567791 -0.001580168 0.008424184 0.006785370 0.006753652 -0.002294393 -0.009679568 -0.000276656 0.009923257 0.004777235 0.008734935 0.009414550 -0.004555734 0.000325554 0.045137106 0.020743334 0.006534549 -0.003012054 0.002475686 -0.016255389 0.012398160 -0.003008685 -0.003950719 -0.000306883 0.005424000 -0.001460645 -0.006541447 -0.003227857 -0.005498258 -0.005947460 -0.000755874 -0.000628999 -0.002454955 -0.006262053 -0.001040399 -0.006924089 -0.001665067 -0.004697104 -0.001078086 0.004309375 0.004402519 -0.001260258 -0.005110477 0.000396295 0.006144081 0.003010453 0.004567174 0.004714604 -0.002168385 0.006657628 0.001005930 0.003863643 -0.004087230 0.006748408 0.000852666 -0.003097791 -0.005774587 -0.004427548 0.045137106 0.010800626 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -576.047855675022 -576.048108737780 -0.000253062758 -576.048109005576 -0.000000267795 -576.048109365800 -0.000000360225 -576.048094886393 0.000014479407 -576.048094629414 0.000000256979 -576.048095046479 -0.000000417066 -576.048095097605 -0.000000051126 -576.048095122058 -0.000000024453 -576.048095123019 -0.000000000960 -576.048095123064 -0.000000000045 -576.048095123072 -0.000000000008 -576.048095123 12 5.731390171017e+02 -2.775690347020e+03 9.100487180749e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181844. IVT= 91904 IEndB= 91904 NGot= 4160749568 MDV= 4089429585 LenX= 4089429585 LenY= 4089405428 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.806316 -18.758141 -10.028089 -9.958114 -9.927694 -9.922757 -9.915188 -9.911239 -9.905773 -9.904987 -9.904653 -9.904574 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0.910313 0.917714 0.934526 0.950827 0.972571 1.026882 1.033484 1.056063 1.102285 1.106535 1.114524 1.135962 1.158598 1.175003 1.196933 1.242701 1.313882 1.337549 1.359524 1.491900 1.652168 1.754458 22.301064 22.318302 22.495766 22.501218 22.554862 22.558539 22.637687 22.659146 22.668231 22.675857 22.778712 41.508158 41.550211 29.115583 29.117248 15.957634 15.959086 15.955247 15.956674 15.956036 15.956101 15.956026 15.955776 15.955422 15.956290 15.955000 2.483236 2.808162 1.482195 1.583796 1.554598 1.604016 1.655948 1.626611 1.559747 1.429971 1.450209 1.673509 1.232610 1.007994 1.213945 1.616669 1.370355 1.415926 1.821432 1.371501 1.204165 1.378824 1.345255 1.321789 1.315495 1.202988 1.723758 1.391680 1.646521 1.725072 1.835421 2.316426 1.243002 1.204558 1.741039 1.381222 1.412800 1.958879 2.198211 1.370451 1.153169 1.533197 1.245001 1.166993 1.231126 1.091260 1.213322 1.173871 1.766375 1.338742 1.251378 1.510664 1.220978 1.404714 1.284817 1.687926 0.923269 1.506719 1.257600 1.169783 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80632 -18.75814 -10.02809 -9.95811 -9.92769 -9.92276 -9.91519 -9.91124 -9.90577 -9.90499 -9.90465 -9.90457 -9.90192 -1.00512 -0.92809 -0.77760 -0.73292 -0.71514 -0.67218 -0.66440 -0.60618 -0.55863 -0.54479 -0.52084 -0.49664 -0.46444 -0.46033 -0.43315 -0.41181 -0.40939 -0.40122 -0.39014 -0.37593 -0.37118 -0.36804 -0.34666 -0.34405 -0.33705 -0.31624 -0.30596 -0.29613 -0.29396 -0.25737 -0.25540 -0.22918 -0.22384 -0.21863 -0.09244 -0.03687 -0.03631 0.02169 0.05656 0.08572 0.09518 0.10004 0.10742 0.11696 0.12311 0.13043 0.13805 0.14622 0.14827 0.15828 0.16040 0.17231 0.18358 0.19135 0.20719 0.21363 0.21762 0.22935 0.24077 0.25054 0.26567 0.26844 0.28362 0.28530 0.29218 0.30173 0.31657 