Gaussian 09 GINC-KIMIK2021 CBGUSER 000138370 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 84.0749 0 1 AuxInfo=1/0/N:7,3,4,6,1,5,2/CRV:1.3,4.3,6.3,7.3/rA:19CC3CCC3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s2;s5;s6;s1;s1;s3;s3;s3;s4;s4;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11480.inp" -scrdir="/scratch/" chk=000138370.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 000138370 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 (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 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 2 3 8 9 4 5 10 11 12 13 14 15 6 16 7 17 18 19 1.513 1.5219 1.0974 1.0963 1.5077 1.348 1.095 1.0947 1.0952 1.0963 1.0932 1.0946 1.4464 1.0892 1.3384 1.0843 1.085 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 8 1 1 4 1 1 1 10 10 11 2 2 2 13 13 14 2 2 6 5 5 7 6 6 18 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 3 8 9 8 9 9 4 5 5 10 11 12 11 12 12 13 14 15 14 15 15 6 16 16 7 17 17 18 19 19 112.2245 109.2958 110.2549 108.6147 110.2794 105.9585 114.9011 125.1281 119.9623 111.2619 110.1478 111.2558 107.9632 108.1386 107.9459 110.2956 113.6456 110.2752 105.3241 107.6604 109.3747 126.8284 117.4663 115.7049 123.0974 119.5872 117.3025 120.2663 122.0832 117.6505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 8 9 9 2 2 2 8 8 8 9 9 9 1 1 1 5 5 5 1 1 4 4 2 2 16 16 5 5 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 4 5 4 5 4 5 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 6 16 6 16 7 17 7 17 18 19 18 19 -91.073 89.9923 148.37 -30.5647 32.2851 -146.6497 61.0504 -179.2622 -59.6004 -177.9994 -58.3121 61.3497 -62.2939 57.3934 177.0553 28.8765 146.8797 -89.903 -152.1291 -34.1259 89.0914 178.877 -0.8598 -0.0078 -179.7446 -179.9961 -1.3388 -0.2553 178.402 179.3453 -0.6795 0.6593 -179.3655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 114 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 19 19 19 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= 2211 NPrTT= 10914 LenC2= 2160 LenP2D= 7929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 2.11D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00306 0.00410 0.01414 0.01640 0.02196 0.02232 0.02791 0.02910 0.02949 0.04229 0.05323 0.05533 0.05646 0.06887 0.07176 0.09554 0.12954 0.15246 0.15493 0.15948 0.15999 0.16016 0.16037 0.16058 0.16120 0.16212 0.16652 0.20284 0.21567 0.22604 0.24518 0.28654 0.30535 0.32606 0.32916 0.33996 0.34123 0.34204 0.34247 0.34305 0.34325 0.34739 0.35115 0.35311 0.35416 0.35805 0.37151 0.39658 0.57948 0.60743 RFO step: Lambda=-3.27931212D-09. 1 2 0.00089797 0.00000038 0.00000029 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 2.87951 2.93470 2.09100 2.09946 2.86884 2.59657 2.08795 2.08888 2.08824 2.09378 2.08161 2.09322 2.76527 2.08080 2.58230 2.07684 2.06952 2.07379 1.98682 1.91256 1.90621 1.90207 1.88936 1.86266 2.01991 2.09784 2.16543 1.94866 1.92823 1.93384 1.87805 1.88554 1.88731 1.93948 1.97295 1.92749 1.87578 1.85998 1.88347 2.21964 2.05214 2.01141 2.16703 2.05490 2.06125 2.12435 2.12062 2.03822 -1.09747 2.04313 3.05092 -0.09166 1.01624 -2.12635 1.08134 -3.11252 -1.02124 -3.06128 -0.97196 1.11932 -1.04174 1.04758 3.13886 1.20757 -2.96482 -0.85276 -1.93299 0.17781 2.28987 -3.13611 0.00346 0.00440 -3.13922 3.13874 -0.00056 -0.00087 -3.14017 3.14102 -0.00178 -0.00288 3.13751 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00008 0.00000 -0.00004 0.00003 -0.00002 -0.00002 -0.00005 0.00005 0.00003 