Gaussian 09 GINC-KIMIK2072 CBGUSER 000148933 EM64L-G09RevD.01 22-Jul-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 188.13789999999995 0 1 AuxInfo=1/0/N:15,14,12,13,11,10,9,4,5,8,3,7,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3/rA:27OOCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1s3;s2s3;s2;s6;s7;s6;s7;s8;s9s11;s8;s10;s13s14;s3;s4;s4;s5;s5;s9;s10;s11;s13;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1950.inp" -scrdir="/scratch/" chk=000148933.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000148933 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 R29 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 3 4 5 6 4 5 16 17 18 19 20 7 9 8 10 11 13 12 21 14 22 12 23 25 15 24 15 26 27 1.4203 1.4335 1.4246 1.3659 1.4847 1.5139 1.0795 1.0821 1.0823 1.0973 1.0964 1.4045 1.3953 1.4152 1.4044 1.4045 1.4043 1.3918 1.0866 1.3952 1.0878 1.3952 1.0881 1.0861 1.3952 1.088 1.3917 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 5 1 1 4 4 5 1 1 3 3 17 2 2 2 3 3 19 2 2 7 6 6 8 7 7 11 6 6 12 7 7 14 8 8 12 9 9 11 8 8 15 10 10 15 13 13 14 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 5 16 5 16 16 17 18 17 18 18 3 19 20 19 20 20 7 9 9 8 10 10 11 13 13 12 21 21 14 22 22 12 23 23 11 25 25 15 24 24 15 26 26 14 27 27 116.8918 112.5763 119.8019 119.2148 119.4945 114.9647 117.4442 117.3899 119.3743 118.242 114.6701 109.0086 111.2827 108.805 108.4435 110.7773 108.5302 121.3513 117.9583 120.6903 119.2658 121.459 119.2752 119.281 119.2808 121.4382 120.0389 120.9505 119.0071 120.6756 121.1398 118.1846 120.683 120.539 118.778 120.0409 120.022 119.9369 120.6824 120.5407 118.7769 120.0533 119.9481 119.9987 120.0328 119.9538 120.0134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 6 6 6 5 5 5 5 16 16 1 1 1 4 4 4 16 16 16 2 2 9 9 2 2 7 7 6 6 10 10 6 6 8 8 7 7 13 13 7 7 11 11 6 6 21 21 7 7 22 22 8 8 23 23 8 8 24 24 10 10 26 26 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 5 5 5 6 6 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 3 19 20 7 9 17 18 17 18 2 19 20 2 19 20 2 19 20 8 10 8 10 12 21 12 21 11 13 11 13 14 22 14 22 12 23 12 23 15 24 15 24 11 25 11 25 15 26 15 26 9 25 9 25 14 27 14 27 13 27 13 27 -150.6051 -31.0474 88.4868 119.9534 -59.9983 5.623 153.4066 -145.0564 2.7271 -126.5807 112.1153 -6.8872 -60.4689 178.2271 59.2246 91.4865 -29.8176 -148.8201 -179.9647 0.0439 -0.0143 179.9943 179.9828 -0.6992 0.0308 179.3488 -0.007 -179.9942 179.9846 -0.0026 -179.9968 -0.0198 0.0118 179.9888 0.012 -179.9515 179.9989 0.0354 -0.0144 179.9916 179.9987 0.0047 -0.0257 179.8314 -179.3569 0.5002 -0.0041 179.9827 -179.9818 0.005 0.0043 -179.8529 179.9684 0.1113 0.0223 -179.9942 -179.9835 -0.0001 -0.013 -179.9964 -179.9998 0.0168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 162 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= 6028 LenP2D= 20500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.21D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00412 0.01739 0.01982 0.02000 0.02006 0.02086 0.02090 0.02092 0.02099 0.02106 0.02155 0.02164 0.02168 0.02171 0.02180 0.02183 0.02281 0.02371 0.03172 0.04442 0.05656 0.05944 0.11152 0.13160 0.14011 0.14567 0.15587 0.15979 0.16000 0.16000 0.16002 0.16004 0.16033 0.16118 0.16174 0.19662 0.22001 0.22036 0.22242 0.22624 0.23422 0.24089 0.24544 0.25053 0.29920 0.30903 0.32442 0.33605 0.34133 0.34301 0.35037 0.35046 0.35103 0.35257 0.35265 0.35336 0.35551 0.35708 0.35873 0.35914 0.36332 0.38572 0.41313 0.41867 0.42283 0.43714 0.44208 0.45008 0.45773 0.45804 0.46498 0.47169 0.50957 0.55366 RFO step: Lambda=-6.06610027D-08. 1 2 0.00078364 0.00000040 0.00000019 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.85427 2.86186 2.78055 2.65827 2.82621 2.85818 2.07315 2.07298 2.07119 2.09561 2.09453 2.72726 2.64579 2.73499 2.70563 2.71315 2.71058 2.70306 2.06650 2.64167 2.06640 2.63413 2.07057 2.07010 2.63978 2.07217 2.70314 2.07029 2.07054 2.04900 1.98669 1.99397 2.11175 2.07258 2.02033 2.00193 2.00304 2.07928 2.08420 2.02626 1.85826 1.91899 1.93107 1.93022 1.92574 1.89959 2.00258 2.16681 2.11380 2.06582 2.13118 2.08618 2.08752 2.06889 2.12678 2.08763 2.11805 2.07750 2.10235 2.07004 2.11080 2.09805 2.07990 2.10523 2.11355 2.07201 2.09763 2.11152 2.07048 2.10118 2.10005 2.09538 2.08775 2.09737 2.09723 2.08859 -3.10808 -1.01655 1.08226 3.12232 -0.02042 0.03149 2.70490 -2.67726 -0.00385 -2.84894 1.35000 -0.75266 -1.64922 2.54972 0.44706 1.07176 -1.01248 -3.11514 3.13980 -0.00076 -0.00068 -3.14124 -3.14037 -0.00106 0.00000 3.13931 0.00114 -3.14073 -3.14147 -0.00015 3.14068 -0.00086 0.00014 -3.14140 -0.00093 3.14138 3.14095 0.00007 0.00016 3.14139 3.14147 -0.00048 0.00024 -3.14153 -3.13913 0.00228 -0.00014 3.14143 3.14140 -0.00021 0.00023 -3.14118 3.14110 -0.00031 -0.00016 3.14147 -3.14138 0.00025 0.00015 -3.14148 -3.14143 0.00013 0.00000 -0.00004 -0.00001 -0.00015 