Gaussian 09 GINC-KIMIK2022 CBGUSER 000037142 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.12491919999985 0 1 AuxInfo=1/0/N:17,18,15,16,11,20,19,10,12,9,13,14,1,2,3,4,5,6,8,7/E:(1,2)(3,4)(11,12)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,19.1,20.1/rA:25FFFFFFO1N1C3C3C3C3CCC3C3C3C3C3C2HHHHH/rB:;;;;;;;;;s9;s7s10s11;s1s2s3s9;s4s5s6s9;s10;s10;s15;s16;s17s18;s8s19;s11;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31734.inp" -scrdir="/scratch/" chk=000037142.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037142 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 19 19 19 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 1 1 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 15 15 16 16 17 17 18 18 19 13 13 13 14 14 14 12 20 11 13 14 12 15 16 12 21 17 22 18 23 19 24 19 25 20 1.3585 1.3583 1.3582 1.3582 1.3597 1.3574 1.2251 1.1621 1.346 1.5029 1.5007 1.4842 1.3801 1.38 1.4914 1.0876 1.3949 1.0856 1.3949 1.086 1.3948 1.0875 1.395 1.0874 1.4288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 13 12 12 15 9 9 12 7 7 10 1 1 1 2 2 3 4 4 4 5 5 6 10 10 17 10 10 18 15 15 19 16 16 19 17 17 18 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 14 14 15 16 16 12 21 21 10 11 11 2 3 9 3 9 9 5 6 9 6 9 9 17 22 22 18 23 23 19 24 24 19 25 25 18 20 20 120.2002 124.8493 114.9415 118.932 118.9181 122.15 124.9495 118.7372 116.3109 119.6911 122.8794 117.3702 106.4072 106.8086 111.4927 106.4677 113.6515 111.5853 105.9201 107.2006 112.6561 106.3852 112.5448 111.6956 118.9299 122.9092 118.1443 118.9304 121.9466 119.1225 119.9937 119.1679 120.8378 119.9942 119.1498 120.8559 120.002 119.9912 120.0067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 8 8 20 20 19 19 24 24 -1 -2 180.0046 estimate D2E/DX2|estimate D2E/DX2 179.9934 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 13 13 14 14 11 11 11 14 14 14 11 11 11 13 13 13 15 15 16 16 12 12 16 16 12 12 15 15 9 9 21 21 10 10 22 22 10 10 23 23 15 15 24 24 16 16 25 25 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 12 21 12 21 1 2 3 1 2 3 4 5 6 4 5 6 7 11 7 11 17 22 17 22 18 23 18 23 7 10 7 10 19 24 19 24 19 25 19 25 18 20 18 20 17 20 17 20 179.9945 0.5883 1.1443 -178.2618 -178.9587 60.7855 -59.6175 0.0006 -120.2551 119.3418 178.9065 -61.4167 58.1796 0.0025 119.6793 -120.7244 -152.7177 30.0017 27.2145 -150.0661 179.9314 1.4464 0.0015 -178.4835 -179.9242 0.365 0.0057 -179.7051 31.14 -151.673 -149.4409 27.7461 -0.0063 -179.7099 178.5512 -1.1523 -0.008 -179.9123 179.7111 -0.1932 0.004 179.8948 179.7025 -0.4067 0.0033 -179.8875 179.9059 0.0151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 150 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 25 25 25 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= 8515 NPrTT= 45585 LenC2= 7101 LenP2D= 23457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.88D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00292 0.00548 0.00881 0.01549 0.01947 0.02134 0.02143 0.02155 0.02158 0.02175 0.02203 0.02251 0.02260 0.02308 0.03175 0.04056 0.05833 0.07516 0.10524 0.10686 0.11298 0.11907 0.15472 0.15950 0.15996 0.16003 0.16019 0.19188 0.21770 0.22106 0.23046 0.23658 0.24020 0.24293 0.24863 0.24926 0.25173 0.25524 0.25775 0.26138 0.26769 0.29237 0.32020 0.33093 0.33912 0.35055 0.35105 0.35111 0.35263 0.35326 0.40297 0.41151 0.42372 0.42565 0.43439 0.45593 0.46481 0.47624 0.49201 0.49394 0.50766 0.52836 0.53095 0.53413 0.58946 0.68172 0.89807 1.23832 RFO step: Lambda=-8.53563068D-08. 