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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 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 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 1.13242 0.85925 0.95154 0.90543 1.07470 1.12008 1.21529 0.26166 0.32887 0.43173 1.13254 0.85916 0.97720 0.85244 1.19427 1.14436 1.03579 0.40705 0.34002 0.30739 1.17423 0.81416 0.72141 0.69923 0.86664 0.90760 0.91439 0.09091 0.19048 0.19960 1.17442 0.81402 0.75766 0.38545 0.84709 0.89576 0.83140 -0.00867 -0.17398 -0.00110 1.17445 0.81415 0.75030 0.61152 0.86719 0.75669 0.94866 0.07819 0.08184 0.17219 1.17440 0.81407 0.75205 0.55022 0.85315 0.92056 0.83537 0.12368 0.21413 0.17643 1.17441 0.81405 0.75442 0.54640 0.86309 0.89935 0.84558 0.17952 0.05259 0.24191 1.17442 0.81416 0.75610 0.51648 0.85968 0.90127 0.84126 0.16987 -0.01027 0.19987 1.17442 0.81415 0.75583 0.52018 0.84725 0.92272 0.83251 0.07495 0.15603 0.13049 1.17442 0.81418 0.75517 0.53261 0.85994 0.90991 0.83241 0.15766 0.07136 0.13357 1.17464 0.81405 0.81073 0.21551 0.78351 0.87878 0.78418 0.08418 0.06893 0.11563 1.17444 0.81414 0.76456 0.48096 0.90068 0.85485 0.84736 0.06969 0.11643 0.18693 1.17451 0.81424 0.76638 0.59438 0.88163 0.89172 0.81183 0.12530 0.20840 0.20611 0.50990 0.26172 0.51059 0.28038 0.51296 0.25413 0.51105 0.24607 0.51646 0.25524 0.51552 0.24501 0.51622 0.25926 0.51628 0.26007 0.51599 0.25651 0.51074 0.24139 0.51181 0.26049 0.50678 0.24575 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 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 -0.280984 -0.250201 -0.578659 0.477954 -0.255178 -0.414062 -0.371288 -0.222836 -0.228516 -0.241222 0.269865 -0.210043 -0.474495 0.228380 0.209027 0.232910 0.242876 0.228302 0.239469 0.224523 0.223650 0.227495 0.247862 0.227699 0.247473 0.00000 2.92189767e-01 2.81468108e-01 4.60517667e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7427 0.7154 1.1705 1.5600 -75.6583 -67.3406 -77.9842 -7.3535 -7.7807 0.5700 -1.9973 6.3204 -4.3232 -7.3535 -7.7807 0.5700 -10.8982 -0.0405 1.7491 1.8717 47.0628 -12.2208 8.2469 0.0462 7.4879 6.9227 -3265.3163 -711.4106 -305.2223 -94.8053 -70.5353 27.5649 5.3015 20.8081 -7.9080 -618.1964 -636.1080 -177.8149 -20.0276 -12.0618 2.2916 0 -576.0480951 7.366E-9 2.122E-5 -1.4849179,4.6990827,-3.2141647,-5.4671651,-5.7847489,0.4237934 C01 [X(C11H12O2)] 0.2921898 0.2814681 0.4605177 @ -0.000086215 0.000035994 -0.000039416 -0.000028052 -0.000022168 -0.000031401 -0.000019462 0.000009232 -0.000001028 0.000005431 0.000000132 -0.000001917 0.000028806 -0.000033311 0.000004533 -0.000002078 -0.000001380 0.000002032 -0.000000629 -0.000001328 0.000000060 0.000001553 -0.000001933 0.000001269 0.000002311 -0.000001121 -0.000001388 -0.000000463 -0.000001832 -0.000003738 0.000109295 0.000003683 0.000078850 -0.000014481 0.000008417 -0.000005103 0.000005963 -0.000000716 0.000002690 0.000002876 0.000001312 0.000001485 -0.000000278 -0.000005054 -0.000001502 -0.000005030 0.000003872 0.000002179 -0.000002245 0.000003823 0.000000925 -0.000001612 -0.000002907 -0.000000693 0.000000378 0.000001057 -0.000001509 -0.000000579 -0.000003865 -0.000001587 0.000001569 0.000000138 -0.000002167 0.000001531 -0.000001896 -0.000003071 0.000001951 0.000004287 0.000001656 -0.000000137 0.000004146 -0.000000603 -0.000000404 0.000001420 -0.000000558 164.11649999999997 