Gaussian 09 GINC-KIMIK2023 CBGUSER 000138338 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 72.0642 0 1 AuxInfo=1/0/N:5,6,1,2,4,3/E:(1,2)(3,4)/CRV:5.3,6.3/rA:16CCC3C3CCHHHHHHHHHH/rB:s1;s1s2;s3;s4;s4;s1;s1;s2;s2;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11281.inp" -scrdir="/scratch/" chk=000138338.chk nprocshared=4 mem=7GB #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 000138338 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 3 4 4 5 5 5 6 6 6 2 3 7 8 3 9 10 4 5 6 11 12 13 14 15 16 1.5641 1.4087 1.0805 1.0805 1.4087 1.0804 1.0805 1.3413 1.5 1.5 1.0947 1.0949 1.0951 1.0948 1.0947 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 1 1 3 3 9 1 2 3 3 5 4 4 4 11 11 12 4 4 4 14 14 15 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 8 7 8 8 9 10 9 10 10 4 4 5 6 6 11 12 13 12 13 13 14 15 16 15 16 16 117.961 117.9539 117.1571 117.1528 116.6925 117.9616 117.9539 117.1538 117.1537 116.6946 146.2806 146.2772 121.9195 121.911 116.1694 110.3075 110.307 112.0215 108.5605 107.7696 107.7573 110.3123 110.3045 112.0216 108.5568 107.7675 107.7606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 7 8 9 10 1 1 2 2 3 3 3 6 6 6 3 3 3 5 5 5 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 10 9 10 4 4 4 4 5 6 5 6 11 12 13 11 12 13 14 15 16 14 15 16 149.0353 -0.0016 0.0042 -149.0328 -73.0869 73.0626 -73.0546 73.095 179.9985 0.0316 -0.0271 -179.994 120.0474 -120.0296 0.001 -59.9839 59.9391 179.9696 120.0309 -120.0493 -0.0162 -59.9378 59.9821 -179.9848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77 100 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 16 16 16 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= 1596 NPrTT= 7906 LenC2= 1580 LenP2D= 6084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 1.72D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00766 0.00766 0.01330 0.02201 0.02336 0.02865 0.03652 0.04169 0.07136 0.07136 0.07149 0.07280 0.09460 0.10207 0.11594 0.12358 0.15830 0.16000 0.16000 0.16000 0.16000 0.16000 0.16084 0.24720 0.25000 0.25000 0.27071 0.32377 0.32681 0.32976 0.34222 0.34259 0.34267 0.34270 0.34501 0.34940 0.35933 0.35936 0.35939 0.36310 0.39677 0.57641 RFO step: Lambda=-1.01526691D-05 EMin= 7.65744943D-03 1 2 3 0.00085584 0.00000103 0.00000000 0.00000255 0.00000237 0.00000237 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.98244 2.81949 2.07326 2.07327 2.81950 2.07326 2.07326 2.54624 2.87189 2.87190 2.09518 2.09518 2.08563 2.09518 2.09518 2.08563 2.04705 2.04705 2.08579 2.08574 1.98892 2.04706 2.04703 2.08577 2.08574 1.98894 2.58430 2.58428 2.12365 2.12364 2.03590 1.93729 1.93726 1.94457 1.86089 1.89047 1.89047 1.93726 1.93729 1.94457 1.86089 1.89047 1.89046 2.46578 -0.00005 -0.00003 -2.46586 -1.29971 1.29919 -1.29920 1.29971 -3.14135 0.00018 -0.00017 3.14136 2.10836 -2.10851 -0.00009 -1.03318 1.03314 3.14156 2.10846 -2.10840 0.00003 -1.03319 1.03313 3.14156 -0.00078 0.00076 -0.00011 -0.00011 0.00076 -0.00011 -0.00011 0.00031 -0.00006 -0.00006 -0.00014 -0.00014 -0.00041 -0.00014 -0.00014 -0.00040 0.00004 0.00004 -0.00006 -0.00006 -0.00008 0.00004 0.00004 -0.00006 -0.00006 -0.00008 0.00033 0.00033 -0.00013 -0.00013 0.00026 -0.00003 -0.00002 -0.00008 -0.00003 0.00008 0.00008 -0.00002 -0.00003 -0.00008 -0.00003 0.00008 0.00009 -0.00003 0.00000 0.00000 0.00003 0.00022 -0.00022 