0.00000 -0.00003 -0.00001 -0.00011 -0.00007 0.00005 0.00005 0.00001 0.00007 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00109 0.00109 0.00100 0.00099 0.00108 0.00107 -0.00012 -0.00011 -0.00007 -0.00008 -0.00007 -0.00003 -0.00009 -0.00008 -0.00004 0.00052 0.00046 0.00054 0.00053 0.00046 0.00055 -0.00020 -0.00020 -0.00021 -0.00020 0.00003 0.00003 0.00003 0.00002 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00003 -0.00007 0.00002 0.00002 -0.00002 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00015 0.00025 0.00009 0.00020 0.00017 0.00027 0.00008 0.00007 0.00006 0.00010 0.00010 0.00008 0.00011 0.00010 0.00009 0.00005 0.00005 0.00003 -0.00006 -0.00006 -0.00008 -0.00002 -0.00007 0.00010 0.00004 -0.00009 -0.00022 -0.00004 -0.00017 -0.00015 0.00003 -0.00002 0.00016 0.00002 -0.00006 0.00000 0.00003 0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00004 -0.00010 0.00011 0.00002 -0.00006 0.00005 0.00001 -0.00006 -0.00004 0.00004 0.00005 -0.00001 -0.00003 -0.00002 -0.00010 -0.00007 0.00006 0.00005 0.00003 0.00005 -0.00002 0.00003 -0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00124 0.00134 0.00109 0.00119 0.00124 0.00134 -0.00004 -0.00004 -0.00001 0.00003 0.00002 0.00006 0.00002 0.00002 0.00006 0.00058 0.00051 0.00057 0.00047 0.00041 0.00046 -0.00022 -0.00027 -0.00011 -0.00016 -0.00006 -0.00019 -0.00001 -0.00014 -0.00016 -0.00001 -0.00003 0.00013 2.87953 2.93464 2.09100 2.09949 2.86888 2.59656 2.08796 2.08888 2.08825 2.09378 2.08161 2.09321 2.76528 2.08080 2.58230 2.07684 2.06952 2.07379 1.98689 1.91252 1.90611 1.90217 1.88938 1.86260 2.01996 2.09785 2.16537 1.94863 1.92828 1.93389 1.87804 1.88551 1.88729 1.93938 1.97288 1.92754 1.87582 1.86001 1.88352 2.21962 2.05217 2.01139 2.16701 2.05493 2.06124 2.12435 2.12061 2.03823 -1.09623 2.04447 3.05201 -0.09047 1.01748 -2.12500 1.08130 -3.11257 -1.02126 -3.06125 -0.97194 1.11937 -1.04171 1.04761 3.13891 1.20814 -2.96430 -0.85219 -1.93252 0.17822 2.29033 -3.13633 0.00319 0.00429 -3.13937 3.13868 -0.00075 -0.00089 -3.14031 3.14085 -0.00178 -0.00291 3.13763 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.002406 0.000898 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.721365e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 2 3 8 9 4 5 10 11 12 13 14 15 6 16 7 17 18 19 1.5238 1.553 1.1065 1.111 1.5181 1.374 1.1049 1.1054 1.105 1.108 1.1015 1.1077 1.4633 1.1011 1.3665 1.099 1.0951 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 8 1 1 4 1 1 1 10 10 11 2 2 2 13 13 14 2 2 6 5 5 7 6 6 18 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 3 8 9 8 9 9 4 5 5 10 11 12 11 12 12 13 14 15 14 15 15 6 16 16 7 17 17 18 19 19 113.8367 109.5818 109.218 108.9805 108.2524 106.7225 115.7326 120.1974 124.0699 111.6501 110.4795 110.8007 107.6043 108.0334 108.1349 111.1242 113.0415 110.4369 107.474 106.5689 107.915 127.1758 117.579 115.2451 124.1616 117.7373 118.101 121.7162 121.5023 116.7815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 8 8 9 9 2 2 2 8 8 8 9 9 9 1 1 1 5 5 5 1 1 4 4 2 2 16 16 5 5 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 4 5 4 5 4 5 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 6 16 6 16 7 17 7 17 18 19 18 -62.8803 117.0628 174.805 -5.252 58.2263 -121.8306 61.9565 -178.3343 -58.513 -175.3983 -55.6891 64.1322 -59.6871 60.022 179.8434 69.1885 -169.8715 -48.8596 -110.7521 10.1879 131.1998 -179.686 0.1981 0.2522 -179.8638 179.8363 -0.0319 -0.05 -179.9182 179.9671 -0.1017 -0.1652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 84.0749 AuxInfo=1/0/N:7,3,4,6,1,5,2/CRV:1.3,4.3,6.3,7.3/rA:19CC3CCC3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s2;s5;s6;s1;s1;s3;s3;s3;s4;s4;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.512969 0.000000 1.521936 2.519374 0.000000 2.546200 1.507692 3.368134 0.000000 2.540365 1.348049 3.377017 2.473964 0.000000 3.906037 2.499346 4.683600 2.971736 1.446378 0.000000 4.987294 3.708484 5.687690 4.310004 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 17 H 1S 2S 18 H 1S 2S 19 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 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 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|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.17423 0.81421 0.72491 0.66188 0.88166 0.91884 0.89164 0.13170 0.19030 0.14536 1.17445 0.81402 0.75826 0.35843 0.92023 0.87722 0.75699 -0.08505 -0.13697 0.15024 1.17423 0.81437 0.72929 0.66138 0.91363 0.91540 0.89037 0.20257 0.21383 0.15718 1.17417 0.81428 0.72532 0.72382 0.93374 0.88926 0.92379 0.24678 0.16420 0.23464 1.17435 0.81399 0.75251 0.51159 0.91633 0.91719 0.80644 0.03500 0.18479 0.25385 1.17442 0.81407 0.76779 0.41445 0.92637 0.93039 0.76157 -0.00696 0.05885 0.22248 1.17440 0.81423 0.75377 0.58748 0.93964 0.92265 0.76923 0.16724 0.20687 0.28424 0.51758 0.26402 0.51789 0.26699 0.51518 0.26939 0.51560 0.26489 0.51418 0.25771 0.51462 0.26001 0.51577 0.25520 0.51144 0.25041 0.52062 0.24946 0.52334 0.25393 0.51833 0.26949 0.51845 0.26151 -0.9448 -0.3733 0.0548 1.0174 -43.0423 -41.9590 -47.0902 -0.1979 -1.0452 1.5339 0.9882 2.0715 -3.0597 -0.1979 -1.0452 1.5339 10.2748 2.7613 3.1465 5.4738 -1.1307 -0.6717 -1.9881 -1.4094 2.6412 1.9601 -1051.6388 -296.2769 -116.3615 -1.2234 -19.2499 5.8005 -3.4496 -2.6973 -1.7047 -223.8150 -214.2525 -66.1260 8.0358 -0.5365 -0.1836 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:7,3,4,6,1,5,2/CRV:1.3,4.3,6.3,7.3/rA:19CC3CCC3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s2;s5;s6;s1;s1;s3;s3;s3;s4;s4;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.523773 0.000000 1.552977 2.578038 0.000000 2.575908 1.518124 3.164795 0.000000 2.513186 1.374046 3.611514 2.555356 0.000000 3.913286 2.541505 4.906886 3.110088 1.463320 0.000000 5.007920 3.784478 6.015861 4.476325 2.500858 1.366492 0.000000 1.106508 2.162504 2.180342 3.509761 2.591814 4.052723 4.912202 0.000000 1.110985 2.161168 2.174118 2.820503 3.237978 4.555509 5.685497 1.779350 0.000000 2.213285 2.879121 1.104895 2.894701 4.102954 5.238519 6.465245 3.110684 2.530537 0.000000 2.198826 3.525777 1.105390 4.172370 4.496574 5.868446 6.913220 2.496765 2.515391 1.783661 0.000000 2.202660 2.839984 1.105047 3.524024 3.572056 4.756450 5.748441 2.556000 3.101565 1.788259 1.789810 0.000000 2.931819 2.178237 2.943354 1.107982 3.227726 3.766992 5.099597 3.927121 3.309084 2.414327 3.981413 3.153473 0.000000 3.530958 2.197075 4.209563 1.101539 2.728537 2.723799 4.039841 4.339301 3.783326 3.951059 5.242962 4.435673 1.781564 0.000000 2.770135 2.169334 3.410912 1.107684 3.329107 3.970456 5.316193 3.770491 2.561185 3.002544 4.247884 4.054562 1.776107 1.786339 0.000000 2.672108 2.121645 3.787174 3.530584 1.101110 2.174429 2.703620 2.274066 3.450205 4.521592 4.485371 3.672372 4.140101 3.817199 4.206020 0.000000 4.318042 2.807762 5.197569 2.793024 2.201392 1.099017 2.118942 4.700750 4.852959 5.301564 6.233666 5.106445 3.401456 2.066485 3.646063 3.138622 0.000000 