Gaussian 09 GINC-KIMIK2065 CBGUSER 000087211 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.1473999999999 0 1 AuxInfo=1/0/N:17,18,15,16,7,8,11,12,9,10,5,6,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:28OOO1O1C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s7;s3s5s7;s4s6s8;;s11;s1s5s11;s2s6s12;s11;s12;s15;s16s17;s7;s7;s8;s8;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19170.inp" -scrdir="/scratch/" chk=000087211.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 000087211 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 8 11 11 11 12 12 15 15 16 16 17 17 18 13 27 14 28 9 10 6 9 13 10 14 8 9 19 20 10 21 22 12 13 15 14 16 17 23 18 24 18 25 26 1.3685 0.9712 1.3686 0.9682 1.2268 1.2269 1.396 1.4815 1.4001 1.4814 1.4 1.514 1.5075 1.0961 1.0955 1.5075 1.0961 1.0955 1.4143 1.405 1.4047 1.405 1.4047 1.395 1.0867 1.395 1.0878 1.3915 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 A47 A48 A49 A50 13 14 6 6 9 5 5 10 8 8 8 9 9 19 7 7 7 10 10 21 3 3 5 4 4 6 12 12 13 11 11 14 1 1 5 2 2 6 11 11 17 12 12 18 15 15 18 16 16 17 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 27 28 9 13 13 10 14 14 9 19 20 19 20 20 10 21 22 21 22 22 5 7 7 6 8 8 13 15 15 14 16 16 5 11 11 6 12 12 17 23 23 18 24 24 18 25 25 17 26 26 109.4571 111.1567 120.6813 119.9473 119.3514 120.6782 119.9438 119.358 111.7028 111.0682 109.3133 107.7859 108.7321 108.1406 111.6968 111.0628 109.3118 107.7878 108.7286 108.1558 120.9198 121.7675 117.2024 120.9204 121.7554 117.2129 119.408 119.2443 121.3475 119.3944 119.2526 121.3529 120.7147 118.6324 120.6468 120.7113 118.627 120.6559 120.7413 122.4033 116.8463 120.7413 121.3559 117.9028 120.0144 119.9966 119.9885 120.006 119.9754 120.0185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 27 27 28 28 9 9 13 13 6 6 13 13 6 6 9 9 5 5 14 14 5 5 10 10 9 9 9 19 19 19 20 20 20 8 8 19 19 20 20 7 7 21 21 22 22 13 13 15 15 12 12 15 15 12 12 13 13 11 11 16 16 11 11 14 14 11 11 23 23 12 12 24 24 15 15 25 25 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 13 13 14 14 6 6 6 6 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 11 6 12 10 14 10 14 3 7 3 7 1 11 1 11 4 8 4 8 2 12 2 12 10 21 22 10 21 22 10 21 22 3 5 3 5 3 5 4 6 4 6 4 6 14 16 14 16 1 5 1 5 17 23 17 23 2 6 2 6 18 24 18 24 18 25 18 25 17 26 17 26 16 26 16 26 139.3537 -39.7497 -15.0795 165.7932 4.0327 -177.6084 -177.6033 0.7556 -172.7368 11.0166 8.8896 -167.357 -179.5916 -0.5064 -1.2058 177.8794 -172.7705 11.0 8.8611 -167.3684 -179.6016 -0.4921 -1.2211 177.8884 52.821 -67.5475 173.1923 -67.5528 172.0786 52.8184 173.2015 52.8329 -66.4273 144.2066 -39.5808 -93.5171 82.6954 23.4867 -160.3008 144.2422 -39.5619 -93.4907 82.7052 23.5303 -160.2739 0.2753 -179.8721 -179.8955 -0.0429 179.0926 -0.0114 -0.7329 -179.8369 0.034 178.9032 179.8598 -1.2711 179.1022 -0.0256 -0.7472 -179.875 0.0344 -179.9577 179.884 -0.1081 -0.0157 179.7343 -178.9456 0.8044 -0.0161 -179.9437 179.9763 0.0487 0.0064 179.934 -179.7436 0.1839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 168 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7538 LenP2D= 25577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.17D-05 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00275 0.00845 0.01057 0.01245 0.01454 0.01666 0.01747 0.01919 0.01998 0.02012 0.02038 0.02070 0.02085 0.02090 0.02094 0.02160 0.02171 0.02183 0.02201 0.03081 0.03754 0.04488 0.05587 0.06163 0.08324 0.09330 0.09410 0.10759 0.12353 0.15469 0.15870 0.15946 0.16000 0.16100 0.19351 0.20236 0.21900 0.22034 0.22457 0.24266 0.24571 0.24733 0.24939 0.25001 0.25560 0.28114 0.29169 0.30142 0.30552 0.31751 0.33768 0.33927 0.34129 0.34180 0.34592 0.35068 0.35212 0.35260 0.35367 0.36936 0.39304 0.40796 0.41569 0.42958 0.43114 0.43789 0.44541 0.45348 0.45796 0.46504 0.48739 0.50839 0.52269 0.55159 0.62228 0.83750 0.88872 0.92282 RFO step: Lambda=-9.16592465D-06. 