Gaussian 09 GINC-KIMIK2073 CBGUSER 000074477 EM64L-G09RevD.01 6-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 216.1479999999999 0 1 AuxInfo=1/0/N:17,16,11,12,10,14,8,13,7,4,5,9,15,6,3,1,2/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:27OOO1C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s1s4;s2s4;s6;s4;s1s8;s5;s7s10;s7;s9;s12;s2s3s14;s13;s13;s8;s10;s11;s12;s14;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29394.inp" -scrdir="/scratch/" chk=000074477.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 000074477 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 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 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 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 (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 1 1 2 2 3 4 4 4 5 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 16 16 16 17 17 5 9 6 15 15 5 6 8 10 7 11 12 9 18 13 11 19 20 14 21 16 17 15 22 23 24 25 26 27 1.3628 1.3587 1.4156 1.39 1.2259 1.3907 1.4048 1.4195 1.3941 1.4001 1.4006 1.4551 1.3758 1.0817 1.4142 1.4009 1.0837 1.0884 1.3349 1.0845 1.5381 1.3817 1.4733 1.0846 1.0952 1.0953 1.0952 1.0854 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 5 5 6 1 1 4 2 2 4 6 6 11 4 4 9 1 1 8 5 5 11 7 7 10 7 7 14 9 9 16 12 12 15 2 2 3 13 13 13 23 23 24 13 13 26 1 2 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 16 16 16 17 17 17 9 15 6 8 8 4 10 10 4 7 7 11 12 12 9 18 18 8 13 13 11 19 19 10 20 20 14 21 21 16 17 17 15 22 22 3 14 14 23 24 25 24 25 25 26 27 27 106.8544 122.1493 117.8526 105.8152 136.3322 110.2269 125.7118 124.0613 119.9572 119.9586 120.0842 119.95 118.6907 121.3593 106.3365 126.5582 127.1054 110.7671 121.9929 127.2399 116.6654 121.8259 121.5087 121.3864 120.2566 118.357 120.5701 118.9202 120.5097 120.3426 123.844 115.8093 121.9521 120.6293 117.4187 122.0544 116.6792 121.2663 112.3563 110.1031 110.1363 107.5876 107.5952 108.9542 121.2637 121.4886 117.2476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 5 5 15 15 6 6 6 6 8 8 5 5 8 8 5 5 6 6 1 1 4 4 2 2 4 4 6 6 12 12 6 6 11 11 4 4 18 18 1 1 8 8 5 5 19 19 7 7 21 21 9 9 9 17 17 17 9 9 16 16 12 12 22 22 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 5 5 9 9 6 6 15 15 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 15 15 15 15 4 10 8 13 4 7 3 14 1 10 1 10 2 7 2 7 9 18 9 18 11 19 11 19 11 12 11 12 10 20 10 20 14 21 14 21 1 13 1 13 16 17 16 17 7 20 7 20 15 22 15 22 23 24 25 23 24 25 26 27 26 27 2 3 2 3 0.0004 179.9921 -0.0219 -179.9913 179.96 -0.0172 179.9474 0.0562 -179.9864 0.0217 0.02 -179.9719 179.9972 -0.0256 -0.0118 179.9654 -0.0322 179.9847 179.9761 -0.007 179.9997 0.0031 -0.0097 179.9938 179.9958 -0.0228 0.0187 -179.9999 -0.0064 179.998 -179.9873 0.0172 0.0202 -179.9615 -179.9987 0.0196 0.0341 -179.9985 -179.983 -0.0155 -179.2616 -0.0289 0.7743 -179.993 0.0016 179.9973 179.9982 -0.0061 0.0213 -179.9981 -179.9973 -0.0167 179.4906 -60.6118 59.5608 0.1985 120.096 -119.7314 0.3824 -179.6449 179.6469 -0.3805 -0.0589 -179.951 179.9599 0.0678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 162 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6706 LenP2D= 22613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.38D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00262 0.01364 0.01433 0.01748 0.01792 0.01900 0.01960 0.01997 0.02023 0.02062 0.02079 0.02090 0.02096 0.02122 0.02143 0.02163 0.02172 0.02294 0.02306 0.02331 0.02368 0.05110 0.06925 0.06948 0.11149 0.15134 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16014 0.16237 0.16838 0.18719 0.22447 0.22671 0.24076 0.24583 0.24667 0.25000 0.25001 0.25016 0.25350 0.28201 0.28617 0.29709 0.34046 0.34217 0.34248 0.34536 0.35015 0.35349 0.35404 0.35450 0.35526 0.35636 0.35804 0.37138 0.38203 0.39865 0.40952 0.42113 0.43568 0.44209 0.45196 0.45321 0.46670 0.46881 0.49506 0.51195 0.52291 0.58880 0.88903 RFO step: Lambda=-1.77067620D-06. 1 2 0.00050741 0.00000052 0.00000167 0.00000163 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 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 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 2.64773 2.71610 2.63132 2.77545 2.35088 2.69064 2.67196 2.72854 2.66199 2.69535 2.70862 2.73344 2.62628 2.05390 2.76078 2.65366 2.06401 2.07025 2.60518 2.07174 2.87098 2.58197 2.75919 2.06479 2.08254 2.09030 2.09032 2.06757 2.06869 1.85633 2.12397 2.05439 1.86593 2.36287 1.91217 2.19680 2.17421 2.06428 2.12879 2.09011 2.09218 2.04561 2.14540 1.87329 2.20395 2.20595 1.91706 2.05578 2.31035 2.03132 2.11914 2.13273 2.12416 2.06779 2.09123 2.12272 2.07025 2.09021 2.01910 2.12174 2.14235 2.13642 2.12984 2.01693 2.03640 2.00886 2.23793 1.93232 1.94131 1.94138 1.88622 1.88619 1.87401 2.11988 2.11002 2.05329 -0.00007 3.14145 0.00025 -3.14150 -3.14145 0.00010 -3.14134 -0.00024 3.14155 0.00003 -0.00013 3.14154 3.14153 -0.00002 0.00005 -3.14150 0.00028 -3.14150 -3.14142 -0.00001 -3.14152 0.00005 -0.00002 3.14156 -3.14155 0.00005 -0.00001 -3.14159 0.00002 -3.14159 -3.14158 0.00000 -0.00004 3.14151 3.14156 -0.00007 -0.00033 3.14146 3.14145 0.00005 3.14157 -0.00064 -0.00023 3.14075 -0.00001 -3.14159 -3.14158 0.00003 -0.00011 3.14156 3.14152 0.00001 3.14115 -1.04452 1.04363 0.00019 2.09770 -2.09733 -0.00048 -3.14064 3.14045 0.00029 0.00024 3.14128 -3.14142 -0.00038 -0.00005 -0.00043 -0.00006 0.00033 0.00005 0.00041 0.00005 0.00008 0.00009 0.00006 0.00020 0.00006 0.00044 0.00001 -0.00017 0.00006 0.00005 0.00004 0.00028 0.00006 0.00003 -0.00001 0.00005 0.00005 0.00001 0.00005 0.00004 0.00009 0.00004 0.00013 0.00001 0.00000 -0.00007 0.00007 -0.00003 0.00007 -0.00005 -0.00008 0.00009 0.00000 0.00001 -0.00004 0.00002 -0.00013 0.00008 0.00006 0.00010 0.00006 -0.00017 -0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00001 -0.00006 0.00005 0.00003 0.00002 -0.00005 0.00000 0.00008 -0.00008 -0.00011 -0.00007 0.00018 -0.00014 0.00005 0.00003 0.00005 0.00006 -0.00004 0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00032 -0.00042 -0.00002 0.00018 -0.00021 -0.00004 0.00000 0.00013 0.00007 -0.00007 -0.00007 0.00012 0.00018 -0.00003 -0.00045 0.00005 -0.00001 0.00000 -0.00006 -0.00001 0.00018 0.00011 0.00016 0.00002 -0.00002 -0.00002 -0.00001 0.00004 -0.00003 0.00030 0.00004 0.00005 -0.00005 0.00000 -0.00006 0.00012 -0.00005 0.00003 0.00001 -0.00003 0.00005 0.00003 -0.00008 -0.00006 0.00002 0.00004 -0.00012 0.00046 -0.00033 0.00000 0.00004 -0.00003 -0.00002 0.00015 -0.00013 -0.00002 -0.00008 0.00009 0.00033 0.00026 -0.00059 0.00004 -0.00010 0.00006 0.00008 -0.00010 0.00005 -0.00021 0.00000 0.00002 0.00006 0.00007 0.00008 0.00002 0.00002 -0.00004 -0.00003 -0.00004 0.00007 0.00004 -0.00018 -0.00017 -0.00053 0.00038 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00007 0.00001 0.00005 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00007 0.00001 -0.00006 -0.00002 -0.00002 0.00006 0.00005 0.00009 0.00014 0.00002 0.00007 -0.00009 -0.00005 -0.00003 0.00002 0.00011 -0.00003 0.00007 -0.00007 0.00002 0.00002 0.00000 0.00001 0.00015 0.00012 0.00009 0.00007 -0.00016 -0.00022 -0.00011 -0.00001 -0.00008 0.00003 -0.00016 0.00026 -0.00031 0.00011 -0.00037 0.00067 -0.00034 0.00070 -0.00010 -0.00063 -0.00030 0.00120 0.00002 0.00081 0.00016 0.00010 0.00016 0.00015 0.00039 -0.00003 0.00065 0.00005 -0.00023 0.00003 0.00012 0.00008 0.00045 0.00015 0.00007 -0.00004 -0.00013 0.00011 0.00004 0.00012 0.00009 0.00018 0.00011 0.00003 -0.00004 0.00005 -0.00008 0.00003 0.00000 0.00012 -0.00012 -0.00020 0.00027 -0.00007 0.00003 -0.00019 0.00016 -0.00034 0.00022 0.00012 0.00039 0.00004 -0.00042 0.00000 0.00001 -0.00001 0.00012 -0.00004 -0.00007 0.00016 -0.00029 0.00014 0.00002 -0.00001 -0.00001 0.00010 0.00037 -0.00046 -0.00056 -0.00030 0.00086 -0.00061 0.00029 0.00011 0.00024 0.00025 -0.00026 0.00011 0.00002 -0.00013 0.00017 0.00030 -0.00063 -0.00033 -0.00003 0.00006 0.00008 -0.00005 0.00012 0.00000 0.00032 0.00019 0.00007 -0.00002 -0.00020 -0.00029 -0.00070 -0.00019 -0.00045 0.00006 -0.00013 -0.00012 0.00002 0.00003 -0.00007 -0.00002 0.00002 0.00007 -0.00001 0.00002 -0.00006 -0.00003 -0.00002 -0.00001 0.00003 0.00003 0.00082 0.00047 0.00031 -0.00004 -0.00061 0.00054 -0.00024 0.00091 -0.00001 -0.00004 -0.00003 -0.00006 0.00003 -0.00004 0.00002 -0.00005 0.00089 0.00097 0.00091 -0.00026 -0.00018 -0.00025 0.00125 -0.00212 0.00247 -0.00089 0.00001 -0.00014 0.00008 -0.00007 -0.00042 -0.00105 -0.00032 0.00138 -0.00020 0.00078 0.00016 0.00024 0.00023 0.00008 0.00032 0.00009 0.00083 0.00002 -0.00068 0.00008 0.00012 0.00008 0.00039 0.00014 0.00025 0.00007 0.00003 0.00013 0.00002 0.00010 0.00008 0.00022 0.00008 0.00033 0.00001 0.00010 -0.00014 0.00003 -0.00006 0.00024 -0.00017 -0.00017 0.00028 -0.00010 0.00009 -0.00016 0.00008 -0.00040 0.00024 0.00016 0.00026 0.00049 -0.00076 -0.00001 0.00005 -0.00004 0.00010 0.00011 -0.00021 0.00014 -0.00037 0.00023 0.00035 0.00024 -0.00059 0.00014 0.00027 -0.00041 -0.00049 -0.00041 0.00090 -0.00082 0.00029 0.00013 0.00030 0.00032 -0.00018 0.00014 0.00003 -0.00017 0.00014 0.00026 -0.00055 -0.00029 -0.00021 -0.00011 -0.00045 0.00033 0.00011 -0.00001 0.00030 0.00018 0.00009 -0.00001 -0.00017 -0.00026 -0.00063 -0.00019 -0.00040 0.00005 -0.00013 -0.00010 0.00001 0.00004 -0.00007 -0.00009 0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00007 0.00012 0.00004 0.00010 0.00073 0.00042 0.00029 -0.00002 -0.00049 0.00051 -0.00016 0.00084 0.00001 -0.00002 -0.00002 -0.00005 0.00017 0.00007 0.00011 0.00001 0.00074 0.00075 0.00080 -0.00028 -0.00026 -0.00021 0.00109 -0.00186 0.00216 -0.00079 -0.00036 0.00053 -0.00026 0.00062 2.64731 2.71505 2.63100 2.77683 2.35068 2.69142 2.67212 2.72877 2.66222 2.69543 2.70893 2.73352 2.62711 2.05392 2.76011 2.65374 2.06412 2.07033 2.60557 2.07188 2.87123 2.58204 2.75922 2.06492 2.08256 2.09041 2.09040 2.06779 2.06877 1.85667 2.12397 2.05449 1.86580 2.36290 1.91210 2.19704 2.17404 2.06411 