AuxInfo=1/0/N:13,12,10,8,9,6,7,3,5,4,11,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:25OO1CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s6;s7;s8s9;s1s2;s11;s12;s3;s3;s5;s5;s6;s7;s8;s9;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000077066 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:13,12,10,8,9,6,7,3,5,4,11,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:25OO1CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s6;s7;s8s9;s1s2;s11;s12;s3;s3;s5;s5;s6;s7;s8;s9;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3377.inp" -scrdir="/scratch/" chk=000077066-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 000077066 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000113 0.000028 0.094673 0.034607 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.170282e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 716.4545154219 154 360 154 47 47 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 25 25 25 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 0 164.11649999999997 AuxInfo=1/0/N:13,12,10,8,9,6,7,3,5,4,11,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:25OO1CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s6;s7;s8s9;s1s2;s11;s12;s3;s3;s5;s5;s6;s7;s8;s9;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337676 0.000000 2.440790 4.255260 0.000000 3.058878 4.968299 1.523092 0.000000 1.490852 2.750136 1.536781 2.564049 0.000000 4.201722 5.746546 2.554354 1.418558 3.449746 0.000000 3.232940 5.353440 2.560167 1.418626 3.379809 2.438981 0.000000 5.191071 6.718911 3.858593 2.463913 4.684833 1.413687 2.822952 0.000000 4.440945 6.385073 3.860461 2.461230 4.632287 2.818887 1.413003 2.443664 0.000000 5.294036 7.005592 4.373096 2.850174 5.174939 2.449261 2.451610 1.413846 1.414546 0.000000 1.401479 1.255792 3.740784 4.330421 2.449482 5.321622 4.451220 6.229717 5.502921 6.312012 0.000000 2.365364 2.455167 4.791374 5.165616 3.746968 6.258689 4.882554 6.979298 5.774643 6.770549 1.486212 0.000000 3.641482 2.946833 6.081638 6.460431 4.912822 7.477266 6.175019 8.145188 6.966530 7.918366 2.477894 1.358027 0.000000 2.603588 4.641730 1.105959 2.176296 2.155237 3.398883 2.744790 4.590627 4.126677 4.884516 3.951954 4.794003 6.116151 0.000000 3.378855 4.847764 1.107244 2.165791 2.139795 2.673887 3.430924 4.072019 4.603724 4.863838 4.559666 5.742156 6.984645 1.779191 0.000000 2.114551 2.731176 2.199936 3.519758 1.105839 4.350263 4.382003 5.662694 5.686060 6.231786 2.724041 4.079587 5.120331 2.546092 2.434569 0.000000 2.120940 2.657394 2.206902 2.784323 1.104813 3.264489 3.703389 4.406361 4.740491 5.037506 2.685784 4.056970 5.084995 3.094476 2.585697 1.794206 0.000000 4.606033 5.865913 2.754824 2.179307 3.540212 1.097670 3.435052 2.176548 3.916529 3.441139 5.652119 6.770525 7.950254 3.707516 2.449403 4.250595 3.226812 0.000000 2.882432 5.146332 2.758777 2.174937 3.406611 3.431512 1.095850 3.918779 2.179219 3.444265 4.083726 4.291476 5.602708 2.565119 3.768612 4.298239 3.969586 4.339768 0.000000 6.134898 7.472123 4.731532 3.453388 5.504842 2.178203 3.918923 1.095990 3.438772 2.179937 7.104832 7.916858 9.034275 5.530729 4.764217 6.427835 5.089746 2.502630 5.014752 0.000000 4.978823 6.931506 4.735689 3.450996 5.425836 3.914955 2.176886 3.437956 1.096077 2.179381 5.942044 5.944890 7.065658 4.838908 5.560649 6.465361 5.598389 5.012597 2.507288 4.346370 0.000000 6.287791 7.924633 5.468944 3.946026 6.235381 3.443570 3.445219 2.181719 2.182474 1.095855 7.230974 7.585654 8.666144 5.960756 5.939121 7.303074 6.040583 