1 2 3 0.00200108 0.00000372 0.00000000 0.00000605 0.00000549 0.00000549 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A43 A44 A45 A46 A47 A48 A49 A50 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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.63269 1.87175 2.58118 2.00360 2.38650 2.45476 2.75630 2.83258 2.65813 2.76469 2.69260 2.91979 2.89915 2.09546 2.08300 2.85754 2.09636 2.08558 2.72096 2.75306 2.70342 2.72603 2.69471 2.64779 2.07504 2.64451 2.06625 2.69397 2.06949 2.06866 1.94032 1.84869 2.07366 2.07454 2.13398 2.12200 2.10707 2.05349 1.95433 1.90571 1.94323 1.89032 1.88624 1.88189 1.94319 1.91342 1.95667 1.88437 1.89741 1.86580 2.16594 2.10370 2.01346 2.10820 2.09216 2.08255 2.08921 2.05967 2.13431 2.08028 2.09839 2.10442 2.07188 2.09684 2.11438 2.12421 2.05872 2.10011 2.11309 2.11660 2.05323 2.10295 2.06032 2.11991 2.10163 2.08923 2.09228 2.09046 2.09962 2.09308 2.93822 -0.18883 0.00840 -3.11503 0.10107 -3.07932 -3.08746 0.01534 -2.85345 0.30218 0.33675 -2.79079 -3.11099 0.01590 -0.01804 3.10885 -3.13361 0.03310 0.04564 -3.07084 3.13873 -0.02144 -0.04017 3.08284 0.92047 -1.16348 3.05042 -1.17287 3.02636 0.95709 3.03439 0.95044 -1.11884 2.33981 -0.81528 -1.84106 1.28703 0.19329 -2.96181 2.62184 -0.54463 -1.56019 1.55652 0.45794 -2.70853 0.03438 -3.12186 -3.10923 0.01772 3.08568 -0.04100 -0.05381 3.10269 -0.01876 3.09748 3.12077 -0.04618 3.11991 -0.00379 -0.00699 -3.13068 -0.00339 3.14124 3.12335 -0.01520 0.00540 3.13691 -3.11173 0.01978 -0.01041 3.13950 3.12804 -0.00524 0.00952 -3.14036 -3.12197 0.01133 0.00030 0.00002 0.00094 -0.00046 0.00010 0.00033 0.00023 -0.00028 -0.00044 -0.00083 -0.00041 -0.00025 -0.00012 0.00002 -0.00004 -0.00030 0.00018 -0.00022 -0.00032 0.00010 0.00010 0.00007 -0.00006 -0.00031 -0.00009 -0.00035 0.00003 -0.00009 -0.00007 -0.00007 -0.00001 0.00127 -0.00023 -0.00002 0.00024 0.00004 0.00000 -0.00004 -0.00012 0.00012 0.00005 -0.00003 0.00004 -0.00006 -0.00001 0.00006 -0.00001 -0.00009 0.00006 -0.00002 0.00014 -0.00026 0.00012 -0.00041 0.00023 0.00019 -0.00010 -0.00006 0.00016 0.00010 0.00002 -0.00012 -0.00022 0.00016 0.00006 0.00039 -0.00034 -0.00005 0.00001 -0.00012 0.00010 0.00001 -0.00019 0.00018 -0.00002 0.00011 -0.00009 0.00003 0.00007 -0.00010 0.00003 0.00004 -0.00008 -0.00008 0.00010 0.00002 0.00010 0.00001 -0.00005 0.00006 -0.00004 0.00007 -0.00002 -0.00003 -0.00003 -0.00004 -0.00004 -0.00019 0.00005 -0.00010 -0.00001 0.00000 -0.00009 -0.00009 -0.00007 0.00001 -0.00001 -0.00003 0.00004 0.00003 -0.00007 0.00001 0.00000 0.00003 -0.00007 0.00009 -0.00001 0.00002 -0.00009 -0.00004 0.00010 -0.00003 0.00011 -0.00007 0.00007 -0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00033 0.00013 0.00042 -0.00026 0.00013 0.00023 0.00040 -0.00042 -0.00004 -0.00083 -0.00041 -0.00027 0.00001 0.00002 -0.00004 -0.00024 0.00002 -0.00013 -0.00038 -0.00023 -0.00007 0.00006 -0.00005 -0.00010 -0.00012 -0.00010 -0.00001 -0.00004 -0.00004 -0.00004 -0.00058 0.00227 -0.00046 -0.00045 0.00083 0.00005 0.00018 -0.00025 0.00009 0.00022 0.00026 -0.00014 -0.00016 -0.00030 -0.00035 -0.00004 0.00013 -0.00006 0.00029 0.00005 0.00033 -0.00060 0.00023 -0.00079 0.00061 0.00025 0.00006 0.00028 -0.00034 -0.00008 -0.00002 0.00008 0.00076 -0.00095 0.00020 0.00012 -0.00010 -0.00002 -0.00029 -0.00054 0.00081 -0.00016 -0.00012 0.00028 0.00006 0.00018 -0.00024 0.00010 0.00014 -0.00024 -0.00644 -0.00715 0.00018 0.00047 0.00351 0.00288 0.00221 0.00157 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0.00007 -0.00030 0.00043 -0.00028 -0.00015 0.00038 -0.00073 0.00038 -0.00042 -0.00049 0.00091 0.00020 0.00009 -0.00029 -0.00162 0.00153 0.00008 0.00080 -0.00109 0.00028 0.00042 -0.00028 -0.00013 0.00019 -0.00110 0.00091 -0.00015 0.00031 -0.00015 -0.00002 0.00021 -0.00019 0.00622 0.00720 -0.00047 -0.00038 0.00029 -0.00170 0.00018 -0.00181 0.00328 0.00319 0.00338 0.00329 -0.00013 -0.00111 -0.00026 -0.00124 -0.00349 -0.00473 -0.00154 -0.00278 0.00226 0.00216 0.00034 0.00024 -0.00177 -0.00118 -0.00088 -0.00166 -0.00107 -0.00077 -0.00182 -0.00123 -0.00092 -0.00239 -0.00230 -0.00193 -0.00184 -0.00230 -0.00221 0.00388 0.00512 0.00370 0.00495 0.00294 0.00418 -0.00330 -0.00333 -0.00187 -0.00189 0.00267 0.00369 0.00118 0.00220 0.00106 0.00142 0.00253 0.00289 0.00035 0.00043 0.00037 0.00045 0.00110 0.00052 0.00108 0.00050 0.00058 0.00026 0.00023 -0.00009 0.00056 0.00039 0.00115 0.00099 -0.00141 -0.00124 -0.00109 -0.00092 0.00065 0.00018 0.00112 -0.00102 0.00029 0.00047 0.00067 -0.00052 -0.00071 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-0.00208 -0.00013 -0.00082 0.00138 0.00166 0.00006 0.00035 0.00004 -0.00064 0.00133 0.00066 -0.00002 0.00034 0.00066 0.00103 0.00080 0.00041 0.00011 -0.00028 0.00077 0.00014 