Gaussian 09 GINC-KIMIK2064 CBGUSER 000073937 EM64L-G09RevD.01 6-Jun-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 96.0856 0 1 AuxInfo=1/0/N:8,7,3,5,1,6,2,4/CRV:6.3,8.3/rA:22CCCC3CC3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s4;s7;s1;s1;s2;s2;s3;s3;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32096.inp" -scrdir="/scratch/" chk=000073937.chk nprocshared=4 mem=3GB #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 000073937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 7 8 8 8 2 3 9 10 4 11 12 5 13 14 6 7 6 15 16 17 8 18 19 20 21 22 1.531 1.524 1.0976 1.0959 1.5087 1.0963 1.0973 1.5289 1.0975 1.0958 1.3443 1.5002 1.5004 1.096 1.0965 1.0869 1.516 1.0974 1.0966 1.0948 1.0954 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 9 1 1 1 4 4 11 1 1 1 5 5 13 2 2 6 3 3 3 6 6 15 4 4 5 4 4 4 8 8 18 7 7 7 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 9 10 9 10 10 4 11 12 11 12 12 5 13 14 13 14 14 6 7 7 6 15 16 15 16 16 5 17 17 8 18 19 18 19 19 20 21 22 21 22 22 111.2342 109.5214 109.6538 109.3465 110.1268 106.8554 113.5911 108.2904 109.2578 110.1192 108.3552 107.0233 111.0455 109.342 110.1866 109.5917 109.7049 106.8764 121.9125 116.1464 121.941 113.2462 108.9493 109.7574 109.3644 108.3241 107.0109 123.6633 119.7328 116.6034 111.6708 110.0373 110.1242 108.8574 110.123 105.8559 110.1402 111.4349 111.4597 107.7906 107.7866 108.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3 3 3 9 9 9 10 10 10 2 2 2 9 9 9 10 10 10 1 1 11 11 12 12 1 1 1 13 13 13 14 14 14 2 2 7 7 2 2 2 6 6 6 3 3 15 15 16 16 4 4 4 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 2 2 2 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 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 11 12 4 11 12 4 11 12 5 13 14 5 13 14 5 13 14 6 7 6 7 6 7 6 15 16 6 15 16 6 15 16 5 17 5 17 8 18 19 8 18 19 4 17 4 17 4 17 20 21 22 20 21 22 20 21 22 -43.2465 -165.907 77.8555 77.7406 -44.9199 -161.1573 -165.3041 72.0354 -44.202 58.4304 -62.6229 -179.808 -62.6593 176.2874 59.1023 -179.7867 59.16 -58.0251 13.6117 -166.4717 135.2588 -44.8246 -107.9948 71.9218 -43.0675 -165.0076 78.1213 77.8388 -44.1013 -160.9724 -165.1099 72.95 -43.9211 1.5895 -178.6772 -178.3223 1.411 90.0774 -148.917 -32.5978 -90.0061 30.9996 147.3187 13.5768 -166.1642 135.2845 -44.4565 -108.4164 71.8426 179.6769 60.0993 -60.7344 57.9873 -61.5903 177.576 -57.6472 -177.2249 61.9415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 2926 NPrTT= 14406 LenC2= 2870 LenP2D= 10527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.83D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00484 0.00570 0.00640 0.01219 0.01376 0.01721 0.02993 0.03103 0.04168 0.04321 0.04414 0.04976 0.05315 0.05527 0.05639 0.05682 0.05793 0.06027 0.07415 0.08013 0.08038 0.09333 0.09454 0.09477 0.09550 0.11815 0.12206 0.12988 0.15733 0.16010 0.16034 0.16431 0.18605 0.19078 0.21835 0.23248 0.26106 0.28373 0.28809 0.28986 0.30510 0.31347 0.32197 0.33716 0.33935 0.33950 0.33976 0.34047 0.34077 0.34112 0.34136 0.34148 0.34155 0.34197 0.34388 0.34530 0.35027 0.36499 0.55563 RFO step: Lambda=-1.04504543D-07. 1 2 3 0.00179259 0.00000294 0.00000000 0.00000274 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.92297 2.92061 2.09511 2.09210 2.88486 2.09495 2.10110 2.92406 2.09484 2.09173 2.57570 2.87876 2.87300 2.09530 2.10101 2.08016 2.93501 2.09194 2.09859 2.08972 2.08794 2.08888 1.93187 1.90853 1.92106 1.90257 1.93019 1.86835 1.96993 1.91747 1.91487 1.91595 1.89792 1.84332 1.92969 1.90228 1.93134 1.90814 1.92267 1.86850 2.11855 2.03947 2.12516 1.95759 1.92102 1.91582 1.91268 1.90953 1.84374 2.17274 2.07356 2.03688 1.98085 1.91333 1.90951 1.90015 1.89428 