Gaussian 09 GINC-KIMIK2024 CBGUSER 000092301 EM64L-G09RevD.01 20-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 136.1064 0 1 AuxInfo=1/0/N:11,7,8,10,9,4,3,5,6,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,8.3,9.3/rA:27OCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s3;s5;s5;s6;s6;s9;s2;s3;s3;s4;s7;s7;s7;s8;s8;s8;s1;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29840.inp" -scrdir="/scratch/" chk=000092301.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 000092301 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 2 22 3 4 12 6 13 14 5 15 7 8 9 10 16 17 18 19 20 21 11 23 24 25 26 27 1.4303 0.9728 1.5378 1.5059 1.0932 1.5178 1.1002 1.0971 1.3469 1.09 1.5023 1.506 1.4575 1.3447 1.0947 1.0947 1.095 1.0957 1.0892 1.0955 1.3387 1.0891 1.0856 1.0857 1.0855 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 6 6 13 2 2 5 4 4 7 3 3 9 5 5 5 16 16 17 5 5 5 19 19 20 6 6 11 6 6 24 9 9 26 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 22 3 4 12 4 12 12 6 13 14 13 14 14 5 15 15 7 8 8 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 11 23 23 24 25 25 26 27 27 107.6151 108.4493 108.0756 106.1593 110.4564 111.2423 112.2465 112.923 108.737 111.1941 108.4024 110.15 105.0852 127.9223 115.0981 116.969 125.4416 120.3122 114.2452 120.4542 120.0041 119.525 110.4282 110.4533 111.5405 108.7184 107.7936 107.8003 109.7092 115.1815 109.7282 106.8822 108.0006 107.0726 127.0912 116.1974 116.7111 121.2289 122.0642 116.7069 119.802 123.2316 116.9644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 1 1 1 4 4 4 12 12 12 1 1 3 3 12 12 2 2 13 13 14 14 2 2 15 15 4 4 4 8 8 8 4 4 4 7 7 7 3 3 10 10 3 3 9 9 6 6 23 23 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 4 12 6 13 14 6 13 14 6 13 14 5 15 5 15 5 15 9 10 9 10 9 10 7 8 7 8 16 17 18 16 17 18 19 20 21 19 20 21 11 23 11 23 24 25 24 25 26 27 26 27 178.1934 -62.0419 58.5685 -64.9217 55.4351 170.6671 176.814 -62.8292 52.4028 51.4668 171.8236 -72.9444 147.2584 -33.9725 -94.2491 84.52 30.5274 -150.7035 -84.4693 94.0348 154.9826 -26.5132 40.5109 -140.985 179.9947 0.3777 1.2454 -178.3716 120.1441 -119.564 0.3027 -60.2185 60.0734 179.9401 121.3565 0.7391 -120.1414 -58.3012 -178.9187 60.2009 -1.4845 178.3096 -179.9958 -0.2017 0.6766 -179.2786 179.1947 -0.7605 179.8426 -0.6962 0.0494 179.5106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 162 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= 4851 NPrTT= 24150 LenC2= 4611 LenP2D= 15872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.64D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00210 0.00541 0.00618 0.00699 0.00782 0.01297 0.01364 0.01565 0.01621 0.02240 0.02837 0.02852 0.02884 0.02941 0.03106 0.04195 0.05163 0.05435 0.05974 0.06863 0.07068 0.07255 0.07332 0.08255 0.09223 0.12779 0.15488 0.15958 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16042 0.16143 0.16239 0.16472 0.17337 0.18859 0.22018 0.22298 0.22585 0.24245 0.25000 0.25086 0.26917 0.28970 0.30708 0.32110 0.32188 0.32640 0.33743 0.34087 0.34179 0.34200 0.34225 0.34292 0.34418 0.34597 0.34845 0.34943 0.35264 0.35333 0.35347 0.35679 0.36960 0.37504 0.40346 0.52738 0.56382 0.57871 0.59755 RFO step: Lambda=-1.23433679D-07. 1 2 0.00120201 0.00000088 0.00000060 0.00000016 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 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 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 2.81373 1.87342 2.93156 2.85692 2.09298 2.87712 2.08825 2.09005 2.58093 2.08086 2.87310 2.87238 2.79219 2.58320 2.09449 2.09435 2.08538 2.09446 2.08249 2.09335 2.57953 2.08060 2.06852 2.07407 2.06981 2.07198 1.88345 1.82952 1.91411 1.90442 1.96260 1.90817 1.94118 1.97756 1.86870 1.88917 1.92289 1.92714 1.87461 2.22902 1.98498 2.06911 2.10591 2.18009 1.99716 2.08161 2.11721 2.08432 1.93509 1.93726 1.95365 1.85856 1.88881 1.88696 1.92657 1.98002 1.92785 1.87922 1.85707 1.88825 2.21361 2.00651 2.06307 2.12115 2.12004 2.04177 2.11413 2.13699 2.03200 -3.03799 -0.92724 1.20302 -1.25426 0.86934 2.88541 2.95051 -1.20907 0.80699 0.78534 2.90895 -1.35818 2.17910 -0.94925 -2.07582 1.07901 0.07094 -3.05741 -1.38887 1.74208 2.80136 -0.35088 0.73351 -2.41873 -3.12889 0.02101 -0.00109 -3.13438 2.10976 -2.11142 -0.00126 -1.03931 1.02269 3.13286 2.03140 -0.07940 -2.20283 -1.10235 3.07004 0.94660 -0.04418 3.09957 3.10786 -0.03158 -0.00714 -3.12541 3.12379 0.00552 -3.13489 -0.00610 0.00448 3.13327 0.00002 0.00001 0.00009 -0.00002 -0.00001 -0.00008 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00009 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00006 