Gaussian 09 GINC-KIMIK2033 CBGUSER 000249921 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.13789999999995 0 1 AuxInfo=1/0/N:14,15,12,13,8,9,7,10,11,5,3,4,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:27OO1C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s3;s4;s6s7;s2s5;s8;s9s12;s11;s1;s7;s8;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1066.inp" -scrdir="/scratch/" chk=000249921.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249921 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 R27 R28 1 1 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 12 12 13 14 14 14 15 15 15 6 15 11 4 5 8 6 9 7 11 10 10 16 12 17 13 18 19 14 13 20 21 22 23 24 25 26 27 1.3732 1.4502 1.2092 1.4196 1.4351 1.4304 1.4434 1.4264 1.3767 1.4981 1.3796 1.4181 1.0925 1.3745 1.0893 1.3739 1.0924 1.0839 1.5032 1.4228 1.0904 1.088 1.0976 1.0992 1.0989 1.098 1.094 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 6 4 4 5 3 3 6 3 3 7 1 1 4 5 5 10 3 3 12 4 4 13 6 6 7 2 2 5 8 8 13 9 9 12 11 11 11 22 22 23 1 1 1 25 25 26 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 5 8 8 6 9 9 7 11 11 4 10 10 10 16 16 12 17 17 13 18 18 7 19 19 5 14 14 13 20 20 12 21 21 22 23 24 23 24 24 25 26 27 26 27 27 117.9322 119.033 118.3457 122.6185 118.1039 119.9718 121.922 120.7103 120.1929 119.0948 112.2145 125.6788 122.1067 121.2943 120.5127 118.1927 120.6101 119.1015 120.2785 120.3584 118.202 121.4394 118.7138 122.3954 118.8902 122.5969 122.247 115.1304 120.7511 120.5461 118.7022 119.952 120.9814 119.0654 112.5841 110.5376 111.4262 106.6438 108.2454 107.1374 101.6822 110.2558 110.2576 111.0601 111.105 112.0225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 15 15 6 6 6 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 6 6 3 3 11 11 3 3 7 7 1 1 4 4 5 5 16 16 3 3 17 17 4 4 18 18 2 2 2 5 5 5 8 8 20 20 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 6 6 15 15 15 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 13 4 10 25 26 27 6 9 6 9 7 11 7 11 12 17 12 17 1 10 1 10 13 18 13 18 10 16 10 16 2 14 2 14 7 19 7 19 6 19 6 19 13 20 13 20 12 21 12 21 22 23 24 22 23 24 9 21 9 21 -178.8937 1.1041 179.5455 61.6772 -62.5337 1.1057 -179.4461 -178.2988 1.1494 -2.3011 178.2175 177.0766 -2.4048 -0.9619 177.8984 179.6563 -1.4834 -179.7113 0.2908 0.8519 -179.146 -0.4746 179.689 178.9519 -0.8845 2.091 -178.1148 -178.4219 1.3723 105.9782 -75.8288 -73.5116 104.6814 179.4564 -0.8557 -0.546 179.1419 -0.6562 179.6447 179.5449 -0.1541 0.0894 179.8041 -178.7575 0.9572 -0.4165 179.9767 179.4145 -0.1923 -138.3432 102.5076 -16.5075 43.4568 -75.6924 165.2925 0.6156 -179.77 -179.1043 0.5101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 162 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= 6555 NPrTT= 33762 LenC2= 6098 LenP2D= 20895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.83D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00966 0.01032 0.01645 0.01674 0.01722 0.01846 0.01953 0.01970 0.01993 0.02048 0.02054 0.02085 0.02105 0.02147 0.02189 0.02215 0.02256 0.03087 0.03707 0.06618 0.07463 0.10007 0.10617 0.14274 0.15359 0.15815 0.15991 0.15997 0.16000 0.16015 0.16034 0.16067 0.16211 0.16552 0.16788 0.21995 0.22485 0.22540 0.24014 0.24700 0.24743 0.25217 0.25628 0.26832 0.28044 0.32191 0.33579 0.33679 0.33793 0.33917 0.34222 0.34366 0.34517 0.34533 0.34665 0.34755 0.34988 0.35472 0.35964 0.36317 0.37995 0.38513 0.39327 0.40279 0.40637 0.41590 0.43492 0.47667 0.48016 0.48604 0.49614 0.51521 0.66203 0.85699 RFO step: Lambda=-5.77852732D-08. 1 2 3 0.00112986 0.00000160 0.00000000 0.00000161 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.63782 2.77253 2.40131 2.74307 2.74646 2.71429 2.73086 2.70431 2.65983 2.84339 2.64855 2.67844 2.06922 2.64181 2.06188 2.63841 2.06579 2.06582 2.89153 2.69548 2.07059 2.06949 2.08206 2.08407 2.09235 2.07761 2.09082 2.09100 2.05892 2.07725 2.04128 2.16343 2.08371 2.10096 2.09832 2.07096 2.20862 2.00299 2.00809 2.16762 2.10744 2.14369 2.04862 2.09069 2.12396 2.08805 2.07077 2.10716 2.06415 2.11180 2.08162 2.11931 2.08213 2.09068 2.06760 2.12206 2.10520 2.08794 2.08999 2.08670 2.10071 2.09561 1.97742 1.87738 1.92647 1.91798 1.89740 1.86386 1.83331 1.93807 1.93843 1.91803 1.91780 1.91672 -3.12311 0.00838 3.14043 1.06792 -1.07033 0.01883 3.13895 -3.07193 0.04818 -0.05667 3.04535 3.03030 -0.15086 -0.04172 3.06912 -3.12972 -0.01888 -3.12510 0.02622 0.03793 -3.09394 -0.02009 3.13437 3.09985 -0.02888 0.05241 -3.10971 -3.05418 0.06689 2.71551 -0.50824 -0.46432 2.59512 3.11979 -0.00450 -0.03246 3.12645 -0.00765 3.11701 -3.12823 -0.00358 0.00655 3.13664 -3.10459 0.02551 -0.01661 -3.13918 3.11177 -0.01081 2.67487 0.55148 -1.47585 -0.38562 -2.50901 1.74685 0.02371 -3.13684 -3.10637 0.01626 0.00005 -0.00002 -0.00002 0.00000 -0.00004 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00004 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00009 0.00007 -0.00004 0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00002 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00003 0.00002 -0.00005 -0.00004 0.00002 -0.00002 -0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00011 -0.00002 0.00000 -0.00001 0.00005 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00006 -0.00006 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00007 0.00006 0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00010 0.00017 0.00004 0.00014 -0.00022 -0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00003 0.00000 -0.00003 0.00003 -0.00011 -0.00011 -0.00012 -0.00012 -0.00004 -0.00022 -0.00015 0.00032 0.00035 0.00043 0.00047 0.00011 0.00021 0.00000 0.00010 -0.00008 -0.00014 -0.00016 -0.00021 0.00008 0.00004 0.00015 0.00011 -0.00028 -0.00014 -0.00031 -0.00017 -0.00020 0.00020 -0.00016 0.00023 0.00013 0.00010 0.00019 0.00016 0.00003 0.00005 -0.00012 -0.00009 0.00000 0.00003 -0.00010 -0.00006 0.00004 0.00000 0.00008 0.00004 -0.00257 -0.00281 -0.00290 -0.00295 -0.00319 -0.00328 -0.00008 -0.00004 -0.00011 -0.00007 0.00009 -0.00004 0.00002 0.00004 0.00004 0.00001 -0.00008 -0.00004 0.00001 0.00006 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00004 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00014 0.00000 -0.00004 0.00005 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00002 -0.00014 0.00013 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00004 -0.00005 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00006 -0.00002 -0.00005 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00009 -0.00001 0.00001 0.00004 -0.00012 -0.00003 -0.00002 0.00006 0.00004 -0.00004 -0.00003 -0.00001 0.00010 0.00010 -0.00009 -0.00007 -0.00013 -0.00001 0.00002 -0.00018 -0.00015 -0.00001 -0.00004 0.00017 0.00015 0.00014 0.00015 -0.00004 -0.00003 -0.00001 -0.00001 -0.00004 -0.00004 0.00007 0.00004 0.00010 0.00007 0.00005 0.00001 0.00008 0.00003 0.00046 0.00032 0.00044 0.00029 0.00005 0.00014 0.00004 0.00014 -0.00007 -0.00016 -0.00002 -0.00011 -0.00004 -0.00001 -0.00005 -0.00002 0.00004 -0.00003 0.00007 0.00000 -0.00044 -0.00055 -0.00052 -0.00030 -0.00041 -0.00038 -0.00006 0.00001 -0.00009 -0.00002 0.00013 -0.00007 -0.00001 0.00006 -0.00002 -0.00003 -0.00006 -0.00006 -0.00002 0.00007 -0.00003 0.00004 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00003 -0.00015 -0.00004 0.00000 -0.00001 0.00002 -0.00002 0.00006 0.00001 0.00000 0.00000 0.00014 -0.00002 -0.00004 0.00007 -0.00002 0.00003 -0.00001 0.00004 -0.00007 0.00002 -0.00015 0.00010 0.00005 -0.00002 0.00000 0.00002 0.00001 0.00007 -0.00008 0.00000 0.00002 -0.00002 -0.00002 0.00005 -0.00003 -0.00001 0.00004 -0.00001 0.00002 -0.00005 0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00016 0.00006 0.00019 -0.00034 -0.00005 0.00001 0.00007 0.00005 -0.00006 -0.00006 -0.00001 0.00008 0.00013 -0.00021 -0.00018 -0.00024 -0.00013 -0.00002 -0.00041 -0.00030 0.00031 0.00031 0.00060 0.00061 0.00025 0.00036 -0.00004 0.00007 -0.00009 -0.00015 -0.00020 -0.00025 0.00014 0.00008 0.00025 0.00018 -0.00023 -0.00014 -0.00023 -0.00014 0.00027 0.00052 0.00027 0.00052 0.00017 0.00024 0.00023 0.00030 -0.00004 -0.00011 -0.00014 -0.00020 -0.00004 0.00003 -0.00015 -0.00009 0.00008 -0.00003 0.00015 0.00004 -0.00301 -0.00335 -0.00341 -0.00325 -0.00360 -0.00366 -0.00013 -0.00003 -0.00020 -0.00009 2.63795 2.77246 2.40130 2.74313 2.74644 2.71426 2.73080 2.70426 2.65981 2.84346 2.64852 2.67848 2.06921 2.64185 2.06186 2.63842 2.06580 2.06579 2.89138 2.69544 2.07059 2.06949 2.08208 2.08405 2.09240 2.07762 2.09082 2.09100 2.05907 2.07723 2.04125 2.16350 2.08369 2.10099 2.09830 2.07100 2.20856 2.00302 2.00793 2.16772 2.10749 2.14367 2.04862 2.09071 2.12397 2.08812 2.07070 2.10716 2.06417 2.11178 2.08160 2.11935 2.08211 2.09068 2.06764 2.12205 2.10521 2.08789 2.09003 2.08669 2.10068 2.09565 1.97741 1.87754 1.92653 1.91817 1.89707 1.86380 1.83332 1.93814 1.93848 1.91797 1.91774 1.91671 -3.12303 0.00852 3.14023 1.06775 -1.07057 0.01870 3.13893 -3.07234 0.04788 -0.05636 3.04567 3.03090 -0.15025 -0.04147 3.06949 -3.12976 -0.01881 -3.12519 0.02607 0.03774 -3.09419 -0.01995 3.13445 3.10010 -0.02869 0.05218 -3.10985 -3.05441 0.06675 2.71578 -0.50772 -0.46404 2.59564 3.11996 -0.00426 -0.03222 3.12675 -0.00769 3.11690 -3.12837 -0.00378 0.00651 3.13667 -3.10474 0.02542 -0.01653 -3.13921 3.11191 -0.01077 2.67186 0.54813 -1.47926 -0.38887 -2.51260 1.74319 0.02358 -3.13687 -3.10657 0.01617 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000016 0.006335 0.001130 