1.86189 1.93475 1.93008 1.94743 1.88900 1.87859 1.88174 -0.80464 -2.94922 1.31485 1.29164 -0.85293 -2.87205 -2.94374 1.19487 -0.82425 1.06754 -1.03029 -3.08054 -1.03231 -3.13014 1.10280 -3.08187 1.10348 -0.94676 0.27675 -2.86912 2.42217 -0.72370 -1.85231 1.28500 -0.76996 -2.90430 1.35667 1.32436 -0.80998 -2.83220 -2.91014 1.23871 -0.78351 0.00755 -3.13492 -3.12956 0.01116 1.27381 -2.88065 -0.84456 -1.87207 0.25665 2.29274 0.24665 -2.89408 2.38572 -0.75501 -1.88357 1.25888 -3.11875 1.06924 -1.02517 1.02840 -1.06680 3.12197 -0.99187 -3.08707 1.10171 -0.00002 -0.00005 0.00000 0.00002 0.00000 0.00006 0.00000 0.00002 0.00000 0.00002 -0.00007 0.00006 -0.00002 0.00002 0.00002 0.00002 -0.00005 -0.00001 0.00003 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00012 -0.00008 0.00000 0.00003 -0.00008 -0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00002 0.00000 0.00004 0.00000 -0.00002 0.00000 -0.00023 0.00004 0.00004 0.00004 0.00002 0.00002 0.00022 0.00004 -0.00020 0.00004 -0.00003 -0.00008 0.00016 -0.00025 0.00007 -0.00009 0.00003 0.00008 0.00014 0.00007 -0.00008 0.00006 -0.00011 -0.00008 -0.00002 -0.00007 0.00008 0.00011 -0.00010 0.00000 -0.00004 -0.00001 0.00003 0.00003 0.00006 -0.00009 0.00020 -0.00003 -0.00010 0.00012 0.00001 -0.00023 0.00004 0.00015 0.00014 -0.00017 -0.00012 -0.00005 0.00060 0.00078 0.00079 0.00081 0.00100 0.00101 0.00062 0.00081 0.00081 -0.00062 -0.00083 -0.00073 -0.00084 -0.00105 -0.00095 -0.00075 -0.00095 -0.00085 -0.00048 -0.00049 -0.00075 -0.00077 -0.00069 -0.00071 0.00038 0.00043 0.00045 0.00059 0.00064 0.00065 0.00047 0.00052 0.00053 0.00028 0.00006 0.00029 0.00007 -0.00086 -0.00059 -0.00093 -0.00088 -0.00060 -0.00095 -0.00023 -0.00002 -0.00031 -0.00010 -0.00030 -0.00009 -0.00086 -0.00077 -0.00089 -0.00105 -0.00096 -0.00108 -0.00085 -0.00076 -0.00088 -0.00006 -0.00014 -0.00002 0.00003 0.00007 0.00014 -0.00002 0.00000 0.00000 0.00002 -0.00011 0.00019 -0.00013 0.00003 0.00005 0.00003 -0.00005 -0.00004 0.00004 -0.00001 0.00004 0.00001 0.00006 -0.00020 0.00010 -0.00001 -0.00001 0.00006 0.00001 -0.00010 0.00018 0.00002 0.00012 -0.00025 -0.00013 0.00011 -0.00005 -0.00004 0.00001 0.00012 0.00012 0.00019 -0.00031 -0.00022 0.00002 0.00022 -0.00022 0.00028 -0.00007 -0.00003 -0.00003 0.00006 0.00019 -0.00010 -0.00014 -0.00001 -0.00005 0.00011 0.00001 0.00000 -0.00001 0.00006 -0.00004 -0.00002 0.00083 0.00087 0.00112 0.00072 0.00076 0.00101 0.00074 0.00078 0.00103 0.00034 0.00041 0.00022 0.00056 0.00063 0.00044 0.00050 0.00056 0.00038 -0.00138 -0.00092 -0.00148 -0.00102 -0.00170 -0.00124 -0.00090 -0.00049 -0.00054 -0.00088 -0.00047 -0.00052 -0.00076 -0.00034 -0.00039 0.00075 0.00101 0.00027 0.00053 -0.00106 -0.00102 -0.00103 -0.00060 -0.00055 -0.00057 0.00042 0.00017 0.00014 -0.00011 0.00010 -0.00016 -0.00261 -0.00269 -0.00265 -0.00260 -0.00268 -0.00265 -0.00270 -0.00277 -0.00274 0.00006 -0.00022 -0.00003 0.00006 -0.00001 0.00013 -0.00003 0.00002 -0.00001 0.00005 -0.00009 0.00019 -0.00009 0.00003 0.00003 0.00003 -0.00027 0.00000 0.00009 0.00003 0.00006 0.00004 0.00028 -0.00016 -0.00010 0.00003 -0.00004 -0.00002 0.00017 -0.00035 0.00025 -0.00007 0.00015 -0.00017 0.00001 0.00017 -0.00013 0.00002 -0.00010 0.00004 0.00011 0.00013 -0.00023 -0.00011 -0.00008 0.00022 -0.00026 0.00027 -0.00004 0.00000 0.00004 -0.00003 0.00038 -0.00013 -0.00024 0.00012 -0.00004 -0.00012 0.00005 0.00014 0.00013 -0.00011 -0.00015 -0.00007 0.00142 0.00165 0.00191 0.00154 0.00176 0.00202 0.00136 0.00159 0.00184 -0.00029 -0.00042 -0.00050 -0.00028 -0.00042 -0.00050 -0.00025 -0.00039 -0.00047 -0.00185 -0.00141 -0.00223 -0.00179 -0.00239 -0.00194 -0.00052 -0.00006 -0.00009 -0.00029 0.00017 