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00005 0.00000 0.00000 0.00003 0.00003 0.00000 -0.00005 0.00001 0.00004 -0.00007 0.00004 0.00004 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 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 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00010 0.00009 0.00018 0.00007 0.00006 -0.00011 -0.00004 0.00003 -0.00002 -0.00002 0.00012 -0.00010 0.00004 0.00002 0.00007 0.00008 -0.00004 -0.00003 0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00016 0.00019 -0.00005 0.00008 -0.00003 -0.00010 -0.00007 -0.00006 0.00010 -0.00042 0.00012 0.00015 0.00011 -0.00008 -0.00024 0.00032 -0.00038 0.00022 0.00016 0.00009 0.00003 -0.00011 0.00016 0.00008 -0.00005 -0.00025 0.00002 0.00003 0.00003 -0.00006 -0.00018 0.00015 -0.00005 0.00012 0.00005 -0.00010 0.00005 -0.00003 -0.00010 0.00012 0.00011 -0.00013 0.00002 0.00040 0.00044 0.00038 0.00071 0.00088 0.00086 0.00067 0.00084 0.00082 0.00084 0.00102 0.00099 0.00187 0.00153 0.00205 0.00171 0.00185 0.00151 -0.00067 -0.00053 -0.00084 -0.00070 -0.00114 -0.00101 -0.00036 -0.00054 -0.00002 -0.00019 -0.00014 -0.00030 -0.00025 0.00001 -0.00014 -0.00009 0.00071 0.00054 0.00056 0.00055 0.00038 0.00040 -0.00033 -0.00027 -0.00046 -0.00041 -0.00004 -0.00005 0.00010 0.00009 0.00005 -0.00007 0.00000 -0.00013 0.00008 -0.00005 0.00016 -0.00007 -0.00005 -0.00016 0.00000 -0.00003 0.00000 -0.00005 0.00003 -0.00020 0.00003 -0.00001 -0.00002 -0.00005 -0.00002 0.00002 -0.00005 -0.00003 -0.00008 -0.00001 -0.00001 -0.00004 -0.00002 -0.00001 0.00012 0.00004 0.00006 -0.00007 -0.00004 -0.00016 0.00018 -0.00022 -0.00015 0.00011 0.00007 0.00017 0.00002 -0.00018 0.00015 0.00004 -0.00001 -0.00004 0.00005 0.00003 0.00003 -0.00006 -0.00003 -0.00007 -0.00006 0.00004 0.00009 0.00004 0.00004 0.00006 0.00007 -0.00007 -0.00004 -0.00008 -0.00005 -0.00004 0.00009 -0.00002 -0.00003 0.00005 0.00000 0.00001 -0.00001 0.00176 0.00176 0.00197 -0.00034 -0.00050 -0.00050 -0.00041 -0.00056 -0.00056 -0.00049 -0.00064 -0.00064 -0.00001 -0.00008 0.00004 -0.00002 -0.00007 -0.00014 -0.00018 -0.00021 0.00011 0.00007 -0.00006 -0.00010 0.00027 0.00015 0.00034 0.00022 0.00008 0.00008 0.00003 0.00019 0.00018 0.00014 0.00008 0.00010 0.00010 -0.00003 -0.00002 -0.00001 -0.00022 0.00008 -0.00018 0.00011 0.00010 0.00007 0.00006 0.00004 0.00033 0.00011 0.00003 -0.00020 -0.00003 0.00004 0.00034 0.00000 0.00001 -0.00027 -0.00004 0.00000 -0.00002 -0.00007 0.00015 -0.00030 0.00008 0.00001 0.00005 0.00003 -0.00007 -0.00002 -0.00003 0.00000 -0.00009 0.00000 -0.00002 -0.00004 -0.00003 0.00002 -0.00004 0.00022 0.00000 0.00000 -0.00007 -0.00026 0.00011 -0.00028 -0.00005 -0.00031 0.00018 0.00032 0.00013 -0.00027 -0.00009 0.00036 -0.00039 0.00019 0.00021 0.00012 0.00006 -0.00017 0.00014 0.00001 -0.00012 -0.00020 0.00011 0.00007 0.00008 0.00000 -0.00011 0.00008 -0.00009 0.00005 0.00001 -0.00014 0.00013 -0.00005 -0.00013 0.00017 0.00010 -0.00012 0.00002 0.00215 0.00220 0.00234 0.00036 0.00039 0.00036 0.00026 0.00028 0.00025 0.00036 0.00038 0.00035 0.00186 0.00145 0.00209 0.00169 0.00178 0.00137 -0.00085 -0.00074 -0.00073 -0.00063 -0.00120 -0.00110 -0.00009 -0.00039 0.00033 0.00003 -0.00006 -0.00022 -0.00021 0.00020 0.00004 0.00005 0.00080 0.00064 0.00067 0.00052 0.00037 0.00039 -0.00054 -0.00019 -0.00064 -0.00030 0.00006 0.00002 0.00016 0.00013 0.00039 0.00003 0.00003 -0.00032 2.81371 1.87347 2.93190 2.85692 2.09299 2.87685 2.08820 2.09005 2.58091 2.08079 2.87325 2.87208 2.79227 2.58320 2.09455 2.09438 2.08531 2.09444 2.08246 2.09335 2.57944 2.08060 2.06850 2.07404 2.06977 2.07200 1.88342 1.82974 1.91412 1.90443 1.96253 1.90791 1.94129 1.97728 1.86865 1.88886 1.92308 1.92747 1.87474 2.22876 1.98489 2.06947 2.10552 2.18027 1.99736 2.08172 2.11727 2.08415 1.93523 1.93727 1.95354 1.85835 1.88892 1.88702 1.92665 1.98001 1.92773 1.87929 1.85698 1.88830 2.21362 2.00637 2.06320 2.12110 2.11992 2.04194 2.11423 2.13686 2.03202 -3.03583 -0.92504 1.20536 -1.25390 0.86973 2.88576 2.95077 -1.20879 0.80724 0.78570 2.90933 -1.35782 2.18096 -0.94780 -2.07373 1.08070 0.07272 -3.05604 -1.38971 1.74134 2.80063 -0.35151 0.73230 -2.41983 -3.12898 0.02062 -0.00077 -3.13435 2.10970 -2.11164 -0.00147 -1.03910 1.02274 3.13291 2.03220 -0.07875 -2.20216 -1.10182 3.07041 0.94700 -0.04472 3.09938 3.10721 -0.03188 -0.00709 -3.12539 3.12395 0.00565 -3.13450 -0.00606 0.00451 3.13295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000022 0.004917 0.001202 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.233277e-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 R26 