Gaussian 09 GINC-KIMIK2065 CBGUSER 000231093 EM64L-G09RevD.01 3-Jan-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 212.15929999999992 0 1 AuxInfo=1/0/N:17,16,14,15,9,10,7,8,12,13,3,4,5,11,6,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:31O1OCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s5;s5;s4;s4;s2;s7s11;s8s11;s9;s10;s14s15;s2;s3;s3;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12959.inp" -scrdir="/scratch/" chk=000231093.chk nprocshared=4 mem=3GB #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 000231093 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 16 16 12 12 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 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 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 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 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 R30 R31 R32 1 2 2 3 3 3 3 4 4 5 5 5 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 17 17 17 6 11 17 4 6 18 19 9 10 6 7 8 12 20 13 21 14 22 15 23 12 13 24 25 16 26 16 27 28 29 30 31 1.2123 1.3704 1.4502 1.504 1.5203 1.1118 1.1117 1.4031 1.4031 1.4907 1.4078 1.4064 1.3874 1.0913 1.3945 1.097 1.3974 1.0876 1.3974 1.0876 1.4135 1.402 1.0877 1.0846 1.3985 1.0887 1.3985 1.0887 1.0875 1.0938 1.0938 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 A52 11 4 4 4 6 6 18 3 3 9 6 6 7 1 1 3 5 5 12 5 5 13 4 4 14 4 4 15 2 2 12 7 7 11 8 8 11 9 9 16 10 10 16 14 14 15 2 2 2 29 29 30 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 6 18 19 18 19 19 9 10 10 7 8 8 3 5 5 12 20 20 13 21 21 14 22 22 15 23 23 12 13 13 11 24 24 11 25 25 16 26 26 16 27 27 15 28 28 29 30 31 30 31 31 118.15 112.9609 110.0032 110.0135 109.1316 109.1576 105.2831 120.1003 120.0985 119.7985 123.555 117.2283 119.2167 122.3844 120.7616 116.854 120.8003 120.4003 118.7994 121.2777 118.7798 119.9426 119.9353 120.2119 119.8473 119.935 120.2184 119.8415 112.6583 125.6385 121.7032 118.7553 121.8818 119.3629 118.2469 120.0235 121.7296 120.2663 119.7852 119.9479 120.2665 119.7848 119.9481 119.7965 120.1008 120.1017 110.2904 110.2903 101.683 112.0658 111.0251 111.0253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 D66 D67 D68 D69 17 17 11 11 11 6 6 18 18 19 19 4 4 18 18 19 19 3 3 10 10 3 3 9 9 7 7 8 8 6 6 8 8 6 6 7 7 5 5 20 20 5 5 21 21 4 4 22 22 4 4 23 23 2 2 13 13 2 2 12 12 9 9 26 26 10 10 27 27 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 11 11 17 17 17 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 12 13 29 30 31 9 10 9 10 9 10 1 5 1 5 1 5 14 22 14 22 15 23 15 23 1 3 1 3 12 20 12 20 13 21 13 21 11 24 11 24 11 25 11 25 16 26 16 26 16 27 16 27 7 24 7 24 8 25 8 25 15 28 15 28 14 28 14 28 -179.9934 0.0055 62.1544 -62.1587 179.9978 -89.9932 90.6008 32.2165 -147.1895 147.7559 -31.65 0.3184 -179.6835 -122.3785 57.6196 123.0474 -56.9544 -179.0626 1.7842 0.3451 -178.808 179.0606 -1.766 -0.3472 178.8262 179.6675 -0.3306 -0.3133 179.6885 -179.9914 -0.0013 -0.0109 179.9792 179.9986 0.0013 0.0169 -179.9805 -0.0006 179.9972 -179.9909 0.007 -0.0109 179.9936 179.9864 -0.0091 -0.0044 -179.7462 179.1519 -0.5899 0.0084 179.7527 -179.1681 0.5762 -179.9943 0.0077 0.0067 -179.9912 -179.9998 -0.0044 -0.001 179.9944 -0.3344 -179.9617 179.407 -0.2203 0.3323 179.9596 -179.4115 0.2158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7304 LenP2D= 24010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.22D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00488 0.00712 0.00887 0.01025 0.01502 0.01651 0.01972 0.02000 0.02047 0.02052 0.02069 0.02076 0.02081 0.02085 0.02086 0.02104 0.02108 0.02113 0.02113 0.02116 0.02118 0.02121 0.02153 0.03370 0.04809 0.06069 0.09953 0.10142 0.10614 0.13570 0.15180 0.15861 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16070 0.16611 0.20186 0.21911 0.22000 0.22009 0.22344 0.22632 0.23502 0.24125 0.24972 0.25002 0.25032 0.25635 0.29966 0.30860 0.31183 0.32170 0.32417 0.32443 0.33831 0.33920 0.34082 0.34380 0.34679 0.34868 0.34965 0.34999 0.35093 0.35095 0.35113 0.35646 0.39391 0.40587 0.41633 0.41646 0.41851 0.44361 0.44850 0.45145 0.45293 0.45664 0.45912 0.46550 0.48784 0.53919 0.75587 RFO step: Lambda=-2.98604476D-07. 