Gaussian 09 GINC-KIMIK2035 CBGUSER 000257962 EM64L-G09RevD.01 22-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 164.11649999999997 0 1 AuxInfo=1/0/N:12,11,13,9,10,5,6,4,7,8,3,2,1/E:(4,5)(6,7)/CRV:1.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3/rA:27OOC3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;s1;s1;s3;s3;s4;s2;s5s8;s6s8;s7;s7;s2;s4;s4;s5;s6;s9;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31088.inp" -scrdir="/scratch/" chk=000257962.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 000257962 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 13 13 13 3 4 8 13 5 6 7 14 15 9 16 10 17 11 12 9 10 18 19 20 21 22 23 24 25 26 27 1.3825 1.4591 1.3838 1.4459 1.4078 1.403 1.5119 1.1047 1.1059 1.393 1.0883 1.3934 1.0857 1.4916 1.3347 1.403 1.4072 1.0859 1.0886 1.099 1.1043 1.0964 1.0781 1.0796 1.0936 1.0936 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 8 1 1 5 1 1 1 7 7 14 3 3 9 3 3 10 4 4 11 2 2 9 5 5 8 6 6 8 7 7 7 20 20 21 7 7 23 2 2 2 25 25 26 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 4 13 5 6 6 7 14 15 14 15 15 9 16 16 10 17 17 11 12 12 9 10 10 8 18 18 8 19 19 20 21 22 21 22 22 23 24 24 25 26 27 26 27 27 117.3978 117.58 112.4693 125.7377 121.7915 105.2661 108.3807 108.6324 112.7586 111.0665 110.4949 119.3374 119.4212 121.2414 118.8618 121.6019 119.5364 115.8271 120.3653 123.7822 125.6148 112.5619 121.8233 118.8585 119.7223 121.4191 119.3275 121.2305 119.442 111.1981 110.6067 112.8244 106.5287 107.8204 107.5833 124.2709 123.1668 112.5617 110.4454 110.4371 101.7391 111.9758 110.8988 110.9024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 3 3 3 13 13 8 8 8 1 1 6 6 1 1 5 5 1 1 14 14 15 15 3 3 16 16 3 3 17 17 4 4 4 12 12 12 4 4 11 11 2 2 10 10 2 2 9 9 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 3 4 4 4 8 8 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 5 6 7 14 15 9 10 25 26 27 9 16 9 16 10 17 10 17 11 12 11 12 11 12 8 18 8 18 8 19 8 19 20 21 22 20 21 22 23 24 23 24 5 18 5 18 6 19 6 19 -177.0687 3.3775 179.2073 58.3269 -61.765 0.3252 -179.6989 62.0729 -62.3375 179.8675 -179.4777 0.5682 0.0962 -179.858 179.485 -0.4662 -0.0299 -179.9811 35.3398 -146.4278 153.3065 -28.4611 -82.0496 96.1828 -0.0921 179.9696 179.8612 -0.0772 -0.0376 179.977 179.9146 -0.0708 67.7782 -50.375 -170.9327 -110.3868 131.46 10.9023 2.3511 -177.9429 -179.5632 0.1428 179.9999 -0.0629 0.026 179.9633 -179.9369 0.0488 0.0401 -179.9742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 131 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5117 LenP2D= 17281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.19D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00306 0.00958 0.01086 0.01378 0.01826 0.01908 0.02003 0.02015 0.02035 0.02067 0.02084 0.02098 0.02124 0.02128 0.02132 0.02949 0.02976 0.06407 0.07160 0.07365 0.07486 0.09898 0.10592 0.11484 0.13914 0.14338 0.15811 0.15994 0.16000 0.16000 0.16000 0.16005 0.16015 0.16034 0.16078 0.16094 0.16313 0.21977 0.22983 0.23236 0.24084 0.24444 0.24966 0.25034 0.25642 0.26999 0.31425 0.32521 0.33053 0.33164 0.33277 0.33778 0.33904 0.34035 0.34249 0.34399 0.34644 0.34988 0.35126 0.35329 0.35767 0.36085 0.36659 0.37396 0.39410 0.41145 0.41891 0.44771 0.45654 0.46096 0.47983 0.48970 0.51661 0.58096 RFO step: Lambda=-3.20357349D-08. 1 2 0.00102379 0.00000056 0.00000041 0.00000001 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 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 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 2.66283 2.79419 2.66248 2.76356 2.67167 2.68223 2.86335 2.09455 2.10289 2.66458 2.06819 2.66368 2.06694 2.86217 2.56690 2.68103 2.67206 2.06736 2.06795 2.09392 2.08811 2.08417 2.07228 2.07083 2.09407 2.09418 2.07897 2.04514 2.04552 2.01727 2.17740 2.08851 1.88542 1.91899 1.89449 1.93942 1.92571 1.89934 2.10481 2.07000 2.10837 2.09010 2.11766 2.07542 2.02687 2.10038 2.15553 2.17703 2.01662 2.08953 2.08933 2.07777 2.11608 2.10408 2.10925 2.06986 1.93728 1.92062 1.94819 1.86149 1.89292 1.90085 2.12650 2.12069 2.03599 1.94550 1.94583 1.83630 1.90973 1.91263 1.91246 3.11154 -0.03439 -3.05987 1.10420 -0.97164 0.00376 -3.13687 1.06949 -1.07029 3.14120 3.14031 -0.00059 0.00282 -3.13808 -3.14052 -0.00361 -0.00343 3.13348 0.95068 -2.22040 3.05708 -0.11400 -1.11774 1.99437 -0.00009 3.14144 3.14080 -0.00086 0.00133 3.14118 -3.13569 0.00416 1.01316 -1.04333 3.12720 -2.09791 2.12878 0.01613 0.05425 -3.08953 -3.11909 0.02032 3.14057 -0.00096 -0.00202 3.13963 -3.14111 0.00219 0.00140 -3.13849 0.00001 -0.00008 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00004 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 0.00000 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 0.00002 -0.00011 0.00003 -0.00004 -0.00006 0.00003 -0.00006 0.00001 0.00002 -0.00005 0.00002 -0.00004 0.00000 0.00001 0.00003 0.00004 -0.00005 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00003 -0.00004 -0.00001 0.00003 -0.00002 -0.00004 0.00008 0.00003 0.00004 -0.00005 -0.00005 0.00001 0.00004 -0.00005 0.00001 0.00006 -0.00007 0.00007 -0.00006 -0.00001 0.00006 -0.00003 -0.00003 0.00001 -0.00007 0.00006 0.00001 -0.00005 0.00004 -0.00002 -0.00005 -0.00008 -0.00004 0.00007 0.00014 -0.00008 -0.00010 0.00018 0.00001 0.00001 -0.00006 -0.00003 0.00004 0.00003 -0.00028 -0.00027 0.00030 0.00022 0.00022 0.00001 -0.00002 -0.00006 -0.00003 -0.00004 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00008 -0.00001 -0.00008 -0.00066 -0.00079 -0.00057 -0.00070 -0.00064 -0.00078 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00007 0.00006 -0.00053 -0.00043 -0.00051 -0.00039 -0.00029 -0.00038 0.00027 0.00030 0.00012 0.00016 -0.00006 -0.00005 -0.00002 -0.00002 0.00004 0.00006 0.00001 0.00002 0.00001 -0.00016 -0.00002 -0.00001 0.00002 -0.00002 0.00006 0.00001 0.00003 0.00004 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00007 0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00008 -0.00010 0.00002 -0.00003 0.00002 0.00009 0.00002 0.00014 -0.00013 0.00002 -0.00013 0.00002 0.00003 -0.00005 -0.00004 0.00003 0.00001 -0.00002 0.00005 -0.00002 -0.00009 0.00005 0.00004 -0.00004 0.00003 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00006 -0.00006 0.00012 0.00002 -0.00004 0.00005 -0.00002 -0.00001 0.00001 -0.00014 -0.00018 -0.00013 -0.00004 0.00002 0.00004 0.00017 0.00011 0.00015 0.00013 0.00003 -0.00002 0.00007 0.00003 -0.00001 0.00003 -0.00006 -0.00002 -0.00046 -0.00043 -0.00046 -0.00043 -0.00070 -0.00066 -0.00003 0.00000 0.00002 0.00004 0.00000 0.00003 -0.00003 -0.00001 -0.00030 -0.00031 -0.00028 -0.00033 -0.00034 -0.00032 0.00000 -0.00007 0.00003 -0.00004 0.00011 0.00008 -0.00003 -0.00006 -0.00008 -0.00010 0.00004 0.00002 0.00003 -0.00027 0.00001 -0.00005 -0.00004 0.00000 0.00001 0.00002 0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00004 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00006 -0.00015 0.00001 0.00000 0.00000 0.00005 0.00009 0.00017 -0.00009 -0.00004 -0.00018 0.00003 0.00006 -0.00010 -0.00003 0.00009 -0.00006 0.00005 -0.00001 -0.00003 -0.00003 0.00002 0.00001 -0.00003 -0.00004 0.00007 0.00002 -0.00008 0.00006 0.00000 -0.00006 -0.00011 -0.00004 0.00008 0.00014 -0.00014 -0.00016 0.00030 0.00002 -0.00003 -0.00001 -0.00005 0.00003 0.00004 -0.00041 -0.00045 0.00017 0.00019 0.00025 0.00006 0.00015 0.00005 0.00012 0.00009 0.00003 0.00000 0.00007 0.00004 -0.00003 -0.00006 -0.00007 -0.00010 -0.00112 -0.00122 -0.00102 -0.00113 -0.00134 -0.00144 -0.00001 0.00001 0.00002 0.00004 0.00001 0.00002 0.00004 0.00005 -0.00083 -0.00073 -0.00080 -0.00072 -0.00063 -0.00069 0.00026 0.00023 0.00016 0.00012 0.00005 0.00002 -0.00005 -0.00008 -0.00004 -0.00005 0.00005 0.00004 2.66285 2.79392 2.66249 2.76351 2.67163 2.68224 2.86336 2.09457 2.10294 2.66457 2.06819 2.66367 2.06693 2.86219 2.56693 2.68100 2.67203 2.06737 2.06795 2.09391 2.08810 2.08415 2.07224 2.07079 2.09408 2.09418 2.07897 2.04520 2.04537 2.01727 2.17740 2.08851 1.88548 1.91909 1.89466 1.93933 1.92567 1.89916 2.10485 2.07007 2.10827 2.09007 2.11775 2.07536 2.02692 2.10037 2.15550 2.17700 2.01664 2.08954 2.08930 2.07774 2.11615 2.10410 2.10916 2.06992 1.93728 1.92057 1.94808 1.86145 1.89301 1.90099 2.12636 2.12053 2.03629 1.94552 1.94580 1.83630 1.90968 1.91265 1.91250 3.11113 -0.03485 -3.05970 1.10439 -0.97139 0.00382 -3.13671 1.06954 -1.07017 3.14130 3.14034 -0.00059 0.00289 -3.13804 -3.14054 -0.00367 -0.00350 3.13337 0.94956 -2.22162 3.05606 -0.11512 -1.11907 1.99293 -0.00010 3.14145 3.14082 -0.00081 0.00134 3.14120 -3.13565 0.00421 1.01234 -1.04407 3.12641 -2.09863 2.12815 0.01544 0.05452 -3.08930 -3.11893 0.02044 3.14062 -0.00093 -0.00207 3.13956 -3.14114 0.00214 0.00145 -3.13845 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000011 0.004332 0.001024 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.118764e-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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 13 13 13 3 4 8 13 5 6 7 14 15 9 16 10 17 11 12 9 10 18 19 20 21 22 23 24 25 26 27 1.4091 1.4786 1.4089 1.4624 1.4138 1.4194 1.5152 1.1084 1.1128 1.41 1.0944 1.4096 1.0938 1.5146 1.3583 1.4187 1.414 1.094 1.0943 1.1081 1.105 1.1029 1.0966 1.0958 1.1081 1.1082 1.1001 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 8 1 1 5 1 1 1 7 7 14 3 3 9 3 3 10 4 4 11 2 2 9 5 5 8 6 6 8 7 7 7 20 20 21 7 7 23 2 2 2 25 25 26 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 4 13 5 6 6 7 14 15 14 15 15 9 16 16 10 17 17 11 12 12 9 10 10 8 18 18 8 19 19 20 21 22 21 22 22 23 24 24 25 26 27 26 27 27 117.1777 117.1995 115.5808 124.7558 119.6629 108.0269 109.9502 108.5463 111.1203 110.3352 108.8242 120.597 118.6024 120.8006 119.7539 121.333 118.9126 116.1312 120.3429 123.5028 124.7346 115.544 119.7213 119.7097 119.0477 121.2427 120.5548 120.851 118.5941 110.9978 110.0435 111.623 106.6556 108.4565 108.9108 121.8394 121.5066 116.6539 111.4688 111.488 105.2124 109.4196 109.5855 109.5759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 3 3 3 13 13 8 8 8 1 1 6 6 1 1 5 5 1 1 14 14 15 15 3 3 16 16 3 3 17 17 4 4 4 12 12 12 4 4 11 11 2 2 10 10 2 2 9 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 3 3 4 4 4 8 8 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 5 6 7 14 15 9 10 25 26 27 9 16 9 16 10 17 10 17 11 12 11 12 11 12 8 18 8 18 8 19 8 19 20 21 22 20 21 22 23 24 23 24 5 18 5 18 6 19 6 178.2781 -1.9706 -175.3176 63.2663 -55.6708 0.2155 -179.7291 61.2774 -61.3234 179.9777 179.9263 -0.0339 0.1615 -179.7988 -179.9383 -0.2068 -0.1965 179.535 54.4699 -127.2197 175.158 -6.5316 -64.0415 114.2689 -0.005 179.9914 179.9544 -0.0492 0.0764 179.9766 -179.6617 0.2385 58.0499 -59.7787 179.1756 -120.2014 121.97 0.9242 3.1085 -177.0169 -178.7106 1.164 179.9416 -0.0548 -0.116 179.8877 -179.9721 0.1255 0.0803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:12,11,13,9,10,5,6,4,7,8,3,2,1/E:(4,5)(6,7)/CRV:1.