0.00014 -0.00029 0.00018 0.00014 0.00103 0.00107 0.00056 0.00060 -0.00193 -0.00160 -0.00196 -0.00148 -0.00115 -0.00151 0.00019 0.00015 -0.00017 -0.00021 -0.00021 -0.00025 -0.00347 -0.00345 -0.00354 -0.00365 -0.00364 -0.00373 -0.00355 -0.00354 -0.00363 2.92303 2.92039 2.09508 2.09216 2.88485 2.09508 2.10107 2.92407 2.09483 2.09178 2.57561 2.87895 2.87292 2.09533 2.10104 2.08020 2.93474 2.09194 2.09868 2.08975 2.08801 2.08892 1.93215 1.90837 1.92096 1.90260 1.93014 1.86833 1.97011 1.91713 1.91512 1.91588 1.89806 1.84315 1.92970 1.90245 1.93121 1.90816 1.92256 1.86854 2.11866 2.03959 2.12493 1.95748 1.92094 1.91604 1.91242 1.90980 1.84370 2.17274 2.07360 2.03685 1.98123 1.91321 1.90927 1.90027 1.89424 1.86177 1.93479 1.93023 1.94756 1.88889 1.87844 1.88167 -0.80322 -2.94757 1.31676 1.29318 -0.85117 -2.87003 -2.94238 1.19645 -0.82241 1.06725 -1.03072 -3.08104 -1.03259 -3.13056 1.10230 -3.08213 1.10309 -0.94723 0.27489 -2.87053 2.41994 -0.72549 -1.85470 1.28306 -0.77048 -2.90436 1.35658 1.32407 -0.80981 -2.83206 -2.91043 1.23888 -0.78337 0.00858 -3.13385 -3.12900 0.01176 1.27189 -2.88225 -0.84652 -1.87355 0.25550 2.29123 0.24684 -2.89393 2.38555 -0.75522 -1.88378 1.25863 -3.12222 1.06578 -1.02871 1.02474 -1.07044 3.11825 -0.99542 -3.09060 1.09808 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000016 0.008030 0.001793 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.053578e-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 R21 R22 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 7 8 8 8 2 3 9 10 4 11 12 5 13 14 6 7 6 15 16 17 8 18 19 20 21 22 1.5468 1.5455 1.1087 1.1071 1.5266 1.1086 1.1119 1.5473 1.1085 1.1069 1.363 1.5234 1.5203 1.1088 1.1118 1.1008 1.5531 1.107 1.1105 1.1058 1.1049 1.1054 -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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 9 1 1 1 4 4 11 1 1 1 5 5 13 2 2 6 3 3 3 6 6 15 4 4 5 4 4 4 8 8 18 7 7 7 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 9 10 9 10 10 4 11 12 11 12 12 5 13 14 13 14 14 6 7 7 6 15 16 15 16 16 5 17 17 8 18 19 18 19 19 20 21 22 21 22 22 110.688 109.3509 110.0685 109.0092 110.5916 107.0483 112.8689 109.863 109.7138 109.776 108.7427 105.6142 110.5632 108.9925 110.6574 109.3283 110.1606 107.057 121.3838 116.8529 121.7629 112.1614 110.0662 109.7685 109.5886 109.4079 105.6385 124.489 118.8065 116.7045 113.4944 109.6259 109.4069 108.8707 108.5341 106.6784 110.8527 110.5856 111.5797 108.2319 107.6355 107.8156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3 3 3 9 9 9 10 10 10 2 2 2 9 9 9 10 10 10 1 1 11 11 12 12 1 1 1 13 13 13 14 14 14 2 2 7 7 2 2 2 6 6 6 3 3 15 15 16 16 4 4 4 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 2 2 2 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 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 8 8 4 11 12 4 11 12 4 11 12 5 13 14 5 13 14 5 13 14 6 7 6 7 6 7 6 15 16 6 15 16 6 15 16 5 17 5 17 8 18 19 8 18 19 4 17 4 17 4 17 20 21 22 20 21 22 20 21 -46.1026 -168.9778 75.3354 74.0057 -48.8694 -164.5562 -168.6641 68.4608 -47.226 61.1655 -59.0314 -176.5017 -59.1469 -179.3438 63.1858 -176.5783 63.2248 -54.2455 15.8565 -164.3886 138.78 -41.465 -106.1298 73.6252 -44.1156 -166.4042 77.7314 75.8801 -46.4085 -162.2729 -166.7387 70.9727 -44.8917 0.4326 -179.6174 -179.3103 0.6397 72.9841 -165.0489 -48.3898 -107.2619 14.7051 131.3642 14.1322 -165.8188 136.6919 -43.2591 -107.9206 72.1285 -178.691 61.2628 -58.7379 58.9228 -61.1233 178.876 -56.8297 -176.8759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:8,7,3,5,1,6,2,4/CRV:6.3,8.3/rA:22CCCC3CC3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s4;s7;s1;s1;s2;s2;s3;s3;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.530982 