1 2 0.00081102 0.00000031 0.00000028 0.00000023 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 R30 R31 R32 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 A48 A49 A50 A51 A52 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 D63 D64 D65 D66 D67 D68 D69 2.39014 2.63895 2.77402 2.86604 2.92419 2.09456 2.09423 2.67776 2.67782 2.83284 2.69356 2.68454 2.65124 2.06845 2.65751 2.06979 2.66960 2.07334 2.66954 2.07344 2.68266 2.68472 2.06734 2.06715 2.67203 2.07108 2.67199 2.07107 2.07094 2.09129 2.09126 2.07754 2.05874 1.99504 1.92863 1.92765 1.87741 1.87788 1.85064 2.10748 2.10567 2.06996 2.15207 2.06668 2.06443 2.11931 2.11027 2.05361 2.11093 2.10309 2.06916 2.12098 2.05509 2.10712 2.10869 2.08575 2.08873 2.10903 2.08554 2.08861 2.01118 2.17506 2.09694 2.09211 2.12286 2.06822 2.08099 2.08831 2.11388 2.09642 2.09190 2.09486 2.09611 2.09204 2.09504 2.08616 2.09844 2.09859 1.94080 1.94036 1.83247 1.91596 1.91628 1.91642 3.13852 -0.00281 1.07171 -1.06885 -3.14013 -1.56066 1.56803 0.55990 -2.59460 2.60209 -0.55241 0.01044 -3.13018 -2.13808 1.00449 2.15806 -0.98256 3.13098 -0.00427 0.00203 -3.13322 -3.13089 0.00462 -0.00193 3.13359 3.13704 -0.00552 -0.00519 3.13544 3.14083 -0.00095 -0.00013 3.14128 -3.14033 0.00077 0.00066 -3.14143 -0.00060 3.14145 3.14118 0.00004 -0.00045 3.14092 -3.14154 -0.00017 -0.00015 -3.14118 3.13509 -0.00594 -0.00006 3.14128 -3.13556 0.00577 -3.14053 0.00062 0.00081 -3.14122 3.14103 -0.00034 -0.00029 3.14153 -0.00186 3.14094 3.13917 -0.00122 0.00197 -3.14083 -3.13937 0.00101 -0.00027 -0.00005 0.00002 0.00009 0.00003 0.00003 0.00001 0.00003 0.00003 0.00005 0.00007 -0.00004 0.00000 0.00002 0.00004 0.00003 0.00005 0.00001 0.00005 0.00001 0.00007 0.00008 0.00000 -0.00001 0.00005 0.00002 0.00005 0.00002 0.00001 0.00001 0.00001 0.00001 0.00014 0.00000 -0.00002 -0.00003 0.00004 0.00005 -0.00003 0.00000 -0.00002 0.00003 0.00001 -0.00003 0.00002 0.00005 0.00000 -0.00005 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00004 -0.00001 -0.00004 0.00002 0.00001 0.00002 -0.00002 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 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00004 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00039 -0.00014 0.00002 0.00017 0.00010 -0.00001 0.00000 0.00005 0.00004 0.00051 0.00005 -0.00011 -0.00004 0.00003 0.00012 0.00003 0.00006 0.00004 0.00006 0.00004 0.00012 0.00005 0.00004 0.00005 0.00007 0.00004 0.00007 0.00004 0.00004 0.00006 0.00006 0.00001 -0.00008 0.00010 -0.00011 -0.00010 0.00009 0.00003 -0.00001 -0.00004 0.00000 0.00004 0.00011 -0.00021 0.00009 0.00038 0.00001 -0.00039 -0.00001 0.00003 -0.00002 -0.00008 0.00023 -0.00014 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00004 -0.00005 0.00000 0.00008 -0.00008 0.00005 -0.00005 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00011 0.00009 0.00002 0.00002 0.00010 0.00011 -0.00006 -0.00016 -0.00011 0.00004 0.00005 0.00015 0.00016 0.00000 0.00002 -0.00006 -0.00047 -0.00005 -0.00047 -0.00010 -0.00051 0.00013 0.00012 0.00012 0.00010 -0.00013 -0.00013 -0.00012 -0.00011 -0.00019 0.00022 -0.00019 0.00022 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00004 -0.00006 -0.00002 -0.00004 0.00004 0.00005 0.00003 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00003 -0.00005 -0.00009 -0.00003 -0.00007 0.00005 0.00009 0.00003 0.00008 -0.00011 -0.00006 0.00003 0.00016 -0.00003 0.00009 0.00005 0.00000 0.00002 -0.00020 0.00005 0.00000 0.00003 0.00003 -0.00001 0.00007 0.00004 -0.00005 0.00003 -0.00005 0.00008 0.00004 -0.00007 -0.00009 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00006 -0.00007 0.00002 0.00057 -0.00001 -0.00012 -0.00015 0.00032 0.00052 -0.00058 0.00000 -0.00008 0.00008 -0.00002 0.00007 -0.00005 -0.00017 0.00006 0.00010 0.00015 -0.00015 0.00000 0.00000 -0.00013 0.00013 -0.00007 0.00005 0.00002 -0.00006 0.00004 0.00002 -0.00014 0.00006 0.00008 -0.00018 0.00006 0.00012 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00020 -0.00014 -0.00013 -0.00028 -0.00025 0.00055 0.00025 0.00040 -0.00028 -0.00004 0.00004 0.00028 -0.00084 -0.00059 0.00094 0.00081 0.00086 0.00074 0.00113 0.00100 0.00032 0.00040 0.00007 0.00016 -0.00031 -0.00039 -0.00007 -0.00015 -0.00031 -0.00019 -0.00029 -0.00016 -0.00002 -0.00003 -0.00005 -0.00006 0.00004 -0.00001 0.00007 0.00002 0.00000 0.00003 0.00001 0.00004 -0.00004 -0.00003 0.00001 0.00002 -0.00001 -0.00004 -0.00010 -0.00013 0.00000 0.00004 0.00008 0.00012 0.00006 0.00003 0.00003 0.00000 -0.00004 -0.00005 -0.00001 -0.00002 -0.00006 -0.00002 -0.00003 0.00000 0.00006 0.00003 0.00003 -0.00001 -0.00050 -0.00020 0.00005 0.00032 0.00007 0.00008 0.00005 0.00005 0.00006 0.00031 0.00011 -0.00011 -0.00001 0.00006 0.00011 0.00009 0.00010 -0.00001 0.00010 -0.00001 0.00020 0.00009 -0.00002 -0.00004 0.00008 0.00005 0.00008 0.00005 0.00002 -0.00001 -0.00001 0.00002 0.00049 0.00009 -0.00023 -0.00025 0.00041 0.00055 -0.00059 -0.00003 -0.00009 0.00012 0.00010 -0.00014 0.00004 0.00022 0.00007 -0.00029 0.00014 -0.00012 -0.00001 -0.00009 0.00010 -0.00002 -0.00008 0.00006 0.00002 -0.00008 0.00005 0.00002 -0.00012 0.00010 0.00002 -0.00018 0.00015 0.00003 0.00006 -0.00006 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00012 0.00030 -0.00012 -0.00011 -0.00019 -0.00014 0.00049 0.00009 0.00029 -0.00024 0.00002 0.00018 0.00045 -0.00084 -0.00058 0.00088 0.00034 0.00081 0.00027 0.00103 0.00049 0.00045 0.00052 0.00019 0.00027 -0.00045 -0.00052 -0.00019 -0.00026 -0.00050 0.00003 -0.00048 0.00006 -0.00002 -0.00002 -0.00004 -0.00005 0.00004 -0.00002 0.00007 0.00000 0.00000 0.00003 0.00000 0.00003 -0.00005 -0.00005 0.00002 0.00002 -0.00005 -0.00009 -0.00012 -0.00017 0.00004 0.00009 0.00011 0.00016 0.00006 0.00003 0.00002 -0.00001 -0.00004 -0.00004 0.00001 0.00001 -0.00011 -0.00012 -0.00006 -0.00007 0.00011 0.00012 0.00006 0.00007 2.38964 2.63875 2.77407 2.86637 2.92426 2.09464 2.09427 2.67781 2.67787 2.83315 2.69367 2.68442 2.65124 2.06850 2.65762 2.06988 2.66971 2.07333 2.66964 2.07343 2.68286 2.68481 2.06732 2.06711 2.67210 2.07113 2.67208 2.07112 2.07096 2.09129 2.09125 2.07756 2.05923 1.99514 1.92840 1.92741 1.87782 1.87843 1.85005 2.10745 2.10558 2.07009 2.15217 2.06655 2.06447 2.11953 2.11034 2.05332 2.11107 2.10297 2.06915 2.12089 2.05519 2.10710 2.10861 2.08581 2.08875 2.10895 2.08559 2.08863 2.01106 2.17516 2.09696 2.09193 2.12300 2.06825 2.08105 2.08825 2.11388 2.09643 2.09192 2.09484 2.09611 2.09206 2.09502 2.08618 2.09842 2.09858 1.94082 1.94037 1.83235 1.91626 1.91616 1.91631 3.13833 -0.00295 1.07220 -1.06876 -3.13984 -1.56090 1.56805 0.56008 -2.59415 2.60125 -0.55299 0.01132 -3.12984 -2.13727 1.00476 2.15909 -0.98207 3.13143 -0.00375 0.00223 -3.13295 -3.13133 0.00411 -0.00212 3.13332 3.13653 -0.00549 -0.00567 3.13549 3.14081 -0.00097 -0.00017 3.14123 -3.14029 0.00074 0.00073 -3.14143 -0.00059 3.14148 3.14119 0.00007 -0.00050 3.14087 -3.14152 -0.00015 -0.00020 -3.14128 3.13497 -0.00611 -0.00002 3.14137 -3.13545 0.00594 -3.14048 0.00065 0.00082 -3.14124 3.14099 -0.00038 -0.00028 3.14154 -0.00197 3.14082 3.13911 -0.00129 0.00208 -3.14071 -3.13931 0.00108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000274 0.000034 0.003276 0.000811 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.126185e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 3 3 4 4 5 5 5 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 17 17 17 6 11 17 4 6 18 19 9 10 6 7 8 12 20 13 21 14 22 15 23 12 13 24 25 16 26 16 27 28 29 30 31 1.2648 1.3965 1.4679 1.5166 1.5474 1.1084 1.1082 1.417 1.417 1.4991 1.4254 1.4206 1.403 1.0946 1.4063 1.0953 1.4127 1.0972 1.4127 1.0972 1.4196 1.4207 1.094 1.0939 1.414 1.096 1.414 1.096 1.0959 1.1067 1.1066 1.0994 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A48 A49 A50 A51 A52 11 4 4 4 6 6 18 3 3 9 6 6 7 1 1 3 5 5 12 5 5 13 4 4 14 4 4 15 2 2 12 7 7 11 8 8 11 9 9 16 10 10 16 14 14 15 2 2 2 29 29 30 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 6 18 19 18 19 19 9 10 10 7 8 8 3 5 5 12 20 20 13 21 21 14 22 22 15 23 23 12 13 13 11 24 24 11 25 25 16 26 26 16 27 27 15 28 28 29 30 31 30 31 31 117.9571 114.3075 110.5025 110.4465 107.5675 107.5949 106.034 120.7499 120.646 118.6002 123.3047 118.4123 118.283 121.4277 120.9093 117.663 120.9474 120.4982 118.5543 121.5231 117.7478 120.7291 120.819 119.5047 119.6753 120.8383 119.4925 119.6683 115.2323 124.6219 120.1458 119.8688 121.6308 118.5004 119.2318 119.6515 121.1167 120.1161 119.8572 120.0266 120.0982 119.865 120.0368 119.528 120.2316 