2.12907 2.09001 2.09226 2.04545 2.14547 1.87289 2.20419 2.20611 1.91732 2.05627 2.30959 2.03131 2.11919 2.13269 2.12426 2.06790 2.09102 2.12286 2.06988 2.09044 2.01945 2.12198 2.14176 2.13656 2.13010 2.01652 2.03590 2.00845 2.23883 1.93150 1.94160 1.94151 1.88652 1.88651 1.87383 2.12001 2.11005 2.05312 0.00007 -3.14148 -0.00030 3.14139 3.14152 -0.00002 3.14139 0.00009 -3.14152 0.00002 0.00017 -3.14147 -3.14157 -0.00003 -0.00012 3.14142 -0.00035 3.14150 3.14137 0.00004 3.14153 -0.00005 -0.00001 -3.14159 3.14156 -0.00005 0.00002 -3.14158 -0.00001 -3.14159 -3.14159 0.00002 0.00002 -3.14155 -3.14158 0.00003 0.00041 -3.14131 -3.14145 0.00003 3.14108 -0.00013 -0.00039 3.14159 0.00000 3.14158 3.14158 -0.00002 0.00006 -3.14155 -3.14155 0.00002 -3.14130 -1.04377 1.04443 -0.00009 2.09743 -2.09755 0.00061 3.14068 -3.14057 -0.00050 -0.00011 -3.14137 3.14150 0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000437 0.000088 0.002162 0.000507 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.597388e-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 1 1 2 2 3 4 4 4 5 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 16 16 16 17 17 5 9 6 15 15 5 6 8 10 7 11 12 9 18 13 11 19 20 14 21 16 17 15 22 23 24 25 26 27 1.4011 1.4373 1.3924 1.4687 1.244 1.4238 1.4139 1.4439 1.4087 1.4263 1.4333 1.4465 1.3898 1.0869 1.4609 1.4043 1.0922 1.0955 1.3786 1.0963 1.5193 1.3663 1.4601 1.0926 1.102 1.1061 1.1061 1.0941 1.0947 -DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 5 6 5 5 6 1 1 4 2 2 4 6 6 11 4 4 9 1 1 8 5 5 11 7 7 10 7 7 14 9 9 16 12 12 15 2 2 3 13 13 13 23 23 24 13 13 26 1 2 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 16 16 16 17 17 17 9 15 6 8 8 4 10 10 4 7 7 11 12 12 9 18 18 8 13 13 11 19 19 10 20 20 14 21 21 16 17 17 15 22 22 3 14 14 23 24 25 24 25 25 26 27 27 106.3601 121.6943 117.7076 106.9102 135.3822 109.559 125.8676 124.5733 118.2745 121.9709 119.7546 119.8729 117.2048 122.9223 107.3315 126.277 126.3915 109.8392 117.7875 132.3733 116.3859 121.4177 122.1965 121.7057 118.4756 119.8187 121.623 118.6166 119.7604 115.6859 121.5667 122.7475 122.408 122.0307 115.5613 116.6769 115.099 128.2241 110.714 111.2291 111.2331 108.0724 108.0707 107.3728 121.46 120.895 117.6449 -DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 5 5 15 15 6 6 6 6 8 8 5 5 8 8 5 5 6 6 1 1 4 4 2 2 4 4 6 6 12 12 6 6 11 11 4 4 18 18 1 1 8 8 5 5 19 19 7 7 21 21 9 9 9 17 17 17 9 9 16 16 12 12 22 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 5 5 9 9 6 6 15 15 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 15 15 15 4 10 8 13 4 7 3 14 1 10 1 10 2 7 2 7 9 18 9 18 11 19 11 19 11 12 11 12 10 20 10 20 14 21 14 21 1 13 1 13 16 17 16 17 7 20 7 20 15 22 15 22 23 24 25 23 24 25 26 27 26 27 2 3 2 -0.004 -180.0084 0.0144 180.0052 180.0082 0.0056 180.0143 -0.0135 -180.0026 0.0017 -0.0072 -180.0029 -180.0035 -0.001 0.0028 180.0053 0.016 180.0055 180.0102 -0.0003 180.004 0.0029 -0.001 -180.0021 180.0023 0.0027 -0.0004 -179.9999 0.0012 -179.9996 -179.9994 -0.0001 -0.0024 -180.0047 -180.0019 -0.0042 -0.0189 -180.0078 -180.0084 0.0026 179.9988 -0.0367 -0.013 179.9516 -0.0005 180.0003 180.0007 0.0015 -0.0064 -180.0019 -180.0041 0.0005 -180.0253 -59.8468 59.7957 0.0106 120.1892 -120.1684 -0.0275 180.0546 -180.0655 0.0166 0.0139 -180.0177 180.0096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1479999999999 AuxInfo=1/0/N:17,16,11,12,10,14,8,13,7,4,5,9,15,6,3,1,2/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:27OOO1C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s1s4;s2s4;s6;s4;s1s8;s5;s7s10;s7;s9;s12;s2s3s14;s13;s13;s8;s10;s11;s12;s14;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.699644 0.000000 6.989566 2.289934 0.000000 2.258724 2.442019 4.731783 0.000000 1.362767 3.695668 5.952127 1.390745 0.000000 3.563149 1.415571 3.579451 1.404832 2.394434 0.000000 4.110364 2.437964 4.080512 2.430190 2.756486 1.400119 0.000000 2.250457 3.148165 5.315547 1.419514 2.241709 2.621750 3.823880 0.000000 1.358688 4.429685 6.653322 2.237545 2.185603 3.634973 4.579024 1.375831 0.000000 2.453316 4.244811 6.317409 2.459615 1.394148 2.829257 2.442953 3.591630 3.538865 0.000000 3.674935 3.718686 5.481056 2.803560 2.378920 2.424875 1.400591 4.185458 4.530688 1.400925 0.000000 5.563278 2.806036 3.561563 3.750532 4.211446 2.456388 1.455110 5.069588 5.963344 3.779357 2.490015 0.000000 2.425282 5.647374 7.780123 3.621065 3.540268 4.998243 5.991094 2.499547 1.414193 4.830957 5.912384 7.364943 0.000000 6.298731 2.437629 2.355523 4.212127 5.012364 2.807302 2.423852 5.331785 6.437613 4.866611 3.700919 1.334888 7.781096 0.000000 5.973651 1.390032 1.225907 3.727255 4.850023 2.455637 2.854658 4.537423 5.803679 5.117674 4.255172 2.456489 7.036893 1.473350 0.000000 3.824031 5.946856 7.836459 4.412160 4.730141 5.648675 6.840849 3.032738 2.561928 6.098824 7.019700 8.101160 1.538128 8.285049 7.306961 0.000000 2.903547 6.883981 9.073996 4.676664 4.233604 6.081341 