Gaussian 09 GINC-KIMIK2030 CBGUSER 000066041 EM64L-G09RevD.01 31-May-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 120.107 0 1 AuxInfo=1/0/N:9,10,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s2;s7;s8;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22013.inp" -scrdir="/scratch/" chk=000066041.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 000066041 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 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 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 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 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 1 1 1 2 2 2 3 3 4 5 5 6 7 7 8 8 9 9 10 10 3 5 7 4 6 8 4 11 12 6 13 14 9 15 10 16 17 18 19 20 1.3947 1.3949 1.4544 1.3949 1.395 1.4546 1.3948 1.0874 1.087 1.3949 1.0869 1.0875 1.349 1.0879 1.349 1.088 1.0852 1.0841 1.0852 1.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 5 4 4 6 1 1 4 2 2 3 1 1 6 2 2 5 1 1 9 2 2 10 7 7 17 8 8 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 7 7 6 8 8 4 11 11 3 12 12 6 13 13 5 14 14 9 15 15 10 16 16 17 18 18 19 20 20 120.0083 119.9516 120.0401 119.9941 120.0363 119.9696 119.9977 120.9751 119.0272 120.007 121.8532 118.1342 119.9974 121.8596 118.1375 119.9955 120.9689 119.0355 126.3573 115.9935 117.628 126.3399 116.0 117.6389 119.8365 122.7306 117.428 119.8306 122.7364 117.4281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 3 3 7 7 3 3 5 5 6 6 8 8 4 4 8 8 4 4 6 6 1 1 11 11 1 1 13 13 1 1 15 15 2 2 16 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 7 7 7 7 8 8 8 8 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 6 6 6 6 8 8 8 8 4 4 4 4 6 6 6 6 9 9 9 9 10 10 10 10 4 11 4 11 6 13 6 13 9 15 9 15 3 12 3 12 5 14 5 14 10 16 10 16 2 12 2 12 2 14 2 14 17 18 17 18 19 20 19 20 0.0095 -179.8804 179.9781 0.0881 0.0 179.1369 -179.9685 -0.8317 148.9176 -29.3571 -31.1139 150.6114 0.019 179.1374 -179.9355 -0.8171 -0.0095 -179.8771 179.945 0.0774 -31.0777 150.6482 148.9678 -29.3063 -0.019 -179.1698 179.8731 0.7222 0.0 179.8702 -179.1686 0.7015 -179.1898 -0.0186 -0.9401 178.2311 -179.1988 -0.0268 -0.9499 178.2221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 120 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3100 LenP2D= 11196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 7.52D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00286 0.01368 0.01843 0.01926 0.01938 0.02083 0.02130 0.02156 0.02156 0.02156 0.02158 0.02161 0.02255 0.02739 0.02764 0.02764 0.03247 0.15126 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16094 0.16152 0.21520 0.22000 0.22826 0.22950 0.24451 0.25000 0.25163 0.35052 0.35076 0.35109 0.35141 0.35170 0.35311 0.35375 0.35413 0.35506 0.36714 0.37660 0.38516 0.42107 0.42747 0.45742 0.46480 0.46502 0.50050 0.55239 0.56552 RFO step: Lambda=-2.41031585D-07. 1 2 0.00078300 0.00000053 0.00000287 0.00000283 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.69427 2.69013 2.78997 2.69013 2.69427 2.78997 2.65566 2.07376 2.07020 2.65566 2.07020 2.07376 2.57523 2.07942 2.57523 2.07942 2.06868 2.07157 2.06869 2.07157 2.05196 2.07517 2.15605 2.05196 2.15605 2.07518 2.12266 2.07429 2.08623 2.10856 2.09220 2.08243 2.10856 2.09220 2.08243 2.12266 2.07429 2.08623 2.22457 2.00420 2.05442 2.22457 2.00420 2.05442 2.11165 2.14122 2.03032 2.11164 2.14123 2.03031 -0.00007 3.14126 -3.14125 0.00008 0.00024 -3.14127 3.14140 -0.00011 3.13927 -0.00287 -0.00189 3.13916 0.00025 -3.14125 3.14142 -0.00007 -0.00008 3.14126 -3.14127 0.00007 -0.00172 3.13931 3.13945 -0.00271 -0.00018 3.14132 -3.14151 -0.00001 -0.00017 -3.14151 3.14134 0.00000 3.14111 0.00061 0.00007 -3.14043 3.14109 0.00061 0.00008 -3.14040 