120.2404 111.1998 111.1745 104.9926 109.7762 109.7948 109.8025 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D62 D63 D64 D65 D66 D67 D68 17 17 11 11 11 6 6 18 18 19 19 4 4 18 18 19 19 3 3 10 10 3 3 9 9 7 7 8 8 6 6 8 8 6 6 7 7 5 5 20 20 5 5 21 21 4 4 22 22 4 4 23 23 2 2 13 13 2 2 12 12 9 9 26 26 10 10 27 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 11 11 17 17 17 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 12 13 29 30 31 9 10 9 10 9 10 1 5 1 5 1 5 14 22 14 22 15 23 15 23 1 3 1 3 12 20 12 20 13 21 13 21 11 24 11 24 11 25 11 25 16 26 16 26 16 27 16 27 7 24 7 24 8 25 8 25 15 28 15 28 14 28 14 179.8241 -0.1609 61.4042 -61.2405 -179.9162 -89.4191 89.8416 32.0799 -148.6594 149.0885 -31.6508 0.5982 -179.3461 -122.5029 57.5529 123.6475 -56.2967 179.3921 -0.2446 0.1166 -179.5201 -179.3868 0.2649 -0.1104 179.5412 179.739 -0.3164 -0.2973 179.6472 179.9563 -0.0544 -0.0074 179.9819 -179.9278 0.0439 0.0377 -179.9906 -0.0341 179.9918 179.9764 0.0023 -0.0258 179.9613 -179.9967 -0.0095 -0.0088 -179.9766 179.6273 -0.3406 -0.0035 179.9819 -179.6546 0.3309 -179.9394 0.0355 0.0463 -179.9788 179.9677 -0.0193 -0.0166 179.9964 -0.1068 179.9626 179.861 -0.0697 0.1129 -179.9565 -179.8725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,16,14,15,9,10,7,8,12,13,3,4,5,11,6,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:31O1OCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s5;s5;s4;s4;s2;s7s11;s8s11;s9;s10;s14s15;s2;s3;s3;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.335347 0.000000 2.399037 6.491026 0.000000 2.779874 7.943237 1.503977 0.000000 2.353895 4.152565 2.565370 3.885960 0.000000 1.212340 5.643085 1.520291 2.521341 1.490744 0.000000 3.640368 3.600207 2.961323 4.456894 1.407823 2.554281 0.000000 2.762208 3.697103 3.841065 4.994892 1.406405 2.473627 2.427518 0.000000 3.415139 8.717603 2.519411 1.403139 4.704408 3.358113 5.300920 5.725380 0.000000 3.428165 8.712598 2.519370 1.403119 4.704680 3.363436 5.298442 5.725597 2.427820 0.000000 4.972548 1.370419 5.188815 6.615397 2.788448 4.277513 2.410349 2.400222 7.397352 7.393555 0.000000 4.784251 2.316993 4.348658 5.843843 2.430481 3.818566 1.387428 2.804965 6.659015 6.654838 1.413490 0.000000 4.156713 2.466342 5.006001 6.277704 2.441142 3.774572 2.817839 1.394519 7.014385 7.012443 1.402043 2.458984 0.000000 4.427361 10.077464 3.802609 2.424536 6.009724 4.593704 6.665805 6.955077 1.397385 2.797765 8.743548 8.033245 8.286242 0.000000 4.437419 10.073176 3.802597 2.424534 6.009964 4.597612 6.663862 6.955289 2.797760 1.397407 8.740374 8.029816 8.284637 2.419767 0.000000 4.864201 10.694220 4.306345 2.802466 6.569722 5.106310 7.254897 7.498911 2.424549 2.424554 9.346329 8.640378 8.857192 1.398500 1.398479 0.000000 7.025608 1.450163 7.575471 8.964938 5.083768 6.534823 4.825448 4.266348 9.707468 9.702807 2.419957 3.664337 2.874877 11.032760 11.028705 11.640797 0.000000 3.118356 6.385053 1.111754 2.154500 2.814159 2.157583 2.865653 4.137478 2.667722 3.375509 5.155143 4.182849 5.157683 4.034450 4.532108 4.797031 7.546967 0.000000 3.122019 6.377375 1.111721 2.154606 2.809707 2.157894 2.861007 4.131680 3.377615 2.665359 5.147887 4.176725 5.150566 4.533748 4.033000 4.797240 7.538806 1.767340 0.000000 4.002268 4.455419 2.601703 4.077461 2.174359 2.800287 1.091306 3.421651 4.926374 4.923828 3.397742 2.138862 3.909122 6.277942 6.275965 6.856338 5.772786 2.321381 2.319686 0.000000 2.415485 4.614928 4.152011 5.040632 2.160340 2.641837 3.416241 1.097032 5.682405 5.684749 3.400963 3.901833 2.162253 6.784879 6.786874 7.279126 4.950804 4.591309 4.586363 4.322201 0.000000 3.565785 8.387279 2.728920 2.165043 4.573533 3.414061 5.101923 5.559057 1.087578 3.415311 7.108760 6.386891 6.770530 2.155981 3.885236 3.408172 9.370176 2.483902 3.714830 4.763484 5.575530 0.000000 3.588226 8.378214 2.728964 2.165081 4.574247 3.423597 5.097491 5.559715 3.415345 1.087562 7.101930 6.379294 6.767197 3.885228 2.155926 3.408119 9.361805 3.711649 2.479195 4.758884 5.580067 4.317313 0.000000 5.762184 2.494944 5.001476 6.503270 3.427314 4.718463 2.168449 3.892273 7.310164 7.304832 2.165361 1.087699 3.432913 8.688427 8.683974 9.302049 3.944654 4.705031 4.699432 2.487863 4.989248 7.014921 