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.069103e-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 R27 R28 1 1 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 12 12 13 14 14 14 15 15 15 6 15 11 4 5 8 6 9 7 11 10 10 16 12 17 13 18 19 14 13 20 21 22 23 24 25 26 27 1.3959 1.4672 1.2707 1.4516 1.4534 1.4363 1.4451 1.4311 1.4075 1.5047 1.4016 1.4174 1.095 1.398 1.0911 1.3962 1.0932 1.0932 1.5301 1.4264 1.0957 1.0951 1.1018 1.1028 1.1072 1.0994 1.1064 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 6 4 4 5 3 3 6 3 3 7 1 1 4 5 5 10 3 3 12 4 4 13 6 6 7 2 2 5 8 8 13 9 9 12 11 11 11 22 22 23 1 1 1 25 25 26 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 5 8 8 6 9 9 7 11 11 4 10 10 10 16 16 12 17 17 13 18 18 7 19 19 5 14 14 13 20 20 12 21 21 22 23 24 23 24 24 25 26 27 26 27 27 117.9677 119.0179 116.9569 123.9557 119.3879 120.3759 120.2247 118.6574 126.5447 114.763 115.0548 124.1954 120.7472 122.8245 117.3772 119.7879 121.694 119.6367 118.6465 120.7313 118.2672 120.9972 119.2678 121.4273 119.2975 119.7874 118.4649 121.585 120.6189 119.6301 119.7478 119.5593 120.362 120.0697 113.2978 107.5659 110.3787 109.8922 108.7132 106.7911 105.0409 111.0432 111.0641 109.8949 109.8817 109.8201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 15 15 6 6 6 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 6 6 3 3 11 11 3 3 7 7 1 1 4 4 5 5 16 16 3 3 17 17 4 4 18 18 2 2 2 5 5 5 8 8 20 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 6 6 15 15 15 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 4 10 25 26 27 6 9 6 9 7 11 7 11 12 17 12 17 1 10 1 10 13 18 13 18 10 16 10 16 2 14 2 14 7 19 7 19 6 19 6 19 13 20 13 20 12 21 12 21 22 23 24 22 23 24 9 21 9 -178.9408 0.4804 179.9335 61.1874 -61.3253 1.0788 179.8485 -176.0089 2.7608 -3.247 174.486 173.6232 -8.6438 -2.3903 175.8478 -179.3198 -1.0817 -179.055 1.5021 2.1734 -177.2694 -1.1512 179.5861 177.6081 -1.6546 3.0029 -178.1734 -174.9915 3.8323 155.5872 -29.12 -26.6035 148.6893 178.7506 -0.2577 -1.8596 179.1321 -0.4381 178.5916 -179.2346 -0.2049 0.3751 179.7163 -177.8799 1.4613 -0.9514 -179.8617 178.291 -0.6192 153.2588 31.5976 -84.5598 -22.0943 -143.7555 100.0871 1.3587 -179.7278 -177.9817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:14,15,12,13,8,9,7,10,11,5,3,4,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:27OO1C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s3;s4;s6s7;s2s5;s8;s9s12;s11;s1;s7;s8;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.410909 0.000000 3.645805 3.393543 0.000000 2.338314 4.654921 1.419648 0.000000 4.163830 2.378655 1.435149 2.460206 0.000000 1.373171 5.054825 2.455475 1.443397 2.796255 0.000000 3.708841 3.120148 2.443934 2.828185 1.376656 2.407132 0.000000 4.784902 3.685624 1.430408 2.447397 2.513735 3.759196 3.763574 0.000000 2.717524 5.805010 2.464398 1.426396 3.768814 2.509044 4.254539 2.811588 0.000000 2.449228 4.460764 2.846645 2.470517 2.436069 1.379602 1.418129 4.276376 3.775016 0.000000 5.661561 1.209162 2.542902 3.835407 1.498072 4.293812 2.478919 2.961432 5.007017 3.798536 0.000000 4.953978 5.023486 2.436678 2.805171 3.762025 4.248026 4.880256 1.374461 2.421548 5.098298 4.335622 0.000000 4.091339 5.956178 2.830338 2.429601 4.264986 3.758690 5.086024 2.431764 1.373861 4.899884 5.205099 1.422836 0.000000 6.423459 2.379323 3.276188 4.550378 2.533052 5.107858 3.464338 3.389660 5.582098 4.695106 1.503165 4.653272 5.624374 0.000000 1.450150 7.231758 4.870034 3.687957 5.085895 2.419524 4.277796 6.119358 4.164568 2.861701 6.552056 6.386313 5.538034 7.346365 0.000000 4.599450 3.080928 3.439194 3.920515 2.148473 3.386132 1.092487 4.657415 5.346841 2.160671 2.685237 5.860453 6.156543 3.615389 4.925975 0.000000 5.759727 3.166430 2.179073 3.432651 2.746009 4.630342 4.114048 1.089325 3.900690 4.912820 2.595292 2.141401 3.421862 2.866211 7.036654 4.828513 0.000000 2.346717 6.754707 3.440873 2.168125 4.626719 2.718613 4.869379 3.903798 1.092420 4.094199 5.961536 3.424973 2.155582 6.554852 3.690807 5.941451 4.992866 0.000000 2.768513 5.204038 3.930085 3.465490 3.402423 2.163473 2.161332 5.359859 4.669551 1.083950 4.639969 6.162289 5.876944 5.515596 2.593998 2.457992 5.975189 4.811188 0.000000 6.011655 5.574036 3.430602 3.895307 4.654956 5.338209 5.859185 2.145093 3.396771 6.166630 4.981961 1.090378 2.168768 5.148156 7.451720 6.791909 2.477919 4.313036 7.236721 0.000000 4.746718 6.989815 3.918083 3.424825 5.352893 4.652303 6.152031 3.404558 2.147144 5.875951 6.261835 2.170809 1.088028 6.618600 6.155094 7.229089 4.303638 2.503739 6.806979 2.475091 0.000000 6.169052 3.197752 2.990827 4.188671 2.725649 4.945205 3.795771 2.869956 5.020230 4.809401 2.175180 3.963588 4.930317 1.097584 7.216204 4.199975 2.454701 6.000469 5.716314 4.410129 5.860644 0.000000 6.542933 