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3/rA:27OOC3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;s1;s1;s3;s3;s4;s2;s5s8;s6s8;s7;s7;s2;s4;s4;s5;s6;s9;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.516485 0.000000 1.382453 4.137390 0.000000 1.459132 6.388786 2.428316 0.000000 2.319661 3.714849 1.407827 3.668131 0.000000 2.479012 3.616832 1.403044 2.878534 2.455961 0.000000 2.361500 7.767294 3.664824 1.511914 4.663877 4.355185 0.000000 4.135789 1.383820 2.759916 5.061911 2.407366 2.417143 6.406899 0.000000 3.614778 2.478835 2.417449 4.840522 1.392986 2.829572 5.975726 1.403013 0.000000 3.714765 2.321491 2.407822 4.269746 2.817439 1.393439 5.735467 1.407163 2.455732 0.000000 2.680038 8.104003 4.022839 2.544781 4.679935 5.005332 1.491646 6.728303 6.049586 6.302496 0.000000 3.552150 8.793237 4.778243 2.471303 5.836521 5.294662 1.334662 7.460360 7.117123 6.677691 2.494051 0.000000 6.381000 1.445890 5.055636 7.437520 4.264499 4.832366 8.716987 2.420390 2.873738 3.658718 8.881658 9.801793 0.000000 2.089459 6.311610 2.688028 1.104652 3.971603 2.813739 2.190508 5.052512 5.003313 4.140453 3.462311 2.670930 7.430689 0.000000 2.093619 6.351979 2.717247 1.105916 4.021693 2.821673 2.170478 5.093070 5.055491 4.161454 3.005720 3.053658 7.482951 1.816250 0.000000 2.492706 4.632792 2.161426 3.949750 1.088338 3.431163 4.622389 3.406423 2.167363 3.905349 4.355288 5.816628 4.954530 4.384845 4.440345 0.000000 2.786433 4.468806 2.177999 2.598192 3.444387 1.085689 4.102887 3.401227 3.915253 2.147552 4.991969 4.863148 5.776593 2.371216 2.340782 4.331164 0.000000 4.468697 2.782007 3.403029 5.786964 2.149305 3.915470 6.810087 2.176243 1.085898 3.442993 6.728263 7.973451 2.592939 5.987363 6.046370 2.495863 5.001151 0.000000 4.633286 2.495120 3.407042 4.958348 3.905647 2.167905 6.463850 2.161297 3.431298 1.088634 7.152653 7.302062 3.940071 4.710053 4.720096 4.993742 2.493132 4.329548 0.000000 3.040589 8.144578 4.228101 2.887563 4.896571 5.103918 2.149029 6.806027 6.192451 6.355740 1.098995 3.161542 8.938202 3.940303 2.944067 4.646276 5.061956 6.878097 7.162075 0.000000 2.279048 7.499706 3.531202 2.751833 3.901991 4.725078 2.145673 6.129207 5.282721 5.914279 1.104283 3.270229 8.146235 3.626668 3.352531 3.408537 4.947643 5.855850 6.862273 1.765718 0.000000 3.690831 9.135902 5.051451 3.496150 5.623488 6.062367 2.166985 7.756335 7.008824 7.363763 1.096377 2.668488 9.866123 4.291913 3.997913 5.176395 6.025936 7.623038 8.219425 1.774069 1.775661 0.000000 3.984853 8.829996 5.028599 2.737820 6.197019 5.300821 2.136390 7.556011 7.381043 6.644066 3.495607 1.078110 9.924467 2.519601 3.261589 6.324346 4.718902 8.297386 7.144385 4.107403 4.187294 3.743782 0.000000 4.429682 9.796061 5.725835 3.479729 6.688324 6.333579 2.126831 8.446740 8.013564 7.718044 2.775122 1.079595 10.756999 3.740677 4.015985 6.540949 5.930595 8.815134 8.367498 3.441689 3.634558 2.504331 1.794712 0.000000 6.376601 2.095552 5.115933 7.499784 4.197590 5.063462 8.708659 2.733350 2.863150 4.021926 8.873841 9.753003 1.093628 7.429576 7.703304 4.763499 6.046725 2.400044 4.427137 9.055117 8.069883 9.802463 9.875004 10.679129 0.000000 6.376305 2.095431 5.118622 7.516524 4.198709 5.067454 8.721548 2.735091 2.862572 4.026005 8.714475 9.890318 1.093603 7.668404 7.507958 4.764373 6.051132 2.396055 4.432069 8.678286 7.947491 9.686905 10.120707 10.804722 1.813038 0.000000 7.349204 1.985486 5.994252 8.322290 5.309870 5.595818 9.656255 3.260867 3.929764 4.303813 9.884385 10.709420 1.097980 8.256702 8.305797 6.040338 6.451207 3.689478 4.327900 9.914051 9.186270 10.887694 10.770471 11.691164 1.805067 1.805084 0.000000 2.9969181 0.2995986 0.2781641 -9.94307 -9.91282 -9.90155 -9.90124 -9.89772 -9.89712 -9.88117 -9.87878 -0.97259 -0.97123 -0.77807 -0.73959 -0.68875 -0.67920 -0.64525 -0.62144 -0.60230 -0.55920 -0.52603 -0.48851 -0.48157 -0.46262 -0.43714 -0.42827 -0.41600 -0.40977 -0.40210 -0.38158 -0.37436 -0.36559 -0.35954 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41.60141 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 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 -18.78166 -18.78143 -9.95220 -9.95113 -9.95108 -9.94307 -9.91282 -9.90155 -9.90124 -9.89772 -9.89712 -9.88117 -9.87878 -0.97259 -0.97123 -0.77807 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13229 0.85936 0.94136 0.90628 0.99123 1.14065 1.31850 0.18981 0.33138 0.47009 1.13228 0.85939 0.94298 0.89318 0.98768 1.14304 1.31933 0.17511 0.33137 0.48101 1.17439 0.81404 0.77553 0.27267 0.77157 0.95960 0.83273 -0.06317 -0.11529 0.19885 1.17438 0.81407 0.74605 0.67718 0.83149 0.80525 0.97049 0.09848 0.09447 0.21965 1.17432 0.81406 0.74783 0.55640 0.92230 0.93113 0.78640 0.06999 0.15181 0.24274 1.17428 0.81415 0.74733 0.50481 0.93339 0.92083 0.80365 