6.007980 4.691675 6.977002 5.150206 3.497033 2.154086 1.095141 5.981397 6.651563 7.339379 7.917054 6.686037 5.737438 4.519938 5.986984 3.795424 2.460180 0.000000 5.121274 4.148333 6.151148 5.122507 2.775293 2.153780 1.097403 4.786245 5.838835 6.764571 6.933607 5.839126 5.744737 4.865982 5.929909 2.518157 3.109541 1.867264 0.000000 5.5305828 1.2389306 1.0877222 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2211 NPrTT= 10914 LenC2= 2154 LenP2D= 7878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 1.97D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -273.300009247471 -273.377019609095 -0.077010361624 -273.507350252310 -0.130330643216 -273.506130890306 0.001219362004 -273.508172926250 -0.002042035944 -273.508260205938 -0.000087279688 -273.508269535999 -0.000009330060 -273.508271258985 -0.000001722986 -273.508476519105 -0.000205260120 -273.508476599839 -0.000000080735 -273.508476600616 -0.000000000776 -273.508476606741 -0.000000006125 -273.508476608779 -0.000000002038 -273.508476608794 -0.000000000015 -273.508476608796 -0.000000000001 -273.508476609 15 2.723682509353e+02 -1.203505135238e+03 3.727800764432e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10947527. IVT= 46224 IEndB= 46224 NGot= 939524096 MDV= 929507528 LenX= 929507528 LenY= 929498251 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.71718240e-01 -1.46854480e-01 2.15579644e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.013122063 0.006000430 0.008534659 -0.011156206 -0.021297366 -0.001861447 -0.006640740 0.002253125 -0.005352971 -0.007614362 -0.001913030 -0.007006935 0.002585197 0.015590873 0.003436104 -0.013833481 -0.007127188 0.000039861 0.022006247 0.009147236 -0.001009100 0.000704423 0.005534769 0.004810389 -0.003608887 -0.006023708 0.001337174 -0.001316890 -0.003829558 -0.005881961 -0.007254644 0.002864177 0.000614015 0.003572775 0.003643941 -0.002504501 -0.006993099 -0.002691149 -0.000252999 0.006977730 -0.001809389 -0.001485724 0.001379319 -0.006876521 0.005021289 0.001711910 0.008253424 0.003060065 -0.002348580 -0.009172953 -0.002432092 0.007910857 -0.000212323 -0.001184561 0.000796369 0.007665211 0.002118736 0.022006247 0.007086392 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -273.514902017432 -273.515031362942 -0.000129345510 -273.515105263327 -0.000073900385 -273.515105203497 0.000000059830 -273.515105367385 -0.000000163888 -273.515105406822 -0.000000039437 -273.515105417398 -0.000000010577 -273.515105418203 -0.000000000805 -273.515105418244 -0.000000000041 -273.515105418249 -0.000000000005 -273.515105418 10 2.719289148853e+02 -1.194586442212e+03 3.685693826782e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10946683. IVT= 46224 IEndB= 46224 NGot= 939524096 MDV= 929507528 LenX= 929507528 LenY= 929498251 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= 4465 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 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 -9.909581 -9.901104 -9.896341 -9.892093 -9.889460 -9.886783 -9.884835 -0.742285 -0.695823 -0.655002 -0.614233 -0.563975 -0.503569 -0.466354 -0.422647 -0.403186 -0.382028 -0.370112 -0.354499 -0.342077 -0.330511 -0.317568 -0.310182 -0.291593 -0.279598 -0.268892 -0.184696 -0.050045 0.039839 0.085174 0.104277 0.108493 0.118549 0.126449 0.138512 0.143013 0.162765 0.169438 0.176015 0.186876 0.189097 0.200820 0.212685 0.226930 0.247041 0.254615 0.262858 0.276311 0.279325 0.308200 0.317510 0.328068 0.338704 0.364751 