2.997071 3.863586 4.960777 2.929965 5.261936 3.469619 4.244443 6.085736 4.664004 2.151091 5.482515 6.301540 1.099242 7.303193 3.407724 3.877537 6.968074 5.330568 6.057179 7.307422 1.761864 0.000000 7.466667 2.566630 4.158309 5.505680 3.467788 6.140619 4.428117 4.004861 6.462222 5.718890 2.161939 5.216516 6.344609 1.098919 8.408869 4.465458 3.227117 7.478421 6.525443 5.525276 7.291085 1.779769 1.768574 0.000000 1.988297 8.209982 5.628425 4.321506 6.023559 3.255670 5.319014 6.763761 4.466086 3.914051 7.511070 6.831606 5.802364 8.271429 1.097989 6.011064 7.747237 3.745839 3.691091 7.853393 6.246054 8.051412 8.262941 9.336058 0.000000 2.097237 7.071648 5.094699 4.047636 5.144156 2.730437 4.215359 6.386031 4.666467 2.856863 6.556924 6.759936 6.012816 7.524354 1.094040 4.735904 7.237622 4.294704 2.405063 7.827414 6.680643 7.534349 7.504751 8.545400 1.807161 0.000000 2.097056 7.303169 5.108553 4.062661 5.142610 2.736357 4.214037 6.414582 4.691368 2.854747 6.545824 6.795691 6.045559 7.187217 1.093772 4.733921 7.272729 4.317436 2.398909 7.869915 6.716420 7.077577 6.986344 8.271649 1.807427 1.814019 0.000000 0.8677407 0.5050325 0.3392797 -9.92052 -9.91587 -9.91210 -9.90703 -9.90662 -9.90650 -9.90569 -9.90439 -9.90296 -9.89199 -0.99144 -0.98111 -0.80629 -0.75826 -0.72258 -0.68752 -0.67742 -0.66712 -0.64325 -0.57190 -0.56641 -0.55078 -0.49793 -0.48514 -0.46672 -0.45604 -0.43008 -0.42773 -0.41996 -0.40355 -0.39190 -0.38528 -0.37970 -0.37612 -0.36594 -0.36455 -0.35820 -0.33631 -0.32313 -0.31495 -0.31051 -0.30211 -0.28509 -0.28424 -0.23601 -0.22880 -0.20097 -0.18570 -0.06961 -0.05554 -0.04339 0.00052 0.04223 0.04959 0.08334 0.09509 0.10481 0.11195 0.13018 0.13446 0.14335 0.14636 0.14980 0.15403 0.16027 0.16517 0.16929 0.18518 0.19266 0.19835 0.21037 0.21770 0.21866 0.22829 0.23622 0.24763 0.26145 0.27199 0.27892 0.28354 0.29327 0.29795 0.30029 0.30923 0.32040 0.32634 0.33735 0.34768 0.35594 0.35918 0.36253 0.36689 0.37926 0.39249 0.40149 0.40597 0.41111 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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 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 -18.80040 -18.75640 -9.98770 -9.96845 -9.95581 -9.92052 -9.91587 -9.91210 -9.90703 -9.90662 -9.90650 -9.90569 -9.90439 -9.90296 -9.89199 -0.99144 -0.98111 -0.80629 -0.75826 -0.72258 -0.68752 -0.67742 -0.66712 -0.64325 -0.57190 -0.56641 -0.55078 -0.49793 -0.48514 -0.46672 -0.45604 -0.43008 -0.42773 -0.41996 -0.40355 -0.39190 -0.38528 -0.37970 -0.37612 -0.36594 -0.36455 -0.35820 -0.33631 -0.32313 -0.31495 -0.31051 -0.30211 -0.28509 -0.28424 -0.23601 -0.22880 -0.20097 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AuxInfo=1/0/N:14,15,12,13,8,9,7,10,11,5,3,4,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:27OO1C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s3;s4;s6s7;s2s5;s8;s9s12;s11;s1;s7;s8;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.435012 0.000000 3.735172 3.732651 0.000000 2.396938 4.893884 1.451570 0.000000 4.259057 2.403835 1.453363 2.503205 0.000000 1.395876 5.057794 2.500828 1.445109 2.865838 0.000000 3.742300 2.785227 2.460780 2.833596 1.407520 2.432212 0.000000 4.857117 4.343498 1.436340 2.461794 2.550944 3.787782 3.802416 0.000000 2.757177 6.187181 2.501167 1.431062 3.817505 2.493662 4.264256 2.827356 0.000000 2.472218 4.196846 2.874782 2.474602 2.480496 1.401551 1.417367 4.306696 3.776444 0.000000 5.754170 1.270721 2.642070 3.930738 1.504657 4.359910 2.453423 3.156816 5.138480 3.794965 0.000000 5.025094 5.737496 2.475351 2.831241 3.825154 4.275440 4.932484 1.397987 2.439020 5.137403 4.553003 0.000000 4.153036 6.542098 2.879125 2.457500 4.331585 3.773887 5.127099 2.453611 1.396185 4.930529 5.392835 1.426386 0.000000 6.720782 2.410289 3.234432 4.636927 2.648972 5.370899 3.816279 3.139651 5.593949 5.049286 1.530134 4.422226 5.513200 0.000000 1.467162 7.069146 4.953414 3.748750 5.165340 2.453961 4.291451 6.193575 4.223025 2.874894 6.595409 6.468370 5.618163 7.711862 0.000000 4.642749 2.396714 3.442766 3.928532 2.144189 3.424282 1.094985 4.684635 5.359161 2.179440 2.572804 5.905600 6.195485 4.012670 4.948960 0.000000 5.845680 3.984385 2.191695 3.458121 2.799576 4.680500 4.186605 1.091102 3.917382 4.969932 2.845593 2.146483 3.432555 2.464902 7.124661 4.888617 0.000000 2.365590 7.062873 3.479081 2.173637 4.675430 2.691635 4.871866 3.920253 1.093168 4.088428 6.076262 3.439828 2.171725 6.619053 3.743714 5.950263 5.010153 0.000000 2.764972 4.804936 3.967541 3.474988 3.454734 2.181096 2.172649 5.399510 4.671051 1.093184 4.622866 6.206841 5.908990 5.945029 2.568420 2.496294 6.044716 4.800846 0.000000 6.090591 6.378247 3.462388 3.926736 4.709044 5.370519 5.910740 2.160921 3.429075 6.207441 5.204634 1.095711 