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 -0.00008 -0.00014 -0.00009 -0.00031 0.00000 0.00005 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00001 -0.00004 -0.00007 -0.00001 -0.00006 -0.00003 0.00001 0.00007 -0.00001 0.00002 -0.00001 0.00000 0.00006 -0.00002 -0.00010 0.00000 -0.00001 0.00007 -0.00006 0.00009 0.00003 0.00001 -0.00003 0.00007 0.00001 -0.00009 -0.00004 0.00006 0.00011 -0.00003 -0.00003 -0.00008 0.00001 0.00002 0.00016 -0.00007 -0.00009 0.00009 -0.00006 -0.00003 -0.00003 0.00004 -0.00001 0.00003 0.00008 -0.00011 0.00002 0.00017 -0.00018 -0.00003 0.00010 -0.00007 0.00003 0.00001 -0.00004 -0.00001 0.00007 -0.00007 0.00000 -0.00007 0.00007 -0.00002 -0.00003 0.00006 0.00068 0.00064 0.00062 0.00005 0.00015 0.00023 0.00008 0.00021 0.00006 -0.00024 -0.00023 -0.00021 -0.00031 -0.00030 -0.00027 -0.00028 -0.00026 -0.00024 0.00018 0.00020 0.00008 0.00010 -0.00020 -0.00038 -0.00009 -0.00028 -0.00003 0.00002 -0.00005 0.00000 -0.00007 -0.00004 -0.00004 -0.00001 -0.00001 -0.00010 -0.00006 -0.00016 0.00003 0.00001 0.00008 0.00006 0.00005 0.00013 0.00024 0.00031 0.00005 0.00004 0.00002 0.00001 0.00000 -0.00008 0.00009 0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00008 0.00002 -0.00013 0.00005 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00004 0.00007 0.00002 0.00005 0.00000 0.00004 -0.00001 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00008 -0.00004 -0.00001 -0.00008 0.00005 0.00006 -0.00004 -0.00004 0.00005 0.00002 -0.00002 -0.00003 0.00009 -0.00003 0.00003 -0.00004 -0.00002 -0.00001 0.00007 -0.00006 0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00003 0.00005 -0.00009 0.00004 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00001 -0.00002 -0.00004 0.00005 0.00000 -0.00005 0.00004 0.00040 0.00047 0.00048 -0.00071 -0.00078 -0.00003 0.00009 -0.00012 0.00000 -0.00003 -0.00013 -0.00010 -0.00012 -0.00023 -0.00019 -0.00004 -0.00015 -0.00011 0.00002 0.00002 0.00009 0.00008 -0.00005 -0.00012 -0.00012 -0.00018 0.00004 0.00001 0.00004 0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00013 0.00000 -0.00009 0.00004 -0.00003 0.00003 -0.00006 -0.00001 0.00003 -0.00003 0.00009 0.00003 -0.00004 -0.00001 0.00000 0.00003 0.00010 0.00016 -0.00004 0.00002 0.00002 0.00004 -0.00004 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00005 -0.00022 -0.00006 -0.00043 0.00005 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00009 0.00003 0.00001 -0.00007 0.00003 -0.00007 0.00000 0.00003 0.00008 0.00000 0.00000 0.00000 0.00001 0.00006 0.00000 -0.00009 0.00000 0.00000 0.00015 -0.00010 0.00008 -0.00005 0.00006 0.00003 0.00002 -0.00003 -0.00004 -0.00002 0.00004 0.00009 0.00006 -0.00006 -0.00006 -0.00002 -0.00001 0.00015 0.00000 -0.00016 0.00011 -0.00009 -0.00002 -0.00003 0.00001 0.00002 0.00008 -0.00001 -0.00007 0.00003 0.00014 -0.00017 -0.00003 0.00007 -0.00004 0.00003 -0.00001 -0.00003 0.00002 0.00004 -0.00006 -0.00002 -0.00010 0.00012 -0.00002 -0.00008 0.00010 0.00109 0.00110 0.00110 -0.00066 -0.00063 0.00020 0.00017 0.00009 0.00006 -0.00027 -0.00036 -0.00030 -0.00044 -0.00053 -0.00047 -0.00032 -0.00041 -0.00035 0.00020 0.00022 0.00017 0.00019 -0.00025 -0.00050 -0.00021 -0.00046 0.00001 0.00003 -0.00001 0.00001 -0.00004 -0.00005 -0.00002 -0.00003 -0.00014 -0.00010 -0.00016 -0.00012 0.00000 0.00003 0.00002 0.00005 0.00008 0.00009 0.00033 0.00033 0.00002 0.00003 0.00003 0.00004 0.00009 0.00008 0.00005 0.00004 0.00000 0.00001 -0.00004 -0.00002 0.00000 -0.00002 -0.00002 -0.00003 2.85422 2.86165 2.78049 2.65783 2.82627 2.85822 2.07315 2.07298 2.07119 2.09561 2.09452 2.72735 2.64582 2.73500 2.70556 2.71318 2.71052 2.70306 2.06653 2.64175 2.06640 2.63413 2.07057 2.07011 2.63984 2.07216 2.70305 2.07029 2.07054 2.04915 1.98659 1.99405 2.11170 2.07264 2.02036 2.00195 2.00301 2.07924 2.08418 2.02630 1.85835 1.91905 1.93101 1.93016 1.92572 1.89958 2.00273 2.16681 2.11364 2.06593 2.13109 2.08616 2.08749 2.06890 2.12680 2.08771 2.11804 2.07743 2.10238 2.07017 2.11063 2.09802 2.07997 2.10520 2.11358 2.07200 2.09760 2.11154 2.07053 2.10111 2.10004 2.09527 2.08787 2.09735 2.09715 2.08869 -3.10700 -1.01545 1.08336 3.12166 -0.02105 0.03169 2.70507 -2.67718 -0.00380 -2.84921 1.34964 -0.75296 -1.64966 2.54919 0.44659 1.07144 -1.01289 -3.11549 3.14000 -0.00054 -0.00052 -3.14105 -3.14063 -0.00156 -0.00022 3.13885 0.00115 -3.14070 -3.14148 -0.00014 3.14064 -0.00091 0.00013 -3.14143 -0.00107 3.14128 3.14079 -0.00005 0.00016 3.14142 3.14149 -0.00043 0.00032 -3.14144 -3.13880 0.00262 -0.00013 3.14146 3.14143 -0.00017 0.00033 -3.14109 3.14115 -0.00027 -0.00016 3.14148 -3.14142 0.00022 0.00014 -3.14150 -3.14145 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000016 0.002803 0.000784 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.200262e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 3 4 5 6 4 5 16 17 18 19 20 7 9 8 10 11 13 12 21 14 22 12 23 