0.00000 0.00012 0.00011 0.00012 0.00000 0.00011 -0.00011 0.00004 0.00001 -0.00011 0.00001 0.00004 0.00003 0.00000 0.00003 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00005 0.00006 -0.00001 0.00006 -0.00005 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00004 0.00001 -0.00005 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00005 0.00002 -0.00003 0.00000 -0.00005 0.00011 0.00010 -0.00009 0.00010 0.00011 -0.00009 -0.00026 0.00006 0.00003 -0.00026 0.00003 0.00006 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00005 0.00001 0.00005 -0.00014 -0.00018 0.00032 -0.00014 0.00032 -0.00019 0.00010 -0.00020 0.00010 0.00003 -0.00025 0.00021 0.00003 -0.00025 0.00021 0.00010 -0.00020 0.00010 -0.00008 -0.00019 0.00026 -0.00007 -0.00019 0.00026 0.00018 -0.00008 -0.00011 0.00018 -0.00008 -0.00011 0.00037 0.00079 -0.00016 0.00026 -0.00051 -0.00102 0.00005 -0.00047 0.00113 0.00190 0.00056 0.00134 -0.00051 -0.00102 0.00005 -0.00047 0.00036 0.00079 -0.00016 0.00026 0.00056 0.00134 0.00112 0.00190 0.00015 0.00067 -0.00028 0.00025 0.00015 -0.00028 0.00067 0.00025 0.00077 -0.00038 -0.00003 -0.00118 0.00078 -0.00038 -0.00003 -0.00118 -0.00006 0.00018 0.00031 0.00017 -0.00006 0.00031 -0.00005 0.00006 0.00002 -0.00005 0.00002 0.00006 0.00005 0.00001 0.00005 0.00001 0.00003 -0.00003 0.00003 -0.00003 0.00003 -0.00008 0.00005 0.00003 0.00005 -0.00008 -0.00006 0.00011 -0.00005 0.00002 -0.00008 0.00005 0.00003 -0.00008 0.00005 -0.00006 0.00011 -0.00005 0.00013 -0.00018 0.00005 0.00013 -0.00018 0.00005 -0.00007 0.00006 0.00001 -0.00007 0.00005 0.00001 0.00001 -0.00024 0.00007 -0.00018 0.00001 0.00034 -0.00005 0.00028 0.00009 0.00007 0.00015 0.00013 0.00001 0.00033 -0.00006 0.00027 0.00002 -0.00024 0.00008 -0.00018 0.00012 0.00010 0.00005 0.00003 -0.00002 -0.00035 0.00023 -0.00009 -0.00003 0.00023 -0.00035 -0.00009 -0.00026 -0.00036 -0.00024 -0.00034 -0.00025 -0.00037 -0.00023 -0.00035 0.00005 0.00028 0.00022 0.00028 0.00005 0.00021 -0.00031 0.00012 0.00005 -0.00031 0.00005 0.00012 0.00006 0.00000 0.00006 0.00000 0.00004 0.00002 0.00004 0.00002 -0.00011 -0.00026 0.00037 -0.00010 0.00037 -0.00027 0.00005 -0.00009 0.00005 0.00006 -0.00032 0.00026 0.00006 -0.00032 0.00026 0.00004 -0.00009 0.00004 0.00005 -0.00037 0.00032 0.00006 -0.00037 0.00031 0.00012 -0.00003 -0.00009 0.00012 -0.00003 -0.00009 0.00038 0.00055 -0.00009 0.00008 -0.00050 -0.00069 0.00000 -0.00020 0.00122 0.00197 0.00071 0.00147 -0.00050 -0.00069 -0.00001 -0.00020 0.00038 0.00055 -0.00009 0.00008 0.00068 0.00144 0.00117 0.00194 0.00012 0.00032 -0.00005 0.00015 0.00012 -0.00005 0.00032 0.00015 0.00051 -0.00074 -0.00027 -0.00152 0.00052 -0.00074 -0.00026 -0.00153 2.69433 2.69041 2.79019 2.69041 2.69432 2.79019 2.65535 2.07388 2.07025 2.65535 2.07025 2.07388 2.57529 2.07942 2.57529 2.07942 2.06872 2.07159 2.06872 2.07159 2.05186 2.07491 2.15642 2.05186 2.15642 2.07491 2.12271 2.07420 2.08627 2.10862 2.09187 2.08269 2.10862 2.09188 2.08269 2.12271 2.07420 2.08627 2.22463 2.00383 2.05473 2.22463 2.00383 2.05473 2.11177 2.14120 2.03022 2.11176 2.14120 2.03022 0.00031 -3.14138 -3.14134 0.00015 -0.00026 3.14123 3.14140 -0.00030 3.14048 -0.00090 -0.00118 3.14062 -0.00025 3.14125 3.14141 -0.00028 0.00030 -3.14138 -3.14136 0.00015 -0.00104 3.14075 3.14062 -0.00077 -0.00006 -3.14155 -3.14155 0.00014 -0.00005 -3.14155 -3.14153 0.00015 -3.14157 -0.00014 -0.00019 3.14124 -3.14157 -0.00013 -0.00018 3.14126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000036 0.003847 0.000783 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.339061e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 2 3 3 4 5 5 6 7 7 8 8 9 9 10 10 3 5 7 4 6 8 4 11 12 6 13 14 9 