0.00022 -0.00022 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00004 0.00000 0.00003 -0.00004 0.00000 0.00004 -0.00003 0.00000 0.00104 0.00165 0.00024 0.00024 0.00165 0.00024 0.00024 -0.00034 -0.00001 -0.00001 0.00020 0.00020 0.00005 0.00020 0.00020 0.00005 0.00066 0.00066 0.00012 0.00012 -0.00091 0.00066 0.00066 0.00012 0.00012 -0.00091 0.00015 0.00015 -0.00019 -0.00019 0.00038 -0.00010 -0.00010 -0.00027 -0.00057 0.00053 0.00053 -0.00010 -0.00010 -0.00027 -0.00057 0.00053 0.00053 0.00025 0.00000 0.00000 -0.00025 0.00083 -0.00083 0.00083 -0.00083 0.00001 -0.00002 0.00002 -0.00001 0.00041 -0.00043 0.00000 0.00044 -0.00040 0.00002 0.00043 -0.00041 0.00001 0.00040 -0.00044 -0.00002 -0.00427 0.00114 -0.00044 -0.00044 0.00113 -0.00044 -0.00043 0.00088 -0.00009 -0.00009 -0.00051 -0.00051 -0.00127 -0.00051 -0.00052 -0.00126 0.00083 0.00084 -0.00078 -0.00076 -0.00028 0.00085 0.00083 -0.00079 -0.00076 -0.00028 0.00114 0.00115 -0.00044 -0.00043 0.00087 -0.00018 -0.00014 -0.00018 -0.00023 0.00037 0.00037 -0.00014 -0.00018 -0.00017 -0.00023 0.00037 0.00038 0.00197 0.00003 0.00003 -0.00191 0.00192 -0.00186 0.00188 -0.00191 -0.00008 0.00005 -0.00002 0.00010 0.00031 -0.00018 0.00007 0.00019 -0.00030 -0.00004 0.00020 -0.00030 -0.00006 0.00031 -0.00018 0.00006 -0.00323 0.00279 -0.00020 -0.00020 0.00278 -0.00020 -0.00020 0.00055 -0.00010 -0.00010 -0.00031 -0.00031 -0.00122 -0.00031 -0.00032 -0.00121 0.00149 0.00150 -0.00067 -0.00065 -0.00119 0.00150 0.00149 -0.00067 -0.00064 -0.00120 0.00129 0.00129 -0.00063 -0.00062 0.00125 -0.00028 -0.00024 -0.00045 -0.00080 0.00090 0.00090 -0.00024 -0.00028 -0.00045 -0.00080 0.00090 0.00091 0.00222 0.00003 0.00003 -0.00216 0.00275 -0.00269 0.00271 -0.00274 -0.00007 0.00003 -0.00001 0.00009 0.00072 -0.00061 0.00007 0.00063 -0.00070 -0.00002 0.00063 -0.00071 -0.00005 0.00072 -0.00062 0.00004 2.97921 2.82228 2.07307 2.07307 2.82229 2.07306 2.07307 2.54679 2.87179 2.87179 2.09487 2.09487 2.08441 2.09487 2.09487 2.08441 2.04854 2.04855 2.08512 2.08509 1.98773 2.04857 2.04852 2.08510 2.08510 1.98774 2.58559 2.58557 2.12302 2.12302 2.03715 1.93701 1.93702 1.94412 1.86009 1.89137 1.89137 1.93702 1.93701 1.94412 1.86009 1.89137 1.89137 2.46800 -0.00001 -0.00001 -2.46802 -1.29695 1.29650 -1.29649 1.29697 -3.14142 0.00021 -0.00018 3.14144 2.10907 -2.10912 -0.00002 -1.03255 1.03244 3.14154 2.10908 -2.10911 -0.00002 -1.03248 1.03251 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000781 0.000209 0.002803 0.000856 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.446251e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 3 4 4 5 5 5 6 6 6 2 3 7 8 3 9 10 4 5 6 11 12 13 14 15 16 1.5782 1.492 1.0971 1.0971 1.492 1.0971 1.0971 1.3474 1.5197 1.5197 1.1087 1.1087 1.1037 1.1087 1.1087 1.1037 -DE/DX = -0.0008|-DE/DX = 0.0008|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0008|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004 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 2 2 3 3 7 1 1 3 3 9 1 2 3 3 5 4 4 4 11 11 12 4 4 4 14 14 15 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 8 7 8 8 9 10 9 10 10 4 4 5 6 6 11 12 13 12 13 13 14 15 16 15 16 16 117.2875 117.2875 119.5068 119.5039 113.9568 117.2881 117.2862 119.5059 119.5041 113.9579 148.0697 148.0684 121.676 121.6755 116.6485 110.9985 110.9966 111.4157 106.621 