0.03152 0.11694 0.28391 1.17445 0.81403 0.76484 0.31619 0.89383 0.85811 0.81563 -0.12860 -0.10309 0.06101 1.17441 0.81404 0.77572 0.29243 0.76825 0.95906 0.83020 -0.04617 -0.09334 0.20293 1.17428 0.81414 0.74735 0.50286 0.93152 0.92092 0.80396 0.04962 0.10565 0.28457 1.17432 0.81406 0.74777 0.55503 0.92250 0.93128 0.78471 0.06404 0.13648 0.24153 1.17416 0.81429 0.72419 0.73168 0.94385 0.89349 0.91088 0.23967 0.17982 0.20803 1.17435 0.81420 0.74800 0.60170 0.93432 0.88664 0.83490 0.22246 0.28745 0.25724 1.17432 0.81429 0.75112 0.67845 0.85349 0.82848 0.97129 0.16177 0.12430 0.18401 0.51463 0.25898 0.51409 0.27277 0.51466 0.23467 0.52011 0.22513 0.51904 0.23527 0.51397 0.23209 0.51059 0.26551 0.50408 0.23283 0.51315 0.26275 0.52198 0.24826 0.52060 0.24779 0.51742 0.26219 0.51748 0.26241 0.51455 0.24309 -0.4807 -0.4496 -0.2544 0.7056 -67.3118 -71.7192 -81.0760 8.6684 -0.5577 1.3795 6.0572 1.6498 -7.7070 8.6684 -0.5577 1.3795 -62.1004 2.2527 -20.7386 -9.9330 -34.0194 -4.8309 -3.9931 2.3232 -3.7761 6.0463 -4066.8425 -467.7648 -166.2362 23.7496 -25.7680 -70.3839 -32.5992 -63.9100 -31.4688 -820.4896 -796.7744 -115.3246 14.3736 -9.2906 -9.2886 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 0 164.11649999999997 AuxInfo=1/0/N:12,11,13,9,10,5,6,4,7,8,3,2,1/E:(4,5)(6,7)/CRV:1.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3/rA:27OOC3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;s1;s1;s3;s3;s4;s2;s5s8;s6s8;s7;s7;s2;s4;s4;s5;s6;s9;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.646078 0.000000 1.409107 4.238560 0.000000 1.478622 6.503487 2.464797 0.000000 2.388464 3.768927 1.413787 3.737938 0.000000 2.506112 3.697647 1.419377 2.897787 2.449417 0.000000 2.422577 7.918081 3.736522 1.515220 4.802291 4.389022 0.000000 4.238754 1.408925 2.832822 5.146032 2.446202 2.452076 6.532904 0.000000 3.698766 2.505142 2.452824 4.916287 1.410034 2.834005 6.114801 1.418739 0.000000 3.769690 2.388001 2.446894 4.306629 2.818594 1.409560 5.791647 1.413994 2.449767 0.000000 2.927921 8.371188 4.234791 2.571264 5.034135 5.101390 1.514594 6.985006 6.381398 6.430653 0.000000 3.523552 8.897933 4.787755 2.494087 5.878517 5.314264 1.358343 7.532792 7.171727 6.713356 2.531858 0.000000 6.493467 1.462413 5.134968 7.543586 4.298128 4.901663 8.869719 2.450984 2.888893 3.722730 9.185707 9.889704 0.000000 2.129139 6.492212 2.780994 1.108388 4.099685 2.881472 2.175941 5.198493 5.143814 4.231743 3.519215 2.607496 7.611189 0.000000 2.114561 6.379618 2.706335 1.112802 4.025056 2.784562 2.169361 5.091280 5.050441 4.124360 2.880179 3.188565 7.502110 1.806327 0.000000 2.564970 4.678992 2.162882 4.039185 1.094437 3.432957 4.802513 3.444846 2.183204 3.912869 4.817427 5.873517 4.970925 4.526631 4.473038 0.000000 2.800389 4.549770 2.196726 2.594477 3.449923 1.093779 4.094034 3.433905 3.927576 2.161944 4.989736 4.878436 5.852161 2.383939 2.303768 4.346767 0.000000 4.552305 2.797792 3.435606 5.868700 2.164023 3.927846 6.964743 2.195381 1.094002 3.449778 7.105204 8.029950 2.588970 6.137491 6.047336 2.501675 5.021492 0.000000 4.679993 2.564122 3.445684 4.977208 3.912734 2.183206 6.489333 2.162874 3.432854 1.094313 7.215719 7.327568 4.022544 4.773539 4.666744 5.007081 2.499614 4.345737 0.000000 3.284249 8.295923 4.385226 2.842972 5.226266 5.081752 2.173596 6.960735 6.471965 6.351733 1.108054 3.258077 9.153560 3.871378 2.707178 5.132294 4.915339 7.224788 7.064249 0.000000 2.600723 7.910557 3.849563 2.839628 4.371845 4.948838 2.159206 6.526505 5.739754 6.186554 1.104979 3.254452 8.582360 3.822784 3.267407 3.974558 5.076696 6.347913 7.082773 1.774998 0.000000 3.941232 9.452970 5.290082 3.520018 6.036614 6.173990 2.177496 8.061115 7.407654 7.516599 1.102897 2.673000 10.238541 4.343525 3.869925 5.718168 6.020674 8.085987 8.295903 1.793863 1.796468 0.000000 3.835428 8.815867 4.920522 2.728991 6.080934 5.245041 2.149241 7.503087 7.280142 6.594342 3.536136 1.096602 9.872597 2.369628 3.453466 6.202284 4.705593 8.182755 7.110151 4.193304 4.176570 3.767494 0.000000 4.431524 9.928869 5.762258 3.506277 6.771197 6.369160 2.145167 8.549526 8.108273 7.772465 2.786585 1.095835 10.878755 3.702865 4.124818 6.646959 5.950560 8.916928 8.405071 3.549928 3.566623 2.467369 1.865891 0.000000 6.478718 2.133738 5.186226 7.614393 4.221736 5.130711 8.882525 2.775216 2.875040 4.090142 9.242708 9.832998 1.108134 7.625610 7.733548 4.763877 6.121676 2.383691 4.517641 9.341168 8.580364 10.257537 9.784625 10.802563 0.000000 6.479196 2.134019 5.186429 7.606321 4.220397 5.133510 8.853197 2.775863 2.873153 4.093366 8.985790 9.967538 1.108191 7.831788 7.514945 4.761818 6.127150 2.379090 4.522954 8.891527 8.320590 10.023405 10.071172 10.910164 1.809045 0.000000 7.500333 2.047754 6.117601 8.476312 5.366599 5.727883 9.845573 3.330828 3.963010 4.435664 10.198587 10.846493 1.100146 8.490114 8.377159 6.068018 6.597501 3.682470 4.495794 10.125692 9.630739 11.263864 10.782325 11.856607 1.804329 1.804269 0.000000 2.9351723 0.2857563 0.2698767 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5093 LenP2D= 17132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.32D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 154 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -576.971932588442 -577.059424690381 -0.087492101939 -577.195229443053 -0.135804752672 -577.195319707209 -0.000090264155 -577.200319978651 -0.005000271442 -577.200760996424 -0.000441017773 -577.200775465029 -0.000014468606 -577.200778428599 -0.000002963570 -577.200756888764 0.000021539835 -577.200757108344 -0.000000219580 -577.200757054186 0.000000054158 -577.200757166324 -0.000000112138 -577.200757167387 -0.000000001063 -577.200757167520 -0.000000000133 -577.200757167554 -0.000000000034 -577.200757167564 -0.000000000010 -577.200757168 16 5.749670559320e+02 -2.836316258028e+03 9.388313174561e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.89132780e-01 -1.76870260e-01 -1.00084893e-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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008665331 -0.000389195 0.001158011 -0.009059793 0.005737275 -0.000222860 0.000155729 -0.014356370 -0.000350156 0.000394823 -0.006135952 0.000293569 -0.000196197 0.002038885 -0.000018175 0.004860673 0.004969907 0.000114139 -0.010819309 0.001012373 -0.003597394 -0.001754386 0.013889218 -0.000284546 -0.005654122 -0.004861369 -0.000056615 0.000816283 -0.001084245 0.000064263 0.000301320 -0.013522576 -0.003687459 0.016094749 0.006796925 0.010692557 -0.006403064 0.012635477 -0.000325969 0.003625503 0.004898751 0.000188551 -0.000209564 0.004329481 -0.002041928 0.002799073 -0.002290964 0.000080230 0.003457564 0.004186061 0.000049417 -0.003476973 -0.004344897 0.000008767 -0.002792902 0.001945297 -0.000083075 -0.001425969 0.000964031 -0.006007703 0.000195878 0.001336883 -0.000672938 0.005680844 0.001011309 0.001301824 -0.007095891 0.011425458 0.006354579 0.009857885 -0.007754709 -0.003109317 -0.001419344 -0.007824317 0.005581952 -0.001239401 -0.008025361 -0.005414336 -0.005358741 -0.006587374 -0.000015387 0.016094749 0.005623288 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -577.210343144008 -577.210371746545 -0.000028602537 -577.210341473497 0.000030273048 -577.210341450824 0.000000022674 -577.210341702405 -0.000000251581 -577.210341733232 -0.000000030827 -577.210341744031 -0.000000010799 -577.210341744568 -0.000000000537 -577.210341744613 -0.000000000045 -577.210341744605 0.000000000008 -577.210341745 10 5.743109931750e+02 -2.813095480098e+03 9.276089073473e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.785605 -18.783619 -9.956122 -9.955779 -9.954675 -9.947282 -9.919524 -9.906116 -9.905763 -9.902305 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0.848074 0.860534 0.873961 0.889822 0.925257 0.926556 0.942220 0.964003 0.998573 1.018698 1.039135 1.045929 1.046651 1.056240 1.092877 1.100263 1.116063 1.125984 1.155947 1.181086 1.195809 1.222680 1.230625 1.312092 1.331675 1.365112 1.478254 1.760524 1.840164 22.274584 22.401375 22.515825 22.528293 22.577021 22.584699 22.624374 22.640375 22.696047 22.705832 22.778321 41.553494 41.586152 29.116654 29.116175 15.957065 15.957092 15.958074 15.958417 15.956902 15.955002 15.955184 15.954517 15.954631 15.955848 15.956092 2.532334 2.520666 1.571776 1.553456 1.640159 1.715619 1.605733 1.434730 1.712058 1.461915 1.660621 1.278736 1.424063 1.741798 1.339721 1.088723 1.181910 1.150501 1.235727 1.239158 1.263033 1.458367 1.161461 1.373817 1.072125 1.358592 1.406187 1.404362 1.526488 2.141394 1.998756 1.953909 1.133604 1.166783 1.895562 1.365392 1.471155 1.773171 1.882038 1.796640 1.274504 1.255435 1.284692 1.835022 1.161463 1.098676 1.169838 1.496552 1.443114 1.282997 1.278860 1.632148 1.189464 1.776877 1.156304 1.492446 1.248712 1.049160 1.541664 1.048357 1.111415 1.361208 1.552351 1.227130 1.819590 1.273462 1.696694 1.641906 1.925652 1.440563 1.478892 1.322288 1.499009 1.441816 1.964907 1.865145 1.619057 1.552501 1.964269 1.529567 1.648203 1.269615 1.716186 2.149865 2.156525 2.271252 1.515717 2.071480 2.329299 2.117093 1.634243 2.150207 3.198803 2.497493 2.845563 2.582528 2.126913 1.918937 1.993560 2.542021 2.459291 2.766009 2.688368 2.911893 2.839202 2.844258 2.827191 2.917125 2.743627 2.965507 3.044672 2.772588 2.981448 2.594305 3.016905 2.531566 2.671134 2.703794 2.622112 2.741273 2.662933 2.734527 2.952339 2.708495 2.625762 2.564289 2.722690 2.750344 2.817802 2.991704 5.349316 5.429126 57.408718 57.405342 57.390635 57.405995 57.407837 57.389656 57.392285 57.398416 57.393381 57.397274 57.382545 105.843330 105.839599 5.743109931750D+02 PT1112.600S 2018-02-22T14:39:43.000+01:00 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 H H H H H H H H H H H H H H -0.280949 -0.265379 0.379079 -0.431509 -0.396977 -0.330795 0.533593 0.322477 -0.334890 -0.371713 -0.820079 -0.761253 -0.541517 0.226386 0.213139 0.250667 0.254764 0.245695 0.253939 0.223897 0.263095 0.224094 0.229758 0.231611 0.220391 0.220110 0.242365 0.00000 -9.94728 -9.91952 -9.90612 -9.90576 -9.90230 -9.90215 -9.89288 -9.88767 -0.96058 -0.95839 -0.77221 -0.73639 -0.68354 -0.67453 -0.64080 -0.62139 -0.60554 -0.55592 -0.52587 -0.48452 -0.47970 -0.45999 -0.43227 -0.42452 -0.40921 -0.40783 -0.40115 -0.37763 -0.37001 -0.36720 -0.36052 -0.35466 -0.33491 -0.32639 -0.32297 -0.30960 -0.29545 -0.28105 -0.27285 -0.23946 -0.22667 -0.22379 -0.17072 -0.03792 -0.02892 -0.01185 0.04773 0.06337 