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 2 22 3 4 12 6 13 14 5 15 7 8 9 10 16 17 18 19 20 21 11 23 24 25 26 27 1.489 0.9914 1.5513 1.5118 1.1076 1.5225 1.1051 1.106 1.3658 1.1011 1.5204 1.52 1.4776 1.367 1.1084 1.1083 1.1035 1.1083 1.102 1.1078 1.365 1.101 1.0946 1.0976 1.0953 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-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|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 1 1 1 3 3 4 2 2 2 6 6 13 2 2 5 4 4 7 3 3 9 5 5 5 16 16 17 5 5 5 19 19 20 6 6 11 6 6 24 9 9 26 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 22 3 4 12 4 12 12 6 13 14 13 14 14 5 15 15 7 8 8 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 11 23 23 24 25 25 26 27 27 107.9139 104.8237 109.6706 109.1154 112.4489 109.3303 111.2216 113.3057 107.0687 108.2413 110.1737 110.4173 107.407 127.7136 113.7307 118.5515 120.66 124.9098 114.4287 119.2672 121.3072 119.4228 110.8725 110.997 111.9361 106.4874 108.2209 108.1146 110.3846 113.4466 110.4574 107.6712 106.4023 108.189 126.8306 114.9644 118.2049 121.533 121.4695 116.9848 121.1308 122.4403 116.4251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 22 22 22 1 1 1 4 4 4 12 12 12 1 1 3 3 12 12 2 2 13 13 14 14 2 2 15 15 4 4 4 8 8 8 4 4 4 7 7 7 3 3 10 10 3 3 9 9 6 6 23 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 4 12 6 13 14 6 13 14 6 13 14 5 15 5 15 5 15 9 10 9 10 9 10 7 8 7 8 16 17 18 16 17 18 19 20 21 19 20 21 11 23 11 23 24 25 24 25 26 27 26 -174.064 -53.1271 68.928 -71.8637 49.8098 165.3216 169.0519 -69.2746 46.2371 44.9969 166.6704 -77.8179 124.8532 -54.3882 -118.9359 61.8227 4.0645 -175.1769 -79.5762 99.8139 160.506 -20.1039 42.0268 -138.5831 -179.272 1.2036 -0.0625 -179.587 120.8804 -120.9756 -0.0721 -59.548 58.596 179.4995 116.3909 -4.549 -126.213 -63.1598 175.9003 54.2363 -2.5313 177.5924 178.067 -1.8093 -0.4091 -179.0728 178.9801 0.3164 -179.6158 -0.3493 0.2569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,7,8,10,9,4,3,5,6,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,8.3,9.3/rA:27OCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s3;s5;s5;s6;s6;s9;s2;s3;s3;s4;s7;s7;s7;s8;s8;s8;s1;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.430335 0.000000 2.408905 1.537790 0.000000 2.376995 1.505874 2.500223 0.000000 3.622483 2.564149 3.416863 1.346890 0.000000 2.975255 2.546928 1.517829 3.864472 4.765600 0.000000 4.840480 3.962207 4.732687 2.533356 1.502346 6.163585 0.000000 4.297924 3.034551 3.739298 2.475787 1.505964 4.808616 2.526482 0.000000 4.019648 3.375772 2.582800 4.677864 5.295117 1.457546 6.746665 4.907551 0.000000 3.242529 3.372526 2.480579 4.691859 5.779101 1.344693 7.121441 6.013267 2.421648 0.000000 4.599590 3.621906 3.043855 4.678407 4.952343 2.503964 6.360093 4.221436 1.338650 3.684913 0.000000 2.027600 1.093155 2.185843 2.170043 2.801691 2.755646 4.281298 2.755337 3.118495 3.722077 3.131789 0.000000 2.610783 2.159240 1.100241 2.752825 3.809330 2.137457 4.913436 4.456432 3.438932 2.590291 4.047406 3.075226 0.000000 3.365165 2.188209 1.097085 2.707593 3.223626 2.157464 4.458173 3.323813 2.759052 3.297896 2.801091 2.627584 1.744251 0.000000 2.532743 2.201829 3.009458 1.089950 2.081740 4.390942 2.724197 3.453302 5.422182 4.980080 5.591802 3.068230 2.858406 3.347492 0.000000 5.377179 4.581453 5.547871 3.239066 2.145537 6.902826 1.094659 2.793329 7.381997 7.880177 6.910838 4.708993 5.829044 5.318242 3.484523 0.000000 5.611810 4.579491 5.064182 3.236320 2.145871 6.500939 1.094684 2.792614 7.001373 7.528140 6.504407 4.899089 5.225588 4.567073 3.468571 1.779248 0.000000 4.821743 4.192362 4.945074 2.686584 2.159672 6.424896 1.095034 3.476311 7.208507 7.223898 6.999650 4.722386 4.897095 4.816753 2.418261 1.769177 1.769273 0.000000 5.146994 3.791431 4.138255 3.192732 2.140412 5.212465 2.769040 1.095670 5.213614 6.476790 4.381359 3.609449 4.800941 3.449371 4.083692 3.133379 2.586186 3.772493 0.000000 3.915257 2.618146 3.228055 2.655135 2.202286 4.031889 3.498139 1.089180 3.946731 5.277936 3.224242 2.060183 4.136089 2.886567 3.738706 3.808349 3.799245 4.341721 1.754974 0.000000 4.872123 3.775044 4.697456 3.185996 2.140559 5.681832 2.783778 1.095546 5.689303 6.858649 4.940838 3.325532 5.433530 4.377232 4.090781 2.603154 3.155025 3.783507 1.772738 1.757033 0.000000 0.972781 1.958136 3.252917 2.543441 3.634349 3.837046 4.750003 4.320900 4.719996 4.132184 5.165441 2.250202 3.514084 4.105559 2.675927 5.106111 5.648173 4.726140 5.287887 4.030996 4.689121 0.000000 4.720602 4.303550 3.543198 5.682013 6.348541 2.170722 7.813250 5.934127 