25 15 24 15 26 27 1.5104 1.5144 1.4714 1.4067 1.4956 1.5125 1.0971 1.097 1.096 1.109 1.1084 1.4432 1.4001 1.4473 1.4318 1.4357 1.4344 1.4304 1.0935 1.3979 1.0935 1.3939 1.0957 1.0954 1.3969 1.0965 1.4304 1.0955 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 5 1 1 4 4 5 1 1 3 3 17 2 2 2 3 3 19 2 2 7 6 6 8 7 7 11 6 6 12 7 7 14 8 8 12 9 9 11 8 8 15 10 10 15 13 13 14 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 5 16 5 16 16 17 18 17 18 18 3 19 20 19 20 20 7 9 9 8 10 10 11 13 13 12 21 21 14 22 22 12 23 23 11 25 25 15 24 24 15 26 26 14 27 27 117.3993 113.8288 114.2462 120.9945 118.7499 115.7566 114.7021 114.7659 119.1341 119.4159 116.096 106.4707 109.9501 110.642 110.5934 110.3371 108.8383 114.7392 124.149 121.1118 118.3629 122.1076 119.5295 119.6059 118.5386 121.8554 119.6125 121.3555 119.0318 120.456 118.6043 120.9397 120.2095 119.1694 120.6211 121.0973 118.7173 120.1853 120.9814 118.63 120.3886 120.3243 120.0564 119.6194 120.1702 120.1626 119.6672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 6 6 6 5 5 5 5 16 16 1 1 1 4 4 4 16 16 16 2 2 9 9 2 2 7 7 6 6 10 10 6 6 8 8 7 7 13 13 7 7 11 11 6 6 21 21 7 7 22 22 8 8 23 23 8 8 24 24 10 10 26 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 5 5 5 6 6 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 3 19 20 7 9 17 18 17 18 2 19 20 2 19 20 2 19 20 8 10 8 10 12 21 12 21 11 13 11 13 14 22 14 22 12 23 12 23 15 24 15 24 11 25 11 25 15 26 15 26 9 25 9 25 14 27 14 27 13 27 13 -178.0801 -58.2441 62.0089 178.896 -1.17 1.8042 154.9792 -153.3957 -0.2208 -163.2322 77.3495 -43.124 -94.4936 146.0882 25.6147 61.4075 -58.0107 -178.4842 179.897 -0.0434 -0.0391 -179.9795 -179.9301 -0.0605 -0.0002 179.8694 0.0653 -179.9504 -179.9927 -0.0085 179.9479 -0.0492 0.0082 -179.989 -0.0534 179.9877 179.9629 0.004 0.0089 179.9884 179.9928 -0.0278 0.0137 -179.9964 -179.8589 0.1309 -0.0081 179.9909 179.989 -0.012 0.0134 -179.9763 179.9717 -0.018 -0.0089 179.9932 -179.9879 0.0141 0.0084 -179.9937 -179.9906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:15,14,12,13,11,10,9,4,5,8,3,7,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3/rA:27OOCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1s3;s2s3;s2;s6;s7;s6;s7;s8;s9s11;s8;s10;s13s14;s3;s4;s4;s5;s5;s9;s10;s11;s13;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.464911 0.000000 1.420255 2.392955 0.000000 1.433467 3.012729 1.484677 0.000000 2.441302 1.424580 1.513904 2.586555 0.000000 4.714352 1.365924 3.605543 4.374928 2.378116 0.000000 5.726467 2.415499 4.446871 5.236736 3.476750 1.404499 0.000000 7.011239 3.693786 5.760638 6.612340 4.653245 2.432818 1.415158 0.000000 5.269615 2.366343 4.405743 5.183843 2.943865 1.395278 2.433071 2.808677 0.000000 5.776333 2.848276 4.407216 5.077063 3.889188 2.450253 1.404390 2.432841 3.724196 0.000000 7.380760 4.154014 6.279129 7.159673 4.950296 2.788695 2.433005 1.404497 2.414105 3.712207 0.000000 6.623053 3.644209 5.709679 6.550031 4.251398 2.414112 2.808827 2.432949 1.391751 4.213145 1.395242 0.000000 8.100292 4.847864 6.771245 7.608989 5.828724 3.712070 2.432854 1.404325 4.212934 2.788753 2.449946 3.723878 0.000000 7.063528 4.243154 5.671609 6.328665 5.241426 3.723990 2.432699 2.808401 4.865712 1.395164 4.212828 5.060753 2.413995 0.000000 8.123332 5.068104 6.734702 7.488854 6.072896 4.213066 2.808640 2.432796 5.060908 2.414173 3.723909 4.865691 1.395246 1.391735 0.000000 2.169421 2.960106 1.079492 2.224346 2.199251 3.996986 4.556400 5.847384 4.936385 4.289548 6.514933 6.130132 6.698327 5.402107 6.510906 0.000000 2.157690 2.858054 2.225162 1.082115 2.782400 4.187113 5.138535 6.476072 4.892922 5.107692 6.938720 6.262488 7.530058 6.397893 7.497490 3.116341 0.000000 2.157223 3.828793 2.212762 1.082286 3.520260 5.168610 5.843360 7.251808 6.113242 5.437313 7.941068 7.450568 8.118509 6.559886 7.821229 2.528728 1.822081 0.000000 3.101861 2.090041 2.132387 3.484969 1.097298 2.520344 3.421981 4.425119 2.962451 3.913690 4.676087 4.064430 5.552341 5.155417 5.858358 2.374982 3.838069 4.316118 0.000000 2.468714 2.058769 2.161403 2.876515 1.096416 2.869576 4.172956 5.220383 2.967162 4.788730 5.255909 4.299022 6.505363 6.163627 6.904165 3.047532 2.843670 3.933072 1.780699 0.000000 4.891016 2.609013 4.300330 4.977269 2.827276 2.164917 3.422267 3.895101 1.086574 4.611539 3.392139 2.141085 5.299395 5.839783 6.124318 5.000847 4.621797 5.995210 2.991520 2.448883 0.000000 5.025491 2.550511 3.676280 4.201392 3.495094 2.713088 2.176164 3.429186 4.102590 1.087812 4.604510 4.872219 3.876152 2.136225 3.386958 3.523873 4.310360 4.442684 3.701361 4.459482 4.811405 0.000000 8.439523 5.241617 7.345204 8.246377 6.003660 3.876606 3.425708 2.170171 3.391402 4.598817 1.088101 2.142990 2.702488 4.863568 4.092176 7.551493 8.017454 9.027044 5.666491 6.270751 4.275638 5.562132 0.000000 9.087311 5.817362 7.777980 8.646770 6.759815 4.598621 3.425530 