0.08944 0.09314 0.10237 0.11095 0.11548 0.12397 0.13661 0.14943 0.15072 0.15517 0.15902 0.16784 0.17114 0.17677 0.18140 0.18421 0.20043 0.20926 0.21763 0.22213 0.23428 0.23918 0.25596 0.26056 0.27827 0.28402 0.29576 0.30038 0.30781 0.31361 0.32056 0.33678 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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 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 -18.78561 -18.78362 -9.95612 -9.95578 -9.95467 -9.94728 -9.91952 -9.90612 -9.90576 -9.90230 -9.90215 -9.89288 -9.88767 -0.96058 -0.95839 -0.77221 -0.73639 -0.68354 -0.67453 -0.64080 -0.62139 -0.60554 -0.55592 -0.52587 -0.48452 -0.47970 -0.45999 -0.43227 -0.42452 -0.40921 -0.40783 -0.40115 -0.37763 -0.37001 -0.36720 -0.36052 -0.35466 -0.33491 -0.32639 -0.32297 -0.30960 -0.29545 -0.28105 -0.27285 -0.23946 -0.22667 -0.22379 -0.17072 -0.03792 -0.02892 -0.01185 0.04773 0.06337 0.08944 0.09314 0.10237 0.11095 0.11548 0.12397 0.13661 0.14943 0.15072 0.15517 0.15902 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0.12278 0.24876 -0.14773 -0.58328 0.22302 0.05391 -0.00076 0.06130 0.33796 -1.21095 -1.08621 0.18602 -0.25095 -0.23697 -0.00584 0.32423 0.16701 0.83779 0.05224 0.28624 -0.01710 -0.73829 -1.96485 0.22067 0.69400 -0.78390 -0.46336 0.27871 0.09024 0.92721 0.74052 1.00528 -0.39603 0.12310 0.06288 -0.27553 -0.19054 -0.04711 0.01244 -0.11561 0.05196 0.00787 0.00979 -0.00965 0.00131 -0.00762 -0.03798 0.05025 -0.00653 0.00645 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13234 0.85934 0.94375 0.91400 0.97433 1.13672 1.31469 0.20036 0.33796 0.46661 1.13233 0.85937 0.94475 0.90262 0.97518 1.13687 1.31683 0.18544 0.33574 0.48193 1.17443 0.81407 0.77365 0.29986 0.76435 0.94802 0.82719 -0.05968 -0.09810 0.19539 1.17440 0.81409 0.74398 0.68842 0.82694 0.80209 0.96535 0.09207 0.10679 0.21766 1.17434 0.81409 0.74729 0.56379 0.91140 0.92810 0.78704 0.06186 0.15009 0.24610 1.17432 0.81417 0.74723 0.52055 0.92324 0.91285 0.79967 0.03536 0.10908 0.28244 1.17449 0.81405 0.76385 0.33860 0.88161 0.82139 0.84110 -0.13327 -0.02022 0.00095 1.17445 0.81407 0.77356 0.31390 0.76100 0.94792 0.82631 -0.04453 -0.08884 0.20186 1.17433 0.81416 0.74743 0.51780 0.92160 0.91291 0.79938 0.05571 0.09906 0.28337 1.17434 0.81408 0.74731 0.56173 0.91193 0.92795 0.78552 0.05890 0.13618 0.24532 1.17420 0.81432 0.72439 0.73312 0.93264 0.90064 0.89677 0.23475 0.19048 0.19353 1.17443 0.81421 0.75107 0.61349 0.92410 0.84375 0.85005 0.23371 0.28922 0.23134 1.17435 0.81432 0.74781 0.68539 0.85309 0.81989 0.96198 0.16457 0.12791 0.18875 0.51404 0.26368 0.51122 0.28346 0.51209 0.24208 0.51693 0.23384 0.51573 0.24373 0.51179 0.24112 0.50748 0.27568 0.50475 0.24072 0.51058 0.26636 0.51358 0.26164 0.51317 0.26147 0.51182 0.26956 0.51185 0.26999 0.51327 0.24367 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 H H H H H H H H H H H H H H -0.280100 -0.271077 0.360812 -0.431785 -0.384116 -0.318916 0.517449 0.320292 -0.325749 -0.363263 -0.794830 -0.725372 -0.538058 0.222281 0.205321 0.245836 0.249230 0.240540 0.247092 0.216844 0.254531 0.223059 0.224784 0.225362 0.218620 0.218154 0.243061 0.00000 -7.32253409e-02 -1.74846542e-01 -1.54116791e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1861 -0.4444 -0.3917 0.6210 -64.8806 -72.8832 -81.0700 9.3288 -1.6147 1.0619 8.0640 0.0614 -8.1254 9.3288 -1.6147 1.0619 -55.2478 2.5516 -23.6177 -12.1080 -38.9647 -5.2175 -0.5458 3.8855 -5.4136 7.5455 -4131.1430 -442.1775 -204.9268 44.7341 -42.2390 -62.4496 -25.8691 -64.0234 -15.7536 -864.3375 -828.3652 -116.3558 19.5539 -12.8602 -2.0989 0 -577.2103417 7.184E-9 2.21E-5 5.9953865,0.0456411,-6.0410276,6.9357334,-1.2004812,0.7894874 C01 [X(C11H14O2)] -0.0732253 -0.1748465 -0.1541168 @ 0.000065963 0.000069118 -0.000003297 -0.000019047 -0.000001728 -0.000004013 -0.000031196 -0.000016916 -0.000000654 -0.000066819 -0.000105753 -0.000000804 0.000023352 0.000020903 0.000002730 0.000011010 0.000007668 -0.000001857 -0.000005894 0.000009106 0.000008761 0.000024385 -0.000013077 -0.000005054 -0.000019106 0.000005171 -0.000002437 -0.000014935 -0.000015825 0.000000122 0.000016195 -0.000023260 -0.000010652 0.000051342 0.000027719 0.000042581 0.000012140 0.000007969 0.000001759 0.000002632 0.000016060 -0.000003840 0.000005963 0.000026259 -0.000004295 -0.000008604 -0.000002723 0.000003652 -0.000011849 0.000000695 -0.000002815 0.000006274 -0.000004477 0.000004190 0.000006669 0.000001084 -0.000005960 -0.000004247 -0.000002220 0.000005826 -0.000004991 0.000004065 0.000007860 -0.000003567 0.000013176 0.000007527 -0.000025850 -0.000003713 -0.000017371 -0.000018548 -0.000007781 -0.000020998 0.000000627 -0.000004115 -0.000001266 0.000005722 -0.000006053 0.000001979 0.000002382 -0.000001352 -0.000001674 164.11649999999997 AuxInfo=1/0/N:12,11,13,9,10,5,6,4,7,8,3,2,1/E:(4,5)(6,7)/CRV:1.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3/rA:27OOC3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;s1;s1;s3;s3;s4;s2;s5s8;s6s8;s7;s7;s2;s4;s4;s5;s6;s9;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000257962 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:12,11,13,9,10,5,6,4,7,8,3,2,1/E:(4,5)(6,7)/CRV:1.