6.904365 3.758774 2.466857 5.326520 6.578296 8.332435 1.381668 8.888561 8.264370 2.474945 0.000000 3.294052 3.116385 5.012408 2.239234 3.292117 3.081652 4.433723 1.081670 2.204206 4.601873 5.034476 5.501919 2.896172 5.506546 4.461285 2.849397 4.267285 0.000000 2.767305 5.328449 7.385758 3.439371 2.170562 3.912884 3.429964 4.404740 4.054746 1.083654 2.173411 4.661233 5.183129 5.832684 6.178467 6.584901 5.405469 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1.443879 2.303917 2.643939 3.872099 0.000000 1.437299 4.413545 6.625477 2.282939 2.272321 3.685902 4.659023 1.389768 0.000000 2.502063 4.274286 6.399060 2.507574 1.408667 2.882079 2.478317 3.666714 3.643836 0.000000 3.724485 3.762501 5.590958 2.841993 2.390503 2.474949 1.433338 4.248911 4.623034 1.404259 0.000000 5.616952 2.826842 3.660304 3.755058 4.229752 2.452157 1.446472 5.089012 6.019985 3.814385 2.529902 0.000000 2.481536 5.716700 7.828279 3.728969 3.642579 5.115843 6.119924 2.608176 1.460943 4.940356 6.027845 7.476790 0.000000 6.380045 2.471492 2.434602 4.236855 5.066157 2.822971 2.466568 5.355525 6.499385 4.944880 3.787225 1.378602 7.910045 0.000000 6.072674 1.468704 1.244032 3.775615 4.927644 2.498975 2.919561 4.577212 5.871803 5.213517 4.352644 2.487980 7.185382 1.460102 0.000000 3.841164 5.974697 7.823904 4.467206 4.786801 5.716629 6.923259 3.075213 2.523204 6.166979 7.093288 8.164151 1.519256 8.360390 7.406450 0.000000 2.848284 6.879742 9.066799 4.694750 4.223031 6.108689 6.926838 3.806532 2.468011 5.313108 6.572692 8.343577 1.366320 8.931567 8.339655 2.533913 0.000000 3.364766 3.067595 4.914684 2.263447 3.356538 3.095638 4.475011 1.086878 2.214751 4.677448 5.096471 5.507864 3.026136 5.506131 4.477413 2.934934 4.361622 0.000000 2.806325 5.366110 7.481603 3.491487 2.186627 3.974091 3.478564 4.482998 4.162944 1.092225 2.190743 4.716764 5.275893 5.929603 6.285982 6.641607 5.371908 5.542936 0.000000 4.650518 4.640042 6.222645 3.937170 3.394935 3.456462 2.179907 5.342675 5.659338 2.168430 1.095528 2.753312 7.033394 4.125943 4.982131 8.152565 7.478810 6.188918 2.531118 0.000000 6.271734 3.923096 4.570029 4.642444 4.871226 3.443899 2.193902 6.034801 6.850301 4.159864 2.761087 1.096316 8.310785 2.145432 3.477129 9.101527 9.076404 6.534220 4.886675 2.530184 0.000000 7.465916 3.447942 2.701296 5.328645 6.139737 3.914963 3.469369 6.422911 7.587130 5.932363 4.692194 2.166157 8.991117 1.092642 2.168523 9.399472 10.023118 6.513393 6.872393 4.854474 2.502423 0.000000 4.646473 7.074833 8.891599 5.529118 5.728631 6.805203 7.985010 4.161308 3.460249 7.072897 8.079918 9.248163 2.169563 9.462055 8.502354 1.102033 2.650786 4.026417 7.445212 9.119454 10.170761 10.501449 0.000000 4.175466 5.692743 7.413410 4.442651 4.946012 5.578980 6.843274 3.047963 2.819680 6.331866 7.142790 8.008025 2.179151 8.102223 7.078234 1.106140 3.262664 2.706157 6.895738 8.214832 8.979257 9.111407 1.787270 0.000000 4.175287 5.692021 7.412660 4.442116 4.945692 5.578409 6.842815 3.047200 2.819374 6.331633 7.142473 8.007527 2.179208 8.101619 7.077485 1.106148 3.262602 2.705056 6.895624 8.214560 8.978831 9.110805 1.787258 1.782635 0.000000 2.505067 7.021224 9.289374 4.683003 3.895501 6.066925 6.677282 4.107285 2.720024 4.762293 6.109499 8.121134 2.150420 8.862073 8.443557 3.535791 1.094112 4.867547 4.629369 6.918392 8.747751 9.951947 3.743153 4.192699 4.192218 0.000000 3.942721 7.842033 9.973043 5.733865 5.316559 7.145420 8.007141 4.737790 3.467540 6.399351 7.666931 9.416369 2.145043 9.964372 9.309221 2.770978 1.094705 5.146819 6.414003 8.566718 10.164157 11.053390 2.425525 3.539901 3.539605 1.872680 0.000000 0.9929390 0.2762479 0.2164169 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6695 LenP2D= 22500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.66D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -763.856453543023 -763.723080837641 0.133372705382 -764.011116983499 -0.288036145858 -764.046633669334 -0.035516685834 -764.141363559974 -0.094729890640 -764.154280815891 -0.012917255918 -764.155662378050 -0.001381562159 -764.155897196030 -0.000234817980 -764.155946166614 -0.000048970583 -764.155951535041 -0.000005368427 -764.155972852499 -0.000021317458 -764.155972964497 -0.000000111999 -764.155973046255 -0.000000081757 -764.155973105349 -0.000000059094 -764.155973129822 -0.000000024473 -764.155973130859 -0.000000001037 -764.155973130927 -0.000000000068 -764.155973130968 -0.000000000041 -764.155973131 18 7.615398523767e+02 -3.980426740358e+03 1.355482992022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.13546699e-01 -1.52930933e+00 5.43583251e-03 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 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 0.022443472 -0.040274430 -0.000014876 0.033829539 0.000262455 -0.000055369 -0.003190610 0.039554810 -0.000107443 -0.019518056 0.020879378 -0.000016228 -0.016338990 -0.030372273 0.000030846 -0.008186896 0.015175546 -0.000072613 -0.019650924 -0.000337198 0.000037920 -0.007775920 0.020400040 0.000065110 0.001178701 0.041263752 -0.000390858 -0.003301903 -0.007249572 0.000028692 0.014080091 -0.018944068 0.000004899 0.022129302 -0.025643399 0.000028954 0.062804703 0.008151611 0.001271022 -0.009998666 0.023452516 -0.000119167 -0.029606126 -0.032320426 0.000253558 -0.012536717 -0.010665116 -0.000614332 -0.019096989 0.000674319 -0.000327785 0.000781230 0.002887238 -0.000003008 0.003528968 -0.005006881 0.000002078 -0.004579209 -0.002539782 0.000006353 -0.002527231 -0.007726528 0.000010594 -0.004891390 0.006123183 -0.000000749 0.004080866 -0.003457012 -0.000046417 -0.004077328 0.005409457 -0.004180345 -0.004142804 0.005172085 0.004271201 -0.000290101 -0.007614332 -0.000074054 0.004852990 0.002744626 0.000012018 0.062804703 0.015375399 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -764.175623020590 -764.175742603202 -0.000119582612 -764.175720605171 0.000021998031 -764.175746031949 -0.000025426778 -764.175746654746 -0.000000622798 -764.175746936500 -0.000000281754 -764.175746955655 -0.000000019155 -764.175746956244 -0.000000000589 -764.175746956341 -0.000000000097 -764.175746956322 0.000000000019 -764.175746956 10 7.605676899447e+02 -3.952844704610e+03 1.342424471441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 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 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 -18.839788 -18.828358 -18.761936 -10.036323 -9.997641 -9.985506 -9.981267 -9.950526 -9.944068 -9.939069 -9.937858 -9.936088 -9.935570 -9.932648 -9.925610 -9.904771 -9.904713 -1.028622 -1.018030 -0.952369 -0.810187 -0.768167 -0.764093 -0.733208 -0.701668 -0.678508 -0.636958 -0.613084 -0.601820 -0.580738 -0.558871 -0.520834 -0.508508 -0.484653 -0.470136 -0.443775 -0.437082 -0.427306 -0.419861 -0.408934 -0.404425 -0.390819 -0.384837 -0.380404 -0.376916 -0.367313 -0.356464 -0.347256 -0.342846 -0.334740 -0.323932 -0.319128 -0.308981 -0.289987 -0.271780 -0.254541 -0.235912 -0.217006 -0.202243 -0.105672 -0.089073 -0.046577 -0.027819 0.026224 0.039488 0.044840 0.052821 0.079151 0.090542 0.101541 0.108359 0.115169 0.119359 0.123733 0.131381 0.134957 0.144230 0.152700 0.163209 0.165772 0.178772 0.179551 0.192050 0.193835 0.218561 0.229061 0.229270 0.235551 0.239490 0.248737 0.252711 0.266876 0.271067 0.280691 0.289793 0.293225 0.298083 0.308638 0.313865 0.315847 0.321734 0.323132 0.338516 0.343536 0.348232 0.362573 0.365213 0.368857 0.376565 0.379279 0.379496 0.397687 0.414313 0.416407 0.418379 0.419842 0.425921 0.454733 0.469684 0.472788 0.492355 0.503175 0.518599 0.521084 0.527987 0.538662 0.552009 0.567391 0.573869 0.604052 0.623751 0.643811 0.658227 0.687909 0.707277 0.720931 0.745964 0.751135 0.756945 0.775369 0.807112 0.819215 0.821829 0.839513 0.883003 0.898603 0.909485 0.933144 0.946315 0.951789 0.961828 0.977231 0.997645 1.031146 1.058295 1.068045 1.069834 1.093831 1.106031 1.137353 1.149428 1.166690 1.192993 1.202050 1.238311 1.280342 1.302957 1.349042 1.371673 1.408327 1.672155 1.733133 1.762476 22.239041 22.416563 22.428802 22.486081 22.541247 22.562441 22.572835 22.611907 22.623241 22.673266 22.698736 22.705161 22.737423 22.780357 41.505495 41.525569 41.548635 29.115707 29.114922 29.116742 15.957213 15.953649 15.953383 15.954964 15.954377 15.953120 15.951140 15.955965 15.955133 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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 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 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 H 1S|2S|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 1.13239 0.85925 0.95537 0.90296 1.07839 1.09514 1.24357 0.25488 0.28320 0.45621 1.13240 0.85924 0.95398 0.89737 1.06923 1.12610 1.22252 0.23828 0.28791 0.45460 1.13255 0.85912 0.98052 0.85308 1.25399 1.09247 1.02436 0.39427 0.23160 0.36925 1.17423 0.81388 0.75012 0.40952 0.92254 0.90454 0.82954 -0.11536 -0.12256 0.24424 1.17440 0.81382 0.77165 0.34483 0.74699 0.97190 0.83052 0.03902 -0.05912 0.19532 1.17438 0.81367 0.76515 0.40254 0.92161 0.80763 0.81752 0.01929 0.05335 0.18877 1.17425 0.81396 0.74941 0.41413 0.91210 0.90881 0.82129 -0.14559 -0.29803 0.23304 1.17427 0.81404 0.74193 0.57923 0.88345 0.95752 0.80796 0.05049 0.20461 0.25451 1.17450 0.81377 0.77520 0.39823 0.96648 0.71085 0.83794 -0.08371 -0.06310 0.22106 1.17431 0.81413 0.74556 0.55698 0.91997 0.93015 0.79094 0.06651 0.14087 0.24234 1.17437 0.81406 0.75019 0.58047 0.92337 0.92203 0.76479 0.12656 0.10268 0.25142 1.17444 0.81397 0.76043 0.53775 0.92361 0.95663 0.71397 0.03472 0.13305 0.22712 1.17441 0.81399 0.75941 0.36311 0.89570 0.91309 0.77137 -0.06947 -0.19734 0.20792 1.17434 0.81417 0.75213 0.52712 0.94658 0.89054 0.79378 0.17371 -0.01722 0.25169 1.17463 0.81392 0.80117 0.25820 0.76360 0.91858 0.76145 0.14228 0.08110 0.16855 1.17419 0.81430 0.72331 0.74007 0.93739 0.86517 0.92915 0.24242 0.14963 0.21959 1.17441 