0.000000 1.523957 2.521190 0.000000 2.543370 1.508667 2.878647 0.000000 2.516639 2.973917 1.528913 2.508912 0.000000 2.859865 2.495493 2.529765 1.344314 1.500435 0.000000 3.898471 2.553689 4.367652 1.500184 3.895835 2.488294 0.000000 4.546837 3.353900 5.232241 2.495672 4.661937 3.311503 1.515979 0.000000 1.097640 2.161436 2.153035 2.938046 2.772800 3.141196 4.214599 4.509856 0.000000 1.095885 2.161821 2.161656 3.464647 3.469057 3.901294 4.705425 5.376207 1.761633 0.000000 2.144555 1.096253 3.443760 2.148402 3.868890 3.282018 2.719018 3.087162 2.377900 2.553361 0.000000 2.157774 1.097255 2.906693 2.126648 3.563415 3.114387 2.890384 3.964665 3.045945 2.391561 1.763531 0.000000 2.152903 2.777215 1.097539 3.158869 2.160443 2.926591 4.531961 5.639581 3.058268 2.483329 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-0.35411 0.27021 -0.73357 0.14860 0.31862 0.35187 -0.50230 0.53434 -1.06821 -0.42746 -1.00579 -0.04826 0.01176 -0.38753 0.31184 -0.38461 1.84365 0.40728 -0.18980 -0.15720 0.49822 1.09713 -1.02856 0.40676 0.35934 0.14591 0.30697 -0.15919 -0.04911 0.06542 -0.09958 -0.06305 0.09389 0.04328 0.00494 0.05464 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 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 20 H 1S 2S 21 H 1S 2S 22 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 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 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.17425 0.81425 0.72417 0.60770 0.87079 0.89779 0.90818 0.08933 0.14563 0.18639 1.17423 0.81416 0.72540 0.63287 0.88583 0.89376 0.91436 0.11919 0.16320 0.21527 1.17425 0.81426 0.72473 0.60883 0.89965 0.86200 0.91543 0.17003 0.04804 0.20263 1.17441 0.81402 0.75373 0.35645 0.89695 0.90972 0.77009 -0.15850 -0.15172 0.16557 1.17423 0.81423 0.72652 0.61410 0.87882 0.89597 0.91920 0.08236 0.12779 0.19179 1.17437 0.81407 0.74240 0.54858 0.89328 0.93380 0.78965 0.11142 0.13850 0.26594 1.17421 0.81420 0.72435 0.66984 0.87912 0.93427 0.88768 0.09982 0.23156 0.13573 1.17423 0.81435 0.72943 0.65874 0.90738 0.92707 0.88632 0.19629 0.23923 0.15244 0.51834 0.27546 0.52007 0.27339 0.51824 0.26523 0.51700 0.26491 0.51832 0.27618 0.52018 0.27140 0.51797 0.27130 0.51679 0.27467 0.52245 0.25921 0.51826 0.26448 0.51878 0.27364 0.51628 0.26738 0.51475 0.25884 0.51587 0.27000 -0.0581 -0.2542 0.0098 0.2610 -49.7701 -49.5330 -51.5166 -0.0658 0.6285 -0.3961 0.5031 0.7402 -1.2433 -0.0658 0.6285 -0.3961 -4.8852 5.2460 2.5604 -1.0358 1.9867 2.6040 -3.2772 -0.4981 1.2812 0.4256 -1061.4381 -357.7976 -147.8485 2.2522 13.7140 2.4689 2.2673 6.0349 -2.5979 -236.2734 -203.5328 -84.3113 0.2470 -1.1073 -0.8068 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:8,7,3,5,1,6,2,4/CRV:6.3,8.3/rA:22CCCC3CC3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s4;s7;s1;s1;s2;s2;s3;s3;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.546769 0.000000 1.545519 2.543657 0.000000 2.560921 1.526600 2.909224 0.000000 2.542215 3.019319 1.547345 2.552633 0.000000 2.871609 2.521003 2.545675 1.363000 1.520329 0.000000 3.941858 2.598484 4.423054 1.523375 3.955908 2.522787 0.000000 4.520309 3.281666 5.325177 2.572816 4.878393 3.539958 1.553140 0.000000 1.108685 2.181314 2.175787 2.923867 2.764632 3.113416 4.219447 4.471554 0.000000 1.107094 2.189374 2.194958 3.504033 3.508963 3.934816 4.773133 5.297450 1.781725 0.000000 2.187861 1.108600 3.497883 2.169037 3.946320 3.329906 2.741822 2.902731 2.448326 2.584119 0.000000 2.188368 1.111854 2.917184 2.158127 3.602739 3.141711 2.960396 3.876515 3.088829 2.448768 1.768825 0.000000 2.175466 2.765416 1.108544 3.159962 2.181423 2.923526 4.558347 5.680517 