1.089066 2.608144 2.070908 4.002751 4.282144 3.805419 6.383720 8.424469 8.087991 8.259017 6.252940 4.933850 6.656394 5.399300 0.000000 3.058295 3.474930 2.694364 4.613442 5.827045 2.121379 7.051122 6.322613 3.423344 1.085553 4.610248 4.075757 2.380128 3.618885 4.659251 7.850151 7.504016 6.987765 6.821346 5.730051 7.177937 3.965675 3.692878 0.000000 4.115206 4.320959 3.489319 5.707689 6.762420 2.129997 8.142829 6.873324 2.662233 1.085665 4.000874 4.502165 3.663760 4.218501 6.032650 8.866809 8.547411 8.281244 7.331014 6.047967 7.675611 4.925707 2.379664 1.848360 0.000000 5.567223 4.630418 4.128374 5.664267 5.819159 3.468636 7.195211 4.896413 2.101136 4.521608 1.085522 4.011110 5.123582 3.845846 6.617706 7.664023 7.295205 7.912097 4.980785 3.883443 5.483610 6.065819 2.367888 5.517997 4.636611 0.000000 4.436448 3.219845 2.781472 3.988747 4.056318 2.822449 5.402076 3.243889 2.133140 4.144427 1.082011 2.768945 3.803196 2.268979 4.959726 5.954101 5.481740 6.105162 3.312886 2.325554 4.025021 4.946213 3.064052 4.911999 4.682555 1.847775 0.000000 1.7264527 0.6056287 0.4908940 -9.89036 -9.88748 -9.88577 -9.88524 -9.88326 -9.87875 -0.93827 -0.75021 -0.73878 -0.68407 -0.65947 -0.62890 -0.61384 -0.55130 -0.53549 -0.47621 -0.46983 -0.45990 -0.41714 -0.41455 -0.40237 -0.39135 -0.38678 -0.36676 -0.34707 -0.34652 -0.33424 -0.32969 -0.32173 -0.31728 -0.29873 -0.28701 -0.27619 -0.26544 -0.22010 -0.20669 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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 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 -18.74782 -9.94558 -9.90725 -9.90214 -9.89845 -9.89036 -9.88748 -9.88577 -9.88524 -9.88326 -9.87875 -0.93827 -0.75021 -0.73878 -0.68407 -0.65947 -0.62890 -0.61384 -0.55130 -0.53549 -0.47621 -0.46983 -0.45990 -0.41714 -0.41455 -0.40237 -0.39135 -0.38678 -0.36676 -0.34707 -0.34652 -0.33424 -0.32969 -0.32173 -0.31728 -0.29873 -0.28701 -0.27619 -0.26544 -0.22010 -0.20669 -0.19212 -0.05155 -0.01223 0.03990 0.06469 0.07868 0.09694 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13229 0.85950 0.94243 0.90804 1.23271 1.09677 1.13571 0.44129 0.34734 0.33924 1.17437 0.81404 0.74600 0.56428 0.89133 0.78007 0.90567 0.08363 0.00489 0.16254 1.17423 0.81406 0.72412 0.70594 0.86610 0.94198 0.88551 0.07663 0.28203 0.14481 1.17440 0.81397 0.74874 0.50782 0.88878 0.92329 0.80227 0.08758 0.23790 0.24279 1.17444 0.81408 0.75653 0.35280 0.89686 0.89211 0.77210 -0.08308 -0.12428 0.15507 1.17442 0.81396 0.76616 0.31686 0.89982 0.91189 0.77416 -0.25377 -0.12050 0.11693 1.17418 0.81430 0.72686 0.71319 0.88748 0.93602 0.92213 0.15471 0.25055 0.20896 1.17417 0.81425 0.72472 0.72496 0.93546 0.89245 0.92049 0.23717 0.17248 0.21179 1.17444 0.81399 0.76441 0.47663 0.92693 0.91746 0.76725 0.10736 0.05051 0.22192 1.17441 0.81413 0.75429 0.64364 0.92530 0.93620 0.76622 0.20849 0.21292 0.29765 1.17438 0.81420 0.75246 0.58836 0.92656 0.93162 0.78012 0.19271 0.15703 0.28653 0.52537 0.24210 0.51262 0.25307 0.51523 0.24994 0.51753 0.21731 0.51214 0.26657 0.51226 0.26503 0.51418 0.25252 0.51202 0.26516 0.51929 0.24400 0.51263 0.26416 0.49794 0.16027 0.52014 0.26460 0.51709 0.25087 0.51884 0.26180 0.51750 0.27062 0.52142 0.25971 -1.8856 1.0941 0.5528 2.2490 -63.0040 -68.5153 -67.7804 0.9046 0.2819 0.5221 3.4292 -2.0821 -1.3472 0.9046 0.2819 0.5221 15.9181 -4.0403 8.1821 -0.5306 -0.5950 6.1666 -5.5033 -10.3994 2.2088 7.3467 -2162.1918 -736.7045 -203.2823 5.5337 24.6514 32.4056 -5.5869 -12.1667 -28.9793 -488.8731 -434.7962 -145.9862 13.8027 -0.1899 2.9895 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 0 136.1064 AuxInfo=1/0/N:11,7,8,10,9,4,3,5,6,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,8.3,9.3/rA:27OCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s3;s5;s5;s6;s6;s9;s2;s3;s3;s4;s7;s7;s7;s8;s8;s8;s1;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.488963 0.000000 2.409465 1.551315 0.000000 2.453172 1.511817 2.546236 0.000000 3.602550 2.583997 3.655622 1.365768 0.000000 3.032878 2.567780 1.522505 3.898987 4.911060 0.000000 4.810906 3.958332 4.891345 2.508914 1.520379 6.268101 0.000000 4.268808 3.160950 4.252907 2.559650 1.519999 5.181236 2.556052 0.000000 4.080293 3.346408 2.588590 4.614137 5.316987 1.477563 6.739133 5.179056 0.000000 3.370457 3.473353 2.519829 4.836619 5.989935 1.366969 7.307181 6.370578 2.456874 0.000000 4.641509 3.551463 3.049737 4.517731 4.886726 2.542555 6.256032 4.481911 1.365031 3.743916 0.000000 2.126914 1.107556 2.184200 2.173585 2.749625 2.707861 4.259523 2.743628 2.999908 3.741169 2.992135 0.000000 2.513487 2.152688 