0.81415 0.75300 0.63671 0.93147 0.94542 0.73697 0.19205 0.21713 0.27528 0.50804 0.20279 0.51065 0.22888 0.51367 0.24319 0.51365 0.23999 0.50856 0.23786 0.50984 0.25745 0.50764 0.25701 0.50764 0.25703 0.51038 0.24349 0.51253 0.26729 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 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 -0.261364 -0.241628 -0.191197 0.189314 0.170679 0.036083 0.416631 -0.468020 0.248766 -0.381766 -0.409928 -0.275693 0.367803 -0.306838 0.116540 -0.795229 -0.676595 0.289166 0.260468 0.243147 0.246366 0.253582 0.232711 0.235356 0.235338 0.246126 0.220182 0.00000 7.11878205e-01 -1.50558845e+00 -9.62063802e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8094 -3.8268 -0.0024 4.2330 -88.5138 -97.5666 -101.8323 22.0218 0.0391 0.0022 7.4571 -1.5957 -5.8614 22.0218 0.0391 0.0022 7.4470 -60.2471 -0.4622 35.6115 -43.0638 -0.1277 -13.1661 4.6513 -0.2192 0.0667 -4423.8847 -1377.7836 -113.5319 234.5210 0.2480 98.7842 -0.7184 -0.6920 -0.7594 -1117.9754 -896.4171 -264.0497 -0.2927 0.0838 -31.8887 0 -764.175747 9.403E-9 1.728E-4 5.5441891,-1.1863701,-4.3578189,16.3726479,0.0290382,0.0016278 C01[X(C14H10O3)] 0.7118782 -1.5055884 -0.0009621 @ -0.000015743 0.000510176 -0.000014123 0.000411961 -0.000049571 0.000012413 0.000094381 0.000089502 0.000024422 -0.000200857 0.000331240 0.000020779 0.000352286 -0.000371443 -0.000008119 -0.000146288 0.000055753 0.000010897 -0.000045922 0.000029142 -0.000000265 -0.000253487 0.000429790 -0.000030855 0.000429068 -0.000836301 0.000009086 -0.000038559 -0.000042014 0.000000320 0.000059751 -0.000099944 0.000001554 0.000075302 -0.000099753 -0.000002335 -0.000161437 -0.000017385 0.000047928 -0.000021266 0.000051725 0.000022723 -0.000501002 0.000033304 -0.000062177 0.000024868 0.000046727 -0.000023325 -0.000044392 0.000110313 0.000073091 0.000007951 0.000014988 -0.000004857 0.000022533 -0.000048833 0.000000179 -0.000008508 -0.000037012 -0.000000643 0.000011273 -0.000085088 -0.000001818 -0.000045177 0.000079826 0.000000514 0.000033843 -0.000087039 -0.000002227 -0.000046345 0.000048621 -0.000015971 -0.000046524 0.000033290 0.000012917 0.000008345 -0.000091323 -0.000038782 0.000043945 0.000001309 -0.000031326 216.1479999999999 AuxInfo=1/0/N:17,16,11,12,10,14,8,13,7,4,5,9,15,6,3,1,2/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:27OOO1C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s1s4;s2s4;s6;s4;s1s8;s5;s7s10;s7;s9;s12;s2s3s14;s13;s13;s8;s10;s11;s12;s14;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000074477 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:17,16,11,12,10,14,8,13,7,4,5,9,15,6,3,1,2/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:27OOO1C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s1s4;s2s4;s6;s4;s1s8;s5;s7s10;s7;s9;s12;s2s3s14;s13;s13;s8;s10;s11;s12;s14;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29896.inp" -scrdir="/scratch/" chk=000074477-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 000074477 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 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 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 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 (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| 0.000806 0.000174 0.004148 0.001109 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.571782e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1085.6768268790 190 448 190 59 59 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 27 27 27 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 0 216.1479999999999 AuxInfo=1/0/N:17,16,11,12,10,14,8,13,7,4,5,9,15,6,3,1,2/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:27OOO1C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s1s4;s2s4;s6;s4;s1s8;s5;s7s10;s7;s9;s12;s2s3s14;s13;s13;s8;s10;s11;s12;s14;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.715013 0.000000 7.024698 2.311992 0.000000 2.307842 2.409013 4.720569 0.000000 1.401118 3.696986 5.986824 1.423824 0.000000 3.622109 1.392434 3.589468 1.413941 2.428707 0.000000 4.174520 2.465044 4.159131 2.456698 2.783913 1.426318 0.000000 2.313681 3.108545 5.260309 1.443879 2.303917 2.643940 3.872099 0.000000 1.437299 4.413545 6.625477 2.282939 2.272321 3.685902 4.659023 1.389768 0.000000 2.502063 4.274285 6.399060 2.507574 1.408667 2.882079 2.478316 3.666715 3.643836 0.000000 3.724484 3.762500 5.590958 2.841993 2.390502 2.474949 1.433337 4.248910 4.623034 1.404258 0.000000 5.616951 2.826842 3.660305 3.755058 4.229751 2.452157 1.446472 5.089012 6.019985 3.814384 2.529902 0.000000 2.481536 5.716700 7.828279 3.728969 3.642580 5.115843 6.119924 2.608176 1.460943 4.940357 6.027844 7.476790 0.000000 6.380045 2.471492 2.434602 4.236855 5.066156 2.822971 2.466568 5.355525 6.499385 4.944880 3.787224 1.378602 7.910045 0.000000 6.072673 1.468704 1.244033 3.775615 4.927643 2.498975 2.919561 4.577212 5.871803 5.213517 4.352644 2.487980 7.185382 