7.005148 0.000000 4.795035 2.777562 5.959375 7.147730 3.420444 4.626443 3.902454 2.152852 7.840185 7.838450 2.177547 3.448022 1.084646 9.061337 9.059877 9.617424 2.601092 6.154220 6.146813 4.993749 2.484817 7.590722 7.587799 4.334175 0.000000 5.181910 10.758107 4.674050 3.410307 6.765073 5.396446 7.417732 7.657013 2.156239 3.886440 9.440837 8.754003 8.968379 1.088692 3.406692 2.158979 11.689169 4.734391 5.479678 7.039407 7.453235 2.479489 4.973871 9.398535 9.711972 0.000000 5.197223 10.750959 4.674022 3.410297 6.765457 5.402373 7.414616 7.657372 3.886432 2.156252 9.435607 8.748395 8.965753 3.406693 1.088688 2.158959 11.682363 5.477342 4.732060 7.036249 7.456492 4.973874 2.479398 9.391193 9.709566 4.306328 0.000000 5.837004 11.768192 5.393831 3.889960 7.634049 6.160709 8.341444 8.520606 3.409671 3.409684 10.416202 9.726462 9.890716 2.159615 2.159606 1.087494 12.693744 5.862663 5.862886 7.939196 8.240947 4.305156 4.305099 10.388670 10.620151 2.487395 2.487391 0.000000 6.921709 2.097474 7.660713 8.996264 5.146865 6.536191 5.060026 4.205105 9.604815 9.827383 2.735882 4.031493 2.866825 10.912601 11.108386 11.607905 1.093774 7.580520 7.781108 6.047058 4.763348 9.183458 9.593292 4.435383 2.408432 11.489948 11.819132 12.643206 0.000000 6.923261 2.097473 7.658951 8.993358 5.146843 6.536205 5.060072 4.205125 9.828175 9.597330 2.735910 4.031577 2.866814 11.107988 10.904985 11.603628 1.093773 7.787430 7.570516 6.047174 4.763434 9.597566 9.172969 4.435536 2.408404 11.820953 11.479657 12.638559 1.814261 0.000000 8.053955 1.988558 8.440816 9.869488 6.017792 7.493592 5.583234 5.307724 10.619210 10.613694 3.254913 4.301221 3.928563 11.966374 11.961525 12.587314 1.098333 8.347718 8.339476 6.439952 6.035339 10.257722 10.247766 4.323143 3.698445 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13244 0.85922 0.97295 0.84367 1.32325 1.12225 0.96093 0.40528 0.21757 0.33637 1.13229 0.85938 0.94486 0.88927 0.98936 1.16062 1.30059 0.15954 0.34147 0.47271 1.17418 0.81403 0.71837 0.75183 0.88685 0.90307 0.92597 0.11671 0.17867 0.25849 1.17437 0.81390 0.75566 0.37885 0.89021 0.77734 0.92745 -0.15472 0.14618 -0.23691 1.17430 0.81386 0.75095 0.45212 0.90798 0.91815 0.80810 -0.07468 -0.27993 0.23794 1.17455 0.81371 0.79167 0.31616 0.93417 0.88605 0.67984 0.03820 0.06461 0.17544 1.17436 0.81397 0.75315 0.55224 0.94076 0.93979 0.74663 0.03505 0.11313 0.24131 1.17439 0.81395 0.75348 0.57182 0.92651 0.96092 0.72443 0.06860 0.15373 0.20848 1.17436 0.81401 0.75336 0.53122 0.92009 0.77654 0.93224 0.09169 0.24004 0.17370 1.17436 0.81401 0.75334 0.53115 0.92016 0.77709 0.93164 0.09336 0.24411 0.16966 1.17446 0.81396 0.78288 0.29074 0.77883 0.96843 0.79485 -0.04849 -0.08998 0.19466 1.17431 0.81404 0.74759 0.54983 0.92712 0.92965 0.78755 0.06876 0.15554 0.24186 1.17427 0.81408 0.74496 0.52655 0.93746 0.91683 0.80764 0.06447 0.10672 0.28264 1.17439 0.81411 0.75584 0.50896 0.91817 0.76514 0.93729 0.03373 0.23332 0.09404 1.17439 0.81411 0.75584 0.50887 0.91804 0.76483 0.93774 0.03279 0.23041 0.09774 1.17438 0.81415 0.75492 0.52006 0.93325 0.77213 0.91679 0.15036 0.24005 -0.02963 1.17432 0.81428 0.75193 0.68332 0.83654 0.84043 0.97520 0.15055 0.13032 0.18242 0.50646 0.25164 0.50654 0.25154 0.52070 0.22632 0.50913 0.21547 0.52078 0.24417 0.52081 0.24417 0.51382 0.22659 0.51861 0.22996 0.52006 0.25381 0.52006 0.25379 0.52006 0.25012 0.51639 0.25584 0.51639 0.25585 0.51354 0.23908 3.5103 0.9888 -0.0157 3.6470 -75.5570 -100.7937 -95.7146 -9.6464 0.2987 0.1206 15.1314 -10.1052 -5.0262 -9.6464 0.2987 0.1206 100.2110 11.0174 -0.3248 30.0628 -67.4765 2.0442 -27.6242 0.4916 -0.4165 -1.7727 -6530.7826 -504.8703 -341.3110 -130.1514 7.4091 30.9796 -0.1215 1.9198 3.5677 -1460.9145 -1323.9554 -159.6110 3.9709 0.8441 10.0606 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 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,16,14,15,9,10,7,8,12,13,3,4,5,11,6,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:31O1OCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s5;s5;s4;s4;s2;s7s11;s8s11;s9;s10;s14s15;s2;s3;s3;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.464569 0.000000 2.456680 6.611881 0.000000 2.847407 8.080892 1.516645 0.000000 2.407256 4.236148 