3.088038 2.542452 3.816749 2.702661 0.000000 2.195649 3.510139 1.106898 3.969087 2.190915 3.488827 5.491236 6.299804 2.543388 2.509936 4.352467 3.880947 1.781554 0.000000 3.494607 3.927594 2.191117 3.340269 1.108784 2.161278 4.614054 5.696550 3.822773 4.351549 4.928742 4.314040 2.437644 2.606045 0.000000 2.937260 3.631718 2.189543 3.189145 1.111806 2.161218 4.518028 5.156017 2.729528 3.896378 4.372775 4.409520 3.085351 2.438534 1.769218 0.000000 3.964073 3.517172 3.536422 2.124942 2.242153 1.100776 2.715560 3.694929 4.110068 5.034395 4.223946 4.081077 3.849496 4.396348 2.501711 2.668205 0.000000 4.722681 3.516723 4.911117 2.163095 4.144735 2.630356 1.107008 2.179425 4.985300 5.634918 3.807558 3.830283 5.003054 5.966282 4.594353 4.697590 2.366081 0.000000 4.281509 2.779186 4.824324 2.162914 4.619273 3.294813 1.110527 2.177622 4.756592 4.926945 2.867902 2.728956 4.739356 5.920070 5.213222 5.328945 3.579188 1.778874 0.000000 5.576237 4.252293 6.363059 3.525601 5.879187 4.465855 2.204057 1.105833 5.565888 6.308044 3.826012 4.689601 6.637259 7.364552 6.623678 6.186282 4.459364 2.521873 2.504977 0.000000 4.671006 3.712692 5.377437 2.851179 4.717854 3.461637 2.199950 1.104891 4.396934 5.553417 3.410149 4.511143 5.905277 6.261374 5.546007 4.771310 3.473846 2.531627 3.101417 1.791140 0.000000 4.203920 3.008459 5.284910 2.847357 5.130970 3.987154 2.212919 1.105390 4.109328 4.811399 2.289794 3.615542 5.675188 6.201190 6.064162 5.381047 4.394087 3.111087 2.556417 1.784773 1.786062 0.000000 3.8153654 1.3169770 1.0898673 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= 108 108 108 108 108 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 2926 NPrTT= 14406 LenC2= 2870 LenP2D= 10481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.82D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 108 108 108 108 108 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -312.545217344239 -312.618546671498 -0.073329327259 -312.784562795497 -0.166016124000 -312.783909180166 0.000653615331 -312.785609257448 -0.001700077281 -312.785763982739 -0.000154725291 -312.785775017313 -0.000011034574 -312.785848934832 -0.000073917519 -312.785849127447 -0.000000192615 -312.785849126138 0.000000001308 -312.785849138648 -0.000000012510 -312.785849138840 -0.000000000192 -312.785849138883 -0.000000000043 -312.785849138888 -0.000000000005 -312.785849139 14 3.114835180580e+02 -1.487926602833e+03 4.822788571852e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18353364. IVT= 54882 IEndB= 54882 NGot= 402653184 MDV= 385272862 LenX= 385272862 LenY= 385260757 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.28475602e-02 -1.00025315e-01 3.85044084e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000506652 -0.002743887 -0.001033857 -0.003998641 0.000182096 -0.002294343 -0.002484786 0.000262715 0.000391154 0.001242578 -0.008151677 0.004921420 -0.001712981 0.002051400 -0.000538153 -0.005877304 0.004978709 0.000316992 -0.001238175 0.006091133 0.007295142 0.010579252 -0.002625839 -0.006774646 0.000670031 0.000785918 -0.006985931 -0.003532037 -0.006680408 0.000624952 0.007097041 -0.005589635 -0.001420238 0.001105557 -0.004636972 0.007779413 -0.000372207 -0.000402789 0.007016877 -0.007124007 0.000134090 -0.002192971 -0.003310776 0.007687892 0.001931569 -0.003968851 0.003802044 -0.008637115 0.004949395 0.007730539 0.001245018 0.001457084 0.005881763 0.002904614 0.001841179 -0.006701518 0.003763703 0.008356793 -0.000806081 -0.000435814 -0.001991309 0.004161487 -0.003406518 -0.001181187 -0.005410981 -0.004471269 0.010579252 0.004535704 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -312.790604623493 -312.790911991567 -0.000307368074 -312.790912093603 -0.000000102036 -312.790954384478 -0.000042290875 -312.790954384675 -0.000000000197 -312.790954497345 -0.000000112670 -312.790954538517 -0.000000041172 -312.790954545785 -0.000000007268 -312.790954545840 -0.000000000055 -312.790954545833 0.000000000007 -312.790954546 10 3.109740157340e+02 -1.477406319092e+03 4.773230779132e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18352219. IVT= 54882 IEndB= 54882 NGot= 402653184 MDV= 385272862 LenX= 385272862 LenY= 385260757 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= 5886 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 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 -9.891752 -9.888380 -9.887095 -9.887037 -9.884639 -9.884104 -9.880485 -9.878730 -0.748209 -0.695471 -0.658275 -0.638212 -0.560255 -0.541722 -0.511323 -0.443544 -0.419167 -0.389551 -0.384144 -0.371438 -0.361633 -0.338303 -0.334197 -0.325018 -0.311233 -0.302663 -0.288807 -0.274421 -0.262821 -0.252591 -0.190376 0.000588 0.096668 0.098868 0.108660 0.113487 0.121026 0.135622 0.140390 0.156837 0.162827 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 20 H 1S 2S 21 H 1S 2S 22 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 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 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.17430 0.81427 0.72299 0.62567 0.86051 0.89398 0.89828 0.08538 0.15700 0.17540 1.17427 0.81418 0.72254 0.65490 0.88033 0.88473 0.90602 0.11782 0.15954 0.20423 1.17430 0.81429 0.72348 0.62548 0.89302 0.85189 0.90734 0.17087 0.05377 0.19418 1.17446 0.81406 0.75376 0.37944 0.88795 0.90010 0.76210 -0.14538 -0.17038 0.17777 1.17428 0.81425 0.72468 0.63489 0.86928 0.88575 0.91176 0.09056 0.12323 0.19179 1.17442 0.81410 0.74347 0.56615 0.88465 0.92523 0.77888 0.10609 0.13437 0.27744 1.17428 0.81422 0.72255 0.68560 0.86438 0.92343 0.87845 0.10464 0.22144 0.14763 1.17428 0.81439 0.72685 0.67614 0.89740 0.91593 0.88138 0.19569 0.22654 0.16932 0.51338 0.28555 0.51523 0.28388 0.51374 0.27589 0.51087 0.27893 0.51360 0.28573 0.51550 0.28094 0.51283 0.27932 0.51054 0.28389 0.51641 0.27519 0.51431 0.27261 0.51236 0.28946 0.51128 0.27318 0.51066 0.26536 0.51229 0.27841 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C H H H H H H H H H H H H H H -0.407789 -0.518567 -0.408625 0.466127 -0.420468 -0.404808 -0.536605 -0.677908 0.201068 0.200889 0.210368 0.210193 0.200669 0.203561 0.207854 0.205571 0.208394 0.213079 0.198177 0.215540 0.223983 0.209297 0.00000 -2.32535773e-02 -9.81632858e-02 -7.17991509e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0591 -0.2495 -0.0182 0.2571 -49.6282 -49.6670 -51.8371 -0.1894 0.6149 -0.3882 0.7493 0.7104 -1.4596 -0.1894 0.6149 -0.3882 -3.5960 3.9321 1.9765 -1.3017 1.8751 1.9988 -2.7670 -0.9319 1.5969 0.3644 -1093.9198 -366.0077 -147.5218 15.8749 13.9718 16.1380 -9.4835 6.3600 -17.7885 -244.1685 -210.1073 -87.3143 -4.4773 0.1390 3.5484 0 -312.7909545 7.081E-9 3.43E-5 0.5570515,0.5281606,-1.0852121,-0.1408024,0.4571502,-0.2886 C01 [X(C8H14)] -0.0232536 -0.0981633 -0.0071799 @ -0.000018933 0.000063806 -0.000003850 -0.000071038 0.000057671 0.000014314 0.000038132 -0.000061883 0.000022672 -0.000128411 0.000017764 0.000021552 0.000037203 -0.000029128 -0.000020838 0.000024529 -0.000048817 0.000014924 0.000091187 0.000059462 -0.000041423 -0.000014357 0.000027301 0.000063552 0.000018702 0.000004610 -0.000001284 -0.000014694 -0.000012012 -0.000000013 0.000033069 -0.000034628 -0.000044655 0.000034018 -0.000040555 -0.000020586 0.000006782 0.000003680 0.000003295 -0.000013117 -0.000004089 -0.000018215 0.000001030 0.000016386 0.000023215 -0.000015320 0.000026927 -0.000003702 