2.169987 4.863609 3.876607 2.702425 4.092102 1.088044 3.391259 2.142934 7.713102 8.544144 9.186475 6.422101 7.369013 5.931362 4.963783 2.497758 0.000000 7.238273 4.515927 6.465584 7.288927 4.962916 3.398675 3.894931 3.414961 2.151557 5.299240 2.153792 1.086107 4.600765 6.119997 5.831422 6.951859 6.957640 8.247004 4.756500 4.809956 2.462100 5.942916 2.461122 4.786194 0.000000 7.375756 4.890588 5.999872 6.546501 5.826608 4.601185 3.414914 3.894613 5.831732 2.153928 5.299032 6.120195 3.398522 1.086213 2.151381 5.609852 6.690942 6.600012 5.788823 6.809463 6.756661 2.451270 5.934035 4.284842 7.187449 0.000000 9.113705 6.131381 7.712471 8.449854 7.120347 5.299203 3.894786 3.414951 6.120249 3.398660 4.600977 5.831579 2.154007 2.151483 1.086146 7.415569 8.483693 8.709670 6.877169 7.974861 7.191093 4.278878 4.786486 2.461377 6.746571 2.478112 0.000000 1.1839855 0.3567357 0.2830338 -9.94752 -9.91303 -9.91193 -9.90489 -9.90346 -9.90304 -9.90236 -9.90168 -9.90116 -9.89981 -1.02148 -0.98920 -0.80823 -0.75571 -0.71732 -0.68470 -0.68086 -0.64214 -0.60474 -0.57783 -0.56480 -0.55695 -0.52985 -0.48650 -0.47408 -0.46878 -0.45357 -0.43625 -0.43193 -0.41474 -0.40322 -0.38452 -0.38132 -0.37406 -0.35810 -0.35453 -0.34949 -0.33911 -0.31674 -0.30382 -0.30017 -0.28950 -0.27175 -0.25590 -0.23086 -0.23060 -0.22309 -0.18574 -0.07166 -0.03806 -0.00497 0.02924 0.05370 0.05464 0.08687 0.09701 0.10863 0.11518 0.12074 0.12524 0.13369 0.13749 0.14618 0.14973 0.15373 0.16260 0.17616 0.18773 0.20743 0.20852 0.22047 0.22406 0.23090 0.23882 0.25072 0.25920 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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 -18.78259 -18.78000 -9.95882 -9.95786 -9.95498 -9.94752 -9.91303 -9.91193 -9.90489 -9.90346 -9.90304 -9.90236 -9.90168 -9.90116 -9.89981 -1.02148 -0.98920 -0.80823 -0.75571 -0.71732 -0.68470 -0.68086 -0.64214 -0.60474 -0.57783 -0.56480 -0.55695 -0.52985 -0.48650 -0.47408 -0.46878 -0.45357 -0.43625 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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:15,14,12,13,11,10,9,4,5,8,3,7,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3/rA:27OOCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1s3;s2s3;s2;s6;s7;s6;s7;s8;s9s11;s8;s10;s13s14;s3;s4;s4;s5;s5;s9;s10;s11;s13;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.752906 0.000000 1.510412 2.390524 0.000000 1.514434 3.347694 1.495568 0.000000 2.532753 1.471406 1.512486 2.618018 0.000000 4.956655 1.406695 3.711390 4.642611 2.459440 0.000000 6.146397 2.400170 4.778937 5.611373 3.751364 1.443205 0.000000 7.419978 3.728762 6.116520 6.956708 4.940721 2.482344 1.447295 0.000000 5.327772 2.479957 4.356889 5.304277 2.873662 1.400091 2.476134 2.855170 0.000000 6.353756 2.793637 4.892792 5.587086 4.264635 2.515813 1.431759 2.487414 3.792927 0.000000 7.658365 4.246609 6.518889 7.406738 5.144815 2.842278 2.491814 1.435738 2.459410 3.796441 0.000000 6.748430 3.766572 5.780502 6.698668 4.303658 2.446523 2.852625 2.453230 1.430398 4.284190 1.393923 0.000000 8.621065 4.876978 7.249566 8.025497 6.205525 3.787249 2.477035 1.434380 4.289294 2.838281 2.508504 3.774489 0.000000 7.707732 4.191535 6.240342 6.864277 5.662533 3.787579 2.456236 2.854175 4.932333 1.397913 4.289763 5.122552 2.450709 0.000000 8.748167 5.062677 7.305679 7.990958 6.505002 4.288658 2.845857 2.464071 5.134099 2.453470 3.783850 4.917279 1.396909 1.430438 0.000000 2.201327 2.724620 1.097066 2.240228 2.221093 4.058894 4.949837 6.324096 4.851006 4.869359 6.853805 6.232569 7.356234 6.144519 7.286030 0.000000 2.210287 3.467892 2.244446 1.096973 2.829022 4.579186 5.540353 6.795972 5.139412 5.618611 7.176336 6.462083 7.873090 6.872207 7.909814 3.167196 0.000000 2.210307 4.100961 2.246809 1.096027 3.570337 5.455949 6.267287 7.664991 6.258117 6.012505 8.251209 7.642392 8.622925 7.192475 8.425785 2.561563 1.860742 0.000000 2.944882 2.123274 2.167324 3.474687 1.108951 2.740739 4.081048 5.118350 2.812030 4.756802 5.137393 4.172566 6.434691 6.127643 6.857240 2.574506 3.804000 4.388249 0.000000 2.680034 2.131521 2.163642 2.727307 1.108375 2.777974 4.120537 5.166358 2.857169 4.785484 5.190151 4.223486 6.481753 6.159230 6.897678 3.122070 2.532118 3.801232 1.803341 0.000000 4.771888 2.768354 4.063076 5.000404 2.560891 2.179326 3.475174 3.948346 1.093545 4.691217 3.436479 2.181761 5.382611 5.916487 6.206870 4.674763 4.840480 6.030141 2.314847 2.348929 0.000000 5.610905 2.426616 4.139367 4.759160 3.816851 2.734977 2.178248 3.470858 4.129107 1.093493 4.666855 4.913835 3.931725 2.172950 3.451844 4.028843 4.905885 5.066496 4.425925 4.442189 4.848678 0.000000 8.723751 5.342069 7.608084 8.486060 6.217394 3.937977 3.480614 2.189834 3.455376 4.673763 1.095699 2.167830 2.739327 4.927539 4.130550 7.940272 8.220874 9.336322 6.163358 6.217829 4.341177 5.621995 0.000000 9.577111 5.852792 8.240255 9.028968 