2.606845 3.945510 0.000000 1.264809 5.735070 1.547416 2.574261 1.499073 0.000000 3.711546 3.676046 3.005511 4.515081 1.425373 2.573993 0.000000 2.829501 3.749964 3.903379 5.082569 1.420597 2.508362 2.443086 0.000000 3.480863 8.878407 2.550641 1.417011 4.781614 3.423526 5.381705 5.829961 0.000000 3.494159 8.861070 2.549351 1.417040 4.775032 3.425853 5.370132 5.823012 2.436868 0.000000 5.080452 1.396470 5.274313 6.720667 2.842976 4.341092 2.442824 2.438723 7.525342 7.510525 0.000000 4.868238 2.378148 4.408320 5.917803 2.461057 3.854001 1.402978 2.820377 6.756717 6.741778 1.419604 0.000000 4.235787 2.494574 5.073453 6.369800 2.466740 3.816890 2.831809 1.406294 7.126670 7.115356 1.420693 2.461574 0.000000 4.491405 10.250485 3.851954 2.460646 6.097906 4.670714 6.761455 7.069336 1.412693 2.819273 8.884441 8.145432 8.409523 0.000000 4.501778 10.235434 3.851220 2.460876 6.092764 4.672481 6.752270 7.063593 2.819681 1.412658 8.871868 8.133042 8.399905 2.443217 0.000000 4.929755 10.870506 4.364744 2.848142 6.662681 5.189612 7.356460 7.616823 2.449397 2.449132 9.491234 8.757613 8.983779 1.413975 1.413959 0.000000 7.128062 1.467950 7.685428 9.091890 5.151626 6.610716 4.896136 4.299760 9.856467 9.838545 2.455011 3.727683 2.894650 11.190949 11.175109 11.800032 0.000000 3.156907 6.487719 1.108392 2.169403 2.831912 2.158330 2.893010 4.171751 2.707749 3.410002 5.217153 4.226599 5.198266 4.095318 4.591305 4.868464 7.639932 0.000000 3.163140 6.471611 1.108216 2.168560 2.823171 2.158563 2.880073 4.162619 3.411604 2.702888 5.202345 4.211767 5.185849 4.591451 4.091178 4.866387 7.623207 1.770658 0.000000 4.075810 4.530541 2.641915 4.128429 2.193946 2.821066 1.094575 3.443538 5.001542 4.990390 3.426436 2.152791 3.926246 6.371473 6.362772 6.957613 5.847239 2.353932 2.342353 0.000000 2.461480 4.663720 4.203979 5.124563 2.160231 2.666777 3.426283 1.095286 5.781106 5.778291 3.439798 3.915391 2.179778 6.893116 6.890737 7.391044 4.976966 4.614145 4.608093 4.338921 0.000000 3.637752 8.549156 2.754946 2.177854 4.651594 3.477827 5.180449 5.666366 1.097164 3.432554 7.237547 6.483440 6.885911 2.175819 3.916819 3.441020 9.523690 2.512529 3.740926 4.832398 5.678018 0.000000 3.660473 8.516885 2.752610 2.177789 4.639413 3.481841 5.158786 5.653581 3.432516 1.097215 7.209920 6.455455 6.864962 3.916464 2.175754 3.440822 9.490501 3.736885 2.504648 4.811522 5.672950 4.341012 0.000000 5.849941 2.554809 5.058099 6.571481 3.461497 4.755212 2.185186 3.914039 7.403681 7.386866 2.166609 1.093990 3.441720 8.798103 8.783959 9.417277 4.020416 4.750454 4.735223 2.500091 5.009183 7.105960 7.074448 0.000000 4.872734 2.787536 6.034486 7.249523 3.451053 4.675367 3.925632 2.167104 7.961489 7.950425 2.195722 3.459407 1.093887 9.192749 9.183120 9.751392 2.592606 6.202009 6.189857 5.020108 2.507150 7.716462 7.696080 4.350989 0.000000 5.246049 10.935198 4.726242 3.450082 6.856148 5.475515 7.516870 7.774484 2.176793 3.915227 9.585863 8.870184 9.095910 1.095968 3.438104 2.179768 11.851838 4.798020 5.540559 7.136354 7.565203 2.501507 5.012420 9.512602 9.848014 0.000000 5.261835 10.909968 4.725065 3.450297 6.847920 5.478128 7.502036 7.765130 3.915631 2.176842 9.565012 8.849800 9.080009 3.438171 1.095964 2.179859 11.825119 5.539360 4.792577 7.122374 7.561322 5.012770 2.501508 9.489162 9.831961 4.346583 0.000000 5.904191 11.951347 5.460635 3.944035 7.733468 6.250539 8.450997 8.644394 3.443435 3.443293 10.568393 9.851622 10.023832 2.181905 2.181985 1.095894 12.858357 5.944089 5.941904 8.049722 8.358801 4.346618 4.346587 10.512586 10.760272 2.514179 2.514474 0.000000 7.008754 2.134130 7.765724 9.118526 5.207658 6.603907 5.130947 4.228302 9.749489 9.956296 2.780723 4.099963 2.882570 11.064275 11.247380 11.759323 1.106665 7.670211 7.860380 6.123803 4.774961 9.334957 9.715933 4.520552 2.388060 11.646471 11.954345 12.799340 0.000000 7.006891 2.133804 7.759316 9.109162 5.204569 6.600208 5.127369 4.226692 9.962788 9.721580 2.779182 4.097061 2.882086 11.249999 11.036374 11.745936 1.106648 7.870707 7.647893 6.119738 4.773947 9.737596 9.293058 4.517606 2.389969 11.966743 11.607370 12.784899 1.810557 0.000000 8.184355 2.049028 8.600361 10.041209 6.125995 7.607251 5.710663 5.363293 10.812458 10.792793 