1.105052 2.835596 4.108722 2.167858 5.135050 4.994057 3.486205 2.645233 4.091329 3.063436 0.000000 3.360354 2.168864 1.106009 2.673963 3.509865 2.171671 4.628496 4.049457 2.769740 3.333388 2.803130 2.618902 1.782038 0.000000 2.714540 2.199546 2.862835 1.101142 2.124951 4.322500 2.689024 3.539593 5.271908 5.072846 5.323871 3.115498 2.716528 3.027223 0.000000 5.282922 4.609983 5.739910 3.243901 2.177337 7.051429 1.108359 2.829551 7.486638 8.055331 6.992890 4.791182 6.006521 5.583886 3.466650 0.000000 5.662851 4.617899 5.344995 3.245754 2.178850 6.697306 1.108283 2.824222 7.016980 7.834577 6.360327 4.830270 5.655600 4.861046 3.468836 1.775947 0.000000 4.816054 4.143138 4.929838 2.633437 2.186983 6.401711 1.103535 3.515139 7.079422 7.317783 6.755141 4.697144 4.931364 4.723609 2.338771 1.791965 1.790699 0.000000 5.154707 3.881017 4.680807 3.254497 2.170810 5.584194 2.849954 1.108338 5.402483 6.869455 4.478015 3.462596 5.463329 4.221913 4.157887 3.235204 2.669671 3.850284 0.000000 3.852817 2.767521 3.843797 2.743558 2.204042 4.496795 3.524782 1.102006 4.346418 5.672075 3.691444 2.016240 4.728379 3.779485 3.835442 3.828193 3.858373 4.372440 1.784474 0.000000 4.838872 3.968897 5.222260 3.306761 2.171292 6.116749 2.782991 1.107751 6.110961 7.239777 5.433050 3.517146 5.914970 5.114715 4.197752 2.602143 3.116614 3.807201 1.774518 1.789874 0.000000 0.991372 2.026796 3.279120 2.570549 3.478605 3.942558 4.590253 4.095628 4.843400 4.303071 5.266687 2.434338 3.416379 4.120733 2.872816 4.862903 5.542734 4.647414 5.101020 3.762395 4.450189 0.000000 4.796322 4.289085 3.553448 5.639269 6.356195 2.183714 7.803292 6.137854 1.101005 2.621076 2.120412 3.888913 4.334094 3.824790 6.282794 8.514094 8.097571 8.150097 6.372365 5.227483 7.011110 5.546294 0.000000 3.200470 3.625884 2.755250 4.847106 6.123084 2.152182 7.325242 6.728395 3.468669 1.094615 4.678857 4.151280 2.442491 3.673005 4.860068 8.062901 7.937976 7.182941 7.307962 6.143440 7.559537 4.130518 3.714883 0.000000 4.263302 4.413968 3.530205 5.837965 6.930438 2.153993 8.298961 7.161496 2.688790 1.097551 4.053535 4.498245 3.735123 4.254040 6.140450 9.019713 8.806090 8.365562 7.634747 6.362634 8.005455 5.129717 2.377721 1.868977 0.000000 5.626030 4.561042 4.144752 5.477626 5.682825 3.525742 7.021766 5.043132 2.146835 4.602993 1.095294 3.868528 5.181668 3.851753 6.339197 7.702335 7.034287 7.615856 4.905528 4.217939 5.911563 6.187664 2.451877 5.606932 4.714783 0.000000 4.436693 3.115306 2.768332 3.766679 3.985445 2.850557 5.274845 3.628074 2.161297 4.194864 1.096446 2.641601 3.815501 2.250337 4.593105 6.051738 5.305097 5.800015 3.523248 3.017652 4.649585 4.994787 3.116372 4.970599 4.731925 1.862997 0.000000 1.7054684 0.5737594 0.4760441 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= 141 141 141 141 141 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 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= 4851 NPrTT= 24150 LenC2= 4593 LenP2D= 15752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.59D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.888853593090 -464.983880105210 -0.095026512120 -465.162544545414 -0.178664440204 -465.169614461699 -0.007069916285 -465.174322649292 -0.004708187593 -465.175644595618 -0.001321946325 -465.175667980018 -0.000023384400 -465.175670724420 -0.000002744402 -465.175925801832 -0.000255077412 -465.175925981921 -0.000000180089 -465.175925939933 0.000000041987 -465.175926013391 -0.000000073458 -465.175926017756 -0.000000004365 -465.175926017905 -0.000000000149 -465.175926017968 -0.000000000063 -465.175926017983 -0.000000000015 -465.175926018 16 4.633434137067e+02 -2.287474011376e+03 7.563525124538e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.41840549e-01 4.30436009e-01 2.17507282e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021425816 -0.025528502 -0.002294011 -0.011481850 0.011343661 -0.010918056 0.011091442 -0.001339909 -0.002186865 -0.008097803 -0.007234628 -0.004788936 0.006023133 0.014789317 0.006538448 -0.011546144 0.005412540 -0.001496539 0.004482078 -0.009553298 -0.001326189 -0.004416898 0.004506080 0.000623577 0.009566084 -0.011153329 0.000050645 0.011109155 -0.014507102 -0.003092372 -0.008112597 0.019436174 0.002900769 -0.000186008 0.014458357 0.001384261 -0.002696523 -0.004844096 0.000193323 -0.005402877 0.005429936 0.001688372 0.002964937 -0.008740820 -0.002183414 -0.006459753 0.003521350 0.004369812 -0.003655639 0.005853008 -0.004729876 -0.001584189 -0.005853180 -0.002175072 -0.003045424 0.007102088 -0.004128470 0.007848481 -0.001922833 0.001905945 -0.006081387 