15 10 16 17 18 19 20 1.4257 1.4236 1.4764 1.4236 1.4257 1.4764 1.4053 1.0974 1.0955 1.4053 1.0955 1.0974 1.3628 1.1004 1.3628 1.1004 1.0947 1.0962 1.0947 1.0962 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 5 4 4 6 1 1 4 2 2 3 1 1 6 2 2 5 1 1 9 2 2 10 7 7 17 8 8 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 7 7 6 8 8 4 11 11 3 12 12 6 13 13 5 14 14 9 15 15 10 16 16 17 18 18 19 20 20 117.5689 118.8986 123.5325 117.5687 123.5324 118.8988 121.6196 118.8482 119.5321 120.8116 119.874 119.3144 120.8115 119.8742 119.3143 121.6197 118.8482 119.5321 127.4585 114.8321 117.7094 127.4584 114.8322 117.7095 120.9884 122.6831 116.3285 120.9882 122.6833 116.3285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 7 7 3 3 7 7 3 3 5 5 6 6 8 8 4 4 8 8 4 4 6 6 1 1 11 11 1 1 13 13 1 1 15 15 2 2 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 7 7 7 7 8 8 8 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 6 6 6 6 8 8 8 8 4 4 4 4 6 6 6 6 9 9 9 9 10 10 10 4 11 4 11 6 13 6 13 9 15 9 15 3 12 3 12 5 14 5 14 10 16 10 16 2 12 2 12 2 14 2 14 17 18 17 18 19 20 19 -0.0039 -180.019 -179.9804 0.0045 0.0137 180.0186 179.989 -0.006 179.8667 -0.1645 -0.1084 179.8605 0.0143 180.0198 179.9902 -0.0042 -0.0045 -180.0189 -179.9816 0.004 -0.0985 179.8692 179.8771 -0.1552 -0.0103 -180.0158 -179.9951 -0.0005 -0.0097 -179.9951 -180.0146 0.0 -180.0278 0.0347 0.0041 180.0666 -180.0287 0.0351 0.0045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.107 AuxInfo=1/0/N:9,10,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s2;s7;s8;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.789721 0.000000 1.394706 2.416067 0.000000 2.415758 1.394932 1.394804 0.000000 1.394919 2.416074 2.415987 2.789693 0.000000 2.416038 1.394987 2.789851 2.416070 1.394918 0.000000 1.454442 4.244163 2.467014 3.746219 2.468297 3.747210 0.000000 4.244297 1.454576 3.747282 2.468377 3.746796 2.467596 5.698739 0.000000 2.502268 5.160060 3.687068 4.876055 3.018117 4.392245 1.348971 6.589255 0.000000 5.159893 2.502212 4.391894 3.017732 4.876564 3.687659 6.588831 1.348989 7.532521 0.000000 2.165372 3.394870 1.087429 2.144739 3.407923 3.877166 2.700499 4.611540 3.965602 5.058684 0.000000 3.387865 2.174369 2.134698 1.087013 3.876229 3.413257 4.600505 2.717568 5.790062 2.794732 2.435061 0.000000 2.174290 3.388074 3.413001 3.876074 1.086854 2.134707 2.717598 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2.689199 4.719627 4.051650 5.171997 0.000000 3.455067 2.186366 2.163916 1.095501 3.917503 3.436993 4.663117 2.798903 5.940968 2.818192 2.482587 0.000000 2.186366 3.455067 3.436993 3.917502 1.095501 2.163916 2.798907 4.663120 2.818201 5.940969 4.346775 5.012938 0.000000 3.449493 2.178721 3.901197 3.431561 2.167828 1.097387 4.719627 2.689204 5.172003 4.051655 4.998583 4.346775 2.482586 0.000000 2.180615 4.895618 2.639340 4.043631 3.492913 4.640452 1.100379 6.353910 2.112457 7.125960 2.357138 4.703685 3.874193 5.613026 0.000000 4.895621 2.180616 4.640455 3.492915 4.043639 2.639346 6.353914 1.100379 7.125970 2.112458 5.613027 3.874190 4.703691 2.357145 7.009886 0.000000 3.525685 6.365492 4.640179 5.938050 4.185539 5.585377 2.142809 7.824269 1.094700 8.847100 4.695764 6.804034 3.881614 6.264163 2.438301 8.211033 0.000000 2.863500 5.308215 4.262655 5.287176 2.872595 4.240793 2.161526 6.675737 1.096228 7.854596 4.747845 6.310171 2.229436 4.709007 3.111433 6.863834 1.861333 0.000000 6.365490 3.525685 5.585374 4.185537 5.938054 4.640182 7.824265 2.142808 8.847101 1.094701 6.264157 3.881605 6.804036 4.695770 8.211024 2.438300 9.878968 8.806606 0.000000 5.308213 2.863502 4.240788 2.872593 5.287178 4.262657 6.675731 2.161527 7.854594 1.096227 4.709001 