108.3159 108.3158 110.9967 110.9987 111.4155 106.6211 108.3161 108.3153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 7 7 8 8 7 8 9 10 1 1 2 2 3 3 3 6 6 6 3 3 3 5 5 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 9 10 9 10 4 4 4 4 5 6 5 6 11 12 13 11 12 13 14 15 16 14 15 141.2785 -0.0028 -0.002 -141.2833 -74.4676 74.4381 -74.4386 74.4682 -179.9861 0.0103 -0.0099 179.9864 120.7999 -120.8087 -0.0051 -59.1966 59.1948 179.9984 120.8058 -120.8025 0.0017 -59.1977 59.194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 72.0642 AuxInfo=1/0/N:5,6,1,2,4,3/E:(1,2)(3,4)/CRV:5.3,6.3/rA:16CCC3C3CCHHHHHHHHHH/rB:s1;s1s2;s3;s4;s4;s1;s1;s2;s2;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 1.564100 0.000000 1.408689 1.408745 0.000000 2.631861 2.631891 1.341300 0.000000 3.892832 3.342376 2.485297 1.500015 0.000000 3.342207 3.892768 2.485177 1.499994 2.546500 0.000000 1.080470 2.280037 2.131019 3.188640 4.482039 3.677565 0.000000 1.080508 2.279987 2.131001 3.188513 4.482003 3.677639 1.839500 0.000000 2.280026 1.080446 2.131012 3.188478 3.677687 4.481936 3.166365 2.577200 0.000000 2.279987 1.080508 2.131062 3.188668 3.677809 4.481938 2.577200 3.166318 1.839500 0.000000 4.557900 4.078303 3.197564 2.142037 1.094739 2.818294 5.264986 4.944678 4.198163 4.571159 0.000000 4.557867 4.078382 3.197555 2.142126 1.094864 2.818009 4.944656 5.264936 4.571156 4.198361 1.777700 0.000000 3.966122 2.996341 2.622714 2.163602 1.095110 3.491776 4.607885 4.607950 3.179178 3.179153 1.769033 1.768996 0.000000 4.078228 4.557833 3.197464 2.142116 2.818042 1.094788 4.198162 4.571107 5.264861 4.944593 3.189459 2.647800 3.815746 0.000000 4.078128 4.557846 3.197446 2.141986 2.818233 1.094743 4.570898 4.198068 4.944635 5.264926 2.648400 3.189404 3.816079 1.777600 0.000000 2.996078 3.966002 2.622569 2.163675 3.491887 1.095227 3.178813 3.178985 4.607818 4.607746 3.816189 3.815879 4.317100 1.769144 1.769030 0.000000 6.0644801 2.7102783 1.9694299 -9.87572 -0.80510 -0.70960 -0.61853 -0.55864 -0.54531 -0.45601 -0.43224 -0.41075 -0.37787 -0.36817 -0.33679 -0.32681 -0.32468 -0.30693 -0.25471 -0.25433 -0.18968 0.00398 0.07799 0.10023 0.11401 0.11844 0.14324 0.14750 0.15890 0.16799 0.17443 0.19482 0.21218 0.21594 0.21597 0.23568 0.24496 0.26142 0.26311 0.27423 0.28932 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-0.31786 -0.38380 -0.00004 -0.65874 0.03205 0.01845 0.00549 0.00349 -0.01053 0.00669 0.00551 -0.00133 0.00133 0.00058 0.00143 -0.00208 0.00269 -0.00052 -0.00418 -0.01450 -0.02455 -0.00619 -0.01320 0.00000 0.07854 0.00002 0.03723 -0.00001 -0.00009 0.08033 0.15405 0.04557 0.03322 0.00002 0.00009 0.23690 -0.48260 0.00451 -0.37125 0.96353 -0.65074 -0.17932 -0.90538 0.00186 0.00130 0.86277 -0.79082 0.03922 0.32336 -1.09386 -0.00125 0.27446 0.00005 0.00028 -0.00013 -0.84765 -1.49214 0.07643 0.20206 -0.00545 0.96268 -0.00453 0.21649 -0.00021 0.17764 -0.58609 0.06657 -0.69188 0.46558 0.32897 -0.97517 -0.51465 -0.41740 -0.79390 0.49240 -0.02005 -1.12310 -1.99971 0.00028 0.00059 1.09911 0.60878 -0.00025 0.88141 0.64105 -0.06606 -0.03061 -0.04454 0.10283 -0.09790 -0.08072 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.17412 0.81435 0.73500 0.54660 0.93783 0.83463 0.95894 0.17140 0.11398 0.25206 1.17412 0.81435 0.73500 0.54659 0.93783 0.83462 0.95894 0.17142 0.11398 0.25207 