0.00144 0.00081 0.00001 0.00022 0.00041 0.00062 -0.00080 -0.00101 -0.00017 -0.00038 2.63334 1.87193 2.58230 2.00258 2.38679 2.45524 2.75696 2.83206 2.65742 2.76351 2.69196 2.91934 2.89894 2.09562 2.08300 2.85700 2.09694 2.08511 2.72055 2.75353 2.70379 2.72639 2.69475 2.64725 2.07488 2.64390 2.06636 2.69406 2.06941 2.06856 1.94041 1.85157 2.07269 2.07464 2.13479 2.12222 2.10671 2.05354 1.95417 1.90660 1.94348 1.88987 1.88619 1.88137 1.94371 1.91325 1.95704 1.88347 1.89777 1.86555 2.16669 2.10281 2.01356 2.10779 2.09204 2.08319 2.08885 2.05946 2.13487 2.08040 2.09847 2.10422 2.07101 2.09742 2.11466 2.12513 2.05753 2.10038 2.11322 2.11578 2.05391 2.10298 2.05910 2.12110 2.10153 2.08971 2.09189 2.09054 2.09996 2.09266 2.93799 -0.18878 0.00811 -3.11495 0.10488 -3.07813 -3.08508 0.01510 -2.85611 0.30291 0.33560 -2.78857 -3.11155 0.01507 -0.02013 3.10649 -3.13503 0.02579 0.04677 -3.07560 3.13962 -0.02096 -0.04181 3.08080 0.91888 -1.16416 3.04994 -1.17438 3.02576 0.95668 3.03279 0.94975 -1.11934 2.34127 -0.81705 -1.83889 1.28597 0.19457 -2.96375 2.62184 -0.53880 -1.56067 1.56188 0.45687 -2.70377 0.03298 -3.12394 -3.10936 0.01690 3.08706 -0.03934 -0.05375 3.10304 -0.01872 3.09684 3.12210 -0.04552 3.11988 -0.00345 -0.00633 -3.12966 -0.00259 -3.14153 3.12346 -0.01548 0.00617 3.13705 -3.11029 0.02059 -0.01040 3.13972 3.12844 -0.00462 0.00872 -3.14136 -3.12214 0.01096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001271 0.000195 0.008369 0.002001 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.745888e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 8 11 11 11 12 12 15 15 16 16 17 17 18 13 27 14 28 9 10 6 9 13 10 14 8 9 19 20 10 21 22 12 13 15 14 16 17 23 18 24 18 25 26 1.3932 0.9905 1.3659 1.0603 1.2629 1.299 1.4586 1.4989 1.4066 1.463 1.4249 1.5451 1.5342 1.1089 1.1023 1.5121 1.1093 1.1036 1.4399 1.4569 1.4306 1.4426 1.426 1.4012 1.0981 1.3994 1.0934 1.4256 1.0951 1.0947 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0009|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0008|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 A43 A44 A45 A46 A47 A48 A49 A50 13 14 6 6 9 5 5 10 8 8 8 9 9 19 7 7 7 10 10 21 3 3 5 4 4 6 12 12 13 11 11 14 1 1 5 2 2 6 11 11 17 12 12 18 15 15 18 16 16 17 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 27 28 9 13 13 10 14 14 9 19 20 19 20 20 10 21 22 21 22 22 5 7 7 6 8 8 13 15 15 14 16 16 5 11 11 6 12 12 17 23 23 18 24 24 18 25 25 17 26 26 111.172 105.922 118.8121 118.8624 122.2682 121.5815 120.7264 117.6564 111.975 109.1889 111.3391 108.3075 108.0736 107.8244 111.3364 109.6311 112.109 107.9666 108.7139 106.9027 124.0995 120.533 115.3626 120.791 119.8718 119.3215 119.7028 118.0101 122.287 119.1911 120.229 120.5745 118.7098 120.1398 121.145 121.7081 117.9562 120.3274 121.0709 121.2722 117.6417 120.4899 118.0479 121.4619 120.4145 119.7039 119.8791 119.7746 120.2992 119.9245 -DE/DX = 0.0|-DE/DX = 0.0013|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 27 27 28 28 9 9 13 13 6 6 13 13 6 6 9 9 5 5 14 14 5 5 10 10 9 9 9 19 19 19 20 20 20 8 8 19 19 20 20 7 7 21 21 22 22 13 13 15 15 12 12 15 15 12 12 13 13 11 11 16 16 11 11 14 14 11 11 23 23 12 12 24 24 15 15 25 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 13 13 14 14 6 6 6 6 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 11 6 12 10 14 10 14 3 7 3 7 1 11 1 11 4 8 4 8 2 12 2 12 10 21 22 10 21 22 10 21 22 3 5 3 5 3 5 4 6 4 6 4 6 14 16 14 16 1 5 1 5 17 23 17 23 2 6 2 6 18 24 18 24 18 25 18 25 17 26 17 26 16 26 16 168.3474 -10.8191 0.4812 -178.4783 5.7908 -176.432 -176.8984 0.8788 -163.4908 17.3138 19.2946 -159.9007 -178.2467 0.9111 -1.0335 178.1243 -179.5424 1.8966 2.6148 -175.9463 179.8361 -1.2287 -2.3017 176.6336 52.739 -66.6626 174.7764 -67.2004 173.3979 54.837 173.8576 54.456 -64.105 134.0613 -46.7123 -105.4852 73.7412 11.0745 -169.6991 150.2206 -31.2049 -89.3922 89.1823 26.2381 -155.1874 1.9697 -178.8695 -178.1456 1.0153 176.7966 -2.3492 -3.083 177.7712 -1.0746 177.4724 178.8069 -2.6461 178.7574 -0.2171 -0.4005 -179.375 -0.1943 -180.0201 178.9548 -0.871 0.3092 179.7315 -178.289 1.1334 -0.5965 179.8801 179.2232 -0.3001 0.5456 -179.9292 -178.8757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:17,18,15,16,7,8,11,12,9,10,5,6,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:28OOO1O1C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s7;s3s5s7;s4s6s8;;s11;s1s5s11;s2s6s12;s11;s12;s15;s16s17;s7;s7;s8;s8;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.530605 0.000000 2.522105 5.994350 0.000000 5.994436 2.522091 5.349807 0.000000 2.406310 3.675739 2.359530 3.610011 0.000000 3.675739 2.406310 3.609928 2.359598 1.396001 0.000000 4.315738 5.106672 2.392664 3.578985 2.551328 2.896607 0.000000 5.106759 4.315840 3.578876 2.392633 2.896686 2.551418 1.514006 0.000000 2.827667 4.906941 1.226755 4.127703 1.481471 2.500832 1.507525 2.500574 0.000000 4.906852 2.827709 4.127510 1.226888 2.500743 1.481414 2.500481 1.507519 2.909163 0.000000 2.385302 3.675750 4.212483 5.030826 2.437124 2.813151 4.977322 5.164583 3.785154 4.293983 0.000000 3.675782 2.385353 5.030834 4.212617 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5.175744 5.293790 4.100554 4.404942 6.458330 6.619541 7.558868 7.631503 0.000000 4.934167 6.168628 2.526455 4.569202 3.473741 3.942011 1.102277 2.200408 2.148943 3.485048 5.951997 6.234488 4.675128 5.360941 7.197876 7.632082 8.412319 8.606584 1.786867 0.000000 5.418973 4.768103 3.682997 2.934925 3.330735 3.051423 2.183953 1.109346 2.854383 2.133571 5.565924 5.417097 4.661882 4.285028 6.925726 6.674005 7.923290 7.818649 3.093732 2.505167 0.000000 6.229009 4.827548 4.519620 2.562328 3.988695 3.436651 2.211090 1.103643 3.520066 2.139043 6.220811 5.888773 5.391771 4.591776 7.639701 7.081698 8.568028 8.326893 2.512805 2.599940 1.777811 0.000000 2.628046 5.862013 5.294681 7.275373 4.192850 4.969530 6.623581 7.144066 5.235557 6.418483 2.209802 3.470718 2.794648 4.687671 1.098064 3.926748 2.143961 3.431816 6.777205 7.373555 7.359680 8.159502 0.000000 5.904159 2.434152 7.344294 4.902471 4.938112 4.107711 6.964070 6.493219 6.405377 5.032315 3.461557 2.166855 4.670107 2.688239 3.922989 1.093414 3.446856 2.179718 6.970015 8.037591 6.862997 7.130748 5.019961 0.000000 4.969354 6.131352 7.533043 8.159583 5.930325 6.207289 8.460428 8.689091 7.234310 7.632914 3.454164 3.925978 4.690533 5.368222 2.164074 3.433871 1.095128 2.187945 8.529331 9.350217 8.943232 9.628211 2.453412 4.353554 0.000000 6.243809 4.857717 8.381981 7.251027 6.242072 5.915055 8.631263 8.465445 7.724295 7.127027 3.955840 3.447155 5.412346 4.657357 3.441057 2.168516 2.188073 1.094689 8.640166 9.656330 8.780085 9.246297 4.324052 2.522425 2.517269 0.000000 0.990487 6.047754 3.657861 6.840146 3.239671 4.438728 5.302108 6.128306 3.848425 5.756731 2.513313 3.936845 1.979575 4.706649 2.449409 4.905238 3.805223 4.858577 5.472986 5.898283 6.364305 7.143214 1.870494 5.935728 4.289911 5.874194 0.000000 6.015146 1.060257 6.050043 1.500433 3.867665 2.413374 4.665785 3.669458 4.837034 2.205911 4.431031 3.271634 4.647997 1.945355 5.698593 3.852635 6.032953 5.249616 4.735101 5.673382 4.123513 3.995019 6.629800 3.480604 7.115377 5.917622 6.572187 0.000000 0.6838141 0.3685042 0.2415927 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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7520 LenP2D= 25395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.14D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -839.020855479010 -839.022789663495 -0.001934184485 -837.624800105841 1.397989557654 -839.198505516897 -1.573705411056 -839.291967145933 -0.093461629036 -839.323982134284 -0.032014988351 -839.332591954792 -0.008609820508 -839.333485871411 -0.000893916619 -839.333566432139 -0.000080560728 -839.333589519660 -0.000023087522 -839.333602283409 -0.000012763749 -839.333616494573 -0.000014211164 -839.333627063621 -0.000010569048 -839.333630307464 -0.000003243844 -839.333536682338 0.000093625126 -839.333537100355 -0.000000418017 -839.333536960945 0.000000139411 -839.333537173669 -0.000000212724 -839.333537187276 -0.000000013607 -839.333537187601 -0.000000000325 -839.333537187667 -0.000000000067 -839.333537187640 0.000000000028 -839.333537187637 0.000000000003 -839.333537188 23 8.368427839963e+02 -4.519402010285e+03 1.564175416710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04462731e+00 5.18742877e-02 5.32260312e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.012360742 -0.016589380 -0.005262709 -0.047726685 -0.002414238 -0.002512823 0.013500685 -0.053908983 -0.008331833 0.005133599 0.076803170 0.011101825 0.000953606 -0.032883092 -0.006897242 0.011520737 0.025046641 0.001808719 0.004632810 -0.005286582 -0.004734010 0.003872189 0.010449551 0.007390315 -0.006128417 0.030024291 0.008048110 -0.008118782 -0.064607100 -0.011694965 -0.007646453 0.001795698 -0.000700088 -0.011572139 0.007404213 -0.001252600 0.018215886 0.002780941 0.003590722 0.019154689 0.017875899 0.001723178 -0.019705914 -0.006831602 0.000431051 -0.018249732 0.011547323 -0.000064637 -0.000355391 -0.021207252 0.000548464 -0.000241902 0.021198075 0.000316886 0.001753352 0.002175035 0.007348045 0.003139319 -0.005698930 0.001844092 0.001027213 -0.001834468 -0.007324321 0.003765967 0.006236759 -0.002158192 0.002775042 -0.005977775 -0.001903352 0.006075379 0.003834240 0.000059885 -0.004906606 -0.003764682 -0.000233401 -0.004763433 0.003530824 0.000010458 -0.015080641 -0.010516175 0.007609091 0.036614879 0.010817598 0.001239334 0.076803170 0.017190241 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -839.361330448744 -839.361663572714 -0.000333123969 -839.361604296062 0.000059276651 -839.361669998458 -0.000065702396 -839.361672287646 -0.000002289188 -839.361582160554 0.000090127093 -839.361582441486 -0.000000280932 -839.361582309210 0.000000132276 -839.361582622093 -0.000000312883 -839.361582632747 -0.000000010654 -839.361582634770 -0.000000002023 -839.361582634916 -0.000000000146 -839.361582634904 0.000000000012 -839.361582634930 -0.000000000026 -839.361582635 14 8.354489305011e+02 -4.474416322003e+03 1.542433139550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811354 -18.792155 -18.780304 -18.750630 -10.008397 -9.996746 -9.996144 -9.991126 -9.954197 -9.945759 -9.942333 -9.940108 -9.938919 -9.938451 -9.933408 -9.931206 -9.924566 -9.915385 -0.996180 -0.994217 -0.956661 -0.945685 -0.821513 -0.785548 -0.744742 -0.722376 -0.705348 -0.687466 -0.635401 -0.614341 -0.601334 -0.565446 -0.545352 -0.535990 -0.512085 -0.484220 -0.460435 -0.456113 -0.441381 -0.436832 -0.422384 -0.417764 -0.405293 -0.404128 -0.396363 -0.383623 -0.375487 -0.361428 -0.358811 -0.351171 -0.341471 -0.337613 -0.334137 -0.321718 -0.321367 -0.315871 -0.306695 -0.275295 -0.258786 -0.252585 -0.231105 -0.197065 -0.194647 -0.118829 -0.104415 -0.057378 -0.039091 -0.006185 0.011494 0.045232 0.077478 0.087817 0.094119 0.104134 0.107539 0.120513 0.128486 0.135480 0.140982 0.149575 0.153568 0.161731 0.170512 0.176232 0.187970 0.196528 0.202072 0.208358 0.216744 0.224277 0.239036 0.241224 0.249194 0.258109 0.265272 0.269461 0.273021 0.277560 0.291282 0.296719 0.297606 0.310650 0.324221 0.325882 0.337282 0.339500 0.342259 0.352678 0.355448 0.359386 0.364230 0.370593 0.378035 0.385690 0.393897 0.403482 0.408086 0.413837 0.426447 0.431788 0.451738 0.453330 0.462904 0.472071 0.485470 0.495243 0.500247 0.516863 0.528765 0.541530 0.544885 0.551603 0.576619 0.582116 0.589349 0.609472 0.626326 0.646011 0.665039 0.673599 0.694105 0.720717 0.750636 0.759339 0.778191 0.789878 0.803973 0.818818 0.840118 0.851601 0.869951 0.889080 0.894326 0.896995 0.928095 0.949588 0.963915 0.985730 0.994959 1.005831 1.033225 1.050784 1.061039 1.104864 1.115273 1.132372 1.137515 1.151221 1.151330 1.178606 1.202163 1.218548 1.235644 1.239363 1.246826 1.306421 1.340146 1.463796 1.624412 1.704153 1.723704 1.785071 22.234925 22.439136 22.505800 22.540782 22.550243 22.585463 22.589813 22.612641 22.647565 22.667866 22.697603 22.743249 22.753307 22.783167 41.495272 41.527316 41.542009 41.561049 29.116090 29.115632 29.116881 29.116740 15.955535 15.953893 15.955022 15.955784 15.952955 15.952037 15.954288 15.951884 15.955576 15.952503 15.955405 15.953935 15.955567 15.955621 2.541716 2.447090 2.699714 2.636944 1.572336 1.572133 1.515856 1.744715 1.615245 1.801140 1.753774 1.578654 1.487036 1.696103 1.576064 1.650539 1.502816 1.552296 1.491616 1.744778 1.398072 1.258984 1.423967 1.693049 1.335113 1.272300 1.659986 1.369877 1.861675 1.609670 1.581525 1.572811 1.531675 1.683934 1.530841 1.728843 2.217654 1.993561 1.727741 1.826700 1.356320 1.370917 2.465415 1.876398 2.371521 1.847242 1.708561 1.747142 1.704345 1.928440 1.631749 1.716049 1.644548 1.451865 1.313632 1.743008 1.309760 1.763579 2.010610 1.429990 1.791751 1.453769 1.241591 1.522599 1.641643 1.399550 1.273574 2.016230 1.394103 2.159498 1.908405 1.052787 1.281490 2.017570 1.541650 