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3/rA:27OOC3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;s1;s1;s3;s3;s4;s2;s5s8;s6s8;s7;s7;s2;s4;s4;s5;s6;s9;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31651.inp" -scrdir="/scratch/" chk=000257962-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 000257962 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000035 0.021204 0.006262 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.261013e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 733.9652176372 158 368 158 48 48 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 0 164.11649999999997 AuxInfo=1/0/N:12,11,13,9,10,5,6,4,7,8,3,2,1/E:(4,5)(6,7)/CRV:1.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3/rA:27OOC3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;s1;s1;s3;s3;s4;s2;s5s8;s6s8;s7;s7;s2;s4;s4;s5;s6;s9;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.646078 0.000000 1.409107 4.238561 0.000000 1.478623 6.503487 2.464797 0.000000 2.388463 3.768927 1.413787 3.737937 0.000000 2.506111 3.697647 1.419377 2.897787 2.449416 0.000000 2.422577 7.918081 3.736521 1.515219 4.802291 4.389021 0.000000 4.238755 1.408924 2.832823 5.146032 2.446202 2.452077 6.532904 0.000000 3.698765 2.505143 2.452824 4.916287 1.410034 2.834005 6.114800 1.418740 0.000000 3.769690 2.388001 2.446893 4.306629 2.818594 1.409560 5.791647 1.413994 2.449768 0.000000 2.927922 8.371189 4.234791 2.571264 5.034134 5.101390 1.514595 6.985007 6.381398 6.430653 0.000000 3.523552 8.897934 4.787755 2.494087 5.878517 5.314265 1.358343 7.532792 7.171727 6.713356 2.531858 0.000000 6.493467 1.462413 5.134968 7.543586 4.298129 4.901663 8.869719 2.450984 2.888893 3.722731 9.185707 9.889705 0.000000 2.129138 6.492212 2.780994 1.108388 4.099684 2.881472 2.175941 5.198494 5.143814 4.231744 3.519215 2.607496 7.611189 0.000000 2.114561 6.379619 2.706336 1.112802 4.025055 2.784562 2.169360 5.091280 5.050441 4.124361 2.880179 3.188565 7.502110 1.806327 0.000000 2.564969 4.678993 2.162882 4.039185 1.094437 3.432957 4.802512 3.444846 2.183203 3.912869 4.817427 5.873517 4.970925 4.526630 4.473038 0.000000 2.800389 4.549770 2.196725 2.594477 3.449922 1.093780 4.094033 3.433905 3.927576 2.161944 4.989736 4.878436 5.852161 2.383939 2.303769 4.346767 0.000000 4.552305 2.797792 3.435606 5.868701 2.164023 3.927846 6.964742 2.195381 1.094002 3.449778 7.105204 8.029951 2.588970 6.137491 6.047336 2.501675 5.021492 0.000000 4.679992 2.564122 3.445683 4.977207 3.912734 2.183206 6.489333 2.162874 3.432854 1.094313 7.215719 7.327567 4.022545 4.773539 4.666744 5.007080 2.499613 4.345737 0.000000 3.284250 8.295922 4.385226 2.842972 5.226265 5.081752 2.173597 6.960735 6.471965 6.351733 1.108053 3.258078 9.153560 3.871379 2.707178 5.132293 4.915339 7.224788 7.064249 0.000000 2.600724 7.910557 3.849563 2.839629 4.371845 4.948839 2.159206 6.526506 5.739754 6.186554 1.104979 3.254453 8.582360 3.822784 3.267408 3.974558 5.076696 6.347914 7.082773 1.774998 0.000000 3.941232 9.452970 5.290082 3.520018 6.036613 6.173990 2.177496 8.061115 7.407653 7.516599 1.102897 2.673001 10.238541 4.343525 3.869924 5.718167 6.020673 8.085987 8.295903 1.793863 1.796468 0.000000 3.835427 8.815867 4.920521 2.728991 6.080933 5.245041 2.149241 7.503087 7.280142 6.594342 3.536137 1.096601 9.872597 2.369627 3.453466 6.202284 4.705593 8.182755 7.110150 4.193305 4.176571 3.767494 0.000000 4.431525 9.928869 5.762258 3.506277 6.771197 6.369160 2.145167 8.549527 8.108273 7.772465 2.786585 1.095835 10.878756 3.702865 4.124818 6.646958 5.950560 8.916928 8.405070 3.549929 3.566623 2.467370 1.865891 0.000000 6.478718 2.133738 5.186226 7.614393 4.221736 5.130710 8.882524 2.775216 2.875040 4.090141 9.242708 9.832998 1.108133 7.625610 7.733549 4.763877 6.121676 2.383691 4.517641 9.341167 8.580364 10.257536 9.784624 10.802563 0.000000 6.479196 2.134019 5.186430 7.606322 4.220398 5.133511 8.853197 2.775863 2.873153 4.093367 8.985790 9.967539 1.108191 7.831789 7.514946 4.761818 6.127151 2.379090 4.522955 8.891526 8.320590 10.023405 10.071172 10.910164 1.809044 0.000000 7.500333 2.047754 6.117601 8.476312 5.366599 5.727883 9.845573 3.330828 3.963011 4.435664 10.198588 10.846493 1.100146 8.490114 8.377159 6.068018 6.597501 3.682470 4.495795 10.125692 9.630739 11.263864 10.782324 11.856607 1.804329 1.804269 0.000000 C11H14O2 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 0 164.11649999999997 AuxInfo=1/0/N:12,11,13,9,10,5,6,4,7,8,3,2,1/E:(4,5)(6,7)/CRV:1.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3/rA:27OOC3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;s1;s1;s3;s3;s4;s2;s5s8;s6s8;s7;s7;s2;s4;s4;s5;s6;s9;s10;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.9351718 0.2857563 0.2698767 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= 5671 NPrTT= 28756 LenC2= 5093 LenP2D= 17132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.32D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -576.998249663564 -577.077252658016 -0.079002994452 -577.203989862089 -0.126737204073 -577.204510982020 -0.000521119931 -577.209647635832 -0.005136653812 -577.210208676831 -0.000561040998 -577.210223713940 -0.000015037109 -577.210226866768 -0.000003152828 -577.210365544523 -0.000138677755 -577.210365628665 -0.000000084142 -577.210365677770 -0.000000049105 -577.210365722268 -0.000000044498 -577.210365724256 -0.000000001987 -577.210365724413 -0.000000000157 -577.210365724418 -0.000000000005 -577.210365724416 0.000000000002 -577.210365724 16 5.743109015712e+02 -2.813095247934e+03 9.276087630012e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913401. 