4.347007 4.350361 2.514395 2.513393 0.000000 2.475426 3.373498 4.690226 4.909501 3.965625 6.106269 4.366116 6.736023 5.206781 6.349746 2.203943 1.094874 2.153382 4.531247 5.731331 4.430947 4.427781 6.755497 3.618708 7.739616 5.235697 7.133413 0.000000 4.510215 4.040875 6.930040 7.212621 5.870949 8.267050 6.748781 8.836519 7.432685 8.460076 3.485811 2.144949 1.094883 6.876058 7.886556 6.116918 6.088082 8.824779 6.092833 9.749299 7.376235 9.134050 2.518500 0.000000 4.054942 2.665747 6.439897 6.916833 5.104031 7.825567 6.819890 8.551310 7.640108 8.470219 2.699390 2.132843 1.096366 6.588589 7.235629 5.178764 5.128242 8.172717 6.354371 9.368831 7.843263 9.234761 3.121053 1.879256 0.000000 C11H12O2 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 0 164.11649999999997 AuxInfo=1/0/N:13,12,10,8,9,6,7,3,5,4,11,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:25OO1CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s6;s7;s8s9;s1s2;s11;s12;s3;s3;s5;s5;s6;s7;s8;s9;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5315582 0.3751260 0.3335970 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= 5253 NPrTT= 26874 LenC2= 4839 LenP2D= 16468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.13D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -575.807988938261 -575.880445280503 -0.072456342242 -575.901369406799 -0.020924126296 -575.645697884722 0.255671522077 -576.029312921772 -0.383615037050 -576.046179002606 -0.016866080834 -576.048062631944 -0.001883629338 -576.048146356656 -0.000083724711 -576.048157829501 -0.000011472845 -576.048159421445 -0.000001591944 -576.048088405267 0.000071016178 -576.048088572189 -0.000000166923 -576.048088559814 0.000000012375 -576.048088610648 -0.000000050833 -576.048088615187 -0.000000004539 -576.048088615481 -0.000000000294 -576.048088615533 -0.000000000052 -576.048088615538 -0.000000000005 -576.048088616 18 5.731390622686e+02 -2.775690429590e+03 9.100487632841e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097399. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.45D-15 1.28D-09 XBig12= 2.27D+02 8.47D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.45D-15 1.28D-09 XBig12= 6.48D+01 2.34D+00. 75 vectors produced by pass 2 Test12= 6.45D-15 1.28D-09 XBig12= 2.44D-01 6.41D-02. 75 vectors produced by pass 3 Test12= 6.45D-15 1.28D-09 XBig12= 7.44D-05 8.57D-04. 48 vectors produced by pass 4 Test12= 6.45D-15 1.28D-09 XBig12= 1.20D-08 1.28D-05. 4 vectors produced by pass 5 Test12= 6.45D-15 1.28D-09 XBig12= 1.09D-12 1.11D-07. 3 vectors produced by pass 6 Test12= 6.45D-15 1.28D-09 XBig12= 3.38D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 355 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.742 -5.413 127.570 -9.686 8.063 86.596 237.867 -5.523 244.832 -20.160 29.375 166.770 (Enter /mnt/data/applications/G09/g09/l716.exe) PT951.400S Fri Jun 9 23:07:00 2017 -18.80632 -18.75815 -10.02810 -9.95811 -9.92770 -9.92276 -9.91518 -9.91123 -9.90577 -9.90498 -9.90465 -9.90457 -9.90191 -1.00513 -0.92810 -0.77760 -0.73292 -0.71514 -0.67218 -0.66440 -0.60618 -0.55864 -0.54479 -0.52084 -0.49664 -0.46444 -0.46033 -0.43315 -0.41181 -0.40939 -0.40122 -0.39014 -0.37593 -0.37117 -0.36804 -0.34665 -0.34405 -0.33705 -0.31623 -0.30595 -0.29613 -0.29396 -0.25737 -0.25540 -0.22919 -0.22383 -0.21863 -0.09244 -0.03686 -0.03631 0.02168 0.05656 0.08572 0.09519 0.10004 0.10741 0.11695 0.12311 0.13044 0.13805 0.14622 0.14827 