1 2 3 0.00176612 0.00000174 0.00000000 0.00000152 0.00000004 0.00000004 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 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 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 2.65898 2.67029 2.67827 2.66760 2.66564 2.67268 2.38811 2.25951 2.56142 2.86297 2.85955 2.81246 2.68405 2.68699 2.86960 2.07729 2.65736 2.07046 2.65160 2.06871 2.68870 2.06710 2.69337 2.06725 2.72113 2.09911 2.15752 2.02654 2.12311 2.06962 2.09045 2.23222 2.05084 1.99378 2.15439 2.04193 2.08330 1.87145 1.86454 1.96395 1.85321 1.94964 1.95455 1.86542 1.86468 1.95316 1.86162 1.96221 1.95056 2.09927 2.10013 2.08376 2.09967 2.07054 2.11297 2.09046 2.10542 2.08730 2.09091 2.10603 2.08624 2.09561 2.09266 2.09492 3.14194 3.13997 -3.03762 -0.02469 0.09817 3.11110 2.39271 0.28653 -1.78972 -0.74350 -2.84968 1.35726 2.44387 -1.73964 0.35329 -0.70331 1.39637 -2.79389 -3.13151 0.10357 0.01082 -3.03728 -3.13771 0.01130 0.00314 -3.13104 3.13921 -0.00490 -0.00165 3.13742 1.48075 -1.74838 -1.53571 1.51835 -0.00191 -3.13919 3.13234 -0.00494 -0.00103 3.13986 -3.14004 0.00085 -0.00079 3.14082 3.13653 -0.00505 0.00226 -3.13934 -3.13864 0.00294 0.00003 -0.00001 0.00000 0.00004 -0.00008 0.00003 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00011 -0.00009 -0.00001 0.00000 0.00001 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00006 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00008 0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00014 -0.00002 0.00006 0.00016 -0.00011 0.00008 -0.00010 0.00001 0.00012 0.00005 0.00001 0.00015 -0.00005 0.00009 0.00010 0.00000 0.00007 0.00000 0.00002 0.00001 0.00002 0.00001 0.00004 0.00001 0.00001 -0.00019 0.00019 0.00000 0.00008 -0.00010 0.00002 0.00011 -0.00008 -0.00003 0.00005 0.00001 -0.00006 0.00003 -0.00003 -0.00003 0.00002 0.00007 -0.00006 0.00010 0.00004 -0.00020 0.00000 0.00001 0.00006 -0.00004 0.00012 -0.00008 0.00000 -0.00003 0.00003 0.00005 -0.00004 -0.00002 -0.00001 -0.00002 0.00003 -0.00003 -0.00004 0.00007 -0.00001 0.00007 -0.00040 -0.00044 0.00014 0.00010 0.00186 0.00178 0.00175 0.00135 0.00127 0.00125 -0.00076 -0.00076 -0.00071 -0.00023 -0.00023 -0.00019 -0.00009 -0.00002 0.00002 0.00010 -0.00004 -0.00020 -0.00016 -0.00032 0.00001 -0.00002 0.00013 0.00010 0.00102 0.00095 0.00106 0.00100 0.00006 0.00007 0.00022 0.00023 0.00000 0.00005 0.00003 0.00008 0.00006 0.00006 0.00006 0.00006 -0.00009 -0.00009 -0.00014 -0.00014 -0.00002 -0.00005 0.00001 0.00006 -0.00009 -0.00003 0.00001 0.00000 -0.00007 0.00000 -0.00005 -0.00007 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00013 -0.00013 -0.00004 0.00003 0.00001 0.00009 -0.00004 -0.00008 0.00000 -0.00005 0.00005 0.00002 0.00003 -0.00004 0.00001 0.00000 -0.00002 -0.00001 -0.00006 -0.00011 0.00004 0.00016 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00006 0.00008 -0.00008 -0.00031 -0.00006 -0.00029 0.00030 0.00030 0.00030 0.00028 0.00028 0.00028 -0.00083 -0.00081 -0.00066 -0.00081 -0.00079 -0.00064 -0.00060 -0.00052 -0.00056 -0.00048 0.00014 0.00016 0.00010 0.00012 -0.00009 -0.00006 -0.00005 -0.00002 0.00087 0.00080 0.00109 0.00102 -0.00008 -0.00008 -0.00010 -0.00010 -0.00001 -0.00003 -0.00005 -0.00007 0.00002 -0.00001 0.00002 -0.00002 0.00003 0.00006 0.00005 0.00008 0.00012 -0.00007 0.00006 0.00022 -0.00020 0.00004 -0.00009 0.00001 0.00005 0.00005 -0.00004 0.00009 -0.00006 0.00007 0.00012 0.00001 0.00007 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00001 0.00000 -0.00019 0.00033 -0.00013 0.00004 -0.00006 0.00003 0.00020 -0.00012 -0.00010 0.00004 -0.00004 -0.00001 0.00006 0.00000 -0.00007 0.00003 0.00007 -0.00009 0.00009 -0.00001 -0.00031 0.00005 0.00017 0.00002 -0.00003 0.00012 -0.00008 -0.00001 -0.00001 0.00002 0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00004 0.00005 0.00005 0.00015 -0.00048 -0.00075 0.00008 -0.00019 0.00216 0.00208 0.00205 0.00163 0.00155 0.00153 -0.00159 -0.00157 -0.00137 -0.00104 -0.00102 -0.00083 -0.00070 -0.00054 -0.00054 -0.00038 0.00010 -0.00004 -0.00006 -0.00020 -0.00008 -0.00007 0.00008 0.00008 0.00189 0.00175 0.00215 0.00201 -0.00002 -0.00001 0.00012 0.00013 -0.00002 0.00001 -0.00002 0.00001 0.00008 0.00005 0.00007 0.00004 -0.00006 -0.00003 -0.00009 -0.00006 2.65910 2.67022 2.67833 2.66783 2.66543 2.67272 2.38802 2.25952 2.56147 2.86303 2.85951 2.81254 2.68399 2.68706 2.86972 2.07729 2.65743 2.07045 2.65160 2.06872 2.68869 2.06711 2.69341 2.06725 2.72113 2.09891 2.15785 2.02641 2.12315 2.06955 2.09048 2.23242 2.05072 1.99367 2.15444 2.04189 2.08329 1.87151 1.86455 1.96388 1.85324 1.94971 1.95446 1.86552 1.86467 1.95286 1.86167 1.96238 1.95058 2.09924 2.10024 2.08368 2.09966 2.07053 2.11299 2.09049 2.10538 2.08731 2.09090 2.10602 2.08626 2.09559 2.09262 2.09498 3.14200 3.14012 -3.03810 -0.02545 0.09825 3.11091 2.39487 0.28860 -1.78766 -0.74187 -2.84813 1.35879 2.44228 -1.74120 0.35191 -0.70435 1.39535 -2.79472 -3.13221 0.10303 0.01029 -3.03767 -3.13760 0.01126 0.00308 -3.13124 3.13913 -0.00497 -0.00158 3.13750 1.48264 -1.74663 -1.53356 1.52036 -0.00193 -3.13920 3.13247 -0.00480 -0.00104 3.13987 -3.14006 0.00086 -0.00071 3.14086 3.13660 -0.00501 0.00220 -3.13937 -3.13873 0.00288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000022 0.006912 0.001766 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.126472e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 15 15 16 16 17 17 18 18 19 13 13 13 14 14 14 12 20 11 13 14 12 15 16 12 21 17 22 18 23 19 24 19 25 20 1.4071 1.4131 1.4173 1.4116 1.4106 1.4143 1.2637 1.1957 1.3554 1.515 1.5132 1.4883 1.4203 1.4219 1.5185 1.0993 1.4062 1.0956 1.4032 1.0947 1.4228 1.0939 1.4253 1.0939 1.44 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 13 12 12 15 9 9 12 7 7 10 1 1 1 2 2 3 4 4 4 5 5 6 10 10 17 10 10 18 15 15 19 16 16 19 17 17 18 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 14 14 15 16 16 12 21 21 10 11 11 2 3 9 3 9 9 5 6 9 6 9 9 17 22 22 18 23 23 19 24 24 19 25 25 18 20 20 120.2699 123.617 116.1124 121.6454 118.5804 119.7742 127.8965 117.5045 114.2349 123.4376 116.9939 119.3642 107.2264 106.8305 112.5258 106.181 111.7061 111.9874 106.881 106.8385 111.9081 106.6629 112.4262 111.759 120.2794 120.3285 119.3908 120.302 118.6334 121.0644 119.7746 120.6317 119.5932 119.8002 120.6669 119.5329 120.0694 119.9004 120.0302 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 8 20 19 24 -1 180.0201 -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 13 13 14 14 11 11 11 14 14 14 11 11 11 13 13 13 15 15 16 16 12 12 16 16 12 12 15 15 9 9 21 21 10 10 22 22 10 10 23 23 15 15 24 24 16 16 25 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 12 21 12 21 1 2 3 1 2 3 4 5 6 4 5 6 7 11 7 11 17 22 17 22 18 23 18 23 7 10 7 10 19 24 19 24 19 25 19 25 18 20 18 20 17 20 17 -174.0429 -1.4148 5.6246 178.2526 137.0921 16.4167 -102.5431 -42.5995 -163.2749 77.7653 140.0233 -99.6739 20.2418 -40.2965 80.0062 -160.078 -179.4223 5.934 0.6202 -174.0235 -179.7773 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2.424158 2.430675 2.424217 3.278610 8.599555 0.000000 6.004191 5.250027 5.390286 4.927418 4.868830 3.152675 2.425854 5.464568 3.578895 0.000000 3.575112 2.747492 3.348523 3.611241 3.364343 2.826627 2.375924 7.833901 1.355443 2.595643 0.000000 4.893456 4.229182 4.755838 4.360359 3.811214 2.728843 1.263733 6.952437 2.582963 1.488288 1.518529 0.000000 1.407074 1.413058 1.417277 2.859106 3.213023 3.774834 4.594553 9.726252 1.515021 4.915058 2.490536 3.947254 0.000000 2.886940 3.781050 3.188985 1.411634 1.410593 1.414320 3.648246 8.682457 1.513208 3.946386 2.529450 3.128886 2.569656 0.000000 6.090497 5.250482 4.956622 4.802286 5.372015 3.489127 3.702464 4.907925 3.746823 1.420340 2.983176 