0.000015225 0.000014588 -0.000002828 0.000007858 -0.000016961 0.000016257 -0.000023665 -0.000049042 0.000007709 0.000005338 0.000020466 -0.000003618 -0.000023665 0.000005286 -0.000028547 0.000010127 -0.000020830 0.000002068 96.0856 AuxInfo=1/0/N:8,7,3,5,1,6,2,4/CRV:6.3,8.3/rA:22CCCC3CC3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s4;s7;s1;s1;s2;s2;s3;s3;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000073937 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:8,7,3,5,1,6,2,4/CRV:6.3,8.3/rA:22CCCC3CC3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s4;s7;s1;s1;s2;s2;s3;s3;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32567.inp" -scrdir="/scratch/" chk=000073937-Freq.chk nprocshared=4 mem=3GB #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 000073937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000338 0.000077 0.029969 0.009167 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.103117e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 376.3182525732 108 248 108 31 31 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:8,7,3,5,1,6,2,4/CRV:6.3,8.3/rA:22CCCC3CC3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s4;s7;s1;s1;s2;s2;s3;s3;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.546768 0.000000 1.545519 2.543657 0.000000 2.560920 1.526600 2.909223 0.000000 2.542215 3.019319 1.547345 2.552634 0.000000 2.871610 2.521003 2.545675 1.363000 1.520329 0.000000 3.941858 2.598485 4.423054 1.523376 3.955908 2.522787 0.000000 4.520309 3.281666 5.325177 2.572816 4.878394 3.539958 1.553140 0.000000 1.108685 2.181314 2.175786 2.923867 2.764632 3.113417 4.219447 4.471554 0.000000 1.107093 2.189373 2.194957 3.504033 3.508963 3.934816 4.773133 5.297450 1.781725 0.000000 2.187860 1.108599 3.497882 2.169036 3.946320 3.329906 2.741822 2.902731 2.448326 2.584119 0.000000 2.188368 1.111854 2.917184 2.158127 3.602740 3.141712 2.960397 3.876515 3.088830 2.448768 1.768825 0.000000 2.175466 2.765416 1.108544 3.159962 2.181423 2.923526 4.558347 5.680517 3.088038 2.542451 3.816748 2.702661 0.000000 2.195649 3.510139 1.106898 3.969087 2.190915 3.488827 5.491237 6.299804 2.543388 2.509936 4.352467 3.880947 1.781554 0.000000 3.494607 3.927595 2.191117 3.340269 1.108784 2.161278 4.614055 5.696551 3.822773 4.351549 4.928742 4.314041 2.437645 2.606045 0.000000 2.937260 3.631719 2.189543 3.189145 1.111806 2.161218 4.518028 5.156017 2.729528 3.896378 4.372774 4.409521 3.085351 2.438534 1.769219 0.000000 3.964073 3.517172 3.536421 2.124942 2.242153 1.100775 2.715561 3.694929 4.110068 5.034395 4.223946 4.081078 3.849496 4.396348 2.501712 2.668205 0.000000 4.722681 3.516723 4.911117 2.163096 4.144735 2.630356 1.107008 2.179425 4.985300 5.634918 3.807558 3.830284 5.003054 5.966283 4.594354 4.697591 2.366081 0.000000 4.281509 2.779186 4.824324 2.162914 4.619273 3.294813 1.110527 2.177622 4.756592 4.926945 2.867903 2.728956 4.739356 5.920070 5.213222 5.328945 3.579188 1.778874 0.000000 5.576236 4.252293 6.363058 3.525601 5.879187 4.465855 2.204056 1.105832 5.565888 6.308044 3.826012 4.689601 6.637258 7.364552 6.623678 6.186281 4.459364 2.521873 2.504977 0.000000 4.671006 3.712692 5.377437 2.851180 4.717854 3.461637 2.199950 1.104891 4.396935 5.553417 3.410149 4.511144 5.905277 6.261374 5.546008 4.771310 3.473846 2.531627 3.101417 1.791139 0.000000 4.203920 3.008459 5.284910 2.847357 5.130970 3.987154 2.212919 1.105389 4.109329 4.811399 2.289795 3.615542 5.675188 6.201190 6.064163 5.381047 4.394087 3.111086 2.556417 1.784772 1.786062 0.000000 C8H14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:8,7,3,5,1,6,2,4/CRV:6.3,8.3/rA:22CCCC3CC3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s4;s7;s1;s1;s2;s2;s3;s3;s5;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.8153643 