Gaussian 09 GINC-KIMIK2025 CBGUSER 000223828 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:15,14,11,10,9,8,18,17,6,13,5,4,3,16,7,12,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:28O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s3s4;s3;s3;s5s8;s4;s5;s1s7;s7;s10;s11s14;s2s13;s12;s16s17;s6;s8;s9;s10;s11;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12772.inp" -scrdir="/scratch/" chk=000223828.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000223828 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 12 12 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 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 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 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 16 17 17 18 12 16 6 7 8 5 6 10 9 11 19 12 13 9 20 21 14 22 15 23 17 16 24 15 25 26 18 18 27 28 1.2082 1.2093 1.3806 1.4746 1.4313 1.4194 1.4284 1.4324 1.4308 1.4316 1.09 1.5145 1.3427 1.3708 1.0929 1.09 1.3718 1.089 1.372 1.0892 1.4991 1.4909 1.0945 1.4267 1.0891 1.0893 1.5 1.3328 1.0934 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 6 4 4 9 3 3 4 3 3 12 3 3 9 5 5 8 4 4 14 5 5 15 1 1 7 7 7 16 10 10 15 11 11 14 2 2 13 12 12 18 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 7 8 8 6 10 10 9 11 11 4 19 19 12 13 13 9 20 20 8 21 21 14 22 22 15 23 23 7 17 17 16 24 24 15 25 25 14 26 26 13 18 18 18 27 27 17 28 28 120.1608 119.9748 119.8637 119.3205 119.1964 121.483 119.0635 119.1991 121.7371 120.5442 120.9727 118.4812 118.0174 122.368 119.6144 120.356 118.7699 120.8675 120.7369 118.6797 120.5827 120.3653 118.7012 120.9335 120.3719 118.6529 120.9752 123.3496 120.965 115.6653 122.8561 122.4927 114.6511 120.4198 120.9218 118.6585 120.4474 120.904 118.6486 122.445 121.8414 115.7068 121.8673 114.7293 123.3796 121.1994 115.246 123.5539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 6 6 8 8 6 6 7 7 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 9 9 3 3 13 13 3 3 12 12 3 3 20 20 4 4 22 22 5 5 23 23 1 1 7 7 7 7 24 24 10 10 25 25 2 2 13 13 12 12 27 27 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 6 6 6 6 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 15 15 15 15 18 18 18 18 18 18 18 18 4 19 4 19 12 13 12 13 9 20 9 20 9 11 9 11 3 19 3 19 14 22 14 22 8 21 8 21 15 23 15 23 1 17 1 17 16 24 16 24 5 21 5 21 15 25 15 25 14 26 14 26 18 27 18 27 2 18 2 18 11 26 11 26 17 28 17 28 16 28 16 28 179.3094 -1.1977 -0.3986 179.0944 135.1689 -45.0128 -45.1228 134.6955 0.7011 -178.3676 -179.0077 1.9235 0.4526 -179.741 -179.6783 0.128 -0.1736 -179.679 179.9604 0.455 -0.1151 179.8906 179.751 -0.2432 -0.1573 179.5448 -179.9585 -0.2564 -0.062 179.9766 179.7389 -0.2224 17.847 -163.7703 -161.9765 16.4062 176.9811 -3.1467 -3.2034 176.6688 -0.4172 179.8864 178.6318 -1.0646 0.0338 -179.9828 -179.9721 0.0113 -0.02 -179.9957 179.9405 -0.0353 162.6431 -15.6412 -15.7813 165.9343 169.9129 -11.0212 -9.9685 169.0974 0.0346 -179.9891 -179.9492 0.0272 -169.0831 10.6327 11.8449 -168.4394 1.6598 -178.0317 179.7936 0.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 168 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= 7315 LenP2D= 24622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.45D-04 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 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00504 0.00989 0.01220 0.01462 0.01706 0.01719 0.01730 0.01735 0.01848 0.01903 0.01926 0.01935 0.01997 0.02010 0.02029 0.02065 0.02070 0.02095 0.02119 0.02163 0.02172 0.02224 0.02274 0.04076 0.04323 0.15497 0.15943 0.15949 0.15996 0.16000 0.16000 0.16000 0.16005 0.16018 0.16053 0.21999 0.22019 0.22278 0.22316 0.22748 0.23515 0.23910 0.24359 0.24515 0.24783 0.24975 0.25049 0.28654 0.31092 0.31639 0.32675 0.34143 0.34348 0.34415 0.34509 0.34807 0.34837 0.34899 0.34912 0.34919 0.35046 0.35094 0.36614 0.38624 0.38938 0.39168 0.40762 0.40828 0.41896 0.45502 0.47530 0.48630 0.49855 0.50617 0.53798 0.58992 0.80515 1.00538 RFO step: Lambda= 0.00000000D+00. 1 2 0.00006497 0.00000000 0.00000003 0.00000003 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 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 2.40445 2.41369 2.66199 2.80331 2.72539 2.73921 2.69885 2.71401 2.71071 2.70674 2.07301 2.85974 2.61083 2.63079 2.06283 2.07159 2.63805 2.07226 2.64130 2.07179 2.81418 2.78908 2.07071 2.70713 2.06971 2.07012 2.81331 2.57897 2.07062 2.07054 2.09053 2.06987 2.12254 2.07803 2.07748 2.12768 2.06778 2.07813 2.13727 2.12565 2.09063 2.06625 2.09944 2.12403 2.05963 2.10637 2.08143 2.09538 2.11854 2.07465 2.09000 2.10559 2.07695 2.10065 2.10561 2.07666 2.10092 2.13718 2.08195 2.06385 2.15576 2.11406 2.01299 2.09881 2.09814 2.08624 2.10073 2.09698 2.08547 2.11950 2.10903 2.05460 2.13098 2.01091 2.14119 2.10110 2.03709 2.14500 3.10912 -0.07185 -0.00908 3.09314 2.52948 -0.59703 -0.63624 2.52043 0.01770 -3.12804 -3.10004 0.03740 0.00776 -3.13795 -3.13135 0.00613 -0.00348 -3.10623 3.13555 0.03281 -0.00652 3.13737 3.13763 -0.00166 0.00075 -3.14092 -3.13658 0.00494 -0.00233 3.14097 3.13498 -0.00491 -0.01975 -3.13924 3.10731 -0.01218 3.11262 -0.06003 -0.01422 3.09632 -0.01364 3.12803 3.13213 -0.00939 0.00301 -3.14002 -3.14092 -0.00076 -0.00124 -3.14072 3.13862 -0.00086 -3.09294 0.03312 0.02727 -3.12986 -3.12676 0.02653 0.04425 -3.08565 0.00094 3.14044 -3.13923 0.00027 -3.14111 0.00027 -0.01114 3.13025 -0.01508 3.12673 -3.13998 0.00184 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00009 -0.00007 -0.00007 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00005 0.00004 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00005 0.00008 0.00004 0.00002 -0.00003 -0.00005 -0.00005 -0.00005 0.00002 0.00002 -0.00003 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00005 0.00009 -0.00001 0.00000 -0.00007 -0.00006 -0.00005 -0.00005 0.00001 0.00001 -0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00005 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00010 0.00009 0.00012 0.00010 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00007 -0.00003 -0.00007 -0.00004 -0.00015 -0.00013 -0.00013 -0.00011 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00004 0.00003 0.00002 0.00006 0.00007 0.00002 0.00004 2.40445 2.41369 2.66198 2.80329 2.72539 2.73923 2.69885 2.71400 2.71071 2.70674 2.07302 2.85977 2.61083 2.63079 2.06283 2.07159 2.63806 2.07226 2.64131 2.07179 2.81419 2.78908 2.07072 2.70712 2.06971 2.07012 2.81330 2.57899 2.07062 2.07054 2.09054 2.06988 2.12252 2.07802 2.07748 2.12768 2.06778 2.07813 2.13727 2.12565 2.09062 2.06626 2.09942 2.12405 2.05963 2.10636 2.08145 2.09537 2.11855 2.07466 2.08998 2.10559 2.07695 2.10064 2.10561 2.07666 2.10091 2.13717 2.08197 2.06383 2.15577 2.11404 2.01299 2.09881 2.09813 2.08624 2.10074 2.09698 2.08547 2.11950 2.10904 2.05459 2.13099 2.01092 2.14117 2.10110 2.03711 2.14497 3.10911 -0.07182 -0.00903 3.09323 2.52946 -0.59703 -0.63632 2.52037 0.01765 -3.12809 -3.10003 0.03741 0.00774 -3.13795 -3.13138 0.00613 -0.00349 -3.10628 3.13555 0.03276 -0.00652 3.13738 3.13763 -0.00166 0.00078 -3.14089 -3.13658 0.00494 -0.00233 3.14097 3.13500 -0.00489 -0.01976 -3.13924 3.10728 -0.01220 3.11273 -0.05994 -0.01410 3.09642 -0.01363 3.12803 3.13215 -0.00938 0.00301 -3.14001 -3.14092 -0.00075 -0.00124 -3.14073 3.13863 -0.00086 -3.09300 0.03309 0.02719 -3.12990 -3.12690 0.02640 0.04412 -3.08576 0.00094 3.14044 -3.13924 0.00027 -3.14106 0.00031 -0.01110 3.13027 -0.01502 3.12681 -3.13995 0.00188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000404 0.000065 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.079556e-09 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 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 16 17 17 18 12 16 6 7 8 5 6 10 9 11 19 12 13 9 20 21 14 22 15 23 17 16 24 15 25 26 18 18 27 28 1.2724 1.2773 1.4087 1.4834 1.4422 1.4495 1.4282 1.4362 1.4344 1.4323 1.097 1.5133 1.3816 1.3922 1.0916 1.0962 1.396 1.0966 1.3977 1.0963 1.4892 1.4759 1.0958 1.4325 1.0952 1.0955 1.4887 1.3647 1.0957 1.0957 -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 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 6 6 7 5 5 6 4 4 9 3 3 4 3 3 12 3 3 9 5 5 8 4 4 14 5 5 15 1 1 7 7 7 16 10 10 15 11 11 14 2 2 13 12 12 18 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 7 8 8 6 10 10 9 11 11 4 19 19 12 13 13 9 20 20 8 21 21 14 22 22 15 23 23 7 17 17 16 24 24 15 25 25 14 26 26 13 18 18 18 27 27 17 28 28 119.7786 118.5946 121.6128 119.0624 119.0306 121.9069 118.4752 119.0681 122.4563 121.791 119.7844 118.3874 120.2889 121.6978 118.0079 120.686 119.2574 120.0562 121.3834 118.8687 119.7479 120.6414 119.0003 120.3581 120.6427 118.9836 120.3736 122.4514 119.2867 118.2499 123.5157 121.1265 115.3359 120.253 120.2143 119.5327 120.3632 120.1482 119.4885 121.4384 120.8384 117.7198 122.0961 115.2167 122.6809 120.3842 116.7164 122.8994 -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 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 7 7 8 8 6 6 8 8 6 6 7 7 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 9 9 3 3 13 13 3 3 12 12 3 3 20 20 4 4 22 22 5 5 23 23 1 1 7 7 7 7 24 24 10 10 25 25 2 2 13 13 12 12 27 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 6 6 6 6 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 15 15 15 15 18 18 18 18 18 18 18 4 19 4 19 12 13 12 13 9 20 9 20 9 11 9 11 3 19 3 19 14 22 14 22 8 21 8 21 15 23 15 23 1 17 1 17 16 24 16 24 5 21 5 21 15 25 15 25 14 26 14 26 18 27 18 27 2 18 2 18 11 26 11 26 17 28 17 28 16 28 16 178.1392 -4.1167 -0.5201 177.224 144.9284 -34.2075 -36.4539 144.4102 1.0141 -179.2234 -177.6194 2.1431 0.4448 -179.791 -179.4129 0.3513 -0.1994 -177.9738 179.6541 1.8796 -0.3737 179.7582 179.7728 -0.0952 0.0429 -179.9613 -179.7129 0.2829 -0.1335 179.9643 179.6209 -0.2813 -1.1318 -179.8652 178.0355 -0.6979 178.3403 -3.4393 -0.8146 177.4058 -0.7816 179.2227 179.4578 -0.538 0.1724 -179.9098 -179.9613 -0.0436 -0.0711 -179.9503 179.8298 -0.0494 -177.2123 1.8977 1.5622 -179.3278 -179.1499 1.5198 2.5355 -176.7948 0.0539 179.9339 -179.8644 0.0156 -179.9726 0.0155 -0.6381 179.35 -0.864 179.1486 -179.9074 -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|-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 0 224.1699999999999 AuxInfo=1/0/N:15,14,11,10,9,8,18,17,6,13,5,4,3,16,7,12,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:28O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s3s4;s3;s3;s5s8;s4;s5;s1s7;s7;s10;s11s14;s2s13;s12;s16s17;s6;s8;s9;s10;s11;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.264926 