2.539783 4.862585 4.173787 0.000000 7.282054 6.576104 6.798769 6.077453 5.796078 4.040719 2.871455 4.908149 4.876497 1.421894 3.883798 2.502303 6.269457 5.056516 2.458642 0.000000 7.406019 6.557790 6.086018 5.860328 6.611474 4.549301 4.875614 3.565200 5.105383 2.451317 4.388163 3.824472 6.168863 5.394948 1.406216 2.835537 0.000000 8.414035 7.662024 7.664275 6.944762 6.958538 4.983549 4.273951 3.568876 5.984239 2.450304 5.043780 3.797164 7.330616 6.103095 2.835269 1.403164 2.467363 0.000000 8.472907 7.658237 7.361254 6.854238 7.318595 5.201790 5.107229 2.635638 6.083120 2.828934 5.250413 4.316868 7.291864 6.250673 2.447224 2.447052 1.422797 1.425271 0.000000 9.804452 8.978181 8.551099 8.042998 8.655403 6.475243 6.520338 1.195680 7.447585 4.268890 6.656790 5.756784 8.607061 7.562038 3.762280 3.762539 2.477989 2.481749 1.439958 0.000000 3.832304 2.320735 3.463012 4.460821 4.272988 3.916852 2.943162 8.150985 2.102801 3.136619 1.099252 2.210128 2.648007 3.505625 3.391791 4.382241 4.729209 5.483831 5.629642 6.996818 0.000000 5.326664 4.457889 3.957841 4.194790 5.057035 3.398678 4.033683 5.724005 3.151131 2.188468 2.613300 2.773140 4.040727 3.746494 1.095638 3.454336 2.165666 3.930877 3.437898 4.641075 2.944458 0.000000 7.496880 6.875297 7.328684 6.475661 5.803402 4.330189 2.530686 5.743692 5.188369 2.170718 4.189375 2.680911 6.613073 5.313418 3.441548 1.094717 3.929966 2.180023 3.448401 4.658082 4.695530 4.347589 0.000000 7.748810 6.884689 6.161448 6.144820 7.213637 5.171809 5.842250 3.538102 5.601154 3.446772 5.027341 4.714147 6.483822 5.905747 2.177492 3.929328 1.093864 3.455366 2.181298 2.697221 5.292487 2.501300 5.023809 0.000000 9.391920 8.667142 8.733297 7.892142 7.770322 5.837244 4.943113 3.542413 6.970507 3.446357 6.016475 4.676299 8.350506 7.019166 3.929130 2.175176 3.454626 1.093940 2.182933 2.701278 6.451212 5.024718 2.526001 4.352979 0.000000 0.6554344 0.1583645 0.1539503 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= 203 203 203 203 203 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 8515 NPrTT= 45585 LenC2= 7160 LenP2D= 23618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.54D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 202 203 203 203 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1187.60111688918 -1187.63032695704 -0.029210067863 -1187.56520504203 0.065121915013 -1187.44006226123 0.125142780799 -1187.44020071223 -0.000138450997 -1187.44653630880 -0.006335596571 -1187.77594158908 -0.329405280281 -1187.86717608182 -0.091234492743 -1187.90989312255 -0.042717040730 -1187.93011006672 -0.020216944167 -1187.93267999172 -0.002569925000 -1187.93319520691 -0.000515215190 -1187.93322569121 -0.000030484295 -1187.93322759080 -0.000001899590 -1187.93322862065 -0.000001029851 -1187.93322865180 -0.000000031157 -1187.93322865433 -0.000000002523 -1187.93322865467 -0.000000000343 -1187.93322865471 -0.000000000043 -1187.93322865474 -0.000000000025 -1187.93322865 20 1.184539355165e+03 -5.898638132957e+03 1.976100346282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283370. IVT= 153420 IEndB= 153420 NGot= 939524096 MDV= 693937587 LenX= 693937587 LenY= 693893046 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.73649279e-01 5.46052804e-01 -4.09382509e-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 9 9 9 9 9 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.039367434 0.034434447 0.000500478 0.001554197 0.011738385 -0.046783264 0.021770570 0.037812037 0.026866804 -0.031886775 -0.031739720 0.022922713 -0.004196208 -0.030609924 -0.031471584 0.024394595 -0.009670633 0.042902149 -0.016422140 -0.051892281 -0.007334807 0.070177797 0.017918177 0.008556366 -0.005836117 0.003803521 -0.003484475 -0.036100493 