2.229428 6.310172 4.747850 6.863823 3.111434 8.806602 8.027930 1.861333 0.000000 4.6303252 0.6833602 0.5954777 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3089 LenP2D= 11137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 6.68D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 117 117 117 117 117 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -386.301134747445 -386.374832110083 -0.073697362638 -386.473891154872 -0.099059044790 -386.473561597294 0.000329557578 -386.474301384385 -0.000739787091 -386.474382943014 -0.000081558629 -386.474388583163 -0.000005640149 -386.474338427401 0.000050155762 -386.474338503064 -0.000000075663 -386.474338506421 -0.000000003356 -386.474338520826 -0.000000014405 -386.474338522628 -0.000000001802 -386.474338522675 -0.000000000047 -386.474338522677 -0.000000000002 -386.474338523 14 3.849759735941e+02 -1.803289633440e+03 5.785024982304e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27403056. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39001650e-04 5.63291165e-05 3.16151212e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.019396518 -0.001557681 -0.000450084 0.019274252 0.001387398 -0.000447614 0.009469838 0.011447116 0.002393857 -0.009126045 0.016824160 -0.001888105 0.009330068 -0.016758720 -0.001931426 -0.009363774 -0.011288422 0.002431158 -0.006443679 0.007072936 0.000718331 0.006326661 -0.007060547 0.000680418 -0.006848618 -0.001720522 0.000711725 0.006901598 0.001702321 0.000712838 -0.004726425 0.004619630 0.000384887 0.006715329 0.001544812 0.000825381 -0.006782848 -0.001627579 0.000828373 0.004709044 -0.004603280 0.000378417 -0.002270210 0.008264814 0.002274010 0.002265184 -0.008232529 0.002260309 -0.007347313 -0.000336916 -0.000535891 0.001624361 -0.006595184 -0.004416317 0.007309479 0.000357413 -0.000543184 -0.001620384 0.006560781 -0.004387081 0.019396518 0.006838090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -386.484238812289 -386.484311683107 -0.000072870818 -386.484311151129 0.000000531978 -386.484295003167 0.000016147962 -386.484294947698 0.000000055469 -386.484295107501 -0.000000159802 -386.484295142261 -0.000000034760 -386.484295143448 -0.000000001188 -386.484295143528 -0.000000000079 -386.484295143522 0.000000000006 -386.484295144 10 3.843582825600e+02 -1.787155589238e+03 5.707663383344e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27400456. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 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 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 -9.919404 -9.919380 -9.911386 -9.911378 -9.908888 -9.908862 -9.908151 -9.908150 -9.898007 -9.898001 -0.785943 -0.731628 -0.692974 -0.679327 -0.647036 -0.577519 -0.548431 -0.518229 -0.500402 -0.450058 -0.436580 -0.407457 -0.397345 -0.390340 -0.374493 -0.355414 -0.344942 -0.340983 -0.314121 -0.305869 -0.294980 -0.289113 -0.239648 -0.230526 -0.191321 -0.082910 -0.039245 -0.026318 0.037022 0.092457 0.100233 0.104003 0.110951 0.114618 0.120667 0.148452 0.156747 0.162370 0.177456 0.185705 0.205634 0.209131 0.230437 0.232553 0.256555 0.260979 0.266830 0.279718 0.301417 0.308921 0.318875 0.319761 0.319786 0.341070 0.346418 0.359764 0.362001 0.371953 0.380430 0.390241 0.400291 0.411715 0.419841 0.438102 0.443036 0.445970 0.457282 0.472471 0.493075 0.507097 0.509733 0.535684 0.564582 0.584403 0.634264 0.660893 0.680780 0.703510 0.756588 0.766785 0.780492 0.895272 0.907943 0.928934 0.947044 0.962419 0.967794 1.040922 1.042347 1.074009 1.097886 1.144617 1.163265 1.163619 1.260718 1.267417 1.333515 1.351486 1.424325 1.459225 22.270841 22.469359 22.505979 22.572737 22.590603 22.634080 22.703648 22.709442 22.746709 