0.371030 0.376054 0.397584 0.415559 0.421505 0.446616 0.460457 0.481782 0.503044 0.510399 0.546703 0.617718 0.639350 0.685525 0.740690 0.863700 0.877834 0.903542 0.917086 0.994230 1.013204 1.052388 1.071441 1.088981 1.102267 1.118659 1.143415 1.183498 1.185701 1.252089 1.328343 1.346883 1.401601 22.356549 22.494695 22.579857 22.624734 22.664015 22.693813 22.761624 15.957582 15.956525 15.957878 15.955119 15.956045 15.956894 15.957899 1.445440 1.479619 1.433434 1.446802 1.392846 1.399043 1.174590 1.014086 1.016985 1.007372 1.049104 1.164591 1.068188 1.165543 1.204861 1.147866 1.141610 1.309243 1.021907 1.183385 1.355304 1.323512 1.058270 0.996006 1.040643 1.139431 1.124420 0.986874 0.945136 1.077727 1.029682 0.988555 1.179508 1.130467 1.038340 1.160685 1.247789 1.096167 1.142269 1.231137 1.219574 1.290542 1.336471 1.318037 1.598140 1.654376 1.287973 1.666114 2.241907 1.491156 1.677354 2.031289 1.893818 1.595648 2.647936 1.719301 1.811182 2.476162 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-0.09912 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 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 17 H 1S 2S 18 H 1S 2S 19 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 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 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|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.17429 0.81423 0.72418 0.66831 0.87292 0.91219 0.87969 0.11700 0.19737 0.14547 1.17449 0.81407 0.75900 0.37670 0.91360 0.86046 0.75916 -0.08606 -0.14167 0.12817 1.17427 0.81440 0.72588 0.68270 0.89174 0.91900 0.88670 0.18606 0.23272 0.17418 1.17419 0.81431 0.72250 0.73554 0.93185 0.88334 0.91521 0.25544 0.16787 0.21792 1.17441 0.81402 0.75303 0.53833 0.90671 0.89757 0.80387 0.04587 0.18338 0.25384 1.17447 0.81412 0.76595 0.44067 0.91501 0.90245 0.77019 -0.00048 0.08583 0.20624 1.17444 0.81428 0.75356 0.59582 0.92785 0.89925 0.77803 0.16043 0.20783 0.28524 0.51486 0.26987 0.51091 0.28717 0.51252 0.26910 0.51103 0.27060 0.51018 0.26361 0.50722 0.25924 0.51307 0.25926 0.50792 0.26988 0.51517 0.26548 0.51735 0.27651 0.51317 0.27635 0.51293 0.27500 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C C H H H H H H H H H H H H -0.505641 0.442073 -0.687647 -0.818184 -0.371029 -0.074445 -0.596725 0.215267 0.201918 0.218379 0.218372 0.226215 0.233539 0.227677 0.222195 0.219343 0.206139 0.210485 0.212069 0.00000 -4.05935140e-01 -1.38114668e-01 -3.28681021e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0318 -0.3511 -0.0835 1.0931 -43.2403 -42.3900 -47.0193 0.1188 -0.9756 2.2365 0.9762 1.8265 -2.8028 0.1188 -0.9756 2.2365 9.9023 1.2147 1.4505 3.4318 -0.6967 -0.5540 -3.6529 -0.6927 2.6859 3.6089 -1143.7719 -267.7693 -121.9975 -11.9453 -29.9119 -6.3655 -17.1683 -10.6413 -19.7615 -233.5633 -230.6720 -63.3908 4.8708 -2.5122 -2.8345 0 -273.5151054 4.665E-9 8.368E-6 0.7258024,1.3579853,-2.0837877,0.0882929,-0.7253037,1.6628047 C01 [X(C7H12)] -0.4059351 -0.1381147 -0.0328681 @ -0.000015404 0.000015465 -0.000021683 -0.000000109 0.000013389 -0.000003185 0.000006851 -0.000007444 0.000010608 0.000000207 -0.000024914 0.000003979 -0.000003473 -0.000001750 0.000009127 -0.000005353 0.000000428 -0.000004305 0.000001776 0.000009358 -0.000007817 0.000001202 0.000002173 -0.000005432 0.000003789 0.000001394 0.000008774 0.000000274 -0.000012467 -0.000000893 -0.000002944 -0.000003537 -0.000011735 -0.000003900 -0.000010177 -0.000012511 0.000002316 -0.000001372 