7.116626 4.662081 3.466904 2.183375 4.922847 3.934819 2.729668 4.116611 1.096543 3.448936 2.168753 8.375853 8.833159 9.664861 7.276182 7.326578 5.995211 5.028249 2.501897 0.000000 7.252500 4.652947 6.450368 7.356469 4.940131 3.429045 3.947941 3.449554 2.179870 5.379580 2.162996 1.095450 4.667474 6.194667 5.897315 6.963155 7.079968 8.356976 4.676854 4.726324 2.487447 5.990162 2.502821 4.827071 0.000000 8.099482 4.837231 6.634336 7.150562 6.281640 4.677515 3.450285 3.949667 5.910066 2.165290 5.385296 6.193686 3.437423 1.095549 2.189847 6.432753 7.219501 7.317867 6.809055 6.834661 6.846443 2.508846 6.005158 4.347469 7.272917 0.000000 9.782258 6.129243 8.329332 8.974790 7.581198 5.384337 3.941484 3.457336 6.204592 3.440156 4.671316 5.893859 2.165631 2.190474 1.095681 8.265968 8.892574 9.349123 7.938061 7.978547 7.284162 4.351864 4.834466 2.502140 6.824447 2.514217 0.000000 1.2295281 0.3169659 0.2568646 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 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= 5960 LenP2D= 20134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.35D-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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -651.902801036751 -651.968714698780 -0.065913662030 -652.063142358073 -0.094427659293 -651.834148695803 0.228993662270 -652.069324303354 -0.235175607551 -652.095022418984 -0.025698115630 -652.095217841050 -0.000195422066 -652.095249111983 -0.000031270933 -652.095423083593 -0.000173971610 -652.095422201080 0.000000882514 -652.095423568554 -0.000001367474 -652.095423593506 -0.000000024952 -652.095423621685 -0.000000028179 -652.095423624353 -0.000000002668 -652.095423624477 -0.000000000124 -652.095423624468 0.000000000009 -652.095423624464 0.000000000003 -652.095423624 17 6.500800058341e+02 -3.354279698416e+03 1.135023764760e+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= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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. -5.57295101e-01 2.06055923e-01 2.01805923e-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 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 0.063176610 -0.024048597 0.025146714 0.001290185 0.034583053 -0.019918229 -0.042404551 -0.006095783 -0.004403016 -0.014861953 0.017816367 -0.025536417 0.013371334 -0.001589569 0.012820178 -0.002792568 -0.036107235 0.001244895 0.009791040 0.012458812 -0.003672603 -0.008958469 -0.008095218 0.000577712 0.012855855 0.002546478 -0.001663062 0.001412759 0.025498546 -0.000137161 -0.002194450 -0.023984918 0.001098599 -0.022265349 -0.006051022 0.003545448 -0.016137507 0.017158373 0.002116191 0.022826932 0.008282941 -0.003471210 -0.023475502 -0.011291378 0.003745097 0.003219553 0.009072238 0.010141036 -0.001443497 -0.006635777 -0.007577012 0.006211927 0.009096385 0.000174359 -0.005752079 -0.003316409 0.005636707 0.008555587 -0.004403332 0.000573510 0.006509595 -0.001127469 -0.001050562 0.005951691 -0.002616093 -0.001460237 -0.005916348 0.000185469 0.000944283 -0.003861555 -0.004816865 0.000630472 -0.000821612 -0.006204068 0.000120505 0.001231204 0.006227580 -0.000339770 -0.005518832 0.003457491 0.000713571 0.063176610 0.014312557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -652.123702221806 -652.123723646495 -0.000021424689 -652.123723483692 0.000000162803 -652.123723746323 -0.000000262631 -652.123723760696 -0.000000014373 -652.123723763727 -0.000000003031 -652.123723763931 -0.000000000205 -652.123723763970 -0.000000000038 -652.123723763978 -0.000000000008 -652.123723764 9 6.489059252591e+02 -3.306108213326e+03 1.111664975807e+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= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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 -18.801633 -18.785153 -9.969404 -9.969263 -9.969111 -9.958885 -9.918292 -9.917701 -9.910226 -9.908398 -9.907184 -9.905992 -9.905917 -9.904064 -9.901875 -0.980352 -0.969585 -0.794118 -0.746239 -0.714588 -0.680386 -0.673245 -0.644450 -0.612964 -0.570419 -0.561597 -0.546132 -0.530972 -0.482890 -0.471638 -0.460792 -0.450838 -0.433485 -0.426647 -0.406981 -0.396960 -0.382708 -0.377839 -0.359545 -0.356724 -0.353025 -0.343923 -0.335347 -0.313567 -0.308032 -0.299027 -0.286669 -0.283180 -0.278599 -0.233806 -0.225938 -0.223402 -0.184346 -0.066531 -0.042948 -0.002838 0.002070 0.024279 0.049022 0.079955 0.088399 0.090990 0.104111 0.109099 0.115395 0.128027 0.134731 0.136280 0.142794 0.146605 0.159018 0.163247 0.169779 0.184903 0.199762 0.207518 0.222445 0.230814 0.236935 0.247767 0.251274 0.260287 0.264524 0.273530 0.278173 0.292304 0.298538 0.303079 0.319842 0.323386 0.332139 0.333944 0.338487 0.350975 0.353703 0.355280 0.361637 0.369521 0.376037 0.383190 0.394017 0.395867 0.398785 0.403378 0.407942 0.419944 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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 