0.000000 2.908055 4.837797 0.000000 5.101990 6.649501 2.439416 0.000000 5.074197 7.472413 2.825514 1.419421 0.000000 4.146445 5.279685 1.380613 1.428379 2.457785 0.000000 2.401127 3.578582 1.474570 3.792489 4.299963 2.475105 0.000000 2.855448 5.931863 1.431342 2.821676 2.435457 2.435048 2.514957 0.000000 4.068643 7.133703 2.431293 2.456663 1.430825 2.813977 3.772223 1.370846 0.000000 6.424921 7.431791 3.754226 1.432401 2.459698 2.495812 4.970758 4.253884 3.764243 0.000000 6.380930 8.847065 4.256903 2.459015 1.431570 3.763285 5.731377 3.749680 2.500317 2.816540 0.000000 1.208228 4.097779 2.562441 4.909556 5.187301 3.710601 1.514492 3.064125 4.388637 6.148724 6.585316 0.000000 3.563729 2.370553 2.469242 4.404894 5.144696 3.021935 1.342713 3.640422 4.807675 5.369026 6.544576 2.471102 0.000000 7.446034 8.760537 4.872561 2.433157 2.818811 3.743754 6.196852 5.073896 4.249398 1.371804 2.429347 7.311261 6.669892 0.000000 7.426790 9.402870 5.077416 2.818280 2.432697 4.246508 6.520934 4.868141 3.747707 2.428825 1.372020 7.501297 7.181865 1.426685 0.000000 4.084030 1.209272 3.858021 5.863150 6.608799 4.455457 2.489521 4.929811 6.184634 6.772419 8.018949 2.901566 1.490882 8.100344 8.657512 0.000000 2.360313 3.557368 3.880390 6.168844 6.605124 4.855405 2.551035 4.547018 5.877009 7.292971 8.015009 1.499131 2.855855 8.534240 8.856115 2.469358 0.000000 3.545505 2.372005 4.352435 6.550208 7.172064 5.145702 2.888460 5.250544 6.582175 7.554248 8.601675 2.476586 2.532381 8.866658 9.337424 1.500033 1.332795 0.000000 4.665646 4.833721 2.154757 2.170982 3.436201 1.089968 2.704015 3.433047 3.903853 2.709074 4.627257 3.997350 2.839421 4.074654 4.871312 4.135884 4.867507 4.933349 0.000000 2.312741 5.978587 2.179243 3.914195 3.433699 3.412635 2.710909 1.092941 2.147349 5.346458 4.644458 2.789795 3.872942 6.145011 5.848662 4.945696 4.237006 5.061661 4.322559 0.000000 4.540688 8.009462 3.426410 3.437247 2.175417 3.903981 4.655149 2.141942 1.090037 4.631834 2.719563 5.069773 5.730761 4.879492 4.085004 7.050679 6.566643 7.361715 4.993813 2.486235 0.000000 6.755041 7.102727 4.088862 2.176256 3.438886 2.714133 5.071275 4.882364 4.629863 1.089043 3.905552 6.308039 5.250252 2.145640 3.424680 6.547199 7.281894 7.391438 2.470452 5.954784 5.576208 0.000000 6.680392 9.555106 4.884451 3.438055 2.175088 4.629637 6.336406 4.084009 2.719045 3.905682 1.089176 7.046020 7.238604 3.425482 2.146381 8.692411 8.521841 9.199837 5.572882 4.797818 2.482647 4.994669 0.000000 4.506382 2.602161 2.739733 4.150164 5.024586 2.883096 2.140000 3.954724 4.920868 4.932824 6.343135 3.491404 1.094466 6.222220 6.838751 2.186719 3.943810 3.493758 2.547843 4.381065 5.888858 4.727914 7.109920 0.000000 8.447190 9.461605 5.851527 3.429564 3.907593 4.637664 7.112327 6.142448 5.338309 2.145584 3.400801 8.258945 7.483771 1.089122 2.170718 8.873171 9.418364 9.683605 4.788185 7.219855 5.947570 2.491282 4.307505 6.962317 0.000000 8.418089 10.475377 6.146021 3.907238 3.429050 5.335564 7.597868 5.847122 4.642189 3.400447 2.145731 8.549301 8.263979 2.170745 1.089287 9.742146 9.920010 10.422149 5.939160 6.780313 4.799869 4.306785 2.492043 7.900860 2.471258 0.000000 2.593293 4.495428 4.705753 6.949520 7.294530 5.703673 3.507866 5.204030 6.493595 8.085361 8.667338 2.194189 3.941922 9.286169 9.548340 3.489260 1.093438 2.139054 5.759060 4.777791 7.087961 8.105657 9.109660 5.029698 10.177748 10.589903 0.000000 4.477783 2.611048 5.434273 7.583845 8.250006 6.168201 3.973810 6.339631 7.673099 8.528868 9.677847 3.494441 3.494226 9.860290 10.383630 2.200550 2.140192 1.092748 5.863831 6.116649 8.444145 8.291364 10.287747 4.348498 10.640095 11.470311 2.538375 0.000000 1.0708306 0.2187150 0.1911360 -9.94056 -9.93980 -9.93162 -9.92921 -9.92370 -9.92284 -9.91818 -9.91296 -9.91278 -9.91217 -9.91160 -9.91121 -9.91009 -1.01230 -1.00249 -0.81660 -0.79648 -0.76727 -0.73352 -0.71257 -0.68435 -0.66612 -0.64133 -0.59773 -0.57211 -0.56435 -0.55183 -0.53682 -0.47918 -0.47250 -0.46774 -0.45479 -0.44635 -0.42473 -0.41535 -0.41049 -0.40768 -0.39143 -0.38699 -0.38436 -0.38234 -0.37879 -0.36486 -0.36290 -0.35860 -0.33687 -0.31319 -0.30919 -0.30133 -0.28309 -0.27694 -0.26492 -0.23452 -0.22947 -0.21946 -0.20674 -0.15484 -0.08193 -0.06074 -0.04137 -0.03321 -0.01735 0.04473 0.06739 0.09452 0.09991 0.10468 0.11309 0.11695 0.12679 0.12940 0.13210 0.13453 0.14143 0.15239 0.16168 0.17056 0.18102 0.20065 0.20517 0.20777 0.21336 0.22221 0.23440 0.23869 0.24582 0.25789 0.25870 0.26963 0.28741 0.29305 0.29587 0.30664 0.31150 0.31996 0.32238 0.32616 0.33181 0.34813 0.35019 0.35321 0.35454 0.35714 0.35819 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AuxInfo=1/0/N:15,14,11,10,9,8,18,17,6,13,5,4,3,16,7,12,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:28O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s3s4;s3;s3;s5s8;s4;s5;s1s7;s7;s10;s11s14;s2s13;s12;s16s17;s6;s8;s9;s10;s11;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.457286 0.000000 2.951614 4.905639 0.000000 5.205134 6.593510 2.478658 0.000000 5.187644 7.536092 2.875259 1.449528 0.000000 4.227721 5.224927 1.408665 1.428171 2.480328 0.000000 2.444470 3.669285 1.483446 