2.187724 4.812542 7.542064 6.833662 2.462910 4.345195 7.283696 0.000000 4.790267 7.622957 3.974183 3.452338 5.426708 4.658003 6.194292 3.441899 2.166643 5.901816 6.466164 2.190720 1.095129 6.500455 6.222249 7.270710 4.328367 2.512741 6.830260 2.518828 0.000000 6.414323 3.302102 2.996360 4.290656 2.801378 5.150067 4.012425 2.765657 5.090661 5.048744 2.211057 3.888245 4.932646 1.101777 7.492740 4.408281 2.262407 6.104291 5.996636 4.270674 5.868801 0.000000 7.547558 2.539030 4.240383 5.595890 3.456919 6.192397 4.402046 4.230228 6.609232 5.704458 2.139193 5.489624 6.569844 1.102842 8.433284 4.356274 3.538781 7.607491 6.491698 5.836502 7.550027 1.804727 0.000000 7.267366 2.909044 3.594662 5.043457 3.239851 5.932015 4.509002 3.133205 5.854231 5.719298 2.178800 4.313542 5.566099 1.107222 8.339246 4.749122 2.182336 6.925807 6.659967 4.504036 6.489903 1.795167 1.774177 0.000000 2.049021 8.130866 5.769658 4.445022 6.143388 3.325564 5.355217 6.902959 4.606069 3.944721 7.602976 6.987702 5.963813 8.657359 1.099423 6.044228 7.893483 3.889683 3.662707 8.022866 6.397773 8.367943 9.413057 9.256384 0.000000 2.131307 6.907471 5.179264 4.112401 5.221945 2.775763 4.223472 6.457842 4.727972 2.865656 6.595182 6.840004 6.093973 7.851682 1.106414 4.752155 7.321082 4.351148 2.369859 7.911297 6.749417 7.783766 8.560576 8.423916 1.805759 0.000000 2.131638 6.962191 5.182523 4.124045 5.202473 2.777094 4.210319 6.492516 4.763724 2.861662 6.540423 6.892027 6.143660 7.636053 1.106507 4.733059 7.366566 4.391642 2.361720 7.977145 6.808551 7.396118 8.245188 8.382904 1.805690 1.810724 0.000000 0.8285215 0.5017828 0.3188602 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= 171 171 171 171 171 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 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 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= 6555 NPrTT= 33762 LenC2= 6079 LenP2D= 20788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.74D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -651.912385645062 -651.951410687663 -0.039025042601 -652.089042366676 -0.137631679012 -651.467265228335 0.621777138341 -652.095050531998 -0.627785303664 -652.158469286230 -0.063418754232 -652.160184681674 -0.001715395443 -652.160460487293 -0.000275805619 -652.160497090801 -0.000036603508 -652.160505440341 -0.000008349540 -652.160432987905 0.000072452436 -652.160433191022 -0.000000203117 -652.160433198212 -0.000000007190 -652.160433345557 -0.000000147345 -652.160433358037 -0.000000012480 -652.160433358673 -0.000000000636 -652.160433358797 -0.000000000123 -652.160433358797 -0.000000000001 -652.160433359 18 6.497263716951e+02 -3.383107937507e+03 1.149639514835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10883741e+00 2.82082487e-01 1.00983427e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.010837127 -0.002809528 0.000687649 0.039113629 0.022332831 -0.064653702 0.008751475 -0.000697349 0.001407301 -0.005698147 0.005233281 0.000601419 0.005215794 -0.007821577 -0.002708781 -0.000541523 -0.018640175 0.000087716 -0.002475994 0.012620541 -0.000652934 0.009004115 0.011583822 0.000215818 -0.013170808 0.014379257 0.001755204 0.003744368 0.007499578 -0.000476013 -0.032053448 -0.017878770 0.052203491 -0.004155069 -0.016025031 -0.000528000 0.005392314 -0.013642284 -0.001018526 0.012037321 -0.007952059 0.010939117 -0.008003821 -0.011187561 0.000225150 0.002537440 0.000977564 -0.000130242 0.004208512 -0.001172532 -0.000834068 -0.000375944 -0.000168417 -0.000170582 -0.003901996 0.005128761 0.000657570 0.002566762 -0.002846945 -0.000531817 -0.003392429 -0.003652969 0.000064710 -0.004250972 -0.002058151 0.001851525 -0.002452930 0.004788309 0.002614294 0.003072567 0.000430307 -0.002669859 -0.004075774 0.007279761 0.000528035 -0.000487236 0.007147024 -0.004691165 0.000228921 0.007152314 0.005226690 0.064653702 0.012785673 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -652.175043223463 -652.175065673008 -0.000022449545 -652.175065686221 -0.000000013213 -652.175065716032 -0.000000029811 -652.175065740994 -0.000000024962 -652.175065742695 -0.000000001701 -652.175065742820 -0.000000000125 -652.175065742857 -0.000000000037 -652.175065742846 0.000000000012 -652.175065743 9 6.489301054586e+02 -3.356879485701e+03 1.137007451052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 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 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 -18.811063 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13231 0.85938 0.94406 0.89811 1.00891 1.12598 1.29858 0.21183 0.31005 0.47400 1.13254 0.85917 0.97456 0.87502 1.27930 1.06430 1.02030 0.40550 0.27235 0.35020 1.17437 0.81375 0.75073 0.49903 0.90582 0.92078 0.76835 -0.23276 -0.08206 0.20792 1.17430 0.81379 0.74923 0.47492 0.91331 0.90887 0.79879 -0.19465 -0.05688 0.23054 1.17433 0.81386 0.74782 0.47157 0.89351 0.91109 0.80682 -0.07926 -0.17125 0.24292 1.17446 0.81379 0.77610 0.34923 0.75979 0.97182 0.79363 -0.02252 0.01405 0.19977 1.17441 0.81394 0.75500 0.58049 0.92421 0.95405 0.72053 0.11645 0.12952 0.21670 1.17436 0.81397 0.75158 0.55509 0.94667 0.91111 0.76329 0.17382 0.02623 0.24730 1.17437 0.81399 0.75294 0.55966 0.95675 0.91221 0.74526 0.18847 0.05219 0.23414 1.17428 0.81410 0.74289 0.54018 0.92002 0.92250 0.80844 0.06811 0.11734 0.28933 1.17465 0.81381 0.78889 0.38586 0.90926 0.82420 0.71291 0.08826 0.07639 0.14146 1.17441 0.81411 0.75485 0.53561 0.91789 0.93942 0.74732 0.00326 0.13137 0.24559 1.17440 0.81414 0.75337 0.53688 0.91566 0.93842 0.75495 0.00378 0.09874 0.24535 1.17421 0.81424 0.72746 0.71887 0.91323 0.91211 0.90687 0.21501 0.20422 0.20652 1.17435 0.81430 0.74918 0.68908 0.89026 0.77431 0.96967 0.18229 0.10150 0.18632 0.50990 0.21538 0.51961 0.23241 0.51283 0.21172 0.51502 0.23901 0.51612 0.25538 0.51588 0.25195 0.50873 0.24334 0.50465 0.23652 0.50435 0.25983 0.51260 0.23981 0.51109 0.26030 0.51110 0.26125 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.263207 -0.233246 0.274072 0.187782 0.188592 0.169869 -0.385291 -0.363410 -0.389977 -0.397214 0.084301 -0.263822 -0.235676 -0.792734 -0.531267 0.274720 0.247978 0.275449 0.245972 0.228504 0.232170 0.247930 0.258830 0.235821 0.247597 0.228615 0.227642 0.00000 -1.41190149e+00 -3.77925980e-01 4.09206133e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5887 -0.9606 1.0401 3.8579 -81.1560 -79.1723 -91.2731 -18.2857 2.9775 2.5014 2.7111 4.6948 -7.4060 -18.2857 2.9775 2.5014 -62.1265 -29.5670 -63.1439 -43.1129 -16.0476 -5.5958 5.8313 1.4351 -17.2847 4.1439 -2467.7464 -1525.3631 -177.1204 -208.2178 -4.6775 -45.5756 6.8305 -31.0890 -6.7896 -700.7429 -465.8062 -335.5754 26.2835 -11.8563 7.9138 0 -652.1750657 7.374E-9 1.762E-5 2.0156709,3.4904896,-5.5061605,-13.5949452,2.2136924,1.8597587 C01 [X(C13H12O2)] -1.4119015 -0.377926 0.4092061 @ -0.000046466 0.000005825 0.000004593 -0.000000990 -0.000018069 0.000004834 0.000026536 0.000006157 -0.000016768 -0.000042408 -0.000010905 0.000002889 -0.000035450 -0.000000248 0.000002862 0.000062427 0.000006440 -0.000001043 0.000014307 0.000003842 0.000003413 0.000008268 0.000027014 0.000008135 0.000004094 0.000027498 0.000001497 -0.000017838 -0.000003108 -0.000001563 0.000052402 -0.000005117 -0.000003154 -0.000017661 -0.000012075 -0.000000701 0.000013943 -0.000009824 -0.000002437 -0.000064287 0.000043650 -0.000001700 0.000014382 -0.000028404 -0.000001971 -0.000000020 -0.000001148 0.000000118 0.000015516 0.000000171 0.000003421 -0.000004680 0.000000163 0.000000380 0.000009538 -0.000003880 0.000006701 0.000002020 0.000000619 -0.000000249 -0.000003525 0.000001957 -0.000000462 0.000007117 -0.000012512 0.000000088 0.000014804 -0.000007662 -0.000004409 -0.000001589 -0.000021872 -0.000009475 -0.000001681 0.000003117 0.000000628 -0.000005025 0.000005113 0.000000352 -0.000003733 0.000003260 0.000004023 188.13789999999995 AuxInfo=1/0/N:14,15,12,13,8,9,7,10,11,5,3,4,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:27OO1C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s3;s4;s6s7;s2s5;s8;s9s12;s11;s1;s7;s8;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000249921 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:14,15,12,13,8,9,7,10,11,5,3,4,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:27OO1C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s3;s4;s6s7;s2s5;s8;s9s12;s11;s1;s7;s8;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1960.inp" -scrdir="/scratch/" chk=000249921-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 000249921 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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| 0.000083 0.000029 0.010348 0.002905 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.031024e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 918.7668937173 174 408 174 53 53 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 0 188.13789999999995 AuxInfo=1/0/N:14,15,12,13,8,9,7,10,11,5,3,4,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:27OO1C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s3;s4;s6s7;s2s5;s8;s9s12;s11;s1;s7;s8;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.435012 0.000000 3.735172 3.732651 0.000000 2.396938 4.893883 1.451570 0.000000 4.259057 2.403835 1.453363 2.503205 0.000000 1.395875 5.057794 2.500828 1.445109 2.865838 0.000000 3.742299 2.785227 2.460780 2.833596 1.407521 2.432213 0.000000 4.857117 4.343497 1.436340 2.461793 2.550944 3.787782 3.802415 0.000000 2.757178 6.187181 