1.13277 0.85892 0.98073 0.96380 1.02353 1.17604 1.09735 0.32599 0.40458 0.33230 1.13232 0.85937 0.94236 0.90843 0.95608 1.16615 1.30973 0.16101 0.38059 0.46314 1.17441 0.81401 0.76338 0.53302 0.75612 0.87826 0.93033 0.01502 0.08955 0.10119 1.17442 0.81422 0.76738 0.59989 0.84254 0.86549 0.88330 0.13296 0.16362 0.10658 1.17440 0.81412 0.75036 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0.24640 0.51614 0.25925 0.51617 0.25624 0.51614 0.25701 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 -0.296023 -0.279189 -0.055284 -0.350395 -0.305720 0.244082 0.142453 0.434770 -0.387415 -0.372995 -0.453168 -0.241602 -0.421522 -0.236483 -0.238479 0.250556 0.223776 0.228284 0.226301 0.218619 0.248832 0.266248 0.237620 0.237690 0.224604 0.227587 0.226850 0.00000 -3.08077780e-01 1.58752169e-01 -2.01749428e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7831 0.4035 -0.5128 1.0193 -90.7668 -77.0673 -90.1805 5.0402 -2.4648 -0.7351 -4.7620 8.9376 -4.1757 5.0402 -2.4648 -0.7351 -135.1833 -4.5440 -17.8644 -3.5059 33.4237 -27.2523 22.6467 -1.5953 -4.5767 -1.7339 -4546.7609 -1046.9884 -156.5677 223.9443 -86.9195 48.8457 24.8618 3.4098 33.3205 -781.0408 -711.9536 -247.3994 -4.2068 5.2060 26.8364 0 -652.1237238 5.888E-9 3.405E-5 -3.5404044,6.6449009,-3.1044965,3.7472997,-1.8325425,-0.5465247 C01 [X(C13H12O2)] -0.3080778 0.1587522 -0.2017494 @ -0.000017853 0.000026729 -0.000038164 -0.000120741 -0.000108761 -0.000010301 -0.000003235 0.000009675 0.000028185 0.000030399 -0.000048717 0.000016561 -0.000011123 0.000008060 0.000004635 0.000192886 0.000095785 0.000008521 -0.000043648 0.000014333 -0.000001758 -0.000030454 0.000028803 0.000001939 -0.000023022 0.000009121 0.000006390 0.000027735 -0.000041988 0.000000593 -0.000000623 -0.000019120 -0.000002577 -0.000011525 0.000003717 -0.000000719 0.000017951 -0.000021141 -0.000000821 -0.000045395 0.000010262 -0.000000280 0.000025542 0.000038690 0.000001988 0.000001794 -0.000000328 -0.000000239 -0.000004975 -0.000005392 -0.000003541 0.000004885 -0.000002464 0.000003628 0.000000937 -0.000009401 -0.000004565 0.000000566 -0.000001769 -0.000007011 0.000008001 -0.000005858 -0.000013116 -0.000000706 0.000011245 0.000001652 -0.000002527 0.000001468 0.000002040 -0.000003286 0.000007349 0.000002000 -0.000003917 -0.000001752 0.000000719 0.000016564 0.000004015 0.000001721 -0.000004228 -0.000002563 0.000002521 188.13789999999995 AuxInfo=1/0/N:15,14,12,13,11,10,9,4,5,8,3,7,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3/rA:27OOCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1s3;s2s3;s2;s6;s7;s6;s7;s8;s9s11;s8;s10;s13s14;s3;s4;s4;s5;s5;s9;s10;s11;s13;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000148933 EM64L-G09RevD.01 22-Jul-2017 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:15,14,12,13,11,10,9,4,5,8,3,7,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3/rA:27OOCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1s3;s2s3;s2;s6;s7;s6;s7;s8;s9s11;s8;s10;s13s14;s3;s4;s4;s5;s5;s9;s10;s11;s13;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17271.inp" -scrdir="/scratch/" chk=000148933-Freq.chk nprocshared=8 mem=21GB #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 000148933 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| 0.000195 0.000040 0.026333 0.007278 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.976820e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 893.4136003241 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:15,14,12,13,11,10,9,4,5,8,3,7,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3/rA:27OOCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1s3;s2s3;s2;s6;s7;s6;s7;s8;s9s11;s8;s10;s13s14;s3;s4;s4;s5;s5;s9;s10;s11;s13;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.752906 0.000000 1.510412 2.390524 0.000000 1.514433 3.347694 1.495567 0.000000 2.532754 1.471406 1.512485 2.618019 0.000000 4.956655 1.406695 3.711390 4.642611 2.459439 0.000000 6.146397 2.400170 4.778937 5.611373 3.751364 1.443205 0.000000 7.419979 3.728762 6.116520 6.956708 4.940722 2.482344 1.447295 0.000000 5.327772 2.479958 4.356889 5.304277 2.873662 1.400090 2.476134 2.855170 0.000000 6.353756 2.793637 4.892792 5.587086 4.264635 2.515814 1.431759 2.487415 3.792927 0.000000 7.658365 4.246610 6.518889 7.406738 5.144815 2.842278 2.491814 1.435737 2.459410 3.796440 0.000000 6.748431 3.766573 5.780503 6.698668 4.303658 2.446523 2.852625 2.453229 1.430399 4.284190 1.393923 0.000000 8.621065 4.876978 7.249566 8.025497 6.205525 3.787249 2.477034 1.434379 4.289293 2.838281 2.508503 3.774488 0.000000 7.707732 4.191535 6.240342 6.864277 5.662532 3.787579 2.456236 2.854175 4.932333 1.397913 4.289763 5.122552 2.450709 0.000000 8.748167 5.062677 7.305679 7.990958 6.505002 4.288659 2.845857 2.464071 5.134098 2.453470 3.783849 4.917278 1.396909 1.430438 0.000000 