0.000011210 0.000007751 0.000002186 0.000014422 0.000005559 0.000001071 0.000011484 -0.000000170 0.000007506 -0.000009781 0.000003986 -0.000002717 0.000010730 0.000000960 0.000003172 0.000002506 -0.000003317 0.000008237 -0.000005498 84.0749 AuxInfo=1/0/N:7,3,4,6,1,5,2/CRV:1.3,4.3,6.3,7.3/rA:19CC3CCC3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s2;s5;s6;s1;s1;s3;s3;s3;s4;s4;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000138370 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 84.0749 0 1 AuxInfo=1/0/N:7,3,4,6,1,5,2/CRV:1.3,4.3,6.3,7.3/rA:19CC3CCC3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s2;s5;s6;s1;s1;s3;s3;s3;s4;s4;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29970.inp" -scrdir="/scratch/" chk=000138370-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 000138370 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 (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| 0.000174 0.000047 0.020366 0.008217 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.328217e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 280.5730403841 94 216 94 27 27 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:7,3,4,6,1,5,2/CRV:1.3,4.3,6.3,7.3/rA:19CC3CCC3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s2;s5;s6;s1;s1;s3;s3;s3;s4;s4;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.523773 0.000000 1.552977 2.578038 0.000000 2.575908 1.518123 3.164794 0.000000 2.513186 1.374047 3.611514 2.555356 0.000000 3.913286 2.541506 4.906886 3.110089 1.463320 0.000000 5.007919 3.784478 6.015860 4.476325 2.500857 1.366491 0.000000 1.106509 2.162505 2.180341 3.509761 2.591815 4.052724 4.912202 0.000000 1.110985 2.161168 2.174118 2.820503 3.237979 4.555510 5.685497 1.779350 0.000000 2.213285 2.879121 1.104895 2.894700 4.102954 5.238519 6.465245 3.110684 2.530537 0.000000 2.198827 3.525777 1.105391 4.172370 4.496574 5.868447 6.913220 2.496764 2.515391 1.783662 0.000000 2.202661 2.839985 1.105047 3.524025 3.572057 4.756451 5.748441 2.556000 3.101566 1.788259 1.789810 0.000000 2.931819 2.178237 2.943354 1.107982 3.227727 3.766993 5.099597 3.927122 3.309085 2.414327 3.981414 3.153473 0.000000 3.530957 2.197075 4.209563 1.101540 2.728537 2.723799 4.039840 4.339302 3.783326 3.951058 5.242963 4.435674 1.781565 0.000000 2.770134 2.169334 3.410912 1.107683 3.329106 3.970456 5.316192 3.770491 2.561185 3.002544 4.247884 4.054562 1.776107 1.786338 0.000000 2.672108 2.121645 3.787174 3.530584 1.101111 2.174430 2.703621 2.274066 3.450205 4.521591 4.485370 3.672372 4.140101 3.817199 4.206020 0.000000 4.318042 2.807762 5.197569 2.793024 2.201392 1.099017 2.118941 4.700751 4.852960 5.301563 6.233667 5.106446 3.401456 2.066485 3.646063 3.138623 0.000000 6.007980 4.691675 6.977002 5.150206 3.497032 2.154086 1.095141 5.981397 6.651563 7.339378 7.917054 6.686037 5.737438 4.519937 5.986983 3.795424 2.460180 0.000000 5.121274 4.148334 6.151147 5.122507 2.775293 2.153779 1.097404 4.786245 5.838835 6.764570 6.933607 5.839126 5.744737 4.865981 5.929909 2.518157 3.109541 1.867264 0.000000 C7H12 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 84.0749 AuxInfo=1/0/N:7,3,4,6,1,5,2/CRV:1.3,4.3,6.3,7.3/rA:19CC3CCC3C3C3HHHHHHHHHHHH/rB:s1;s1;s2;s2;s5;s6;s1;s1;s3;s3;s3;s4;s4;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 5.5305826 1.2389307 1.0877223 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= 2211 NPrTT= 10914 LenC2= 2154 LenP2D= 7878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 