1.3169770 1.0898672 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= 2926 NPrTT= 14406 LenC2= 2870 LenP2D= 10481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.82D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 108 108 108 108 108 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -312.570524273513 -312.636800576109 -0.066276302596 -312.789831249227 -0.153030673118 -312.789725127193 0.000106122034 -312.790577865791 -0.000852738598 -312.790780923197 -0.000203057407 -312.790795749273 -0.000014826075 -312.790924542469 -0.000128793196 -312.790924645642 -0.000000103174 -312.790924645141 0.000000000501 -312.790924651496 -0.000000006355 -312.790924651646 -0.000000000150 -312.790924651730 -0.000000000084 -312.790924651733 -0.000000000003 -312.790924652 14 3.109741294786e+02 -1.477406601543e+03 4.773232948398e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18352403. IVT= 55066 IEndB= 55066 NGot= 402653184 MDV= 385272678 LenX= 385272678 LenY= 385260573 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= 5886 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18354125. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.46D-15 1.45D-09 XBig12= 9.48D+01 5.58D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.46D-15 1.45D-09 XBig12= 1.41D+01 1.36D+00. 66 vectors produced by pass 2 Test12= 3.46D-15 1.45D-09 XBig12= 2.46D-02 1.72D-02. 66 vectors produced by pass 3 Test12= 3.46D-15 1.45D-09 XBig12= 2.61D-06 1.88D-04. 27 vectors produced by pass 4 Test12= 3.46D-15 1.45D-09 XBig12= 8.05D-11 1.31D-06. 3 vectors produced by pass 5 Test12= 3.46D-15 1.45D-09 XBig12= 2.25D-15 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 294 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.163 6.397 85.024 2.932 2.525 66.044 142.235 21.729 148.831 8.937 9.987 110.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT479S Tue Jun 6 21:34:27 2017 -9.89173 -9.88838 -9.88709 -9.88704 -9.88465 -9.88411 -9.88046 -9.87873 -0.74821 -0.69547 -0.65827 -0.63821 -0.56025 -0.54172 -0.51132 -0.44354 -0.41917 -0.38955 -0.38414 -0.37144 -0.36163 -0.33830 -0.33419 -0.32501 -0.31123 -0.30266 -0.28880 -0.27442 -0.26282 -0.25259 -0.19036 0.00059 0.09667 0.09887 0.10866 0.11348 0.12103 0.13563 0.14039 0.15684 0.16283 0.17195 0.17415 0.18535 0.18675 0.19170 0.20196 0.20730 0.21284 0.22156 0.22836 0.24166 0.26647 0.27334 0.27725 0.28645 0.30331 0.31184 0.31603 0.33258 0.34905 0.37326 0.38069 0.38999 0.40005 0.42387 0.43682 0.44802 0.46159 0.47763 0.50844 0.52096 0.54170 0.55179 0.59308 0.62481 0.67632 0.70748 0.79409 0.87932 0.90573 0.94008 0.96501 0.97232 0.99627 1.02364 1.05848 1.07205 1.08932 1.09578 1.11657 1.13540 1.13703 1.16026 1.21251 1.23482 1.28628 1.36078 1.40516 1.43095 22.40599 22.56106 22.59386 22.62071 22.66050 22.66954 22.69132 22.75431 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C H H H H H H H H H H H H H H -0.408124 -0.518499 -0.408430 0.466283 -0.420549 -0.404812 -0.536639 -0.677895 0.201148 0.200934 0.210365 0.210201 0.200640 0.203545 0.207866 0.205583 0.208341 0.213066 0.198165 0.215541 0.223971 0.209300 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C -0.006043 -0.097933 -0.004245 0.466283 -0.007101 -0.196472 -0.125407 -0.029083 0.00000 1.94427575e-02 -9.92319076e-02 -2.77537800e-03 9.81631025e+01 6.39745964e+00 8.50240338e+01 2.93223577e+00 2.52510369e+00 6.60437078e+01 -19.2984 -7.4551 -0.0005 0.0005 0.0007 18.8971 62.5279 101.8143 191.9434 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 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