2.201327 2.724619 1.097066 2.240228 2.221092 4.058894 4.949837 6.324096 4.851005 4.869358 6.853805 6.232568 7.356233 6.144518 7.286029 0.000000 2.210287 3.467892 2.244446 1.096973 2.829023 4.579185 5.540352 6.795972 5.139411 5.618610 7.176335 6.462083 7.873090 6.872207 7.909814 3.167196 0.000000 2.210306 4.100961 2.246809 1.096026 3.570337 5.455949 6.267287 7.664992 6.258117 6.012505 8.251209 7.642392 8.622925 7.192474 8.425785 2.561563 1.860743 0.000000 2.944882 2.123274 2.167324 3.474687 1.108950 2.740739 4.081048 5.118350 2.812030 4.756802 5.137394 4.172566 6.434691 6.127643 6.857240 2.574505 3.804000 4.388249 0.000000 2.680034 2.131521 2.163641 2.727307 1.108375 2.777973 4.120537 5.166358 2.857169 4.785483 5.190152 4.223487 6.481752 6.159230 6.897678 3.122069 2.532118 3.801232 1.803340 0.000000 4.771889 2.768355 4.063076 5.000404 2.560892 2.179325 3.475173 3.948346 1.093545 4.691217 3.436480 2.181762 5.382611 5.916486 6.206870 4.674762 4.840479 6.030141 2.314846 2.348929 0.000000 5.610906 2.426616 4.139367 4.759160 3.816850 2.734978 2.178248 3.470859 4.129107 1.093493 4.666855 4.913835 3.931725 2.172949 3.451844 4.028843 4.905885 5.066496 4.425925 4.442189 4.848678 0.000000 8.723752 5.342069 7.608084 8.486060 6.217394 3.937977 3.480614 2.189834 3.455376 4.673764 1.095699 2.167829 2.739327 4.927539 4.130550 7.940272 8.220873 9.336322 6.163358 6.217829 4.341177 5.621996 0.000000 9.577112 5.852792 8.240255 9.028968 7.116626 4.662081 3.466904 2.183376 4.922848 3.934819 2.729668 4.116611 1.096543 3.448936 2.168753 8.375853 8.833159 9.664862 7.276182 7.326578 5.995212 5.028250 2.501898 0.000000 7.252500 4.652948 6.450368 7.356469 4.940131 3.429045 3.947940 3.449554 2.179870 5.379580 2.162997 1.095450 4.667473 6.194667 5.897315 6.963154 7.079968 8.356976 4.676854 4.726325 2.487447 5.990162 2.502821 4.827071 0.000000 8.099482 4.837232 6.634337 7.150561 6.281640 4.677516 3.450285 3.949667 5.910066 2.165291 5.385296 6.193686 3.437423 1.095550 2.189847 6.432753 7.219501 7.317867 6.809055 6.834661 6.846443 2.508846 6.005158 4.347469 7.272917 0.000000 9.782259 6.129243 8.329333 8.974790 7.581198 5.384338 3.941484 3.457336 6.204592 3.440156 4.671316 5.893859 2.165632 2.190475 1.095681 8.265968 8.892574 9.349123 7.938062 7.978548 7.284162 4.351865 4.834467 2.502140 6.824448 2.514217 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:15,14,12,13,11,10,9,4,5,8,3,7,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3/rA:27OOCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1s3;s2s3;s2;s6;s7;s6;s7;s8;s9s11;s8;s10;s13s14;s3;s4;s4;s5;s5;s9;s10;s11;s13;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2295283 0.3169659 0.2568646 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= 5960 LenP2D= 20134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.35D-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= 169 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -651.947304666006 -651.997408367821 -0.050103701815 -652.076559334598 -0.079150966777 -651.760775545546 0.315783789052 -652.089243272390 -0.328467726844 -652.123167761090 -0.033924488700 -652.123688053996 -0.000520292906 -652.123762035783 -0.000073981787 -652.123764462267 -0.000002426485 -652.123722894344 0.000041567923 -652.123722996385 -0.000000102040 -652.123723180736 -0.000000184351 -652.123723252613 -0.000000071877 -652.123723263410 -0.000000010798 -652.123723263629 -0.000000000219 -652.123723263677 -0.000000000048 -652.123723263665 0.000000000012 -652.123723264 17 6.489059229793e+02 -3.306108135173e+03 1.111664888606e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699681. IVT= 112156 IEndB= 112156 NGot= 2818572288 MDV= 2702552208 LenX= 2702552208 LenY= 2702521491 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= 2818571840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595592. 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= 4.49D+02 1.29D+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= 1.25D+02 2.08D+00. 81 vectors produced by pass 2 Test12= 7.63D-15 1.19D-09 XBig12= 6.39D-01 8.31D-02. 81 vectors produced by pass 3 Test12= 7.63D-15 1.19D-09 XBig12= 2.44D-04 1.32D-03. 58 vectors produced by pass 4 Test12= 7.63D-15 1.19D-09 XBig12= 5.01D-08 2.33D-05. 6 vectors produced by pass 5 Test12= 7.63D-15 1.19D-09 XBig12= 4.81D-12 1.92D-07. 2 vectors produced by pass 6 Test12= 7.63D-15 1.19D-09 XBig12= 1.39D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 390 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.213 11.502 173.141 -1.013 0.802 73.670 360.138 31.117 376.861 -8.554 4.116 116.