22.781774 15.953978 15.956561 15.955265 15.956117 15.953108 15.955851 15.954154 15.954438 15.955987 15.956625 1.489508 1.547084 1.553769 1.596012 1.646172 1.452565 1.449326 1.425814 1.238743 1.116432 1.162092 1.366310 1.180522 1.192534 1.205574 1.419688 1.244245 0.924189 1.200019 1.427584 1.350450 1.014036 1.083151 1.131487 1.209751 1.295746 1.378996 1.369968 1.502465 1.172238 1.137951 1.100993 1.189442 1.630310 1.122226 1.162701 1.159452 1.249347 1.082257 1.192746 1.126004 1.330152 0.895675 1.122906 1.058495 1.269500 1.110259 1.360534 1.328283 1.337286 1.424078 1.422454 1.437470 1.747614 2.302035 1.502628 1.320710 1.511183 1.934668 2.183334 2.216923 1.409848 1.932728 1.515297 1.955502 1.511716 1.482929 1.837816 2.478128 1.510344 2.090511 2.001582 2.590430 2.440546 3.441024 2.501736 2.080539 2.216981 2.672296 2.328153 1.871936 2.998066 3.045168 2.865504 2.991209 2.890354 2.964611 3.044736 3.123281 2.961353 2.649247 2.542148 2.575614 2.610452 2.605890 2.619365 2.768114 2.803529 2.778302 2.896100 57.410343 57.400933 57.396997 57.408288 57.407334 57.401796 57.397998 57.387523 57.400277 57.380405 3.843582825600D+02 PT504.700S 2017-05-31T01:56:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C H H H H H H H H H H 0.458457 0.458455 -0.413564 -0.409287 -0.409440 -0.413528 -0.207138 -0.207199 -0.581119 -0.580999 0.240982 0.246194 0.246330 0.240936 0.219120 0.219154 0.218227 0.228133 0.218181 0.228105 0.00000 -9.90886 -9.90815 -9.90815 -9.89801 -9.89800 -0.78594 -0.73163 -0.69297 -0.67933 -0.64704 -0.57752 -0.54843 -0.51823 -0.50040 -0.45006 -0.43658 -0.40746 -0.39734 -0.39034 -0.37449 -0.35541 -0.34494 -0.34098 -0.31412 -0.30587 -0.29498 -0.28911 -0.23965 -0.23053 -0.19132 -0.08291 -0.03925 -0.02632 0.03702 0.09246 0.10023 0.10400 0.11095 0.11462 0.12067 0.14845 0.15675 0.16237 0.17746 0.18571 0.20563 0.20913 0.23044 0.23255 0.25655 0.26098 0.26683 0.27972 0.30142 0.30892 0.31888 0.31976 0.31979 0.34107 0.34642 0.35976 0.36200 0.37195 0.38043 0.39024 0.40029 0.41171 0.41984 0.43810 0.44304 0.44597 0.45728 0.47247 0.49307 0.50710 0.50973 0.53568 0.56458 0.58440 0.63426 0.66089 0.68078 0.70351 0.75659 0.76679 0.78049 0.89527 0.90794 0.92893 0.94704 0.96242 0.96779 1.04092 1.04235 1.07401 1.09789 1.14462 1.16327 1.16362 1.26072 1.26742 1.33352 1.35149 1.42433 1.45922 22.27084 22.46936 22.50598 22.57274 22.59060 22.63408 22.70365 22.70944 22.74671 22.78177 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 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 -9.91940 -9.91938 -9.91139 -9.91138 -9.90889 -9.90886 -9.90815 -9.90815 -9.89801 -9.89800 -0.78594 -0.73163 -0.69297 -0.67933 -0.64704 -0.57752 -0.54843 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0.00023 0.00295 -0.54400 0.81607 -0.05973 1.60694 -1.26729 -1.10929 1.01718 0.47191 0.18800 0.25234 0.20193 0.16961 0.16117 -0.92980 -0.76374 0.73124 -0.28258 0.30043 -0.00877 0.31578 0.09212 -0.01960 -0.29663 -0.55636 1.14366 -0.33664 -1.86280 2.18432 0.52438 -1.90674 1.24049 -0.15782 -0.66544 -0.07629 -0.00602 0.02682 0.00938 -0.03786 -0.01656 0.05766 0.07138 -0.01808 0.04657 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 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.17439 0.81398 0.76027 0.41942 0.91033 0.91801 0.76560 -0.10379 -0.34628 0.20691 1.17439 0.81398 0.76027 0.41942 0.91033 0.91801 0.76560 -0.10379 -0.34628 0.20691 1.17440 0.81401 0.75222 0.55930 0.92523 0.92932 0.75425 0.09758 0.14213 0.25529 1.17437 0.81399 0.74886 0.57451 0.92923 0.92726 0.75822 0.12425 0.10670 0.24034 1.17437 0.81399 0.74886 0.57451 0.92923 0.92726 0.75822 0.12425 0.10670 0.24034 1.17440 0.81401 0.75222 0.55930 0.92523 0.92932 0.75424 0.09758 