2.501168 1.431062 3.817505 2.493662 4.264256 2.827356 0.000000 2.472218 4.196846 2.874782 2.474602 2.480496 1.401552 1.417367 4.306695 3.776444 0.000000 5.754169 1.270720 2.642070 3.930737 1.504657 4.359910 2.453423 3.156816 5.138480 3.794964 0.000000 5.025094 5.737495 2.475351 2.831240 3.825154 4.275440 4.932483 1.397987 2.439020 5.137403 4.553002 0.000000 4.153035 6.542098 2.879125 2.457499 4.331585 3.773886 5.127099 2.453611 1.396184 4.930529 5.392835 1.426387 0.000000 6.720781 2.410289 3.234431 4.636926 2.648971 5.370899 3.816278 3.139650 5.593949 5.049286 1.530134 4.422225 5.513199 0.000000 1.467162 7.069147 4.953414 3.748750 5.165340 2.453961 4.291451 6.193575 4.223026 2.874894 6.595409 6.468370 5.618163 7.711861 0.000000 4.642748 2.396714 3.442766 3.928532 2.144190 3.424282 1.094985 4.684634 5.359162 2.179439 2.572804 5.905600 6.195485 4.012669 4.948960 0.000000 5.845679 3.984384 2.191695 3.458120 2.799575 4.680499 4.186605 1.091101 3.917382 4.969931 2.845593 2.146482 3.432555 2.464901 7.124660 4.888616 0.000000 2.365590 7.062873 3.479081 2.173637 4.675430 2.691635 4.871867 3.920254 1.093168 4.088429 6.076262 3.439828 2.171724 6.619053 3.743714 5.950263 5.010153 0.000000 2.764971 4.804937 3.967541 3.474988 3.454734 2.181096 2.172649 5.399509 4.671051 1.093184 4.622866 6.206841 5.908989 5.945029 2.568420 2.496294 6.044715 4.800846 0.000000 6.090591 6.378247 3.462388 3.926736 4.709044 5.370519 5.910740 2.160922 3.429075 6.207441 5.204634 1.095711 2.187724 4.812541 7.542064 6.833662 2.462910 4.345194 7.283696 0.000000 4.790267 7.622956 3.974184 3.452338 5.426708 4.658003 6.194292 3.441900 2.166643 5.901816 6.466164 2.190720 1.095129 6.500454 6.222249 7.270710 4.328366 2.512740 6.830260 2.518827 0.000000 6.414323 3.302102 2.996360 4.290656 2.801378 5.150067 4.012425 2.765657 5.090661 5.048744 2.211058 3.888245 4.932646 1.101777 7.492741 4.408281 2.262408 6.104291 5.996636 4.270674 5.868801 0.000000 7.547558 2.539030 4.240383 5.595890 3.456919 6.192397 4.402046 4.230227 6.609232 5.704458 2.139193 5.489623 6.569844 1.102842 8.433284 4.356274 3.538781 7.607491 6.491698 5.836502 7.550027 1.804727 0.000000 7.267366 2.909044 3.594662 5.043457 3.239851 5.932016 4.509002 3.133204 5.854232 5.719298 2.178801 4.313542 5.566099 1.107222 8.339246 4.749122 2.182336 6.925807 6.659967 4.504036 6.489903 1.795167 1.774177 0.000000 2.049021 8.130866 5.769658 4.445023 6.143389 3.325564 5.355217 6.902959 4.606070 3.944722 7.602975 6.987702 5.963812 8.657358 1.099423 6.044228 7.893483 3.889683 3.662707 8.022867 6.397773 8.367944 9.413057 9.256385 0.000000 2.131307 6.907471 5.179264 4.112402 5.221945 2.775763 4.223472 6.457842 4.727972 2.865656 6.595181 6.840004 6.093972 7.851681 1.106414 4.752155 7.321082 4.351149 2.369859 7.911297 6.749417 7.783766 8.560576 8.423916 1.805759 0.000000 2.131638 6.962192 5.182523 4.124045 5.202474 2.777094 4.210320 6.492516 4.763724 2.861663 6.540423 6.892027 6.143659 7.636053 1.106508 4.733060 7.366565 4.391643 2.361721 7.977145 6.808551 7.396118 8.245189 8.382904 1.805690 1.810724 0.000000 C13H12O2 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 0 188.13789999999995 AuxInfo=1/0/N:14,15,12,13,8,9,7,10,11,5,3,4,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:27OO1C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s3;s4;s6s7;s2s5;s8;s9s12;s11;s1;s7;s8;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8285216 0.5017828 0.3188603 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= 6555 NPrTT= 33762 LenC2= 6079 LenP2D= 20788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.74D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -651.933768570874 -652.009046875779 -0.075278304905 -652.055244810661 -0.046197934882 -650.108572106438 1.946672704223 -651.978107690294 -1.869535583856 -652.158571680391 -0.180463990097 -652.172273276669 -0.013701596278 -652.174573465208 -0.002300188539 -652.175083621223 -0.000510156015 -652.175125780496 -0.000042159273 -652.175126177673 -0.000000397177 -652.175080069842 0.000046107831 -652.175080273610 -0.000000203768 -652.175080141991 0.000000131619 -652.175080363736 -0.000000221744 -652.175080370820 -0.000000007084 -652.175080371059 -0.000000000239 -652.175080371132 -0.000000000073 -652.175080371143 -0.000000000010 -652.175080371141 0.000000000002 -652.175080371 20 6.489300785608e+02 -3.356879534888e+03 1.137007482239e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595585. 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= 15225 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= 7.63D-15 1.19D-09 XBig12= 6.65D+02 1.65D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.63D-15 1.19D-09 XBig12= 2.42D+02 2.37D+00. 