0.005140827 0.004861501 -0.007894689 -0.006133860 0.012073348 0.008064049 -0.002838304 0.001697423 -0.001236074 -0.006080412 -0.001380192 0.007463783 0.000797783 0.003043790 0.000663285 0.007113218 0.001939150 -0.008804387 0.000825932 -0.002570372 0.025528502 0.007675077 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -465.186299612343 -465.186335880176 -0.000036267834 -465.186334954163 0.000000926013 -465.186336313618 -0.000001359454 -465.186336363031 -0.000000049413 -465.186336375792 -0.000000012761 -465.186336376841 -0.000000001049 -465.186336376917 -0.000000000076 -465.186336376922 -0.000000000005 -465.186336377 9 4.626810967382e+02 -2.267670891360e+03 7.468683321868e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 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 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 -18.748670 -9.947419 -9.918117 -9.908699 -9.904598 -9.894827 -9.892605 -9.892520 -9.892377 -9.891851 -9.884944 -0.913961 -0.744925 -0.734592 -0.679464 -0.655071 -0.628506 -0.612308 -0.545946 -0.533533 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0.252668 0.218147 0.219238 0.232749 0.224903 0.231583 0.221220 0.336845 0.208006 0.230090 0.212647 0.209581 0.214269 0.00000 -8.48028187e-01 4.95909742e-01 1.40094372e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1555 1.2605 0.3561 2.5222 -62.3078 -68.2285 -68.8719 0.5914 0.1155 1.4314 4.1616 -1.7591 -2.4025 0.5914 0.1155 1.4314 9.3499 -1.8950 9.4500 -0.0130 -0.2189 11.6154 -8.7915 -9.9993 0.0841 6.0287 -2263.9675 -716.0008 -236.6712 36.7250 59.8351 62.3588 -4.7188 14.9084 -19.1793 -501.2415 -457.2282 -157.1215 10.1168 7.9480 21.0623 0 -465.1863364 7.872E-9 4.504E-5 3.0940425,-1.3078617,-1.7861808,0.4397,0.0858834,1.064235 C01 [X(C10H16O1)] -0.8480282 0.4959097 0.1400944 @ 0.000016943 -0.000006652 0.000021989 -0.000098285 0.000029949 0.000062531 0.000170752 0.000042075 -0.000113352 -0.000055512 -0.000084707 -0.000048402 0.000087431 0.000153409 0.000099360 -0.000112360 -0.000051696 0.000000232 -0.000024575 -0.000069868 -0.000043815 0.000012002 -0.000083245 -0.000045163 -0.000014426 0.000086016 0.000022633 0.000035438 -0.000006442 0.000013219 0.000037772 -0.000033998 0.000022091 0.000026756 -0.000017816 -0.000006770 -0.000011967 0.000009334 0.000014080 -0.000023276 -0.000001998 0.000012861 0.000024180 0.000015872 0.000014895 -0.000010973 0.000013243 -0.000005805 -0.000004726 0.000006411 0.000004600 0.000018209 0.000017327 0.000008076 -0.000006185 0.000000133 0.000011758 -0.000016305 0.000000098 -0.000005141 -0.000001408 -0.000003767 -0.000007445 -0.000017843 -0.000015617 -0.000016950 -0.000002041 -0.000016339 -0.000001926 -0.000008355 0.000014527 -0.000008070 -0.000018267 0.000015956 -0.000002862 -0.000006651 -0.000007452 -0.000001296 0.000003675 -0.000004750 -0.000001329 136.1064 AuxInfo=1/0/N:11,7,8,10,9,4,3,5,6,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,8.3,9.3/rA:27OCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s3;s5;s5;s6;s6;s9;s2;s3;s3;s4;s7;s7;s7;s8;s8;s8;s1;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000092301 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,7,8,10,9,4,3,5,6,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,8.3,9.3/rA:27OCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s3;s5;s5;s6;s6;s9;s2;s3;s3;s4;s7;s7;s7;s8;s8;s8;s1;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10018.inp" -scrdir="/scratch/" chk=000092301-Freq.chk nprocshared=8 mem=31GB #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 000092301 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000210 0.000048 0.062485 0.021192 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.137025e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 592.9351243727 142 328 142 42 42 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 0 136.1064 AuxInfo=1/0/N:11,7,8,10,9,4,3,5,6,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,8.3,9.3/rA:27OCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s3;s5;s5;s6;s6;s9;s2;s3;s3;s4;s7;s7;s7;s8;s8;s8;s1;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.488963 0.000000 2.409464 1.551314 0.000000 2.453172 1.511817 2.546236 0.000000 3.602549 2.583996 3.655621 1.365768 0.000000 3.032878 2.567780 1.522506 3.898987 4.911060 0.000000 4.810905 3.958331 4.891345 2.508914 1.520379 6.268101 0.000000 4.268808 3.160949 4.252907 2.559651 1.520000 5.181236 2.556053 0.000000 4.080293 3.346409 2.588590 4.614138 5.316987 1.477563 6.739133 5.179056 0.000000 3.370457 3.473353 2.519829 4.836619 5.989935 1.366968 7.307181 