1.460102 0.000000 3.841164 5.974697 7.823905 4.467206 4.786801 5.716629 6.923260 3.075212 2.523204 6.166979 7.093287 8.164151 1.519256 8.360390 7.406450 0.000000 2.848284 6.879741 9.066799 4.694749 4.223032 6.108689 6.926838 3.806532 2.468011 5.313108 6.572692 8.343577 1.366320 8.931567 8.339654 2.533912 0.000000 3.364766 3.067595 4.914684 2.263447 3.356538 3.095638 4.475011 1.086877 2.214751 4.677448 5.096471 5.507863 3.026135 5.506131 4.477413 2.934934 4.361622 0.000000 2.806325 5.366110 7.481604 3.491487 2.186627 3.974091 3.478564 4.482998 4.162945 1.092225 2.190743 4.716764 5.275893 5.929603 6.285982 6.641608 5.371908 5.542936 0.000000 4.650517 4.640042 6.222645 3.937170 3.394934 3.456461 2.179906 5.342675 5.659338 2.168430 1.095528 2.753311 7.033394 4.125942 4.982131 8.152565 7.478810 6.188917 2.531118 0.000000 6.271734 3.923095 4.570028 4.642444 4.871225 3.443899 2.193902 6.034801 6.850301 4.159864 2.761087 1.096316 8.310785 2.145431 3.477129 9.101527 9.076404 6.534220 4.886675 2.530184 0.000000 7.465915 3.447941 2.701295 5.328645 6.139736 3.914962 3.469369 6.422911 7.587130 5.932362 4.692194 2.166157 8.991117 1.092642 2.168523 9.399472 10.023118 6.513392 6.872393 4.854474 2.502423 0.000000 4.646473 7.074833 8.891599 5.529117 5.728631 6.805203 7.985009 4.161307 3.460249 7.072897 8.079918 9.248162 2.169563 9.462054 8.502354 1.102032 2.650786 4.026416 7.445212 9.119453 10.170761 10.501449 0.000000 4.175466 5.692742 7.413410 4.442650 4.946012 5.578980 6.843273 3.047963 2.819679 6.331866 7.142789 8.008024 2.179151 8.102222 7.078234 1.106140 3.262664 2.706157 6.895738 8.214831 8.979257 9.111406 1.787270 0.000000 4.175287 5.692021 7.412660 4.442115 4.945692 5.578409 6.842815 3.047199 2.819374 6.331633 7.142473 8.007527 2.179208 8.101619 7.077485 1.106148 3.262601 2.705056 6.895624 8.214560 8.978831 9.110805 1.787258 1.782635 0.000000 2.505067 7.021224 9.289374 4.683003 3.895501 6.066924 6.677281 4.107284 2.720024 4.762293 6.109498 8.121133 2.150420 8.862072 8.443557 3.535792 1.094113 4.867547 4.629368 6.918391 8.747750 9.951947 3.743153 4.192699 4.192218 0.000000 3.942721 7.842033 9.973043 5.733865 5.316559 7.145420 8.007140 4.737790 3.467540 6.399351 7.666930 9.416369 2.145043 9.964372 9.309221 2.770978 1.094704 5.146818 6.414003 8.566718 10.164156 11.053389 2.425525 3.539902 3.539605 1.872680 0.000000 C14H10O3 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 0 216.1479999999999 AuxInfo=1/0/N:17,16,11,12,10,14,8,13,7,4,5,9,15,6,3,1,2/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:27OOO1C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s1s4;s2s4;s6;s4;s1s8;s5;s7s10;s7;s9;s12;s2s3s14;s13;s13;s8;s10;s11;s12;s14;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9929391 0.2762479 0.2164169 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= 7503 NPrTT= 39168 LenC2= 6695 LenP2D= 22500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.66D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -763.891940139396 -763.957389754027 -0.065449614631 -763.952867372902 0.004522381125 -763.723494027420 0.229373345482 -764.162198560809 -0.438704533389 -764.167289567668 -0.005091006859 -764.175125925849 -0.007836358181 -764.175646263679 -0.000520337830 -764.175670630312 -0.000024366633 -764.175689081875 -0.000018451563 -764.175745292337 -0.000056210462 -764.175744417681 0.000000874656 -764.175745621317 -0.000001203636 -764.175745618626 0.000000002690 -764.175745687980 -0.000000069354 -764.175745694459 -0.000000006478 -764.175745694595 -0.000000000136 -764.175745694607 -0.000000000012 -764.175745694616 -0.000000000009 -764.175745695 19 7.605677466042e+02 -3.952844936022e+03 1.342424616845e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 402653184 MDV= 237894104 LenX= 237894104 LenY= 237857563 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121594. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.20D-15 1.19D-09 XBig12= 1.06D+03 2.38D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.20D-15 1.19D-09 XBig12= 2.07D+02 2.69D+00. 81 vectors produced by pass 2 Test12= 9.20D-15 1.19D-09 XBig12= 1.37D+00 1.21D-01. 81 vectors produced by pass 3 Test12= 9.20D-15 1.19D-09 XBig12= 7.85D-04 4.07D-03. 66 vectors produced by pass 4 Test12= 9.20D-15 1.19D-09 XBig12= 1.56D-07 3.85D-05. 17 vectors produced by pass 5 Test12= 9.20D-15 1.19D-09 XBig12= 1.38D-11 4.48D-07. 2 vectors produced by pass 6 Test12= 9.20D-15 1.19D-09 XBig12= 2.66D-15 5.