1.17419 0.81404 0.74985 0.31256 0.92471 0.92049 0.82051 -0.06461 0.06029 0.22665 1.17439 0.81400 0.74444 0.40613 0.91412 0.88002 0.77891 -0.00639 -0.17013 0.19289 1.17418 0.81426 0.72723 0.70952 0.92284 0.89821 0.92271 0.23828 0.17155 0.21592 1.17418 0.81426 0.72723 0.70952 0.92285 0.89817 0.92273 0.23830 0.17154 0.21591 0.51714 0.23553 0.51712 0.23556 0.51715 0.23551 0.51712 0.23557 0.51338 0.26885 0.51334 0.26895 0.51419 0.24882 0.51337 0.26888 0.51338 0.26885 0.51414 0.24891 -0.3694 0.0000 -0.0001 0.3694 -38.0469 -36.8167 -37.0187 0.0004 0.0000 0.0000 -0.7528 0.4774 0.2754 0.0004 0.0000 0.0000 -2.5517 -0.0021 0.0003 5.3161 0.0003 -0.0005 3.4970 -0.0006 -0.0002 -0.0002 -603.8782 -277.5570 -64.4391 0.0017 -0.0040 0.0025 0.0017 -0.0031 0.0012 -140.4135 -93.2419 -54.2189 -0.0006 -0.0022 0.0004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:5,6,1,2,4,3/E:(1,2)(3,4)/CRV:5.3,6.3/rA:16CCC3C3CCHHHHHHHHHH/rB:s1;s1s2;s3;s4;s4;s1;s1;s2;s2;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 1.578241 0.000000 1.492008 1.492017 0.000000 2.730194 2.730193 1.347414 0.000000 3.997044 3.448756 2.505138 1.519741 0.000000 3.448762 3.997048 2.505133 1.519743 2.586702 0.000000 1.097124 2.298300 2.245489 3.337893 4.634782 3.846642 0.000000 1.097125 2.298301 2.245458 3.337752 4.634612 3.846441 1.839802 0.000000 2.298306 1.097123 2.245487 3.337777 3.846457 4.634642 3.172220 2.584217 0.000000 2.298285 1.097124 2.245468 3.337854 3.846604 4.634743 2.584184 3.172220 1.839811 0.000000 4.685685 4.205297 3.238874 2.178639 1.108720 2.868716 5.439020 5.129272 4.395016 4.752805 0.000000 4.685787 4.205427 3.238901 2.178614 1.108720 2.868672 5.129590 5.438934 4.752779 4.395342 1.778133 0.000000 4.043194 3.078867 2.632974 2.180036 1.103668 3.531936 4.723477 4.723376 3.326376 3.326475 1.793439 1.793439 0.000000 4.205405 4.685773 3.238883 2.178618 2.868697 1.108719 4.395351 4.752741 5.438950 5.129524 3.238138 2.706184 3.872064 0.000000 4.205331 4.685709 3.238889 2.178645 2.868701 1.108723 4.752862 4.395031 5.129330 5.439001 2.706235 3.238074 3.872092 1.778136 0.000000 3.078873 4.043197 2.632962 2.180034 3.531933 1.103666 3.326521 3.326350 4.723392 4.723451 3.872084 3.872057 4.351673 1.793440 1.793434 0.000000 5.9217419 2.5417884 1.8650370 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= 80 80 80 80 80 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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= 1596 NPrTT= 7906 LenC2= 1578 LenP2D= 6020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 1.85D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 80 80 80 80 80 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -234.041774337721 -234.106222728042 -0.064448390321 -234.220576704310 -0.114353976267 -234.219332421623 0.001244282687 -234.221575250992 -0.002242829370 -234.221659128276 -0.000083877284 -234.221660319708 -0.000001191432 -234.221742977693 -0.000082657985 -234.221743091607 -0.000000113914 -234.221743090965 0.000000000642 -234.221743101346 -0.000000010381 -234.221743102473 -0.000000001127 -234.221743102546 -0.000000000073 -234.221743102542 0.000000000004 -234.221743103 14 2.334583986570e+02 -9.967885317604e+02 3.022031809554e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6192188. IVT= 38742 IEndB= 38742 NGot= 939524096 MDV= 934234935 LenX= 