3.827925 4.358218 2.502125 0.000000 2.919359 6.115717 1.442216 2.851818 2.464876 2.451328 2.554114 0.000000 4.167880 7.292389 2.463200 2.478199 1.434446 2.827236 3.825974 1.392153 0.000000 6.532239 7.285208 3.797469 1.436192 2.486821 2.504102 5.005433 4.287771 3.787418 0.000000 6.502696 8.894737 4.307326 2.483991 1.432347 3.783168 5.790074 3.784156 2.512867 2.842395 0.000000 1.272379 4.186407 2.599077 5.023525 5.303921 3.807673 1.513308 3.106489 4.473453 6.275520 6.709763 0.000000 3.653981 2.403383 2.502641 4.390376 5.201406 2.993625 1.381594 3.745908 4.904698 5.320277 6.595927 2.482444 0.000000 7.582139 8.654867 4.939372 2.460715 2.851885 3.774843 6.258621 5.127895 4.285794 1.395995 2.455615 7.465505 6.659775 0.000000 7.569187 9.382237 5.145479 2.849718 2.458863 4.277642 6.590560 4.923660 3.783743 2.452775 1.397715 7.653281 7.211726 1.432549 0.000000 4.180233 1.277268 3.881853 5.848301 6.658318 4.436961 2.517736 5.021170 6.271915 6.722911 8.062206 2.909156 1.475917 8.084423 8.679465 0.000000 2.385476 3.633343 3.939770 6.341480 6.741255 5.023643 2.577050 4.558093 5.939148 7.508658 8.159997 1.489202 2.868480 8.768135 9.056537 2.476715 0.000000 3.630214 2.407749 4.419210 6.675824 7.294314 5.271597 2.936148 5.310388 6.670039 7.698389 8.726215 2.497994 2.537473 9.032091 9.491219 1.488737 1.364733 0.000000 4.724615 4.662167 2.173233 2.175494 3.467509 1.096992 2.712339 3.450841 3.923736 2.720926 4.656028 4.082555 2.740065 4.110706 4.907980 4.060559 5.067213 5.069384 0.000000 2.380805 6.270416 2.193271 3.943376 3.452566 3.437214 2.771115 1.091602 2.156836 5.379321 4.667005 2.817192 4.035815 6.193966 5.895306 5.100484 4.191580 5.115183 4.350419 0.000000 4.633577 8.214677 3.456150 3.469815 2.185817 3.923468 4.708890 2.157387 1.096240 4.667935 2.743684 5.141683 5.847160 4.928068 4.134460 7.157495 6.591287 7.432240 5.019963 2.482844 0.000000 6.863640 6.879204 4.138914 2.189120 3.477490 2.734438 5.107381 4.925180 4.663858 1.096592 3.938985 6.441973 5.171156 2.167648 3.450774 6.469397 7.531928 7.552536 2.491031 5.999839 5.621462 0.000000 6.815149 9.668725 4.946114 3.474536 2.185279 4.661725 6.411640 4.131453 2.744932 3.938738 1.096345 7.176971 7.327325 3.452940 2.169154 8.772513 8.650723 9.326015 5.612668 4.830881 2.518784 5.035327 0.000000 4.588178 2.613319 2.747462 4.052334 5.032026 2.767072 2.162103 4.053109 4.996925 4.776889 6.341474 3.498203 1.095773 6.114930 6.793681 2.182473 3.960480 3.504191 2.318343 4.550218 5.996820 4.517984 7.158723 0.000000 8.582239 9.297233 5.916156 3.455344 3.947030 4.665549 7.167474 6.198851 5.381023 2.164997 3.440601 8.413777 7.449115 1.095245 2.190556 8.830150 9.667278 9.849705 4.817734 7.272308 6.005707 2.501383 4.349093 6.820616 0.000000 8.562711 10.461785 6.216971 3.945102 3.452836 5.373084 7.671879 5.901866 4.675083 3.437929 2.166019 8.705056 8.301802 2.190253 1.095461 9.770834 10.123225 10.580060 5.985093 6.823693 4.843847 4.347134 2.502249 7.866896 2.511657 0.000000 2.581403 4.561420 4.786768 7.199313 7.474294 5.941070 3.541709 5.194685 6.555115 8.408804 8.864079 2.192882 3.961327 9.627400 9.830973 3.494206 1.095725 2.162866 6.051767 4.658088 7.086964 8.482729 9.269049 5.054485 10.551397 10.876064 0.000000 4.545614 2.638718 5.512975 7.742460 8.387689 6.328763 4.029637 6.391296 7.757448 8.722273 9.819234 3.511086 3.512775 10.071806 10.568280 2.209874 2.165047 1.095684 6.054074 6.144474 8.499971 8.515635 10.420112 4.378173 10.860783 11.659078 2.551520 0.000000 1.0269199 0.2170362 0.1845538 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= 197 197 197 197 197 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= 7290 LenP2D= 24478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.42D-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= 198 198 198 198 198 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -764.852074398858 -764.936244012210 -0.084169613352 -765.019367629464 -0.083123617254 -764.566406059667 0.452961569797 -765.078226270041 -0.511820210374 -765.113048083624 -0.034821813583 -765.114365489823 -0.001317406199 -765.114437794817 -0.000072304994 -765.114453753071 -0.000015958254 -765.114518370421 -0.000064617349 -765.114518428365 -0.000000057945 -765.114518603636 -0.000000175271 -765.114518710119 -0.000000106483 -765.114518751347 -0.000000041228 -765.114518755042 -0.000000003695 -765.114518755138 -0.000000000096 -765.114518755202 -0.000000000064 -765.114518755178 0.000000000024 -765.114518755 18 7.623325978711e+02 -4.045054325569e+03 1.386058815505e+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= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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. -7.28696013e-01 2.73860183e-01 -3.20842147e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.028554339 0.069027374 0.041211284 0.042046235 -0.077034188 -0.014428997 0.013056319 0.004170794 0.008816637 0.006796964 -0.007803278 -0.013970850 -0.008074355 0.007438431 0.013407384 -0.013457217 -0.006704108 -0.007325225 -0.015696932 0.022156088 0.007873385 0.013411435 0.004717337 0.005164765 -0.014538610 0.000593453 0.001561746 0.016034854 -0.000445157 -0.001639137 0.011304223 0.006458966 0.011331301 0.034246507 -0.065373593 -0.040673105 0.017394653 -0.025128005 -0.011331801 -0.017022425 -0.000940638 -0.000972379 -0.013138117 -0.005791078 -0.010122089 -0.041795481 0.074462349 0.011958556 -0.013272186 0.027032241 0.007667662 0.014467399 -0.025576334 -0.009971345 0.002636224 -0.001081589 -0.003677502 -0.001848191 -0.001249763 0.000080340 -0.001268156 0.001487546 0.003614235 0.001676348 -0.002260515 -0.004207392 -0.002028900 0.002066569 0.003850476 -0.001876968 -0.001100059 0.001940618 -0.001939499 -0.001917371 -0.003484197 -0.004159653 0.000625711 0.001271598 0.002294014 0.001453449 0.001556028 0.003305855 0.000715368 0.000498001 0.077034188 0.020823683 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -765.133579607819 -765.133599403461 -0.000019795641 -765.133599233680 0.000000169780 -765.133599336521 -0.000000102841 -765.133599650738 -0.000000314217 -765.133599664082 -0.000000013344 -765.133599664567 -0.000000000485 -765.133599664610 -0.000000000043 -765.133599664626 -0.000000000015 -765.133599665 9 7.613281374220e+02 -4.016816502538e+03 1.372527257345e+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= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784773 -18.776578 -10.017360 -10.007677 -9.959386 -9.948140 -9.947268 -9.938849 -9.938703 -9.931517 -9.930888 -9.925547 -9.921230 -9.920491 -9.919853 -9.919024 -9.918145 -9.917772 -0.975014 -0.962876 -0.812753 -0.793178 -0.764346 -0.730948 -0.712912 -0.684547 -0.664897 -0.647495 -0.599754 -0.574427 -0.566110 -0.550815 -0.537984 -0.476259 -0.473020 -0.467793 -0.453863 -0.446345 -0.424424 -0.411981 -0.410712 -0.402743 -0.390595 -0.383404 -0.380879 -0.377049 -0.367649 -0.362041 -0.360799 -0.353760 -0.340713 -0.317105 -0.310928 -0.303583 -0.277851 -0.275758 -0.266098 -0.232297 -0.228859 -0.221566 -0.207480 -0.167737 -0.092897 -0.070013 -0.050711 -0.036127 -0.021661 0.034078 0.072036 0.086769 0.093721 0.097834 0.108923 0.113102 0.120806 0.122710 0.127228 0.134997 0.139163 0.146646 0.156993 0.167209 0.176331 0.196716 0.198997 0.205305 0.209876 0.218482 0.227025 0.235456 0.241282 0.251102 0.255703 0.269164 0.279844 0.287845 0.293897 0.297249 0.305790 0.310465 0.318391 0.323070 0.326612 0.338150 0.345193 0.347374 0.351649 0.352515 0.354214 0.359455 0.364996 0.369261 0.375849 0.382871 0.385844 0.388989 0.395509 0.399871 0.406562 0.407866 0.419974 0.431129 0.441002 0.450880 0.458817 0.468080 0.479971 0.486337 0.486841 0.501141 0.511242 0.515428 0.536607 0.552473 0.557678 0.568688 0.582775 0.611274 0.622669 0.632818 0.645905 0.663631 0.680540 0.701597 0.711028 0.736813 0.739990 0.743916 0.759593 0.783955 0.801148 0.815276 0.836992 0.871333 0.881213 0.889839 0.919600 0.923850 0.942439 0.948223 0.956089 0.985061 0.998971 1.011287 1.031720 1.049924 1.053973 1.096623 1.128665 1.134005 1.160734 1.192528 1.218775 1.222462 1.277231 1.283991 1.356609 1.385836 1.430786 1.459286 1.628523 1.712874 22.225275 22.387339 22.467282 22.506646 22.518298 22.556225 22.559995 22.571607 22.626777 22.656965 22.677240 22.684232 22.719342 22.740260 22.752391 22.782922 41.511947 41.545605 29.116744 29.117263 15.955261 15.955907 15.953376 15.953149 15.954490 15.952577 15.954165 15.953425 15.953494 15.952921 15.955794 15.954170 15.955980 15.954512 15.953713 15.954351 2.618223 2.622097 1.503452 1.591798 1.537747 1.596994 1.609617 1.673767 1.665028 1.869365 1.496993 1.505362 1.484937 1.333690 1.636412 1.217083 1.414834 1.434162 1.407113 1.518102 1.372555 1.280593 1.347450 1.293245 1.411317 1.287463 2.007077 1.674757 1.581410 1.223892 1.640656 1.574528 1.386003 1.445990 1.246897 1.395012 1.129771 1.684238 1.191219 1.638477 2.008269 2.323723 1.281463 1.973442 1.420273 1.438582 1.692266 1.793414 1.434650 1.698742 1.905054 1.283723 1.249948 1.210942 1.318265 1.508165 1.345804 1.223356 1.254210 1.783643 1.444224 1.384955 1.429308 1.375722 1.404091 1.423499 1.269759 1.496214 1.326629 1.236046 1.160595 1.651785 1.350661 1.353180 1.273732 1.076438 1.571222 1.684602 1.655595 2.027969 1.918565 1.553264 1.423854 1.891643 1.700250 1.698852 2.095831 1.760066 1.709371 1.878248 1.768424 1.473936 1.846535 1.711114 1.743551 1.750862 1.773991 2.016197 1.682738 2.008301 2.141262 1.899397 1.995711 2.006419 1.893349 1.941239 1.665780 2.632553 1.801938 1.963495 2.521181 1.865412 1.683499 2.432206 1.982870 1.976900 2.177525 2.589794 2.583445 2.372863 2.354553 2.554359 2.632772 2.755280 2.516516 2.241323 2.519021 2.352665 2.363242 2.375546 2.519097 2.202113 2.417535 2.411620 2.362004 2.671377 2.722743 2.740732 2.918393 2.761383 2.862873 2.907297 2.913901 2.872469 2.989277 3.037268 2.953974 3.019278 2.957661 2.970941 2.600351 2.558043 2.749813 3.025411 2.748977 2.863533 2.702924 2.755748 2.817186 2.805893 2.880513 2.890590 5.154612 5.234806 57.415129 57.411114 57.408284 57.407215 57.401117 57.400256 57.400004 57.402809 57.403932 57.405332 57.403872 57.396549 57.390744 57.399423 57.386643 57.377413 105.845112 105.840432 7.613281374220D+02 PT2158.700S Sun Dec 3 03:16:28 2017 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 C C C C C C C C C C C C C C C C H H H H H H H H H H -0.137708 -0.155004 0.388174 0.365305 0.372151 -0.597928 0.247148 -0.367837 -0.433394 -0.419010 -0.406764 -0.010833 -0.502838 -0.245316 -0.239449 0.116392 -0.242738 -0.276723 0.259775 0.269539 0.243308 0.244604 0.245294 0.284933 0.234655 0.234403 0.264384 0.265476 0.00000 -9.94814 -9.94727 -9.93885 -9.93870 -9.93152 -9.93089 -9.92555 -9.92123 -9.92049 -9.91985 -9.91902 -9.91815 -9.91777 -0.97501 -0.96288 -0.81275 -0.79318 -0.76435 -0.73095 -0.71291 -0.68455 -0.66490 -0.64749 -0.59975 -0.57443 -0.56611 -0.55082 -0.53798 -0.47626 -0.47302 -0.46779 -0.45386 -0.44635 -0.42442 -0.41198 -0.41071 -0.40274 -0.39060 -0.38340 -0.38088 -0.37705 -0.36765 -0.36204 -0.36080 -0.35376 -0.34071 -0.31710 -0.31093 -0.30358 -0.27785 -0.27576 -0.26610 -0.23230 -0.22886 -0.22157 -0.20748 -0.16774 -0.09290 -0.07001 -0.05071 -0.03613 -0.02166 0.03408 0.07204 0.08677 0.09372 0.09783 0.10892 0.11310 0.12081 0.12271 0.12723 0.13500 0.13916 0.14665 0.15699 0.16721 0.17633 0.19672 0.19900 0.20530 0.20988 0.21848 0.22702 0.23546 0.24128 0.25110 0.25570 0.26916 0.27984 0.28784 0.29390 0.29725 0.30579 0.31046 0.31839 0.32307 0.32661 0.33815 0.34519 0.34737 0.35165 0.35251 0.35421 0.35945 0.36500 0.36926 0.37585 0.38287 0.38584 0.38899 0.39551 0.39987 0.40656 0.40787 0.41997 0.43113 0.44100 0.45088 0.45882 0.46808 0.47997 0.48634 0.48684 0.50114 0.51124 0.51543 0.53661 0.55247 0.55768 0.56869 0.58278 0.61127 0.62267 0.63282 0.64590 0.66363 0.68054 0.70160 0.71103 0.73681 0.73999 0.74392 0.75959 0.78395 0.80115 0.81528 0.83699 0.87133 0.88121 0.88984 0.91960 0.92385 0.94244 0.94822 0.95609 0.98506 0.99897 1.01129 1.03172 1.04992 1.05397 1.09662 1.12867 1.13401 1.16073 1.19253 1.21878 1.22246 1.27723 1.28399 1.35661 1.38584 1.43079 1.45929 1.62852 1.71287 22.22528 22.38734 22.46728 22.50665 22.51830 22.55622 22.56000 22.57161 22.62678 22.65696 22.67724 22.68423 22.71934 22.74026 22.75239 22.78292 41.51195 41.54560 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 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13258 0.85908 0.98142 0.87307 1.32843 1.07791 0.94106 0.41510 0.25194 0.32388 1.13259 0.85907 0.98252 0.87094 1.31158 1.08683 0.94240 0.41580 0.27866 0.32442 1.17434 0.81388 0.75146 0.44748 0.89480 0.83185 0.88052 -0.14751 0.11561 -0.15487 1.17435 0.81380 0.75431 0.44920 0.92261 0.81185 0.87491 -0.11586 0.08182 -0.14036 1.17437 0.81383 0.75724 0.44989 0.92571 0.80749 0.86956 -0.10653 0.06927 -0.14759 1.17436 0.81384 0.74892 0.61463 0.92219 0.79615 0.89487 0.14825 0.24741 0.22960 1.17443 0.81372 0.75644 0.50246 0.91498 0.89133 0.76689 -0.10360 -0.18406 0.20544 1.17439 0.81397 0.75326 0.57003 0.93879 0.79715 0.87290 0.09585 0.19427 0.15770 1.17437 0.81397 0.75152 0.56286 0.92775 0.80520 0.88276 0.12888 0.21708 0.16873 1.17439 0.81400 0.75380 0.55298 0.92660 0.80309 0.88044 0.09620 0.22210 0.19253 1.17438 0.81401 0.75332 0.54969 0.91306 0.80923 0.89033 0.06884 0.22969 0.20405 1.17460 0.81373 0.78858 0.41222 0.92202 0.84533 0.70908 0.06007 0.09204 0.16202 1.17440 0.81388 0.75288 0.60493 0.90613 0.92725 0.77207 0.15808 0.16622 0.21395 1.17441 0.81414 0.75464 0.53362 0.92786 0.80152 0.87539 0.04339 0.20057 0.11686 1.17442 0.81414 0.75588 0.53640 0.94366 0.79206 0.86441 0.14778 0.16303 0.04352 1.17458 0.81389 0.79100 0.35460 0.92088 0.84575 0.72352 0.01860 0.04038 0.16071 1.17446 0.81396 0.76150 0.55167 0.89991 0.92807 0.76401 0.06489 0.10300 0.20073 1.17448 0.81396 0.76398 0.56221 0.94896 0.88567 0.74922 0.15931 0.03250 0.18824 0.51532 0.23121 0.51295 0.22097 0.51489 0.24487 0.51553 0.24181 0.51526 0.24167 0.50971 0.21114 0.51551 0.25179 0.51553 0.25244 0.50799 0.22790 0.50810 0.22446 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 C C C C C C C C C C C C C C C C H H H H H H H H H H -0.184467 -0.204815 0.392424 0.373373 0.386765 -0.590225 0.261977 -0.368308 -0.433124 -0.416130 -0.406594 0.020305 -0.489785 -0.242394 -0.235311 0.156101 -0.262206 -0.278544 0.253474 0.266083 0.240243 0.242656 0.243070 0.279155 0.232701 0.232030 0.264116 0.267431 0.00000 -8.72329100e-01 1.30627847e-01 1.72624122e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2172 0.3320 0.4388 2.2845 -88.7044 -115.6276 -99.8042 10.5521 3.7398 0.9684 12.6743 -14.2489 1.5745 10.5521 3.7398 0.9684 -43.8533 -2.1135 6.1752 -30.4333 54.5170 24.1657 -20.9762 4.0905 2.1428 -37.0041 -5344.4552 -935.1790 -600.3649 257.3207 153.3456 -30.3082 -287.5678 64.1076 -217.6607 -1300.9295 -1123.6856 -243.5163 -83.3970 59.7608 -3.0091 0 -765.1335997 7.964E-9 4.909E-6 9.4230511,-10.5936809,1.1706298,7.8452112,2.780423,0.7199546 C01 [X(C16H10O2)] -0.8723291 0.1306278 0.1726241 @ -0.000005288 0.000007137 -0.000003312 0.000002917 -0.000010580 0.000003460 -0.000000266 0.000001933 -0.000005220 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AuxInfo=1/0/N:15,14,11,10,9,8,18,17,6,13,5,4,3,16,7,12,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:28O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s3s4;s3;s3;s5s8;s4;s5;s1s7;s7;s10;s11s14;s2s13;s12;s16s17;s6;s8;s9;s10;s11;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000223828 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C16H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:15,14,11,10,9,8,18,17,6,13,5,4,3,16,7,12,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:28O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s3s4;s3;s3;s5s8;s4;s5;s1s7;s7;s10;s11s14;s2s13;s12;s16s17;s6;s8;s9;s10;s11;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20704.inp" -scrdir="/scratch/" chk=000223828-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000223828 