0.14213 0.25529 1.17445 0.81407 0.76227 0.47264 0.90859 0.94063 0.74586 0.00384 0.12445 0.25214 1.17445 0.81407 0.76227 0.47264 0.90859 0.94063 0.74586 0.00384 0.12445 0.25214 1.17442 0.81425 0.75195 0.60176 0.93662 0.93210 0.74212 0.17628 0.16492 0.27927 1.17442 0.81425 0.75195 0.60176 0.93662 0.93210 0.74212 0.17628 0.16492 0.27927 0.51581 0.25846 0.51689 0.25932 0.51689 0.25932 0.51581 0.25846 0.51655 0.26866 0.51655 0.26866 0.51277 0.27134 0.51451 0.27277 0.51277 0.27134 0.51451 0.27277 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C H H H H H H H H H H 0.481169 0.481168 -0.403724 -0.397734 -0.397736 -0.403724 -0.198932 -0.198933 -0.573689 -0.573687 0.225726 0.223788 0.223788 0.225725 0.214783 0.214783 0.215892 0.212723 0.215891 0.212723 0.00000 2.22468858e-06 -3.70550465e-07 8.23940606e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0021 0.0021 -53.0510 -51.0587 -66.7796 -0.3334 -0.0001 0.0033 3.9121 5.9044 -9.8165 -0.3334 -0.0001 0.0033 0.0001 -0.0160 10.6854 0.0000 -0.0055 2.8507 0.0000 -0.0073 2.7245 -0.0309 -1939.1779 -339.0305 -77.4871 -22.5840 -0.0002 -12.5546 -0.0150 -0.0004 -0.0325 -378.9870 -429.5621 -84.9677 0.0155 0.0001 -5.2012 0 -386.4842951 6.59E-9 6.42E-5 2.9085556,4.3897832,-7.2983389,-0.2478448,-0.0000803,0.0024372 C01 [X(C10H10)] 0.0000022 -0.0000004 0.0008239 @ 0.000018348 0.000042866 -0.000041866 -0.000018748 -0.000042040 -0.000041952 0.000116195 -0.000048174 0.000007722 -0.000235229 0.000119754 -0.000001288 0.000237531 -0.000120425 -0.000001674 -0.000116562 0.000047991 0.000007488 -0.000120698 0.000049770 0.000047801 0.000119555 -0.000049133 0.000048217 0.000000740 -0.000016913 0.000069862 -0.000000016 0.000016019 0.000070141 -0.000016296 0.000033568 0.000007106 0.000036206 -0.000010791 0.000012034 -0.000036755 0.000010642 0.000011954 0.000016142 -0.000033428 0.000007217 0.000039922 0.000014626 -0.000045568 -0.000039861 -0.000014656 -0.000045307 -0.000017034 -0.000004126 -0.000014432 -0.000003873 -0.000006594 -0.000041139 0.000016786 0.000004338 -0.000014890 0.000003647 0.000006706 -0.000041426 120.107 AuxInfo=1/0/N:9,10,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s2;s7;s8;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000066041 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.107 0 1 AuxInfo=1/0/N:9,10,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s2;s7;s8;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25938.inp" -scrdir="/scratch/" chk=000066041-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 000066041 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 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 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 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 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| 0.000202 0.000061 0.006742 0.001915 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.010468e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 445.5466870468 120 280 120 35 35 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:9,10,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s2;s7;s8;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.881981 0.000000 1.425748 2.459844 0.000000 2.471552 1.423556 1.405313 0.000000 1.423553 2.471553 2.436789 2.822116 0.000000 2.459844 1.425747 2.803811 2.436790 1.405315 0.000000 1.476388 4.357402 2.499393 3.803639 2.555043 3.833729 0.000000 4.357403 1.476389 3.833728 2.555044 3.803644 2.499396 5.833313 0.000000 2.546392 5.323662 3.793936 5.008577 3.093362 4.495476 1.362755 6.769731 0.000000 5.323660 2.546392 4.495472 3.093360 5.008579 3.793938 6.769727 1.362755 7.832311 0.000000 2.178721 3.449493 