934234935 LenY= 934228094 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45347117e-01 -1.37325929e-05 -5.02704921e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.034374220 0.025020132 0.000033097 0.034332852 -0.024990934 -0.000043212 -0.095866633 -0.000037645 0.000012306 0.005476680 0.000003758 -0.000054883 0.003683186 -0.003959183 -0.000060055 0.003730182 0.004024558 0.000008745 0.009187077 0.006461020 -0.006634554 0.009178164 0.006455692 0.006610265 0.009193408 -0.006468793 0.006647019 0.009175435 -0.006454281 -0.006609851 -0.007636686 -0.001316369 0.005155535 -0.007592478 -0.001296850 -0.005090458 0.004029966 -0.004105019 0.000010167 -0.007608846 0.001306200 -0.005135359 -0.007639915 0.001316092 0.005157651 0.003983388 0.004041623 -0.000006414 0.095866633 0.017066263 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -234.234659395135 -234.234675876672 -0.000016481537 -234.234704060781 -0.000028184109 -234.234746056911 -0.000041996131 -234.234749179140 -0.000003122228 -234.234799116825 -0.000049937685 -234.234799213299 -0.000000096475 -234.234799211093 0.000000002206 -234.234799219987 -0.000000008893 -234.234799220018 -0.000000000031 -234.234799220022 -0.000000000004 -234.234799220 11 2.328987756656e+02 -9.859921075430e+02 2.971628687337e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6192188. IVT= 38742 IEndB= 38742 NGot= 939524096 MDV= 934234935 LenX= 934234935 LenY= 934228094 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= 3240 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 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 -9.905721 -9.897846 -9.897744 -9.897600 -9.882238 -9.882222 -0.774384 -0.704284 -0.615875 -0.562853 -0.535334 -0.455538 -0.415936 -0.406720 -0.372136 -0.369253 -0.332763 -0.327117 -0.318307 -0.306521 -0.255685 -0.246413 -0.195840 -0.001935 0.078738 0.093402 0.100215 0.117583 0.138641 0.141578 0.147791 0.165615 0.166620 0.193972 0.205416 0.210266 0.212369 0.235176 0.240225 0.250080 0.255100 0.273314 0.277568 0.303970 0.311567 0.340463 0.347499 0.377791 0.403903 0.404479 0.426304 0.426790 0.481328 0.495378 0.501761 0.522628 0.610351 0.725157 0.792302 0.859913 0.900986 0.925847 0.967026 1.041078 1.068194 1.080094 1.102867 1.104963 1.120902 1.161044 1.185351 1.200767 1.300297 1.358959 22.378220 22.563310 22.619105 22.635422 22.654577 22.770914 15.957441 15.959062 15.956411 15.955641 15.955511 15.957314 1.508127 1.443134 1.356198 1.519095 1.354763 1.252374 0.897135 1.141396 0.897315 1.075929 0.998968 1.189251 1.045797 1.165399 1.285432 1.401221 1.176472 1.409223 1.179712 1.023535 1.247470 1.086170 0.960759 0.952839 1.103047 0.747586 0.728487 0.949908 1.508506 1.180163 0.963953 1.167916 1.241403 1.449265 1.381354 1.618497 1.521170 0.869684 1.618617 1.160452 1.717190 2.698271 1.575333 0.836210 1.264699 2.306782 1.651880 2.704065 1.796944 2.215758 2.889780 1.833164 2.856528 3.017771 3.053114 3.128597 3.167171 2.537985 2.636969 2.707161 2.529187 2.573008 2.593366 3.036753 2.709737 2.743983 2.592326 2.565227 57.417760 57.402807 57.377242 57.379617 57.398155 57.404818 2.328987756656D+02 PT137.700S 2017-07-12T15:54:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C H H H H H H H H H H -0.538909 -0.538916 0.061334 0.271641 -0.794706 -0.794696 0.247331 0.247319 0.247347 0.247310 0.217770 0.217718 