0.001249015 -0.005028962 0.000886662 0.002320071 0.002947353 0.019254375 0.030335831 0.001323999 0.004355562 -0.022463487 0.004250470 0.008425296 0.005884591 -0.013492100 0.013208456 0.021318717 0.011136672 0.021510487 -0.015093816 -0.007935701 -0.007153706 0.016778808 0.011599832 0.001710383 -0.018253211 -0.010640047 0.015422119 0.004627756 0.002186628 -0.059656901 -0.014993485 -0.007278707 0.001186375 0.005833534 -0.002689739 -0.006418266 0.002181421 0.001051075 -0.005540714 -0.003706888 -0.001207534 0.003751841 0.003191374 0.002112548 0.004970037 -0.001004242 -0.001010165 0.070177797 0.021068815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1187.98788770594 -1187.98792893568 -0.000041229738 -1187.98792834487 0.000000590812 -1187.98792918720 -0.000000842333 -1187.98792925041 -0.000000063211 -1187.98792928908 -0.000000038675 -1187.98792929022 -0.000000001141 -1187.98792929041 -0.000000000188 -1187.98792929042 -0.000000000007 -1187.98792929042 0.000000000005 -1187.98792929 10 1.182725404672e+03 -5.867592305336e+03 1.961635495896e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283370. IVT= 153420 IEndB= 153420 NGot= 939524096 MDV= 693937587 LenX= 693937587 LenY= 693893046 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.340225 -24.339890 -24.335872 -24.335128 -24.332126 -24.331587 -18.811209 -14.046915 -10.193947 -10.193767 -10.049905 -10.013819 -10.001708 -9.995220 -9.977331 -9.973720 -9.967820 -9.967058 -9.965638 -9.961419 -1.225937 -1.221189 -1.149795 -1.146848 -1.143422 -1.141247 -1.006722 -0.868215 -0.839827 -0.832302 -0.764172 -0.735730 -0.714665 -0.686554 -0.653961 -0.614190 -0.603585 -0.580305 -0.567960 -0.553395 -0.544607 -0.543510 -0.542722 -0.536536 -0.504725 -0.477224 -0.466454 -0.446399 -0.430419 -0.426103 -0.424097 -0.420983 -0.418641 -0.414355 -0.413694 -0.401347 -0.398067 -0.393332 -0.390924 -0.385495 -0.382963 -0.378227 -0.374206 -0.373311 -0.369697 -0.359901 -0.338178 -0.328700 -0.328238 -0.322979 -0.284568 -0.275668 -0.259178 -0.154495 -0.139245 -0.092246 -0.080172 -0.041859 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13104 0.86120 1.03380 0.91120 1.13738 1.36728 1.40103 0.33460 0.46510 0.49128 1.13103 0.86122 1.03237 0.90869 1.41081 1.33745 1.16070 0.49971 0.45134 0.35828 1.13105 0.86121 1.03299 0.91368 1.41119 1.24059 1.25120 0.49666 0.40009 0.40830 1.13104 0.86120 1.03339 0.91180 1.37470 1.36776 1.16326 0.47698 0.46416 0.35278 1.13105 0.86120 1.03408 0.91368 1.27412 1.22818 1.40029 0.41775 0.38708 0.48425 1.13103 0.86122 1.03160 0.91470 1.16108 1.34982 1.39684 0.35531 0.45796 0.49003 1.13260 0.85905 0.98437 0.87302 1.30918 1.04574 0.99102 0.41957 0.25436 0.29637 1.16048 0.82958 0.95763 0.77162 1.02464 0.81926 0.84649 0.16152 0.21406 0.20933 1.17426 0.81413 0.75802 0.36975 0.89234 0.85348 0.88911 0.00372 0.00283 0.03276 1.17437 0.81389 0.75711 0.44223 0.89380 0.88419 0.82797 -0.08597 -0.12453 0.07257 1.17445 0.81383 0.75990 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AuxInfo=1/0/N:17,18,15,16,11,20,19,10,12,9,13,14,1,2,3,4,5,6,8,7/E:(1,2)(3,4)(11,12)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,19.1,20.1/rA:25FFFFFFO1N1C3C3C3C3CCC3C3C3C3C3C2HHHHH/rB:;;;;;;;;;s9;s7s10s11;s1s2s3s9;s4s5s6s9;s10;s10;s15;s16;s17s18;s8s19;s11;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000037142 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H5F6NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.12491919999985 0 1 AuxInfo=1/0/N:17,18,15,16,11,20,19,10,12,9,13,14,1,2,3,4,5,6,8,7/E:(1,2)(3,4)(11,12)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,19.1,20.1/rA:25FFFFFFO1N1C3C3C3C3CCC3C3C3C3C3C2HHHHH/rB:;;;;;;;;;s9;s7s10s11;s1s2s3s9;s4s5s6s9;s10;s10;s15;s16;s17s18;s8s19;s11;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32707.inp" -scrdir="/scratch/" chk=000037142-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 