6.370578 2.456874 0.000000 4.641508 3.551463 3.049737 4.517731 4.886725 2.542555 6.256032 4.481911 1.365031 3.743916 0.000000 2.126914 1.107556 2.184199 2.173585 2.749625 2.707861 4.259524 2.743629 2.999908 3.741169 2.992135 0.000000 2.513486 2.152688 1.105052 2.835596 4.108721 2.167858 5.135049 4.994057 3.486205 2.645233 4.091329 3.063436 0.000000 3.360354 2.168864 1.106009 2.673963 3.509865 2.171671 4.628496 4.049458 2.769739 3.333388 2.803130 2.618902 1.782038 0.000000 2.714540 2.199547 2.862835 1.101142 2.124951 4.322500 2.689024 3.539594 5.271908 5.072846 5.323871 3.115499 2.716528 3.027224 0.000000 5.282922 4.609983 5.739910 3.243901 2.177338 7.051429 1.108360 2.829551 7.486638 8.055331 6.992890 4.791183 6.006521 5.583887 3.466650 0.000000 5.662851 4.617898 5.344994 3.245754 2.178850 6.697306 1.108283 2.824222 7.016980 7.834576 6.360326 4.830270 5.655600 4.861046 3.468836 1.775947 0.000000 4.816054 4.143138 4.929838 2.633437 2.186983 6.401712 1.103534 3.515140 7.079423 7.317783 6.755142 4.697144 4.931364 4.723610 2.338771 1.791965 1.790699 0.000000 5.154707 3.881017 4.680807 3.254497 2.170811 5.584194 2.849954 1.108338 5.402483 6.869455 4.478015 3.462597 5.463329 4.221913 4.157888 3.235204 2.669671 3.850285 0.000000 3.852817 2.767522 3.843797 2.743558 2.204042 4.496796 3.524782 1.102006 4.346419 5.672075 3.691444 2.016241 4.728379 3.779486 3.835443 3.828193 3.858373 4.372440 1.784475 0.000000 4.838871 3.968896 5.222259 3.306760 2.171292 6.116749 2.782991 1.107751 6.110960 7.239776 5.433050 3.517146 5.914970 5.114715 4.197752 2.602143 3.116613 3.807201 1.774519 1.789873 0.000000 0.991373 2.026796 3.279119 2.570549 3.478605 3.942559 4.590253 4.095627 4.843401 4.303071 5.266687 2.434337 3.416379 4.120733 2.872816 4.862903 5.542733 4.647413 5.101020 3.762395 4.450189 0.000000 4.796322 4.289086 3.553448 5.639270 6.356195 2.183714 7.803292 6.137854 1.101006 2.621077 2.120413 3.888913 4.334095 3.824790 6.282795 8.514095 8.097571 8.150098 6.372365 5.227484 7.011110 5.546295 0.000000 3.200469 3.625885 2.755250 4.847106 6.123083 2.152181 7.325242 6.728395 3.468669 1.094614 4.678856 4.151279 2.442491 3.673005 4.860068 8.062901 7.937976 7.182941 7.307962 6.143440 7.559537 4.130518 3.714883 0.000000 4.263302 4.413969 3.530205 5.837966 6.930438 2.153993 8.298961 7.161496 2.688790 1.097551 4.053535 4.498245 3.735124 4.254040 6.140451 9.019714 8.806090 8.365563 7.634747 6.362635 8.005455 5.129718 2.377721 1.868977 0.000000 5.626030 4.561041 4.144752 5.477626 5.682825 3.525742 7.021766 5.043132 2.146835 4.602993 1.095294 3.868528 5.181668 3.851753 6.339198 7.702335 7.034288 7.615857 4.905528 4.217939 5.911563 6.187664 2.451877 5.606932 4.714783 0.000000 4.436692 3.115305 2.768332 3.766679 3.985444 2.850557 5.274845 3.628074 2.161297 4.194864 1.096446 2.641601 3.815501 2.250336 4.593105 6.051738 5.305097 5.800014 3.523247 3.017652 4.649585 4.994786 3.116372 4.970598 4.731925 1.862998 0.000000 C10H16O 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 0 136.1064 AuxInfo=1/0/N:11,7,8,10,9,4,3,5,6,2,1/E:(2,3)/CRV:1.3,4.3,5.3,6.3,8.3,9.3/rA:27OCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s3;s5;s5;s6;s6;s9;s2;s3;s3;s4;s7;s7;s7;s8;s8;s8;s1;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7054684 0.5737595 0.4760441 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= 4851 NPrTT= 24150 LenC2= 4593 LenP2D= 15752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.59D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.918418745249 -465.000070973613 -0.081652228364 -465.165362980272 -0.165292006659 -465.177671772848 -0.012308792576 -465.184468873321 -0.006797100473 -465.186244301886 -0.001775428565 -465.186281853689 -0.000037551803 -465.186289573957 -0.000007720268 -465.186371533485 -0.000081959528 -465.186371704947 -0.000000171462 -465.186371696219 0.000000008728 -465.186371724013 -0.000000027794 -465.186371728729 -0.000000004716 -465.186371728841 -0.000000000112 -465.186371728890 -0.000000000049 -465.186371728885 0.000000000006 -465.186371729 16 4.626810122836e+02 -2.267670814923e+03 7.468683065375e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090137. IVT= 81324 IEndB= 81324 NGot= 4160749568 MDV= 4109121464 LenX= 4109121464 LenY= 4109100859 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= 10153 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= 4160749152 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016697. 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= 10153 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= 5.00D-15 1.19D-09 XBig12= 2.27D+02 8.12D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.00D-15 1.19D-09 XBig12= 4.45D+01 1.10D+00. 