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 12 12 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 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 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| 0.000081 0.000027 0.006927 0.002033 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.959416e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1117.8274931309 200 472 200 61 61 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 0 224.1699999999999 AuxInfo=1/0/N:15,14,11,10,9,8,18,17,6,13,5,4,3,16,7,12,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:28O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s3s4;s3;s3;s5s8;s4;s5;s1s7;s7;s10;s11s14;s2s13;s12;s16s17;s6;s8;s9;s10;s11;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.457286 0.000000 2.951614 4.905639 0.000000 5.205134 6.593511 2.478658 0.000000 5.187644 7.536092 2.875260 1.449528 0.000000 4.227721 5.224927 1.408665 1.428171 2.480328 0.000000 2.444471 3.669285 1.483446 3.827924 4.358218 2.502125 0.000000 2.919359 6.115716 1.442216 2.851817 2.464877 2.451328 2.554113 0.000000 4.167880 7.292389 2.463200 2.478199 1.434446 2.827237 3.825975 1.392153 0.000000 6.532239 7.285209 3.797469 1.436193 2.486821 2.504103 5.005433 4.287771 3.787418 0.000000 6.502696 8.894737 4.307326 2.483991 1.432346 3.783168 5.790074 3.784156 2.512867 2.842395 0.000000 1.272378 4.186408 2.599077 5.023525 5.303921 3.807672 1.513308 3.106488 4.473453 6.275520 6.709763 0.000000 3.653981 2.403383 2.502641 4.390376 5.201407 2.993625 1.381593 3.745908 4.904698 5.320278 6.595928 2.482444 0.000000 7.582140 8.654867 4.939373 2.460715 2.851885 3.774844 6.258621 5.127895 4.285795 1.395995 2.455616 7.465505 6.659776 0.000000 7.569187 9.382237 5.145479 2.849718 2.458862 4.277642 6.590559 4.923660 3.783743 2.452775 1.397715 7.653280 7.211726 1.432549 0.000000 4.180233 1.277268 3.881853 5.848301 6.658318 4.436960 2.517736 5.021169 6.271915 6.722911 8.062205 2.909156 1.475916 8.084423 8.679465 0.000000 2.385476 3.633343 3.939770 6.341480 6.741255 5.023643 2.577051 4.558093 5.939148 7.508658 8.159997 1.489203 2.868480 8.768136 9.056537 2.476715 0.000000 3.630214 2.407749 4.419210 6.675824 7.294314 5.271596 2.936148 5.310387 6.670039 7.698389 8.726215 2.497994 2.537472 9.032091 9.491218 1.488737 1.364733 0.000000 4.724615 4.662168 2.173233 2.175493 3.467509 1.096992 2.712338 3.450840 3.923736 2.720926 4.656028 4.082554 2.740065 4.110706 4.907980 4.060559 5.067212 5.069383 0.000000 2.380805 6.270417 2.193271 3.943376 3.452566 3.437214 2.771115 1.091602 2.156836 5.379321 4.667005 2.817192 4.035815 6.193967 5.895305 5.100484 4.191580 5.115183 4.350418 0.000000 4.633576 8.214677 3.456150 3.469814 2.185817 3.923468 4.708890 2.157388 1.096240 4.667935 2.743684 5.141683 5.847160 4.928069 4.134460 7.157495 6.591287 7.432239 5.019962 2.482844 0.000000 6.863641 6.879205 4.138914 2.189120 3.477490 2.734438 5.107381 4.925179 4.663858 1.096592 3.938985 6.441972 5.171157 2.167648 3.450773 6.469397 7.531928 7.552536 2.491031 5.999839 5.621462 0.000000 6.815149 9.668726 4.946115 3.474536 2.185279 4.661726 6.411640 4.131453 2.744933 3.938738 1.096345 7.176971 7.327325 3.452940 2.169154 8.772513 8.650723 9.326016 5.612668 4.830881 2.518785 5.035327 0.000000 4.588178 2.613320 2.747462 4.052334 5.032026 2.767072 2.162103 4.053109 4.996925 4.776889 6.341474 3.498202 1.095773 6.114931 6.793681 2.182473 3.960480 3.504190 2.318343 4.550218 5.996820 4.517985 7.158723 0.000000 8.582239 9.297233 5.916156 3.455344 3.947030 4.665549 7.167474 6.198851 5.381024 2.164997 3.440601 8.413776 7.449115 1.095244 2.190556 8.830150 9.667278 9.849705 4.817734 7.272308 6.005707 2.501382 4.349093 6.820616 0.000000 8.562711 10.461786 6.216972 3.945102 3.452836 5.373085 7.671880 5.901866 4.675083 3.437930 2.166019 8.705056 8.301803 2.190253 1.095462 9.770834 10.123225 10.580060 5.985094 6.823693 4.843847 4.347135 2.502249 7.866897 2.511658 0.000000 2.581403 4.561420 4.786768 7.199313 7.474294 5.941069 3.541709 5.194684 6.555115 8.408804 8.864078 2.192882 3.961327 9.627400 9.830972 3.494206 1.095724 2.162866 6.051767 4.658088 7.086963 8.482729 9.269049 5.054484 10.551396 10.876064 0.000000 4.545615 2.638718 5.512974 7.742460 8.387689 6.328763 4.029637 6.391296 7.757448 8.722273 9.819234 3.511086 3.512775 10.071806 10.568279 2.209874 2.165047 1.095684 6.054073 6.144474 8.499970 8.515636 10.420113 4.378173 10.860783 11.659078 2.551520 0.000000 C16H10O2 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 0 224.1699999999999 AuxInfo=1/0/N:15,14,11,10,9,8,18,17,6,13,5,4,3,16,7,12,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:28O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s3s4;s3;s3;s5s8;s4;s5;s1s7;s7;s10;s11s14;s2s13;s12;s16s17;s6;s8;s9;s10;s11;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0269198 0.2170362 0.1845538 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= 7290 LenP2D= 24478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.42D-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= 