000037142 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 19 19 19 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 1 1 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000143 0.000040 0.082237 0.027112 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.714588e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1535.2434914693 210 500 210 73 73 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 25 25 25 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 0 288.12491919999985 AuxInfo=1/0/N:17,18,15,16,11,20,19,10,12,9,13,14,1,2,3,4,5,6,8,7/E:(1,2)(3,4)(11,12)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,19.1,20.1/rA:25FFFFFFO1N1C3C3C3C3CCC3C3C3C3C3C2HHHHH/rB:;;;;;;;;;s9;s7s10s11;s1s2s3s9;s4s5s6s9;s10;s10;s15;s16;s17s18;s8s19;s11;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270295 0.000000 2.267895 2.263095 0.000000 2.988782 4.255278 2.889812 0.000000 2.952376 4.306637 4.110917 2.266922 0.000000 4.283886 4.847480 4.257749 2.269291 2.265874 0.000000 5.290659 4.791464 5.628042 5.020370 3.878775 3.274910 0.000000 10.931318 10.099155 9.591657 9.086153 9.788182 7.578683 7.701225 0.000000 2.430737 2.423955 2.431419 2.424158 2.430675 2.424217 3.278610 8.599555 0.000000 6.004191 5.250027 5.390285 4.927417 4.868829 3.152675 2.425854 5.464568 3.578895 0.000000 3.575112 2.747491 3.348522 3.611240 3.364343 2.826627 2.375924 7.833901 1.355442 2.595643 0.000000 4.893456 4.229181 4.755838 4.360359 3.811214 2.728844 1.263733 6.952437 2.582963 1.488288 1.518529 0.000000 1.407073 1.413058 1.417277 2.859106 3.213022 3.774834 4.594553 9.726252 1.515020 4.915058 2.490535 3.947254 0.000000 2.886939 3.781049 3.188984 1.411634 1.410593 1.414320 3.648246 8.682458 1.513208 3.946386 2.529450 3.128886 2.569655 0.000000 6.090497 5.250482 4.956622 4.802286 5.372015 3.489128 3.702465 4.907924 3.746824 1.420340 2.983177 2.539784 4.862585 4.173787 0.000000 7.282055 6.576104 6.798769 6.077453 5.796078 4.040719 2.871456 4.908148 4.876498 1.421894 3.883799 2.502303 6.269458 5.056517 2.458641 0.000000 7.406019 6.557789 6.086018 5.860327 6.611473 4.549301 4.875614 3.565200 5.105383 2.451317 4.388163 3.824472 6.168863 5.394948 1.406215 2.835536 0.000000 8.414035 7.662024 7.664274 6.944762 6.958538 4.983550 4.273951 3.568876 5.984240 2.450304 5.043781 3.797164 7.330616 6.103096 2.835269 1.403164 2.467362 0.000000 8.472907 7.658237 7.361254 6.854238 7.318595 5.201791 5.107230 2.635637 6.083120 2.828934 5.250414 4.316868 7.291865 6.250674 2.447224 2.447052 1.422798 1.425271 0.000000 9.804452 8.978181 8.551098 8.042998 8.655403 6.475244 6.520339 1.195680 7.447585 4.268891 6.656791 5.756785 8.607061 7.562039 3.762280 3.762539 2.477989 2.481750 1.439958 0.000000 3.832305 2.320735 3.463012 4.460821 4.272988 3.916853 2.943162 8.150985 2.102801 3.136619 1.099252 2.210128 2.648008 3.505625 3.391792 4.382242 4.729209 5.483832 5.629643 6.996819 0.000000 5.326665 4.457889 3.957841 4.194790 5.057035 3.398679 4.033684 5.724004 3.151131 2.188468 2.613300 2.773139 4.040727 3.746494 1.095638 3.454335 2.165666 3.930877 3.437898 4.641075 2.944458 0.000000 7.496880 6.875296 7.328684 6.475661 5.803402 4.330189 2.530686 5.743691 5.188370 2.170718 4.189376 2.680911 6.613073 5.313418 3.441548 1.094717 3.929965 2.180022 3.448401 4.658082 4.695530 4.347589 0.000000 7.748810 6.884688 6.161447 6.144820 7.213637 5.171809 5.842250 3.538102 5.601154 3.446772 5.027341 4.714146 6.483822 5.905747 2.177491 3.929327 1.093864 3.455366 2.181298 2.697221 5.292487 2.501299 5.023808 0.000000 9.391921 8.667142 8.733297 7.892142 