81 vectors produced by pass 2 Test12= 7.63D-15 1.19D-09 XBig12= 9.45D-01 9.35D-02. 81 vectors produced by pass 3 Test12= 7.63D-15 1.19D-09 XBig12= 4.09D-04 1.85D-03. 57 vectors produced by pass 4 Test12= 7.63D-15 1.19D-09 XBig12= 4.70D-08 1.80D-05. 8 vectors produced by pass 5 Test12= 7.63D-15 1.19D-09 XBig12= 4.06D-12 1.79D-07. 2 vectors produced by pass 6 Test12= 7.63D-15 1.19D-09 XBig12= 1.59D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 391 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.290 1.199 189.384 2.616 1.433 69.730 431.500 26.232 409.342 19.575 9.820 109.935 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1393.200S Fri Feb 2 19:57:00 2018 -18.81106 -18.74161 -9.98379 -9.98104 -9.96414 -9.93131 -9.92589 -9.91646 -9.91586 -9.91509 -9.91375 -9.91139 -9.91091 -9.91001 -9.89484 -0.98760 -0.93677 -0.80197 -0.75462 -0.71950 -0.68627 -0.66848 -0.66667 -0.64577 -0.57365 -0.56542 -0.55039 -0.49919 -0.48590 -0.46230 -0.45775 -0.42773 -0.42718 -0.41589 -0.39885 -0.39115 -0.38780 -0.37576 -0.37317 -0.36446 -0.36087 -0.34831 -0.33438 -0.31915 -0.31438 -0.30731 -0.30301 -0.28795 -0.27800 -0.24001 -0.23127 -0.19689 -0.18953 -0.09205 -0.05160 -0.04933 0.00804 0.02923 0.04574 0.07966 0.08969 0.10235 0.10857 0.12258 0.12847 0.13899 0.14442 0.14668 0.14884 0.15715 0.16503 0.17270 0.18175 0.18982 0.19765 0.20619 0.21844 0.22121 0.22824 0.24432 0.25295 0.25383 0.26506 0.26777 0.28012 0.28208 0.29280 0.30096 0.31137 0.31774 0.32173 0.33874 0.34548 0.34854 0.34953 0.35530 0.36261 0.36964 0.38498 0.39498 0.40180 0.40688 0.41306 0.42134 0.42238 0.42900 0.44271 0.45499 0.46488 0.47208 0.48093 0.49505 0.51017 0.53417 0.56583 0.57892 0.58965 0.59821 0.62015 0.62749 0.64438 0.65985 0.70051 0.71595 0.72654 0.75898 0.76902 0.77904 0.79882 0.82173 0.84498 0.86330 0.89457 0.91943 0.93607 0.95549 0.97538 0.99050 1.00276 1.02331 1.03297 1.04154 1.05898 1.08557 1.09104 1.10917 1.12821 1.14949 1.17137 1.20057 1.20913 1.21953 1.28857 1.31661 1.38724 1.42617 1.49766 1.65569 1.77481 22.25730 22.47335 22.49930 22.53028 22.57159 22.58728 22.61169 22.62482 22.66744 22.71295 22.71746 22.76836 22.79266 41.54224 41.54704 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.263215 -0.233233 0.274241 0.187813 0.188586 0.169872 -0.385408 -0.363418 -0.389888 -0.397379 0.084272 -0.263825 -0.235674 -0.792718 -0.531242 0.274730 0.247971 0.275407 0.246036 0.228491 0.232165 0.247924 0.258830 0.235820 0.247596 0.228609 0.227640 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 O O C C C C C C C C C C C C C -0.263215 -0.233233 0.274241 0.187813 0.188586 0.169872 -0.110678 -0.115447 -0.114482 -0.151343 0.084272 -0.035334 -0.003508 -0.050143 0.172602 0.00000 1.37358875e+00 4.65977621e-01 4.46783159e-01 2.06289744e+02 1.19867796e+00 1.89384454e+02 2.61573065e+00 1.43284888e+00 6.97296590e+01 -4.6670 0.0006 0.0006 0.0007 5.4761 8.0851 54.7389 77.5300 93.1084 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 54.6963 77.5292 93.0989 136.2083 179.4751 192.6819 210.3780 214.3162 233.8387 289.2879 318.8459 347.4194 394.3283 422.4890 462.2287 470.5964 498.0198 550.3319 583.0393 598.4925 634.9971 657.3304 666.8478 698.6062 778.1491 784.2545 801.3035 832.9853 885.1268 919.8809 959.4920 966.6553 973.0123 987.9829 998.7572 1020.6218 1036.7813 1074.8959 1110.1056 1114.2680 1151.9668 1161.0620 1180.5518 1202.9564 1246.5799 1255.9881 1291.6693 1359.3531 1373.9616 1384.6486 1411.6343 1435.0081 1438.8225 1451.5847 1459.5776 1464.8250 1468.6523 1474.2317 1522.7486 1547.2782 1579.8075 1595.6405 1626.7209 2970.1304 2984.5462 3062.7165 3077.3388 3115.0264 3131.6715 3131.9771 3148.8765 3151.5451 3171.5867 3176.5476 3195.1218 3.4911 5.0825 3.2387 3.6457 3.6747 4.0312 3.4964 1.1372 1.2250 3.4403 5.2775 5.7386 4.4053 3.1743 5.9941 3.4040 4.5645 3.7846 4.9590 4.2424 2.6637 4.0977 4.2197 5.6339 1.3949 5.1248 2.9627 1.4540 1.6564 5.6447 2.3108 1.5802 1.5046 2.4608 1.3405 1.7778 2.4157 3.5025 2.4002 1.2592 1.4709 1.5417 1.1193 1.4178 1.9734 2.7992 2.1344 4.8879 1.2190 2.2093 8.4415 1.4569 1.9695 1.3215 1.4932 1.1312 1.0507 1.1127 3.9156 6.9495 6.1533 7.4472 6.6328 1.0324 1.0386 1.1043 1.0933 1.1018 1.0873 1.0998 1.0885 1.0922 1.0945 1.0961 1.0930 0.0062 0.0180 0.0165 0.0399 0.0697 0.0882 0.0912 0.0308 0.0395 0.1696 0.3161 0.4081 0.4036 0.3338 0.7546 0.4442 0.6670 0.6753 0.9932 0.8953 0.6328 1.0432 1.1056 1.6200 0.4976 1.8571 1.1208 0.5944 0.7646 2.8142 1.2534 0.8699 0.8393 1.4152 0.7878 1.0911 1.5299 2.3843 1.7427 0.9212 1.1500 1.2245 0.9191 1.2089 1.8068 2.6017 2.0981 5.3216 1.3558 2.4956 9.9109 1.7676 2.4023 1.6406 1.8742 1.4301 1.3353 1.4249 5.3494 9.8026 9.0483 11.1716 10.3413 5.3657 5.4507 6.1033 6.1001 6.2993 6.2825 6.3564 6.3589 6.3917 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