0.236995 0.217750 0.217762 0.236949 0.00000 -9.88222 -0.77438 -0.70428 -0.61587 -0.56285 -0.53533 -0.45554 -0.41594 -0.40672 -0.37214 -0.36925 -0.33276 -0.32712 -0.31831 -0.30652 -0.25569 -0.24641 -0.19584 -0.00194 0.07874 0.09340 0.10022 0.11758 0.13864 0.14158 0.14779 0.16562 0.16662 0.19397 0.20542 0.21027 0.21237 0.23518 0.24023 0.25008 0.25510 0.27331 0.27757 0.30397 0.31157 0.34046 0.34750 0.37779 0.40390 0.40448 0.42630 0.42679 0.48133 0.49538 0.50176 0.52263 0.61035 0.72516 0.79230 0.85991 0.90099 0.92585 0.96703 1.04108 1.06819 1.08009 1.10287 1.10496 1.12090 1.16104 1.18535 1.20077 1.30030 1.35896 22.37822 22.56331 22.61910 22.63542 22.65458 22.77091 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 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0.67584 -0.06115 0.00654 -0.09915 0.04142 0.09527 0.08695 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.17424 0.81440 0.73342 0.58272 0.89784 0.83520 0.94405 0.17847 0.11355 0.24694 1.17424 0.81440 0.73342 0.58272 0.89785 0.83519 0.94405 0.17848 0.11354 0.24694 1.17433 0.81416 0.74390 0.40036 0.89874 0.88604 0.81009 -0.09139 0.08663 0.22111 1.17444 0.81402 0.74592 0.43185 0.90530 0.87567 0.77224 -0.03017 -0.16122 0.19865 1.17423 0.81429 0.72538 0.72498 0.91551 0.88815 0.91536 0.23803 0.17273 0.21792 1.17423 0.81429 0.72538 0.72498 0.91551 0.88815 0.91536 0.23804 0.17272 0.21792 0.51133 0.25161 0.51133 0.25160 0.51133 0.25160 0.51133 0.25161 0.50787 0.27656 0.50787 0.27656 0.51022 0.25231 0.50787 0.27656 0.50787 0.27656 0.51022 0.25231 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C H H H H H H H H H H -0.520822 -0.520822 0.056042 0.273295 -0.786582 -0.786582 0.237063 0.237066 0.237066 0.237063 0.215573 0.215570 0.237464 0.215571 0.215570 0.237465 0.00000 -1.01184944e-01 1.00288914e-05 7.97140811e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2572 0.0000 0.0002 0.2572 -36.5624 -37.1349 -37.6286 0.0000 -0.0003 0.0000 0.5463 -0.0263 -0.5200 0.0000 -0.0003 0.0000 1.0213 -0.0018 0.0085 5.4155 0.0002 0.0009 3.9635 -0.0006 0.0028 0.0000 -629.8248 -285.5997 -66.0331 0.0092 -0.0079 0.0072 -0.0006 -0.0045 -0.0008 -145.7185 -99.0506 -56.1279 -0.0007 -0.0019 0.0020 0 -234.2347992 7.273E-9 3.507E-4 0.4061333,-0.0195335,-0.3865998,0.0000153,-0.000195,0.0000192 C01 [X(C6H10)] -0.1011849 0.00001 0.0000797 @ 0.000941218 -0.000714734 0.000000216 0.000937828 0.000718913 -0.000003803 -0.001206026 -0.000003743 0.000004324 -0.000608082 0.000001775 0.000007480 0.000261592 -0.000529442 -0.000004864 0.000260100 0.000528290 -0.000001961 -0.000090544 0.000078716 0.000146514 -0.000088932 0.000079315 -0.000147212 -0.000090368 -0.000079737 -0.000146884 -0.000088418 -0.000079996 0.000147586 0.000032144 0.000069214 -0.000142452 0.000030965 0.000066479 0.000143173 -0.000178054 0.000373601 0.000000223 0.000030656 -0.000066278 0.000142718 0.000033088 -0.000070058 -0.000144237 -0.000177168 -0.000372314 -0.000000821 72.0642 AuxInfo=1/0/N:5,6,1,2,4,3/E:(1,2)(3,4)/CRV:5.3,6.3/rA:16CCC3C3CCHHHHHHHHHH/rB:s1;s1s2;s3;s4;s4;s1;s1;s2;s2;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000138338 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 72.0642 0 1 AuxInfo=1/0/N:5,6,1,2,4,3/E:(1,2)(3,4)/CRV:5.3,6.3/rA:16CCC3C3CCHHHHHHHHHH/rB:s1;s1s2;s3;s4;s4;s1;s1;s2;s2;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25614.inp" -scrdir="/scratch/" chk=000138338-Freq.chk