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 409 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.306 16.872 181.972 -0.005 -0.001 66.708 618.453 102.526 429.880 -0.006 0.000 100.938 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1395.500S Tue Jun 6 16:15:44 2017 -18.83978 -18.82836 -18.76194 -10.03632 -9.99764 -9.98550 -9.98126 -9.95053 -9.94407 -9.93907 -9.93785 -9.93609 -9.93557 -9.93265 -9.92561 -9.90477 -9.90471 -1.02862 -1.01803 -0.95237 -0.81019 -0.76817 -0.76409 -0.73321 -0.70167 -0.67851 -0.63696 -0.61308 -0.60182 -0.58074 -0.55887 -0.52083 -0.50851 -0.48465 -0.47013 -0.44377 -0.43708 -0.42730 -0.41986 -0.40893 -0.40442 -0.39082 -0.38484 -0.38040 -0.37692 -0.36731 -0.35646 -0.34725 -0.34285 -0.33474 -0.32393 -0.31913 -0.30898 -0.28999 -0.27178 -0.25454 -0.23591 -0.21701 -0.20224 -0.10567 -0.08907 -0.04658 -0.02782 0.02622 0.03949 0.04484 0.05282 0.07915 0.09054 0.10154 0.10836 0.11517 0.11936 0.12373 0.13138 0.13496 0.14423 0.15270 0.16321 0.16577 0.17877 0.17955 0.19205 0.19384 0.21856 0.22906 0.22927 0.23555 0.23949 0.24874 0.25271 0.26688 0.27107 0.28069 0.28979 0.29323 0.29809 0.30864 0.31387 0.31585 0.32174 0.32313 0.33851 0.34354 0.34823 0.36258 0.36521 0.36886 0.37657 0.37928 0.37950 0.39769 0.41432 0.41641 0.41839 0.41986 0.42592 0.45473 0.46969 0.47279 0.49236 0.50318 0.51861 0.52109 0.52799 0.53867 0.55201 0.56739 0.57387 0.60406 0.62376 0.64381 0.65823 0.68792 0.70728 0.72094 0.74596 0.75113 0.75695 0.77537 0.80712 0.81921 0.82183 0.83952 0.88300 0.89861 0.90948 0.93314 0.94632 0.95179 0.96182 0.97723 0.99765 1.03114 1.05829 1.06805 1.06984 1.09383 1.10603 1.13735 1.14943 1.16670 1.19299 1.20206 1.23831 1.28034 1.30296 1.34905 1.37167 1.40833 1.67215 1.73313 1.76248 22.23904 22.41656 22.42880 22.48608 22.54125 22.56244 22.57284 22.61191 22.62324 22.67327 22.69874 22.70516 22.73743 22.78036 41.50550 41.52557 41.54864 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 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 -0.261371 -0.241625 -0.191197 0.189360 0.170624 0.036076 0.416638 -0.468035 0.248835 -0.381732 -0.409953 -0.275679 0.367807 -0.306861 0.116538 -0.795260 -0.676612 0.289161 0.260466 0.243147 0.246366 0.253588 0.232712 0.235361 0.235344 0.246122 0.220180 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 O O O C C C C C C C C C C C C C C -0.261371 -0.241625 -0.191197 0.189360 0.170624 0.036076 0.416638 -0.178874 0.248835 -0.121266 -0.166806 -0.029313 0.367807 -0.053273 0.116538 -0.091844 -0.210310 0.00000 6.84609132e-01 1.51817752e+00 -5.68234350e-04 3.04306209e+02 1.68717408e+01 1.81972125e+02 -5.14028372e-03 -7.87206711e-04 6.67081129e+01 -7.0456 -6.7606 -2.3864 -0.0004 0.0004 0.0008 58.0593 68.7466 97.3942 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 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 58.0466 68.7452 97.3941 102.7101 144.4797 161.5586 206.2612 208.7343 289.6352 292.7683 295.1966 367.0850 413.8871 418.2104 441.7339 475.2446 487.2878 532.0154 548.1987 572.3963 608.3551 617.6656 620.9951 689.5114 690.9936 714.2808 738.9853 757.5249 769.8563 796.0460 828.0804 846.3811 853.8836 880.6866 933.5637 941.4502 951.5217 980.0999 990.5409 999.4448 1032.3553 1053.9302 1066.4498 1093.3996 1153.3826 1160.8409 1218.9936 1231.6388 1251.1651 1293.1533 1324.5502 1389.0708 1395.4822 1410.0899 1417.7949 1448.2030 1465.3643 1474.9067 1483.3170 1554.6163 1566.8251 1613.9888 1618.6593 1645.8564 1693.5177 2980.2782 3058.8483 3100.7438 3112.2657 3136.7246 3145.4866 3184.9134 3188.6803 3222.6138 3243.9472 3.2742 4.4939 6.6231 4.5422 2.9459 1.2519 5.0947 6.4414 5.8862 3.7371 4.6345 6.1279 6.5697 3.6874 4.2949 3.7870 5.3020 4.9373 3.4829 4.0588 7.1828 2.0763 3.6149 6.9386 3.7923 7.8635 1.5420 7.1878 5.0829 1.4601 6.2238 1.5431 1.5521 6.9144 2.3625 1.3326 1.3318 4.4830 1.3336 1.3559 3.4325 1.4964 2.4845 2.9765 1.3919 1.7149 1.6841 1.5984 3.4629 4.0578 4.7226 2.2250 1.2107 3.4354 1.3456 4.5175 1.0447 1.2007 3.6305 5.7674 7.1694 7.9235 8.3169 5.5543 10.9209 1.0374 1.0979 1.0985 1.0614 1.0906 1.0898 1.0961 1.0954 1.1154 1.0982 0.0065 0.0125 0.0370 0.0282 0.0362 0.0193 0.1277 0.1654 0.2909 0.1887 0.2379 0.4865 0.6631 0.3800 0.4938 0.5039 0.7418 0.8234 0.6167 0.7835 1.5662 0.4667 0.8213 1.9436 1.0668 2.3638 0.4961 2.4302 1.7749 0.5452 2.5145 0.6513 0.6667 3.1597 1.2132 0.6959 0.7104 2.5372 0.7709 0.7980 2.1554 0.9793 1.6648 2.0966 1.0909 1.3616 1.4745 1.4286 3.1939 3.9980 4.8817 2.5294 1.3891 4.0246 1.5937 5.5823 1.3217 1.5389 4.7063 8.2125 10.3698 12.1610 12.8387 8.8646 18.4538 5.4289 6.0523 6.2226 6.0573 6.3221 6.3529 6.5511 6.5621 6.8246 6.8092 0.4439 5.3538 1.0708 2.1238 0.3913 0.7358 0.0331 0.5621 4.4312 1.8705 2.1513 1.0598 1.9222 1.5997 4.2821 3.3878 0.2049 35.8166 0.5204 0.3460 2.1767 0.1248 5.0921 12.3763 4.5663 7.4845 2.4580 57.4222 21.8228 9.8077 0.0559 34.9612 78.5571 10.4946 3.2307 0.3292 72.3360 103.1722 0.2325 3.6613 0.3109 4.3429 96.7409 36.6790 14.2764 28.3296 2.5263 1.3497 10.1043 70.6550 16.0533 27.7628 19.8078 14.7272 2.6398 0.5152 16.9757 33.1398 6.4811 50.3803 4.0937 6.7730 220.2775 1.6378 532.7256 18.8560 18.6758 23.2542 2.3447 11.4535 5.8725 3.3335 2.9575 11.2096 6.6018 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 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 -0.23 0.00 0.00 0.32 0.00 0.00 -0.08 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.03 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