7.770322 5.837244 4.943114 3.542412 6.970508 3.446358 6.016476 4.676300 8.350506 7.019167 3.929131 2.175176 3.454626 1.093940 2.182933 2.701278 6.451212 5.024719 2.526001 4.352979 0.000000 C12H5F6NO 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 0 288.12491919999985 AuxInfo=1/0/N:17,18,15,16,11,20,19,10,12,9,13,14,1,2,3,4,5,6,8,7/E:(1,2)(3,4)(11,12)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,19.1,20.1/rA:25FFFFFFO1N1C3C3C3C3CCC3C3C3C3C3C2HHHHH/rB:;;;;;;;;;s9;s7s10s11;s1s2s3s9;s4s5s6s9;s10;s10;s15;s16;s17s18;s8s19;s11;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.6554345 0.1583645 0.1539503 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= 8515 NPrTT= 45585 LenC2= 7160 LenP2D= 23618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.54D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 203 203 203 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1187.65042540447 -1187.67429521276 -0.023869808295 -1187.63912137404 0.035173838720 -1186.93554599933 0.703575374708 -1186.93559105544 -0.000045056106 -1187.40079856796 -0.465207512519 -1187.58831351845 -0.187514950495 -1187.89286553687 -0.304552018416 -1187.81393299408 0.078932542794 -1187.91220175977 -0.098268765692 -1187.96990327647 -0.057701516704 -1187.96200945476 0.007893821713 -1187.97946099088 -0.017451536117 -1187.98784995540 -0.008388964521 -1187.98788430803 -0.000034352631 -1187.98788735280 -0.000003044773 -1187.98788829804 -0.000000945242 -1187.98788844849 -0.000000150448 -1187.98788848413 -0.000000035637 -1187.98788848557 -0.000000001442 -1187.98788848571 -0.000000000143 -1187.98788848575 -0.000000000034 -1187.98788848574 0.000000000006 -1187.98788849 23 1.182725575125e+03 -5.867592625745e+03 1.961635670665e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283710. IVT= 153760 IEndB= 153760 NGot= 939524096 MDV= 693937247 LenX= 693937247 LenY= 693892706 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= 22155 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250137738. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.28D-14 1.28D-09 XBig12= 5.50D+02 1.81D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.28D-14 1.28D-09 XBig12= 2.41D+02 4.83D+00. 75 vectors produced by pass 2 Test12= 1.28D-14 1.28D-09 XBig12= 1.23D+00 1.71D-01. 75 vectors produced by pass 3 Test12= 1.28D-14 1.28D-09 XBig12= 1.96D-03 4.53D-03. 73 vectors produced by pass 4 Test12= 1.28D-14 1.28D-09 XBig12= 1.21D-06 1.02D-04. 23 vectors produced by pass 5 Test12= 1.28D-14 1.28D-09 XBig12= 1.54D-10 1.08D-06. 3 vectors produced by pass 6 Test12= 1.28D-14 1.28D-09 XBig12= 2.85D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 399 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.341 16.334 130.468 -13.700 -17.837 88.766 417.397 55.061 297.866 -36.198 -63.396 163.121 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1620.200S Thu May 4 15:14:35 2017 -24.34022 -24.33988 -24.33587 -24.33514 -24.33213 -24.33160 -18.81120 -14.04691 -10.19395 -10.19376 -10.04990 -10.01381 -10.00170 -9.99522 -9.97733 -9.97371 -9.96782 -9.96706 -9.96563 -9.96141 -1.22594 -1.22119 -1.14979 -1.14685 -1.14343 -1.14125 -1.00672 -0.86821 -0.83982 -0.83230 -0.76417 -0.73573 -0.71466 -0.68655 -0.65396 -0.61419 -0.60358 -0.58030 -0.56796 -0.55340 -0.54460 -0.54351 -0.54272 -0.53654 -0.50472 -0.47722 -0.46645 -0.44640 -0.43042 -0.42610 -0.42410 -0.42098 -0.41864 -0.41436 -0.41369 -0.40135 -0.39806 -0.39334 -0.39092 -0.38549 -0.38297 -0.37822 -0.37420 -0.37331 -0.36970 -0.35990 -0.33817 -0.32870 -0.32823 -0.32298 -0.28457 -0.27567 -0.25917 -0.15450 -0.13923 -0.09224 -0.08017 -0.04186 -0.02626 0.00179 0.00798 0.00992 0.01629 0.02311 0.04793 0.07019 0.07225 0.08129 0.08769 0.10247 0.11507 