nprocshared=8 mem=21GB #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 000138338 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 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 (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| 0.001206 0.000351 0.003484 0.001321 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.852810e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 221.6956765589 80 184 80 23 23 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:5,6,1,2,4,3/E:(1,2)(3,4)/CRV:5.3,6.3/rA:16CCC3C3CCHHHHHHHHHH/rB:s1;s1s2;s3;s4;s4;s1;s1;s2;s2;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 1.578241 0.000000 1.492008 1.492017 0.000000 2.730193 2.730193 1.347414 0.000000 3.997044 3.448756 2.505138 1.519741 0.000000 3.448762 3.997048 2.505134 1.519743 2.586702 0.000000 1.097125 2.298300 2.245490 3.337892 4.634782 3.846642 0.000000 1.097124 2.298300 2.245458 3.337752 4.634612 3.846441 1.839802 0.000000 2.298306 1.097124 2.245487 3.337776 3.846458 4.634643 3.172220 2.584216 0.000000 2.298284 1.097123 2.245467 3.337853 3.846603 4.634742 2.584184 3.172219 1.839811 0.000000 4.685685 4.205297 3.238874 2.178639 1.108719 2.868716 5.439020 5.129272 4.395016 4.752804 0.000000 4.685787 4.205426 3.238901 2.178615 1.108721 2.868672 5.129590 5.438934 4.752779 4.395342 1.778133 0.000000 4.043194 3.078867 2.632973 2.180036 1.103668 3.531936 4.723477 4.723375 3.326377 3.326475 1.793438 1.793439 0.000000 4.205406 4.685773 3.238883 2.178618 2.868697 1.108719 4.395352 4.752741 5.438950 5.129523 3.238139 2.706184 3.872064 0.000000 4.205331 4.685709 3.238889 2.178645 2.868701 1.108723 4.752862 4.395031 5.129330 5.439000 2.706236 3.238074 3.872092 1.778136 0.000000 3.078874 4.043197 2.632962 2.180034 3.531932 1.103665 3.326521 3.326350 4.723392 4.723451 3.872084 3.872056 4.351672 1.793440 1.793433 0.000000 C6H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:5,6,1,2,4,3/E:(1,2)(3,4)/CRV:5.3,6.3/rA:16CCC3C3CCHHHHHHHHHH/rB:s1;s1s2;s3;s4;s4;s1;s1;s2;s2;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 5.9217427 2.5417884 1.8650371 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= 1596 NPrTT= 7906 LenC2= 1578 LenP2D= 6020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 1.85D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 80 80 80 80 80 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -234.076258214656 -234.132806685949 -0.056548471292 -234.234322681444 -0.101515995495 -234.234174037613 0.000148643831 -234.234725957960 -0.000551920347 -234.234741907253 -0.000015949293 -234.234749175455 -0.000007268202 -234.234799114953 -0.000049939499 -234.234799209394 -0.000000094441 -234.234799209899 -0.000000000505 -234.234799218937 -0.000000009038 -234.234799219169 -0.000000000232 -234.234799219278 -0.000000000109 -234.234799219284 -0.000000000005 -234.234799219 14 2.328987781006e+02 -9.859921341630e+02 2.971628802843e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6192484. IVT= 39038 IEndB= 39038 NGot= 2818572288 MDV= 2813282831 LenX= 2813282831 LenY= 2813275990 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= 3240 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 2818572044 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6185135. 