1.097387 2.167826 3.431560 3.901196 2.689199 4.719626 4.051650 5.171998 0.000000 3.455067 2.186366 2.163917 1.095501 3.917502 3.436992 4.663117 2.798903 5.940967 2.818192 2.482587 0.000000 2.186366 3.455066 3.436993 3.917502 1.095501 2.163916 2.798907 4.663119 2.818201 5.940969 4.346775 5.012937 0.000000 3.449492 2.178720 3.901196 3.431561 2.167828 1.097387 4.719627 2.689203 5.172003 4.051655 4.998582 4.346774 2.482586 0.000000 2.180615 4.895617 2.639340 4.043631 3.492913 4.640452 1.100379 6.353910 2.112457 7.125960 2.357138 4.703685 3.874192 5.613025 0.000000 4.895621 2.180616 4.640455 3.492916 4.043638 2.639346 6.353914 1.100379 7.125969 2.112458 5.613027 3.874190 4.703690 2.357144 7.009886 0.000000 3.525685 6.365491 4.640179 5.938050 4.185539 5.585378 2.142809 7.824269 1.094701 8.847100 4.695764 6.804034 3.881614 6.264163 2.438301 8.211032 0.000000 2.863500 5.308215 4.262654 5.287176 2.872595 4.240793 2.161526 6.675737 1.096227 7.854597 4.747845 6.310171 2.229437 4.709007 3.111432 6.863834 1.861333 0.000000 6.365490 3.525685 5.585374 4.185537 5.938053 4.640181 7.824265 2.142808 8.847101 1.094701 6.264157 3.881606 6.804036 4.695769 8.211024 2.438301 9.878968 8.806606 0.000000 5.308212 2.863502 4.240789 2.872593 5.287177 4.262657 6.675731 2.161527 7.854594 1.096228 4.709001 2.229428 6.310171 4.747849 6.863823 3.111435 8.806602 8.027929 1.861333 0.000000 C10H10 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 0 120.107 AuxInfo=1/0/N:9,10,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:20C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s2;s7;s8;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 4.6303256 0.6833602 0.5954778 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= 3240 NPrTT= 16530 LenC2= 3089 LenP2D= 11137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 6.68D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 117 117 117 117 117 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -386.326167702203 -386.393003620882 -0.066835918679 -386.482670355853 -0.089666734971 -386.479647661235 0.003022694618 -386.484140357943 -0.004492696708 -386.484303621607 -0.000163263664 -386.484308664219 -0.000005042612 -386.484296349121 0.000012315098 -386.484296424971 -0.000000075851 -386.484296421276 0.000000003695 -386.484296432718 -0.000000011441 -386.484296433274 -0.000000000556 -386.484296433326 -0.000000000052 -386.484296433325 0.000000000000 -386.484296433 14 3.843582535621e+02 -1.787155549140e+03 5.707663120979e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27400656. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27395963. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.72D-15 1.59D-09 XBig12= 8.44D+02 2.65D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.72D-15 1.59D-09 XBig12= 1.19D+02 3.67D+00. 60 vectors produced by pass 2 Test12= 4.72D-15 1.59D-09 XBig12= 7.00D-01 1.21D-01. 60 vectors produced by pass 3 Test12= 4.72D-15 1.59D-09 XBig12= 2.32D-04 2.70D-03. 36 vectors produced by pass 4 Test12= 4.72D-15 1.59D-09 XBig12= 1.83D-08 2.14D-05. 6 vectors produced by pass 5 Test12= 4.72D-15 1.59D-09 XBig12= 8.01D-13 1.95D-07. 