3.326104 4.426595 3.964993 12.167241 12.149707 12.788407 1.099387 8.497705 8.480105 6.579287 6.071823 10.455430 10.419031 4.476727 3.686816 12.824623 12.794906 13.856474 1.804828 1.804900 0.000000 1.9696769 0.1589619 0.1555779 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= 188 188 188 188 188 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7252 LenP2D= 23802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.59D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 188 188 188 188 188 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -729.181335379731 -729.215914181591 -0.034578801860 -729.381315606496 -0.165401424905 -729.372775139937 0.008540466560 -729.454698759236 -0.081923619299 -729.460876887423 -0.006178128188 -729.461269717670 -0.000392830246 -729.461370137586 -0.000100419916 -729.461374309417 -0.000004171831 -729.461375874415 -0.000001564998 -729.461375880698 -0.000000006283 -729.461376195190 -0.000000314492 -729.461376294388 -0.000000099197 -729.461376318629 -0.000000024241 -729.461376320349 -0.000000001721 -729.461376320413 -0.000000000064 -729.461376320415 -0.000000000002 -729.461376320474 -0.000000000059 -729.461376320 18 7.266273854664e+02 -3.819277549830e+03 1.303329722385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38106662e+00 3.89031759e-01 -6.18670859e-03 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 8 8 6 6 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 1 1 -0.029536538 -0.071628079 0.001755832 0.009717282 0.006414977 -0.000175716 -0.004423262 0.014071690 -0.000299045 0.008756246 0.006731757 -0.000275698 -0.005891588 -0.005548972 0.000148673 0.029957235 0.059674648 -0.001501645 -0.006010136 0.010201242 -0.000278650 -0.001816036 -0.010807842 0.000308676 0.001074786 -0.000498371 -0.001747307 0.001097155 -0.000371238 0.001718725 -0.001291651 0.014027448 -0.000433453 -0.001320125 -0.000965259 0.000020133 0.001104856 -0.004368018 0.000123028 -0.004961182 -0.002088339 -0.009559070 -0.004912249 -0.001469751 0.009733508 -0.009163060 -0.002243903 0.000108954 0.006830673 0.011626440 -0.000329715 0.001114073 -0.002196925 0.001477961 0.001070867 -0.002332164 -0.001402963 -0.001411648 0.001720699 -0.000043915 -0.001285180 0.001998209 -0.000057024 0.003480322 0.001270880 -0.004930095 0.003531294 0.001594952 0.004838998 0.002928977 0.002593873 -0.000081306 0.004111435 -0.004652753 0.000151564 -0.002752318 -0.000670525 -0.004297459 -0.002731292 -0.000381784 0.004351268 -0.005630399 -0.001207665 0.000052541 0.001698729 -0.007169519 -0.004715590 0.001670129 -0.006858078 0.005138624 0.004992603 -0.006467630 0.000200167 0.071628079 0.011581577 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -729.470916670648 -729.471031652943 -0.000114982294 -729.471031822257 -0.000000169314 -729.471045374925 -0.000013552668 -729.471043117678 0.000002257247 -729.471045956276 -0.000002838598 -729.471045911411 0.000000044866 -729.471045988587 -0.000000077177 -729.471045989300 -0.000000000713 -729.471045989369 -0.000000000069 -729.471045989369 0.000000000000 -729.471045989 11 7.257570778712e+02 -3.790125773031e+03 1.289267758646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13254 0.85914 0.97672 0.86731 1.31445 1.09325 0.95578 0.41958 0.23955 0.35003 1.13233 0.85935 0.94649 0.89981 0.97906 1.14878 1.30060 0.17521 0.34091 0.47573 1.17421 0.81405 0.71814 0.75579 0.87794 0.89451 0.92854 0.11644 0.17987 0.25070 1.17440 0.81395 0.75477 0.39578 0.88151 0.77561 0.92014 -0.15188 0.14974 -0.23697 1.17434 0.81391 0.74999 0.46760 0.89849 0.91168 0.80303 -0.08822 -0.27388 0.24002 1.17465 0.81374 0.78974 0.37030 0.91872 0.86690 0.66400 0.03880 0.05897 0.19059 1.17439 0.81400 0.75298 0.56668 0.93117 0.93381 0.74326 0.04007 0.11081 0.24455 1.17441 0.81396 0.75423 0.57900 0.91944 0.95812 0.72140 0.06992 0.15510 0.20991 1.17440 0.81404 0.75307 0.54717 0.91176 0.77131 0.92595 0.08689 0.24215 0.16887 1.17440 0.81404 0.75303 0.54700 0.91202 0.77217 0.92485 0.08961 0.24647 0.16309 1.17450 0.81400 0.78078 0.31646 0.76879 0.95938 0.78994 -0.04592 -0.09039 0.19794 1.17433 0.81407 0.74743 0.55647 0.91800 0.92783 0.78515 0.06138 0.14675 0.24543 1.17431 0.81410 0.74540 0.53937 0.92999 0.91006 0.79963 0.06105 