1.97D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -273.323215309553 -273.392980127501 -0.069764817948 -273.513161976354 -0.120181848853 -273.509446233685 0.003715742669 -273.514918632921 -0.005472399236 -273.515109056492 -0.000190423571 -273.515116044416 -0.000006987924 -273.515118180330 -0.000002135914 -273.515123902324 -0.000005721994 -273.515124004264 -0.000000101940 -273.515124001418 0.000000002846 -273.515124007737 -0.000000006319 -273.515124008252 -0.000000000515 -273.515124008296 -0.000000000044 -273.515124008308 -0.000000000012 -273.515124008309 -0.000000000001 -273.515124008 16 2.719288300407e+02 -1.194586357400e+03 3.685693629673e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10947031. IVT= 46572 IEndB= 46572 NGot= 2818572288 MDV= 2808555372 LenX= 2808555372 LenY= 2808546095 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= 4465 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 2818572000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10944386. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.02D-15 1.67D-09 XBig12= 3.52D+02 1.75D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.02D-15 1.67D-09 XBig12= 9.05D+01 1.53D+00. 57 vectors produced by pass 2 Test12= 3.02D-15 1.67D-09 XBig12= 3.92D-01 1.05D-01. 57 vectors produced by pass 3 Test12= 3.02D-15 1.67D-09 XBig12= 3.91D-05 1.15D-03. 20 vectors produced by pass 4 Test12= 3.02D-15 1.67D-09 XBig12= 1.56D-09 4.25D-06. 1 vectors produced by pass 5 Test12= 3.02D-15 1.67D-09 XBig12= 3.26D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 249 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.084 -13.243 71.094 5.350 1.348 49.457 253.831 -48.191 119.713 16.734 0.670 75.397 (Enter /mnt/data/applications/G09/g09/l716.exe) PT252.100S 2017-07-12T15:40:15.000+02:00 -9.90958 -9.90110 -9.89635 -9.89210 -9.88946 -9.88678 -9.88484 -0.74229 -0.69582 -0.65500 -0.61423 -0.56398 -0.50357 -0.46635 -0.42266 -0.40319 -0.38203 -0.37011 -0.35450 -0.34207 -0.33051 -0.31757 -0.31018 -0.29159 -0.27960 -0.26889 -0.18470 -0.05004 0.03985 0.08517 0.10429 0.10850 0.11855 0.12645 0.13851 0.14301 0.16277 0.16944 0.17602 0.18689 0.18910 0.20082 0.21268 0.22693 0.24705 0.25462 0.26285 0.27633 0.27934 0.30822 0.31753 0.32805 0.33871 0.36476 0.37104 0.37607 0.39761 0.41557 0.42149 0.44662 0.46045 0.48179 0.50306 0.51038 0.54672 0.61772 0.63934 0.68547 0.74074 0.86371 0.87781 0.90355 0.91709 0.99424 1.01321 1.05239 1.07145 1.08898 1.10227 1.11866 1.14342 1.18350 1.18572 1.25208 1.32838 1.34689 1.40163 22.35655 22.49469 22.57985 22.62473 22.66401 22.69381 22.76162 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C C H H H H H H H H H H H H -0.505627 0.441866 -0.687573 -0.818111 -0.370923 -0.074409 -0.596759 0.215256 0.201936 0.218376 0.218358 0.226211 0.233543 0.227663 0.222223 0.219309 0.206095 0.210501 0.212064 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 C C C C C C C -0.088435 0.441866 -0.024627 -0.134681 -0.151614 0.131687 -0.174195 0.00000 -4.09207565e-01 1.32103234e-01 -7.85766568e-03 1.31083723e+02 -1.32425395e+01 7.10937284e+01 5.35041219e+00 1.34823224e+00 4.94572181e+01 -17.9988 -7.0584 -0.0006 -0.0003 0.0005 12.6140 44.8312 99.2811 143.2227 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 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 44.6814 99.2581 143.2005 172.1199 187.8057 249.3568 291.3407 358.1937 424.0715 476.8049 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