1.628939 1.843917 1.279615 1.344668 1.540138 1.440268 2.193902 1.916572 1.802751 1.410080 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34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13233 0.85937 0.95441 0.89852 1.13792 1.02487 1.28603 0.30816 0.25909 0.49299 1.13230 0.85941 0.94690 0.90212 1.21044 1.01729 1.22498 0.36450 0.24271 0.48852 1.13256 0.85911 0.98014 0.86664 1.34466 1.05382 0.95925 0.42140 0.21396 0.34075 1.13248 0.85924 0.96122 0.90124 1.30575 1.04041 1.03877 0.45825 0.21924 0.40700 1.17427 0.81377 0.74088 0.51136 0.90607 0.89632 0.82100 -0.05338 -0.20235 0.24708 1.17420 0.81384 0.73529 0.50246 0.89924 0.90334 0.84679 -0.03183 -0.21921 0.28129 1.17425 0.81417 0.72318 0.66287 0.90295 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0.28098 0.51035 0.19274 0.51503 0.24692 0.51465 0.24252 0.48453 0.15964 0.42849 0.18305 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O C C C C C C C C C C C C C C H H H H H H H H H H -0.353681 -0.389169 -0.172277 -0.323596 0.144970 0.094596 -0.521142 -0.505293 0.046627 0.154249 0.349470 0.268764 -0.139369 -0.140398 -0.370018 -0.385919 -0.255463 -0.231250 0.238271 0.256100 0.253784 0.257346 0.201309 0.296907 0.238055 0.242839 0.355830 0.388457 0.00000 -1.39774535e+00 -9.31179549e-02 3.63575720e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5527 -0.2367 0.9241 3.6786 -82.7321 -117.5788 -104.4025 10.3760 0.8187 -2.7240 18.8390 -16.0077 -2.8313 10.3760 0.8187 -2.7240 -46.6377 -6.6851 -0.5028 -78.0430 -0.1143 4.4294 13.8233 0.8603 10.8642 -2.6601 -3175.6672 -1906.4172 -134.0171 20.0697 28.1735 111.8911 -15.3791 27.7558 6.3424 -955.8234 -665.9038 -327.5271 -3.0465 19.5993 1.4055 0 -839.3615826 5.561E-9 3.354E-4 14.0063382,-11.9013079,-2.1050303,7.7142948,0.6086876,-2.0252479 C01 [X(C14H10O4)] -1.3977454 -0.093118 0.3635757 @ 0.000176112 -0.000299215 0.000027194 0.000809200 0.000472490 -0.000074500 0.000158255 -0.000116589 0.000113774 -0.000256015 0.000322474 0.000099633 -0.000227056 -0.000922929 -0.000021946 0.000293116 0.000880042 0.000402837 0.000053861 0.000131806 -0.000139471 -0.000094328 0.000017605 0.000687866 -0.000310172 0.000652268 -0.000187102 -0.000169772 -0.001090488 -0.000747138 -0.000005085 0.000253000 0.000163155 -0.000067393 -0.000274736 0.000002431 0.000243223 0.000692142 -0.000158097 0.000324690 -0.000991639 0.000001210 -0.000523662 0.000153645 0.000013050 -0.000478594 -0.000201324 -0.000053790 0.000223281 -0.000199260 0.000005093 0.000337884 0.000147743 -0.000002972 0.000009990 -0.000113247 0.000039983 -0.000036595 -0.000014140 0.000064305 -0.000014592 0.000060150 -0.000192885 -0.000129923 -0.000159739 -0.000085714 0.000110187 0.000090915 -0.000031742 0.000183519 0.000026552 0.000006895 0.000011859 0.000116840 0.000024351 0.000022168 -0.000103007 -0.000031262 -0.000029127 -0.000003966 -0.000039834 -0.000615031 0.000472607 0.000114675 232.1473999999999 AuxInfo=1/0/N:17,18,15,16,7,8,11,12,9,10,5,6,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:28OOO1O1C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s7;s3s5s7;s4s6s8;;s11;s1s5s11;s2s6s12;s11;s12;s15;s16s17;s7;s7;s8;s8;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000087211 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:17,18,15,16,7,8,11,12,9,10,5,6,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:28OOO1O1C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s7;s3s5s7;s4s6s8;;s11;s1s5s11;s2s6s12;s11;s12;s15;s16s17;s7;s7;s8;s8;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-565.inp" -scrdir="/scratch/" chk=000087211-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 000087211 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.001078 0.000335 0.040230 0.008210 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.469241e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1257.1726949584 200 472 200 63 63 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:17,18,15,16,7,8,11,12,9,10,5,6,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:28OOO1O1C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s7;s3s5s7;s4s6s8;;s11;s1s5s11;s2s6s12;s11;s12;s15;s16s17;s7;s7;s8;s8;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.623981 0.000000 2.707566 6.131953 0.000000 6.111116 2.476613 5.473509 0.000000 2.408777 3.765218 2.442175 