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT970.300S 2017-07-22T15:08:10.000+02:00 -18.80164 -18.78515 -9.96941 -9.96926 -9.96911 -9.95888 -9.91829 -9.91770 -9.91023 -9.90840 -9.90719 -9.90599 -9.90592 -9.90407 -9.90188 -0.98035 -0.96958 -0.79412 -0.74624 -0.71459 -0.68039 -0.67325 -0.64445 -0.61296 -0.57042 -0.56160 -0.54613 -0.53097 -0.48289 -0.47164 -0.46079 -0.45084 -0.43348 -0.42665 -0.40698 -0.39696 -0.38271 -0.37784 -0.35955 -0.35673 -0.35303 -0.34392 -0.33535 -0.31357 -0.30804 -0.29903 -0.28667 -0.28318 -0.27860 -0.23381 -0.22594 -0.22340 -0.18435 -0.06653 -0.04295 -0.00284 0.00207 0.02428 0.04902 0.07996 0.08840 0.09099 0.10411 0.10910 0.11540 0.12803 0.13473 0.13628 0.14279 0.14660 0.15902 0.16325 0.16978 0.18490 0.19976 0.20752 0.22244 0.23081 0.23693 0.24775 0.25126 0.26027 0.26452 0.27353 0.27817 0.29232 0.29853 0.30307 0.31983 0.32340 0.33214 0.33395 0.33847 0.35098 0.35370 0.35526 0.36164 0.36952 0.37603 0.38318 0.39402 0.39587 0.39877 0.40338 0.40794 0.41993 0.42267 0.42510 0.44305 0.45798 0.46432 0.47491 0.48529 0.50203 0.50846 0.56671 0.57595 0.58527 0.60121 0.62662 0.63093 0.64018 0.66009 0.71979 0.72623 0.73418 0.76555 0.77635 0.78198 0.81182 0.83968 0.84625 0.87921 0.89127 0.92172 0.93948 0.96095 0.96830 0.98659 0.99900 1.00291 1.03219 1.04079 1.07618 1.08475 1.13527 1.14269 1.15823 1.17188 1.20270 1.22867 1.27016 1.30317 1.30833 1.35577 1.43912 1.47778 1.59396 1.79283 22.25683 22.40802 22.47328 22.53969 22.56284 22.57431 22.60102 22.61306 22.65764 22.69101 22.72152 22.76198 22.79040 41.46263 41.55545 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 -0.296030 -0.279176 -0.055252 -0.350398 -0.305707 0.243923 0.142479 0.434776 -0.387340 -0.373047 -0.453177 -0.241577 -0.421511 -0.236444 -0.238479 0.250524 0.223775 0.228283 0.226300 0.218634 0.248832 0.266278 0.237621 0.237689 0.224596 0.227580 0.226850 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 -0.296030 -0.279176 0.195273 0.101660 0.139226 0.243923 0.142479 0.434776 -0.138508 -0.106770 -0.215556 -0.016981 -0.183822 -0.008864 -0.011629 0.00000 -3.12934132e-01 -1.60202846e-01 1.93076179e-01 1.95212678e+02 1.15018249e+01 1.73141008e+02 -1.01348435e+00 8.01883839e-01 7.36701733e+01 -9.4718 -0.0002 0.0005 0.0005 1.9631 7.4122 36.9798 51.2637 87.1345 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 36.9383 51.2167 87.1091 107.5207 145.9925 184.0818 221.5888 246.2415 262.0508 378.8207 409.2242 419.9242 464.2672 471.8709 502.0030 530.9744 573.4075 603.2175 641.8584 705.5839 742.0811 758.7035 782.3619 782.8778 799.2115 808.6279 850.9190 865.2266 892.1663 901.5036 951.3669 962.7103 975.7884 978.8190 995.4179 1022.3797 1029.0251 1060.8148 1086.2721 1098.4382 1113.5430 1140.6645 1147.2847 1171.2180 1185.5425 1211.7899 1231.8546 1237.4551 1239.5642 1268.2749 1349.9096 1375.3236 1404.4362 1413.9342 1427.5556 1440.5174 1453.6630 1474.2165 1485.9663 1516.7244 1583.9197 1597.3011 1636.1709 2967.8965 3030.9794 3072.7029 3115.5721 3121.9955 3128.9219 3136.1430 3149.8685 3155.3052 3169.9847 3174.0315 3182.5948 5.5990 3.5268 4.0872 3.3655 4.6843 3.9993 5.8690 4.3825 4.3678 5.0261 2.1784 3.1133 5.1685 3.2996 6.9029 6.1849 3.2562 6.7404 3.2433 6.4243 1.3259 7.4840 3.5299 1.9080 4.2752 1.9145 4.9521 1.4433 1.5828 1.2319 5.1279 1.3421 1.4194 1.7209 1.3287 2.5483 1.4359 3.1171 2.2840 1.3708 1.3326 1.5522 1.4348 1.0768 1.2672 1.3274 1.7588 1.4865 2.1948 1.7919 1.3367 2.2669 3.1175 1.9997 5.3455 2.4842 2.4907 1.2075 1.1503 3.8804 7.0456 5.6748 6.9737 1.0558 1.1069 1.0531 1.0920 1.0861 1.0861 1.0901 1.0940 1.0961 1.0960 1.0973 1.1192 0.0045 0.0055 0.0183 0.0229 0.0588 0.0798 0.1698 0.1566 0.1767 0.4250 0.2149 0.3235 0.6564 0.4329 1.0249 1.0274 0.6308 1.4451 0.7872 1.8844 0.4302 2.5382 1.2730 0.6890 1.6089 0.7376 2.1126 0.6366 0.7423 0.5899 2.7346 0.7329 0.7963 0.9714 0.7757 1.5694 0.8958 2.0667 1.5879 0.9745 0.9736 1.1899 1.1127 0.8703 1.0493 1.1484 1.5725 1.3411 1.9869 1.6982 1.4351 2.5264 3.6229 2.3555 6.4183 3.0372 3.1010 1.5462 1.4965 5.2594 10.4144 8.5305 10.9995 5.4792 5.9911 5.8581 6.2450 6.2370 6.2648 6.3172 6.3949 6.4297 6.4888 6.5135 6.6794 0.4869 1.8421 1.7150 5.8828 5.3090 1.0150 9.8735 3.9505 0.5476 4.6980 0.3551 6.6542 7.6091 0.0571 0.3386 2.9138 10.8840 3.2283 0.8347 9.7706 1.2651 8.7566 22.3589 73.9351 34.4762 69.4989 2.3384 0.3206 3.6309 6.4604 23.9747 0.5292 7.9849 14.4405 0.0095 24.4828 0.2219 100.5939 60.4242 6.2575 9.8990 2.3147 6.3230 2.2529 12.6522 26.4840 30.0199 10.1038 99.5904 35.2218 24.9289 17.4953 27.4149 1.3264 27.0192 4.1128 34.6835 5.4931 5.9369 27.5240 72.6219 5.5905 4.3727 33.4497 26.4342 22.2640 14.6829 1.0565 1.1158 15.2367 30.3564 33.6265 20.0223 12.1241 27.3594 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 -0.02 -0.02 0.29 0.01 0.03 -0.26 0.03 0.04 -0.03 -0.22 -0.07 0.07 0.01 0.04 -0.14 0.01 0.02 -0.15 0.02 0.01 -0.07 0.02 -0.01 0.07 0.00 0.02 -0.11 0.03 0.01 -0.11 0.01 -0.01 0.11 0.00 0.00 0.02 0.04 -0.02 0.17 0.04 -0.01 -0.01 0.05 -0.02 0.14 0.19 0.11 -0.09 -0.41 -0.15 0.05 -0.23 -0.08 0.08 0.09 0.05 -0.13 -0.08 0.03 -0.11 -0.01 0.03 -0.18 0.03 0.02 -0.22 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