0.15828 0.16040 0.17231 0.18359 0.19135 0.20719 0.21363 0.21763 0.22935 0.24078 0.25056 0.26567 0.26845 0.28364 0.28531 0.29218 0.30175 0.31657 0.32598 0.33800 0.34517 0.35266 0.35596 0.36712 0.37050 0.37130 0.37958 0.38805 0.40125 0.41066 0.41727 0.41890 0.43547 0.44152 0.46500 0.47079 0.48125 0.49425 0.50615 0.53571 0.54330 0.55718 0.57446 0.61368 0.61640 0.63590 0.66240 0.67873 0.71837 0.72911 0.74960 0.76108 0.82053 0.83075 0.87748 0.87899 0.89854 0.91032 0.91772 0.93453 0.95083 0.97258 1.02689 1.03353 1.05607 1.10230 1.10653 1.11453 1.13596 1.15860 1.17500 1.19693 1.24271 1.31388 1.33756 1.35954 1.49191 1.65217 1.75446 22.30106 22.31830 22.49576 22.50122 22.55487 22.55854 22.63769 22.65915 22.66824 22.67586 22.77872 41.50815 41.55020 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 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 -0.281008 -0.250186 -0.578598 0.478032 -0.255128 -0.414065 -0.371324 -0.222881 -0.228507 -0.241216 0.269850 -0.210106 -0.474445 0.228351 0.209007 0.232893 0.242870 0.228303 0.239441 0.224553 0.223637 0.227490 0.247884 0.227684 0.247469 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 -0.281008 -0.250186 -0.141240 0.478032 0.220634 -0.185762 -0.131883 0.001672 -0.004869 -0.013727 0.269850 0.037778 0.000709 0.00000 2.77458826e-01 3.10879465e-01 4.50490505e-01 1.47742101e+02 -5.41339654e+00 1.27569576e+02 -9.68561421e+00 8.06291106e+00 8.65957134e+01 -12.3781 -6.2652 -5.7895 -0.0009 -0.0005 -0.0004 12.4219 23.5142 42.4584 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7337 23.2705 42.4170 88.9993 133.8431 139.1093 203.0008 230.3702 280.4769 334.1809 390.5976 403.3728 450.0235 490.5875 507.7303 562.6716 617.5129 652.4484 704.2173 754.4587 767.0096 779.8828 797.1466 853.0938 888.8189 914.1025 955.0238 975.3974 984.7248 991.4810 994.3677 994.7603 1003.9643 1027.9789 1054.7933 1062.5253 1089.7365 1131.8138 1171.7357 1182.4222 1188.2025 1215.9764 1232.0734 1287.3860 1328.3301 1334.1565 1355.4630 1383.2213 1410.8787 1440.5368 1459.8337 1466.8330 1485.1892 1594.2124 1615.0762 1623.3215 1641.9331 2994.9963 3006.5533 3052.9532 3075.9109 3103.7606 3113.0403 3123.6154 3136.1422 3147.0169 3157.5991 3163.0915 3219.7677 3.8995 5.7494 4.8754 4.0323 3.5162 3.2010 3.4477 3.1751 4.2815 2.3752 2.7059 2.8021 4.2213 3.9106 1.7857 2.9713 6.3034 3.5339 1.7490 3.0997 1.9158 3.4227 3.0070 1.2489 3.7217 1.4291 2.4770 1.3995 2.4591 3.2754 1.4823 1.4217 1.0728 2.1211 2.1735 1.6687 1.6561 4.1087 1.0583 1.1774 1.1207 2.1298 1.1918 1.4297 1.2659 1.5351 1.3564 7.4129 1.2228 2.1652 1.1092 1.0959 2.2717 6.0736 6.1551 11.4005 4.5503 1.0597 1.0591 1.1011 1.1071 1.0599 1.0872 1.0859 1.0916 1.0961 1.0957 1.1016 1.1157 0.0003 0.0018 0.0052 0.0188 0.0371 0.0365 0.0837 0.0993 0.1984 0.1563 0.2432 0.2686 0.5037 0.5545 0.2712 0.5542 1.4162 0.8863 0.5110 1.0396 0.6640 1.2265 1.1258 0.5355 1.7323 0.7036 1.3311 0.7845 1.4050 1.8971 0.8635 0.8289 0.6371 1.3206 1.4248 1.1099 1.1587 3.1010 0.8561 0.9699 0.9322 1.8554 1.0659 1.3961 1.3160 1.6099 1.4683 8.3565 1.4341 2.6473 1.3927 1.3893 2.9524 9.0947 9.4596 17.7004 7.2277 5.6002 5.6405 6.0467 6.1714 6.0157 6.2077 6.2427 6.3258 6.3957 6.4365 6.4936 6.8150 0.0569 0.8692 1.6785 1.2927 2.4943 3.5110 5.1140 2.5678 7.4532 1.0659 2.2022 0.1764 3.5189 9.5231 0.2104 15.0514 0.2313 4.4319 57.1103 15.4384 33.0486 21.3706 8.2216 0.1677 17.2133 1.2650 9.4887 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