2 vectors produced by pass 6 Test12= 4.72D-15 1.59D-09 XBig12= 2.97D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 284 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.884 -12.589 103.025 -0.003 0.012 42.626 467.598 -48.471 216.882 -0.011 0.032 60.290 (Enter /mnt/data/applications/G09/g09/l716.exe) PT501.500S 2017-05-31T02:00:04.000+02:00 -9.91940 -9.91938 -9.91139 -9.91138 -9.90889 -9.90886 -9.90815 -9.90815 -9.89801 -9.89800 -0.78594 -0.73163 -0.69297 -0.67933 -0.64704 -0.57752 -0.54843 -0.51823 -0.50040 -0.45006 -0.43658 -0.40746 -0.39734 -0.39034 -0.37449 -0.35541 -0.34494 -0.34099 -0.31412 -0.30587 -0.29498 -0.28911 -0.23965 -0.23053 -0.19132 -0.08291 -0.03925 -0.02632 0.03702 0.09246 0.10023 0.10400 0.11095 0.11462 0.12066 0.14845 0.15675 0.16237 0.17745 0.18570 0.20563 0.20913 0.23044 0.23255 0.25655 0.26096 0.26683 0.27972 0.30141 0.30892 0.31887 0.31976 0.31978 0.34106 0.34642 0.35975 0.36199 0.37195 0.38043 0.39023 0.40029 0.41172 0.41984 0.43809 0.44303 0.44597 0.45729 0.47247 0.49307 0.50710 0.50973 0.53568 0.56458 0.58440 0.63426 0.66090 0.68078 0.70352 0.75659 0.76679 0.78049 0.89527 0.90794 0.92893 0.94704 0.96242 0.96778 1.04093 1.04235 1.07400 1.09788 1.14462 1.16326 1.16362 1.26072 1.26741 1.33351 1.35149 1.42432 1.45923 22.27084 22.46936 22.50598 22.57274 22.59060 22.63408 22.70365 22.70944 22.74671 22.78177 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 C C C C C C C C C C H H H H H H H H H H 0.481113 0.481113 -0.403730 -0.397689 -0.397690 -0.403731 -0.198920 -0.198920 -0.573681 -0.573680 0.225725 0.223790 0.223790 0.225725 0.214783 0.214783 0.215889 0.212721 0.215888 0.212721 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C 0.481113 0.481113 -0.178005 -0.173899 -0.173900 -0.178006 0.015863 0.015863 -0.145071 -0.145071 0.00000 1.53186103e-06 4.37669929e-07 -8.23331244e-04 2.22883771e+02 -1.25892288e+01 1.03025308e+02 -3.12371154e-03 1.22893938e-02 4.26262115e+01 -12.8832 -0.0005 0.0004 0.0005 4.4675 15.3890 52.4367 87.6896 149.8744 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 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 52.4366 87.6845 149.8744 171.2388 251.0780 294.5296 392.3118 406.2783 451.2352 465.7847 550.2626 622.4814 637.1437 678.0214 699.8166 785.0258 809.7618 842.1115 863.9219 929.3146 930.0052 966.5411 976.2796 1005.4694 1007.9345 1010.8659 1029.2242 1032.4849 1133.2065 1192.5446 1222.6730 1226.0271 1290.8276 1299.6604 1334.8906 1371.4013 1419.4027 1432.2674 1438.7297 1509.4894 1563.7063 1616.2836 1639.3161 1644.0177 3086.8127 3087.1702 3103.5557 3103.6122 3118.2943 3118.5333 3145.3833 3150.1608 3204.9881 3205.0629 3.2554 2.4087 1.9992 3.3672 3.2332 2.3003 4.8492 2.6639 2.1193 3.2374 2.8052 1.8651 6.8698 1.4494 3.1456 2.6991 4.4423 1.2633 1.7873 1.3542 1.3506 1.3911 1.3812 2.9181 1.1688 1.1841 1.4996 1.5575 1.4324 1.2924 1.8339 2.4783 1.3753 1.4524 1.2494 3.3082 3.3666 1.2790 1.2957 2.5289 5.6697 5.9435 4.4121 4.4045 1.0807 1.0804 1.0708 1.0713 1.0878 1.0872 1.0949 1.0962 1.1140 1.1140 0.0053 0.0109 0.0265 0.0582 0.1201 0.1176 0.4397 0.2591 0.2542 0.4138 0.5004 0.4258 1.6431 0.3926 0.9077 0.9800 1.7162 0.5278 0.7860 0.6891 0.6882 0.7657 0.7756 1.7381 0.6996 0.7129 0.9360 0.9782 1.0837 1.0829 1.6153 2.1948 1.3502 1.4454 1.3117 3.6658 3.9962 1.5459 1.5802 3.3950 8.1681 9.1481 6.9859 7.0139 6.0672 6.0668 6.0769 6.0797 6.2320 6.2299 6.3824 6.4091 6.7422 6.7424 0.0298 0.0000 1.7233 0.4354 0.0000 0.0000 0.0001 1.4800 25.6257 3.7800 0.0001 0.0001 0.0000 1.0751 1.4009 0.0002 0.0000 0.0000 61.8517 0.0010 173.3483 0.0001 1.3502 5.0241 43.3520 0.0001 18.2006 0.0003 9.3365 0.0000 8.7944 0.0000 0.0000 2.7290 0.0000 23.1744 8.6875 0.0000 9.3939 18.8900 0.0000 0.0000 0.0001 36.2471 46.4055 0.0026 9.4274 0.0113 29.6669 0.0000 37.2074 0.0000 47.2139 0.0129 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.11 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 0.11 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.27 0.00 0.00 -0.27 0.00 0.00 0.12 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 0.12 0.00 0.00 0.18 0.00 0.00 0.18 0.00 0.00 -0.30 0.00 0.00 -0.49 0.00 0.00 -0.30 0.00 0.00 -0.49 0.00 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