198 198 198 198 198 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -764.884048587176 -764.956894571625 -0.072845984449 -765.020465362780 -0.063570791155 -763.547777675224 1.472687687556 -764.826198203465 -1.278420528241 -764.942612487340 -0.116414283875 -765.113041643302 -0.170429155962 -765.131500856681 -0.018459213379 -765.132801955602 -0.001301098921 -765.133518822280 -0.000716866678 -765.133554026987 -0.000035204707 -765.133559548341 -0.000005521354 -765.133588731876 -0.000029183535 -765.133588629068 0.000000102808 -765.133588758231 -0.000000129163 -765.133588882089 -0.000000123858 -765.133588961302 -0.000000079212 -765.133588965622 -0.000000004321 -765.133588965770 -0.000000000148 -765.133588965786 -0.000000000015 -765.133588965769 0.000000000017 -765.133588966 21 7.613282429479e+02 -4.016816644493e+03 1.372527319448e+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= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083723. 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= 9.75D-15 1.15D-09 XBig12= 2.01D+03 3.00D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.75D-15 1.15D-09 XBig12= 3.71D+02 2.51D+00. 84 vectors produced by pass 2 Test12= 9.75D-15 1.15D-09 XBig12= 3.29D+00 1.48D-01. 84 vectors produced by pass 3 Test12= 9.75D-15 1.15D-09 XBig12= 2.00D-03 4.81D-03. 72 vectors produced by pass 4 Test12= 9.75D-15 1.15D-09 XBig12= 4.66D-07 5.56D-05. 15 vectors produced by pass 5 Test12= 9.75D-15 1.15D-09 XBig12= 6.25D-11 7.84D-07. 2 vectors produced by pass 6 Test12= 9.75D-15 1.15D-09 XBig12= 7.44D-15 5.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 425 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.520 14.009 193.161 -7.055 4.441 79.903 750.346 134.167 592.603 -49.962 -20.116 143.887 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1725.200S Sun Dec 3 03:23:56 2017 -18.78478 -18.77658 -10.01736 -10.00767 -9.95938 -9.94813 -9.94726 -9.93885 -9.93870 -9.93152 -9.93089 -9.92555 -9.92123 -9.92049 -9.91985 -9.91902 -9.91815 -9.91777 -0.97502 -0.96288 -0.81275 -0.79317 -0.76434 -0.73095 -0.71291 -0.68455 -0.66490 -0.64749 -0.59975 -0.57443 -0.56611 -0.55081 -0.53798 -0.47626 -0.47302 -0.46779 -0.45386 -0.44634 -0.42442 -0.41198 -0.41071 -0.40274 -0.39060 -0.38340 -0.38088 -0.37705 -0.36765 -0.36204 -0.36080 -0.35376 -0.34071 -0.31710 -0.31093 -0.30358 -0.27785 -0.27576 -0.26610 -0.23230 -0.22886 -0.22157 -0.20748 -0.16773 -0.09289 -0.07001 -0.05071 -0.03613 -0.02166 0.03408 0.07204 0.08680 0.09373 0.09784 0.10893 0.11310 0.12081 0.12271 0.12722 0.13500 0.13916 0.14665 0.15699 0.16721 0.17633 0.19671 0.19899 0.20532 0.20987 0.21850 0.22704 0.23546 0.24137 0.25110 0.25570 0.26919 0.27984 0.28783 0.29390 0.29725 0.30581 0.31048 0.31839 0.32310 0.32663 0.33816 0.34520 0.34737 0.35164 0.35252 0.35421 0.35948 0.36500 0.36925 0.37585 0.38286 0.38584 0.38900 0.39551 0.39987 0.40657 0.40787 0.41996 0.43113 0.44099 0.45088 0.45881 0.46808 0.47998 0.48632 0.48685 0.50114 0.51125 0.51544 0.53655 0.55248 0.55768 0.56868 0.58279 0.61124 0.62266 0.63279 0.64589 0.66363 0.68054 0.70160 0.71104 0.73680 0.73998 0.74389 0.75959 0.78397 0.80115 0.81527 0.83699 0.87134 0.88121 0.88984 0.91960 0.92386 0.94244 0.94821 0.95609 0.98507 0.99900 1.01128 1.03169 1.04988 1.05398 1.09663 1.12867 1.13402 1.16074 1.19252 1.21878 1.22248 1.27727 1.28397 1.35661 1.38586 1.43077 1.45929 1.62852 1.71288 22.22528 22.38734 22.46728 22.50665 22.51830 22.55622 22.56000 22.57160 22.62678 22.65697 22.67724 22.68423 22.71935 22.74026 22.75239 22.78292 41.51194 41.54560 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 C C C C C C C C C C C C C C C C H H H H H H H H H H -0.184463 -0.204811 0.392313 0.373392 0.386709 -0.590225 0.262117 -0.368252 -0.433091 -0.416148 -0.406565 0.020356 -0.489879 -0.242388 -0.235308 0.156072 -0.262214 -0.278566 0.253481 0.266079 0.240241 0.242659 0.243070 0.279158 0.232693 0.232037 0.264109 0.267423 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 C C C C C C C C C C C C C C C C -0.184463 -0.204811 0.392313 0.373392 0.386709 -0.336745 0.262117 -0.102172 -0.192850 -0.173488 -0.163496 0.020356 -0.210721 -0.009695 -0.003270 0.156072 0.001894 -0.011142 0.00000 -8.72766493e-01 -2.12741436e-01 -2.78531394e-02 3.53520267e+02 1.40085751e+01 1.93161021e+02 -7.05521126e+00 4.44063306e+00 7.99026779e+01 -3.6798 -0.0004 0.0002 0.0004 1.9333 6.0308 43.9848 53.9624 68.3823 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.9659 53.9579 68.3789 104.6756 157.5653 184.3308 218.0984 235.9004 271.3530 300.1288 378.2653 401.8112 408.2969 441.9547 450.6708 478.9826 492.0095 511.9008 520.4798 582.6755 609.9213 617.2809 649.2887 667.7496 753.0588 760.3347 771.7391 779.0323 784.3350 796.0543 827.4961 846.6155 870.5298 881.5809 912.4445 922.9606 932.2430 962.5240 978.1839 995.1414 997.9950 998.3727 1023.6573 1083.6229 1129.8894 1170.1170 1175.5770 1187.9011 1221.7416 1243.6795 1270.1242 1279.8540 1282.9905 1329.3829 1352.3297 1362.1937 1405.4502 1422.0239 1437.7229 1463.1174 1506.7845 1518.2630 1552.8130 1568.4328 1576.6531 1600.6205 1630.9885 1640.2939 3123.3922 3125.4060 3128.9339 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