0.12100 0.12904 0.14867 0.15787 0.16275 0.17596 0.18332 0.19692 0.20621 0.22229 0.22823 0.23500 0.24429 0.24963 0.25847 0.26047 0.27821 0.27970 0.28832 0.29759 0.30223 0.31149 0.32214 0.33028 0.34087 0.34145 0.35032 0.35912 0.37205 0.37465 0.38172 0.38959 0.39655 0.40998 0.41793 0.42782 0.43498 0.44225 0.44655 0.45735 0.46776 0.48134 0.49754 0.52959 0.56441 0.56648 0.58672 0.59532 0.61232 0.64910 0.66217 0.68044 0.70240 0.70642 0.71525 0.73028 0.74397 0.76324 0.77954 0.78059 0.81025 0.81642 0.81889 0.83620 0.84416 0.85584 0.88103 0.88558 0.92108 0.92581 0.94991 0.95966 0.98497 0.98883 1.00232 1.00807 1.03001 1.03276 1.04686 1.05884 1.07341 1.09584 1.10601 1.14252 1.15908 1.16753 1.19275 1.21802 1.29427 1.31403 1.34356 1.42297 1.64290 1.75285 1.83854 1.84712 1.87839 2.15657 2.16595 22.15171 22.30048 22.36939 22.42398 22.45376 22.51622 22.51692 22.60319 22.62250 22.63822 22.68141 22.72457 31.45211 41.49746 52.86091 52.89837 52.90676 52.92217 53.02218 53.03268 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 F F F F F F O N C C C C C C C C C C C C H H H H H -0.133941 -0.151616 -0.146966 -0.137104 -0.131651 -0.149620 -0.165304 0.005385 0.209604 0.344567 -0.321347 0.065681 0.295842 0.273767 -0.313054 -0.337578 -0.366601 -0.358969 0.400152 -0.246192 0.292057 0.248744 0.286411 0.268448 0.269285 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 19 20 F F F F F F O N C C C C C C C C C C C C -0.133941 -0.151616 -0.146966 -0.137104 -0.131651 -0.149620 -0.165304 0.005385 0.209604 0.344567 -0.029290 0.065681 0.295842 0.273767 -0.064311 -0.051167 -0.098153 -0.089684 0.400152 -0.246192 0.00000 -4.41841170e-01 -2.32832013e-01 -8.69158956e-01 2.26341213e+02 1.63336379e+01 1.30468085e+02 -1.36998432e+01 -1.78371111e+01 8.87656960e+01 -4.9945 -4.2940 -0.0004 -0.0002 0.0007 2.7975 15.9272 28.1102 38.8246 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 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 15.5114 28.0975 38.7601 46.2897 51.6451 77.0401 110.5588 126.6694 149.0232 163.6091 200.9452 222.6478 232.0587 265.2661 283.7838 311.5951 336.9039 386.6834 398.8389 418.9048 439.0047 458.5858 465.7493 497.2186 521.5523 541.6334 559.7055 573.9621 604.2111 633.6759 638.2727 665.9082 700.4550 719.1687 769.0786 793.7503 857.8259 873.7754 894.1976 907.4692 985.1592 986.0916 997.5637 1006.3713 1008.3152 1033.8431 1037.4205 1087.8197 1120.5495 1140.3372 1188.1745 1202.2801 1226.9607 1259.4352 1307.7071 1348.8060 1366.1591 1412.2931 1492.5193 1545.2082 1575.5940 1616.9728 1670.7557 2181.5731 3118.0421 3142.0833 3155.8801 3171.3887 3176.0880 13.6257 15.1828 4.6393 16.8485 9.7859 9.9676 13.8463 10.8025 15.4103 12.5775 8.4833 8.9094 6.2679 15.4547 17.7053 18.2566 8.1246 6.3090 2.9286 16.2026 10.4081 7.5412 17.0845 8.7797 6.4467 8.4245 4.2185 6.7916 9.4523 7.1313 7.0211 7.8240 8.3708 4.4508 4.6571 6.3247 1.3568 1.7014 2.3392 3.6880 7.8137 1.4525 6.9736 1.4317 3.2005 4.5603 11.7811 10.6815 1.3851 4.9947 1.3447 2.5357 2.7496 4.4924 1.2904 2.2691 5.4248 3.7263 2.4743 9.1459 8.9056 6.2457 10.1014 12.6316 1.0884 1.0895 1.0889 1.0964 1.0982 0.0019 0.0071 0.0041 0.0213 0.0154 0.0349 0.0997 0.1021 0.2016 0.1984 0.2018 0.2602 0.1989 0.6407 0.8401 1.0444 0.5433 0.5558 0.2745 1.6752 1.1818 0.9344 2.1835 1.2789 1.0332 1.4561 0.7786 1.3182 2.0331 1.6872 1.6853 2.0441 2.4198 1.3563 1.6230 2.3478 0.5882 0.7653 1.1020 1.7894 4.4681 0.8322 4.0887 0.8543 1.9172 2.8718 7.4704 7.4472 1.0247 3.8267 1.1185 2.1596 2.4389 4.1984 1.3001 2.4322 5.9653 4.3790 3.2475 12.8662 13.0258 9.6214 16.6134 35.4199 6.2346 6.3375 6.3897 6.4972 6.5270 0.2668 0.2316 0.2322 0.0425 0.7311 6.0408 1.1750 7.1727 1.7087 2.5513 0.6260 2.7284 4.4554 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