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 2.57D-15 1.96D-09 XBig12= 1.32D+02 9.37D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.57D-15 1.96D-09 XBig12= 3.32D+01 2.00D+00. 48 vectors produced by pass 2 Test12= 2.57D-15 1.96D-09 XBig12= 5.23D-02 4.55D-02. 48 vectors produced by pass 3 Test12= 2.57D-15 1.96D-09 XBig12= 3.87D-06 5.70D-04. 18 vectors produced by pass 4 Test12= 2.57D-15 1.96D-09 XBig12= 2.76D-10 3.29D-06. 2 vectors produced by pass 5 Test12= 2.57D-15 1.96D-09 XBig12= 4.28D-15 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 212 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.554 0.000 62.830 0.000 0.000 46.076 148.488 0.000 95.063 0.002 0.000 72.031 (Enter /mnt/data/applications/G09/g09/l716.exe) PT161.300S 2017-07-12T15:54:46.000+02:00 -9.90572 -9.89785 -9.89774 -9.89760 -9.88224 -9.88222 -0.77438 -0.70428 -0.61587 -0.56285 -0.53533 -0.45554 -0.41594 -0.40672 -0.37214 -0.36925 -0.33276 -0.32712 -0.31831 -0.30652 -0.25569 -0.24641 -0.19584 -0.00194 0.07874 0.09340 0.10022 0.11758 0.13864 0.14158 0.14779 0.16562 0.16662 0.19397 0.20542 0.21027 0.21237 0.23518 0.24023 0.25008 0.25510 0.27331 0.27757 0.30397 0.31157 0.34046 0.34750 0.37779 0.40390 0.40448 0.42630 0.42679 0.48133 0.49538 0.50176 0.52263 0.61035 0.72516 0.79230 0.85991 0.90099 0.92585 0.96703 1.04108 1.06819 1.08009 1.10287 1.10496 1.12090 1.16104 1.18535 1.20077 1.30030 1.35896 22.37822 22.56331 22.61910 22.63542 22.65458 22.77091 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C H H H H H H H H H H -0.520822 -0.520822 0.056042 0.273295 -0.786582 -0.786582 0.237063 0.237066 0.237066 0.237063 0.215573 0.215570 0.237464 0.215571 0.215570 0.237465 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 C C C C C C -0.046693 -0.046692 0.056042 0.273295 -0.117975 -0.117976 0.00000 1.01184062e-01 -5.09897896e-06 8.01239154e-05 8.75540245e+01 2.12136239e-05 6.28296568e+01 3.25066572e-04 -1.13702956e-04 4.60761445e+01 -13.3220 -7.8681 -0.0010 -0.0008 -0.0005 22.2149 148.4116 167.3563 179.5860 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 148.4112 167.3415 179.5795 203.2536 224.2879 322.8761 438.4001 518.0151 601.6078 750.9722 854.2848 860.2634 943.6261 981.1864 996.8730 1007.9559 1017.5475 1060.1363 1067.0740 1081.5898 1121.4137 1212.5203 1239.4966 1382.0208 1393.3701 1427.7924 1443.7808 1457.3521 1461.8845 1471.4129 1476.5360 1832.5403 2954.7648 2958.7414 3026.1196 3028.8644 3059.5192 3065.2415 3082.3094 3085.2141 3148.6666 3164.0869 1.0434 1.2435 2.9179 1.9638 1.8369 2.3322 2.5124 3.3565 3.5968 1.0309 1.1308 3.5692 1.3960 1.2428 1.9787 5.2033 1.1809 1.4906 1.5050 1.5873 1.2653 2.6663 4.3428 1.2583 1.2216 1.0848 1.1541 1.0506 1.0456 1.0449 1.0831 9.7676 1.0372 1.0371 1.0972 1.0965 1.0503 1.0605 1.0981 1.0980 1.1152 1.1137 0.0135 0.0205 0.0554 0.0478 0.0544 0.1432 0.2845 0.5307 0.7670 0.3425 0.4862 1.5562 0.7324 0.7049 1.1586 3.1147 0.7204 0.9870 1.0097 1.0941 0.9375 2.3096 3.9311 1.4160 1.3974 1.3029 1.4174 1.3146 1.3165 1.3329 1.3912 19.3262 5.3354 5.3494 5.9199 5.9266 5.7927 5.8705 6.1465 6.1575 6.5141 6.5692 0.0000 4.1842 0.0267 0.0000 3.5538 0.1579 1.3501 3.8548 4.3075 5.5843 0.0000 7.2649 2.9264 0.0000 3.3820 25.6598 7.4554 1.2191 6.3730 2.9867 0.0000 29.6805 2.9921 23.5240 3.3741 6.5577 4.8541 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