81 vectors produced by pass 2 Test12= 5.00D-15 1.19D-09 XBig12= 1.84D-01 6.05D-02. 81 vectors produced by pass 3 Test12= 5.00D-15 1.19D-09 XBig12= 2.85D-05 7.13D-04. 35 vectors produced by pass 4 Test12= 5.00D-15 1.19D-09 XBig12= 3.39D-09 4.30D-06. 3 vectors produced by pass 5 Test12= 5.00D-15 1.19D-09 XBig12= 1.34D-13 3.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 362 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.863 -26.270 128.596 5.089 3.428 75.776 237.939 -94.518 265.311 9.767 2.635 119.639 (Enter /mnt/data/applications/G09/g09/l716.exe) PT682.500S 2017-06-20T03:25:07.000+02:00 -18.74867 -9.94742 -9.91812 -9.90870 -9.90459 -9.89483 -9.89261 -9.89252 -9.89238 -9.89185 -9.88495 -0.91396 -0.74493 -0.73459 -0.67946 -0.65507 -0.62851 -0.61231 -0.54595 -0.53353 -0.47665 -0.46361 -0.45061 -0.41470 -0.41225 -0.39804 -0.38760 -0.38412 -0.35227 -0.34532 -0.34363 -0.33232 -0.32972 -0.32843 -0.31856 -0.30251 -0.28793 -0.27436 -0.26362 -0.22146 -0.20747 -0.19213 -0.05641 -0.02233 0.03299 0.06474 0.07895 0.09594 0.10329 0.11185 0.12098 0.12763 0.12812 0.13214 0.14901 0.15053 0.15856 0.16134 0.17309 0.17879 0.18586 0.19089 0.20118 0.21016 0.21914 0.22366 0.23663 0.24053 0.24876 0.26512 0.27074 0.27966 0.29626 0.30901 0.32376 0.32893 0.33837 0.34901 0.36342 0.36748 0.37936 0.39099 0.39550 0.39733 0.42211 0.42391 0.42935 0.46008 0.46827 0.47856 0.49149 0.49468 0.51474 0.54242 0.56483 0.58571 0.59262 0.61265 0.63497 0.65927 0.67277 0.72573 0.77579 0.80704 0.85119 0.87040 0.89510 0.90220 0.91538 0.93742 0.95908 0.98583 0.99922 1.02786 1.05203 1.06594 1.08833 1.10196 1.11023 1.14973 1.17060 1.18242 1.19084 1.20720 1.25927 1.30095 1.33949 1.36274 1.38197 1.45116 1.70374 22.34916 22.44167 22.53565 22.58651 22.60618 22.64635 22.67961 22.68446 22.72351 22.74278 41.51553 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 C C C C C C C C C C H H H H H H H H H H H H H H H H -0.450390 -0.136764 -0.597601 -0.359310 0.365092 0.601035 -0.782496 -0.792053 -0.215261 -0.725157 -0.595458 0.224345 0.231034 0.221037 0.252683 0.218134 0.219234 0.232743 0.224907 0.231590 0.221219 0.336838 0.207986 0.230116 0.212650 0.209584 0.214263 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.113552 0.087581 -0.145530 -0.106627 0.365092 0.601035 -0.112384 -0.114338 -0.007276 -0.282392 -0.171610 0.00000 -8.80442246e-01 4.40421327e-01 1.25007167e-01 1.44862568e+02 -2.62701416e+01 1.28596027e+02 5.08937583e+00 3.42839434e+00 7.57756420e+01 0.0006 0.0007 0.0008 1.0406 6.8339 13.3296 33.5845 36.1189 63.8337 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 33.1771 36.1086 63.8165 94.7446 133.9999 147.7972 169.7023 183.9352 206.1627 265.5370 292.5988 312.3235 378.6821 397.0560 418.9629 445.3580 462.8538 493.5027 520.5822 550.7533 674.6746 767.6485 790.3178 827.3893 847.4149 866.2844 920.5490 947.3666 948.9269 962.6796 985.6523 994.8645 1004.8731 1008.8350 1034.1131 1051.5278 1082.4342 1123.9681 1162.5764 1203.0196 1247.5611 1271.5921 1292.5261 1299.1320 1331.0027 1342.2377 1365.2217 1389.5497 1400.5785 1413.7798 1437.2347 1455.0531 1465.3724 1469.6685 1473.5189 1474.5459 1608.7948 1648.8945 1685.2588 2960.3190 2966.5985 2995.8005 3004.7584 3031.5803 3035.7182 3066.2610 3081.8683 3084.4216 3086.9803 3092.9357 3094.3365 3101.0176 3200.2674 3203.4425 3555.1470 3.7882 3.0174 3.4148 2.8997 1.0243 3.5972 2.0982 1.1934 3.2503 2.3177 2.2504 1.4199 2.6623 2.6293 1.9733 2.1574 2.7749 2.5685 2.4489 2.0553 1.4914 1.5619 2.9030 3.0669 2.8381 1.4433 1.3433 1.3780 1.3845 1.7128 2.2358 1.2521 1.4903 1.7712 1.8579 1.4982 1.6775 2.3096 1.2264 1.7379 1.2268 1.4870 1.3958 1.2770 2.1453 1.4388 1.5923 1.2646 1.2159 1.3449 1.1756 1.0502 1.0488 1.1265 1.0451 1.0911 3.7296 4.8509 6.3401 1.0376 1.0386 1.0813 1.0624 1.0969 1.0962 1.1011 1.0934 1.0796 1.0935 1.0631 1.0964 1.0719 1.1140 1.1132 1.0661 0.0025 0.0023 0.0082 0.0153 0.0108 0.0463 0.0356 0.0238 0.0814 0.0963 0.1135 0.0816 0.2249 0.2442 0.2041 0.2521 0.3503 0.3686 0.3910 0.3673 0.4000 0.5423 1.0683 1.2370 1.2008 0.6382 0.6707 0.7287 0.7345 0.9353 1.2798 0.7302 0.8866 1.0621 1.1706 0.9760 1.1580 1.7190 0.9766 1.4819 1.1250 1.4167 1.3739 1.2699 2.2393 1.5272 1.7486 1.4386 1.4052 1.5838 1.4307 1.3100 1.3269 1.4335 1.3370 1.3978 5.6875 7.7707 10.6091 5.3574 5.3854 5.7178 5.6512 5.9394 5.9521 6.0994 6.1184 6.0513 6.1396 5.9918 6.1852 6.0732 6.7219 6.7309 7.9388 0.6072 0.3294 1.3195 0.0909 0.0797 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