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= 12561 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= 6.29D-15 1.19D-09 XBig12= 3.20D+02 1.22D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 1.11D+02 2.45D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 5.38D-01 8.43D-02. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 2.07D-04 1.85D-03. 48 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 1.79D-08 1.31D-05. 4 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 1.13D-12 1.40D-07. 2 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 5.38D-16 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 378 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.154 -7.730 114.321 -9.387 -0.816 77.418 311.545 -8.488 229.441 -26.030 -11.032 127.656 (Enter /mnt/data/applications/G09/g09/l716.exe) PT998.900S 2018-02-22T14:44:00.000+01:00 -18.78561 -18.78362 -9.95613 -9.95578 -9.95468 -9.94728 -9.91952 -9.90612 -9.90577 -9.90231 -9.90215 -9.89288 -9.88768 -0.96058 -0.95839 -0.77221 -0.73639 -0.68354 -0.67453 -0.64080 -0.62139 -0.60554 -0.55592 -0.52587 -0.48452 -0.47970 -0.45999 -0.43227 -0.42452 -0.40921 -0.40783 -0.40115 -0.37763 -0.37001 -0.36721 -0.36052 -0.35466 -0.33491 -0.32639 -0.32297 -0.30960 -0.29545 -0.28105 -0.27285 -0.23946 -0.22667 -0.22379 -0.17072 -0.03792 -0.02892 -0.01186 0.04773 0.06336 0.08944 0.09314 0.10236 0.11095 0.11547 0.12397 0.13660 0.14943 0.15072 0.15516 0.15902 0.16784 0.17115 0.17676 0.18136 0.18419 0.20044 0.20925 0.21764 0.22214 0.23429 0.23916 0.25594 0.26057 0.27827 0.28400 0.29575 0.30038 0.30779 0.31360 0.32054 0.33678 0.34523 0.35245 0.35682 0.36495 0.37226 0.37757 0.39151 0.40160 0.40732 0.41148 0.41838 0.42945 0.43465 0.44412 0.46994 0.48158 0.48926 0.49595 0.51062 0.55410 0.57620 0.59039 0.62677 0.63696 0.64753 0.65846 0.67465 0.72633 0.78177 0.78499 0.80666 0.84808 0.86053 0.87396 0.88981 0.92525 0.92655 0.94221 0.96400 0.99857 1.01870 1.03914 1.04591 1.04665 1.05624 1.09287 1.10026 1.11606 1.12597 1.15595 1.18108 1.19580 1.22268 1.23062 1.31209 1.33166 1.36509 1.47825 1.76053 1.84016 22.27458 22.40137 22.51583 22.52829 22.57702 22.58470 22.62437 22.64037 22.69604 22.70583 22.77832 41.55349 41.58615 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 H H H H H H H H H H H H H H -0.280040 -0.271057 0.360686 -0.432041 -0.384083 -0.318813 0.517592 0.320116 -0.325626 -0.363213 -0.794812 -0.725398 -0.538079 0.222317 0.205392 0.245837 0.249219 0.240525 0.247082 0.216837 0.254521 0.223053 0.224774 0.225356 0.218635 0.218161 0.243060 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.280040 -0.271057 0.360686 -0.004332 -0.138246 -0.069594 0.517592 0.320116 -0.085101 -0.116131 -0.100402 -0.275268 0.141776 0.00000 -8.14364159e-02 1.91684119e-01 1.27873073e-01 1.97153545e+02 -7.73021367e+00 1.14320904e+02 -9.38749886e+00 -8.15812671e-01 7.74183640e+01 -4.6747 -0.0005 0.0002 0.0007 6.5515 10.4198 33.3827 45.9841 83.4982 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.3050 45.7688 83.4902 91.5362 124.6560 160.2978 173.5709 200.2483 220.4265 246.3678 348.3715 361.6615 392.2181 415.8477 423.6020 454.1381 505.9483 514.4912 552.9826 631.2795 684.4264 710.8099 728.5625 799.3091 811.5148 818.5473 845.1708 923.1095 938.5852 953.2508 955.0595 970.4077 986.5090 988.9951 998.5004 1035.7534 1064.0540 1112.9060 1113.3501 1158.3920 1169.5816 1195.6733 1208.1533 1239.4148 1297.7427 1307.9986 1351.6968 1378.1842 1390.9916 1422.5375 1433.2065 1438.4957 1454.5938 1467.1215 1469.3353 1474.9149 1480.1032 1498.0201 1584.4081 1629.1587 1678.2250 2930.6334 2953.4577 2973.9990 3010.6835 3038.2223 3056.2830 3091.8937 3096.4117 3121.0906 3149.5224 3151.2854 3169.2270 3173.1150 3195.3385 3.9432 3.1774 3.1947 3.8636 2.7732 3.3328 1.2015 4.1484 3.3629 1.1754 3.5705 5.3917 2.7879 3.0642 2.9340 2.8400 3.3726 2.3437 4.3451 6.7801 1.4191 3.6720 2.6906 1.2475 5.5771 1.6936 3.2270 1.3643 1.3389 2.5263 1.4639 1.5027 1.9235 6.0001 2.9249 1.5027 1.6487 1.3123 1.2603 1.3330 1.1932 2.5504 1.1462 5.1915 1.5249 1.9640 1.6523 3.9940 1.2562 3.4995 1.1720 1.2022 1.0542 1.0505 1.1183 1.0759 1.0798 2.1809 7.2200 6.7040 5.1165 1.0596 1.0333 1.0385 1.1014 1.1036 1.0939 1.0637 1.0998 1.0988 1.0871 1.0874 1.0961 1.0967 1.1140 0.0026 0.0039 0.0131 0.0191 0.0254 0.0505 0.0213 0.0980 0.0963 0.0420 0.2553 0.4155 0.2527 0.3122 0.3102 0.3451 0.5087 0.3655 0.7828 1.5919 0.3917 1.0931 0.8415 0.4696 2.1640 0.6686 1.3581 0.6850 0.6949 1.3526 0.7867 0.8338 1.1029 3.4578 1.7181 0.9498 1.0998 0.9577 0.9204 1.0538 0.9617 2.1482 0.9857 4.6987 1.5131 1.9797 1.7787 4.4697 1.4321 4.1724 1.4184 1.4657 1.3142 1.3322 1.4224 1.3789 1.3937 2.8835 10.6787 10.4836 8.4904 5.3619 5.3106 5.4119 5.8818 6.0022 6.0202 5.9915 6.2127 6.3063 6.3533 6.3624 6.4866 6.5058 6.7015 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