3.731620 0.000000 3.738034 2.437574 3.709059 2.402817 1.458571 0.000000 4.357382 5.110734 2.432518 3.682347 2.563308 2.889007 0.000000 5.205287 4.336446 3.603906 2.435298 2.968665 2.567828 1.545088 0.000000 2.876567 4.982764 1.262882 4.248534 1.498939 2.545896 1.534167 2.552449 0.000000 4.958391 2.825455 4.175733 1.299005 2.550082 1.463009 2.524689 1.512147 2.950758 0.000000 2.470128 3.718227 4.434235 5.090875 2.494153 2.864415 5.029195 5.258609 3.883799 4.325385 0.000000 3.776331 2.407087 5.237433 4.235744 2.898644 2.487356 5.202082 5.052014 4.395939 3.804380 1.439871 0.000000 1.393158 4.231365 2.984906 4.869487 1.406623 2.467128 3.858019 4.373227 2.544943 3.816920 1.456859 2.504890 0.000000 4.258271 1.365903 4.932610 2.793709 2.506271 1.424863 4.294216 3.854638 3.859857 2.470997 2.486016 1.442551 2.865647 0.000000 2.921269 4.867223 5.390173 6.480810 3.809926 4.294231 6.335500 6.663010 5.073849 5.753925 1.430588 2.460599 2.528948 3.779741 0.000000 4.953664 2.808312 6.643683 5.114625 4.324598 3.791630 6.583131 6.321635 5.821782 4.961190 2.484767 1.425979 3.811750 2.491394 2.829890 0.000000 4.321406 5.062352 6.742679 7.065125 4.959621 5.138808 7.486316 7.645948 6.326043 6.553497 2.465526 2.830911 3.809044 4.273257 1.401152 2.443777 0.000000 5.174221 4.207525 7.288256 6.479936 5.172157 4.940121 7.596775 7.502734 6.646503 6.222784 2.861195 2.452916 4.317692 3.771919 2.453157 1.399414 1.425590 0.000000 4.613745 5.160264 3.045310 3.837727 2.918516 3.133933 1.108872 2.177881 2.156852 2.826263 5.175744 5.293790 4.100554 4.404941 6.458330 6.619541 7.558867 7.631504 0.000000 4.934167 6.168628 2.526455 4.569201 3.473741 3.942011 1.102277 2.200408 2.148943 3.485048 5.951997 6.234488 4.675128 5.360941 7.197876 7.632082 8.412318 8.606585 1.786868 0.000000 5.418973 4.768102 3.682997 2.934924 3.330735 3.051423 2.183953 1.109345 2.854383 2.133571 5.565924 5.417097 4.661882 4.285027 6.925726 6.674006 7.923289 7.818649 3.093732 2.505167 0.000000 6.229009 4.827548 4.519620 2.562328 3.988695 3.436652 2.211089 1.103644 3.520067 2.139043 6.220812 5.888774 5.391772 4.591776 7.639701 7.081699 8.568028 8.326894 2.512805 2.599940 1.777812 0.000000 2.628046 5.862013 5.294682 7.275373 4.192850 4.969530 6.623582 7.144067 5.235557 6.418483 2.209802 3.470718 2.794648 4.687671 1.098063 3.926748 2.143960 3.431816 6.777205 7.373555 7.359680 8.159502 0.000000 5.904159 2.434152 7.344294 4.902472 4.938112 4.107711 6.964070 6.493220 6.405377 5.032315 3.461558 2.166855 4.670107 2.688239 3.922989 1.093414 3.446856 2.179719 6.970015 8.037591 6.862997 7.130748 5.019961 0.000000 4.969353 6.131353 7.533043 8.159583 5.930325 6.207289 8.460428 8.689091 7.234309 7.632914 3.454164 3.925977 4.690533 5.368222 2.164074 3.433871 1.095128 2.187945 8.529331 9.350217 8.943232 9.628212 2.453411 4.353554 0.000000 6.243808 4.857718 8.381981 7.251027 6.242072 5.915055 8.631263 8.465446 7.724295 7.127027 3.955840 3.447156 5.412346 4.657357 3.441057 2.168516 2.188074 1.094689 8.640166 9.656330 8.780085 9.246297 4.324052 2.522425 2.517269 0.000000 0.990487 6.047754 3.657861 6.840145 3.239671 4.438728 5.302108 6.128306 3.848425 5.756731 2.513313 3.936845 1.979574 4.706649 2.449409 4.905238 3.805223 4.858577 5.472985 5.898283 6.364305 7.143215 1.870495 5.935728 4.289912 5.874195 0.000000 6.015146 1.060257 6.050043 1.500433 3.867665 2.413375 4.665785 3.669459 4.837034 2.205911 4.431032 3.271635 4.647998 1.945355 5.698593 3.852636 6.032953 5.249617 4.735101 5.673383 4.123513 3.995019 6.629801 3.480605 7.115378 5.917623 6.572188 0.000000 C14H10O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:17,18,15,16,7,8,11,12,9,10,5,6,13,14,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:28OOO1O1C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s7;s3s5s7;s4s6s8;;s11;s1s5s11;s2s6s12;s11;s12;s15;s16s17;s7;s7;s8;s8;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6838142 0.3685042 0.2415927 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= 8256 NPrTT= 43186 LenC2= 7520 LenP2D= 25395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.14D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -839.064048595008 -839.051496580382 0.012552014626 -836.986199534611 2.065297045770 -839.175960358158 -2.189760823547 -839.308361444944 -0.132401086786 -839.337256277135 -0.028894832191 -839.359301300055 -0.022045022920 -839.361255875265 -0.001954575211 -839.361584736740 -0.000328861475 -839.361624524494 -0.000039787754 -839.361643177855 -0.000018653361 -839.361661528121 -0.000018350266 -839.361677385052 -0.000015856931 -839.361683610501 -0.000006225449 -839.361586314651 0.000097295850 -839.361586414441 -0.000000099789 -839.361586566741 -0.000000152300 -839.361586789470 -0.000000222729 -839.361586827178 -0.000000037707 -839.361586828489 -0.000000001311 -839.361586828600 -0.000000000111 -839.361586828647 -0.000000000047 -839.361586828681 -0.000000000034 -839.361586828690 -0.000000000009 -839.361586829 24 8.354489155038e+02 -4.474416358609e+03 1.542433161318e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083688. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.92D-15 1.15D-09 XBig12= 1.23D+03 2.52D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.92D-15 1.15D-09 XBig12= 2.67D+02 2.95D+00. 84 vectors produced by pass 2 Test12= 9.92D-15 1.15D-09 XBig12= 1.19D+00 1.03D-01. 84 vectors produced by pass 3 Test12= 9.92D-15 1.15D-09 XBig12= 8.26D-04 2.17D-03. 70 vectors produced by pass 4 Test12= 9.92D-15 1.15D-09 XBig12= 2.15D-07 3.15D-05. 17 vectors produced by pass 5 Test12= 9.92D-15 1.15D-09 XBig12= 2.03D-11 3.94D-07. 2 vectors produced by pass 6 Test12= 9.92D-15 1.15D-09 XBig12= 4.69D-15 6.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 425 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.892 3.653 184.135 1.474 -2.075 72.014 621.051 9.808 443.033 10.161 -13.165 115.450 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1792.800S 2017-06-16T14:54:21.000+02:00 -18.81135 -18.79215 -18.78030 -18.75063 -10.00840 -9.99675 -9.99614 -9.99113 -9.95420 -9.94576 -9.94233 -9.94011 -9.93892 -9.93845 -9.93341 -9.93121 -9.92457 -9.91539 -0.99618 -0.99422 -0.95666 -0.94568 -0.82151 -0.78555 -0.74474 -0.72238 -0.70535 -0.68747 -0.63540 -0.61434 -0.60133 -0.56545 -0.54535 -0.53599 -0.51209 -0.48422 -0.46044 -0.45611 -0.44138 -0.43683 -0.42238 -0.41776 -0.40529 -0.40413 -0.39636 -0.38362 -0.37549 -0.36143 -0.35881 -0.35117 -0.34147 -0.33761 -0.33414 -0.32172 -0.32137 -0.31587 -0.30669 -0.27529 -0.25879 -0.25259 -0.23111 -0.19706 -0.19465 -0.11883 -0.10442 -0.05738 -0.03909 -0.00618 0.01149 0.04523 0.07748 0.08782 0.09412 0.10413 0.10754 0.12051 0.12849 0.13548 0.14098 0.14957 0.15357 0.16173 0.17051 0.17623 0.18797 0.19653 0.20208 0.20836 0.21675 0.22428 0.23903 0.24122 0.24919 0.25811 0.26527 0.26946 0.27302 0.27756 0.29128 0.29672 0.29760 0.31065 0.32422 0.32588 0.33728 0.33950 0.34226 0.35268 0.35545 0.35938 0.36423 0.37059 0.37803 0.38569 0.39390 0.40348 0.40808 0.41384 0.42645 0.43179 0.45174 0.45333 0.46291 0.47208 0.48547 0.49524 0.50025 0.51686 0.52876 0.54153 0.54488 0.55160 0.57662 0.58211 0.58935 0.60947 0.62633 0.64601 0.66504 0.67360 0.69410 0.72072 0.75064 0.75934 0.77819 0.78988 0.80398 0.81881 0.84012 0.85160 0.86995 0.88908 0.89433 0.89699 0.92810 0.94959 0.96391 0.98573 0.99496 1.00583 1.03322 1.05079 1.06104 1.10487 1.11527 1.13237 1.13751 1.15122 1.15133 1.17861 1.20216 1.21854 1.23564 1.23936 1.24683 1.30642 1.34015 1.46380 1.62441 1.70416 1.72370 1.78507 22.23493 22.43914 22.50580 22.54078 22.55024 22.58546 22.58981 22.61264 22.64756 22.66787 22.69760 22.74325 22.75331 22.78317 41.49527 41.52732 41.54201 41.56105 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O C C C C C C C C C C C C C C H H H H H H H H H H -0.353688 -0.389167 -0.172276 -0.323596 0.144975 0.094613 -0.521117 -0.505318 0.046605 0.154245 0.349463 0.268748 -0.139337 -0.140417 -0.370007 -0.385917 -0.255463 -0.231247 0.238271 0.256100 0.253791 0.257349 0.201309 0.296905 0.238054 0.242839 0.355828 0.388456 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O C C C C C C C C C C C C C C 0.002139 -0.000711 -0.172276 -0.323596 0.144975 0.094613 -0.026746 0.005823 0.046605 0.154245 0.349463 0.268748 -0.139337 -0.140417 -0.168698 -0.089013 -0.017410 0.011591 0.00000 1.40357459e+00 9.48823687e-02 3.39826887e-01 2.79892500e+02 3.65322962e+00 1.84135170e+02 1.47410869e+00 -2.07502341e+00 7.20137974e+01 -10.8750 -4.7632 0.0002 0.0005 0.0010 6.9451 52.7206 60.6340 101.4194 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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