0.09695 0.28432 1.17442 0.81414 0.75551 0.52058 0.90888 0.76327 0.93059 0.03749 0.23597 0.09069 1.17442 0.81414 0.75550 0.52059 0.90857 0.76299 0.93122 0.03517 0.23292 0.09599 1.17442 0.81417 0.75488 0.53354 0.92595 0.76728 0.90897 0.14723 0.24238 -0.02807 1.17435 0.81431 0.74896 0.68977 0.84431 0.82321 0.96748 0.15841 0.12953 0.18648 0.50760 0.25185 0.50780 0.25207 0.51851 0.23144 0.50913 0.21354 0.51671 0.25610 0.51673 0.25627 0.51111 0.23483 0.51489 0.23948 0.51645 0.26116 0.51645 0.26111 0.51620 0.25822 0.51132 0.26204 0.51132 0.26198 0.51256 0.23826 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 28 29 30 31 O O C C 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 H H -0.208357 -0.258278 -0.710200 0.522953 0.303046 0.113577 -0.311707 -0.355482 -0.395605 -0.396687 0.334520 -0.376847 -0.355176 -0.231542 -0.231518 -0.240750 -0.536813 0.240542 0.240135 0.250047 0.277327 0.227188 0.227001 0.254062 0.245628 0.222394 0.222436 0.225586 0.226638 0.226701 0.249183 0.00000 1.42830805e+00 4.22895844e-01 -7.03887973e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6304 1.0749 -0.0018 3.7862 -74.5629 -101.2893 -96.1667 -10.4452 0.3738 0.0730 16.1101 -10.6163 -5.4938 -10.4452 0.3738 0.0730 106.0598 10.7590 0.0635 31.9826 -75.7798 2.8032 -29.1748 0.3202 -0.2729 -1.8092 -6653.4839 -518.8084 -345.7515 -171.5519 10.7463 26.8167 -0.3028 1.2884 3.2725 -1508.3545 -1367.1289 -162.9124 3.4768 0.5733 8.3434 0 -729.471046 7.592E-9 6.127E-5 11.9774281,-7.8929555,-4.0844726,-7.7657261,0.2779439,0.0542663 C01 [X(C15H14O2)] 1.4283081 0.4228958 -0.0007039 @ 0.000111900 0.000249971 -0.000035256 -0.000080550 -0.000047250 -0.000009816 0.000159522 -0.000060919 0.000011463 -0.000100430 -0.000011521 -0.000008394 0.000051246 -0.000021372 -0.000007702 -0.000179524 -0.000347528 0.000065147 0.000068919 -0.000000413 -0.000003516 -0.000069970 0.000008629 -0.000006661 0.000048050 0.000021327 -0.000035904 0.000048556 0.000019780 0.000040468 0.000111914 0.000024454 0.000001833 -0.000030751 0.000110051 -0.000001575 -0.000005602 -0.000040280 0.000001645 -0.000017765 -0.000001277 -0.000015595 -0.000011699 0.000000578 0.000022475 -0.000029336 -0.000008269 -0.000000836 0.000009123 -0.000017616 0.000005709 -0.000019956 0.000065825 0.000002526 -0.000026455 0.000066630 -0.000023829 -0.000016435 0.000014164 -0.000002500 -0.000013592 -0.000032347 0.000001127 0.000003064 -0.000008399 -0.000005249 0.000005124 -0.000008535 0.000007918 0.000006298 -0.000004108 0.000000702 -0.000016591 0.000004284 -0.000001181 -0.000012160 0.000001534 -0.000016903 -0.000011124 0.000001879 0.000019554 -0.000013114 0.000004185 0.000001266 0.000014063 0.000008329 -0.000025743 0.000010116 0.000008177 0.000019519 0.000007158 0.000000038 -0.000000690 212.15929999999992 AuxInfo=1/0/N:17,16,14,15,9,10,7,8,12,13,3,4,5,11,6,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:31O1OCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s5;s5;s4;s4;s2;s7s11;s8s11;s9;s10;s14s15;s2;s3;s3;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000231093 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:17,16,14,15,9,10,7,8,12,13,3,4,5,11,6,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:31O1OCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s5;s5;s4;s4;s2;s7s11;s8s11;s9;s10;s14s15;s2;s3;s3;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13452.inp" -scrdir="/scratch/" chk=000231093-Freq.chk nprocshared=4 mem=3GB #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 000231093 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 16 16 12 12 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 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 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 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 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| 0.000353 0.000061 0.015360 0.006672 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.647703e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1045.6299068227 198 464 198 60 60 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 31 31 31 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 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,16,14,15,9,10,7,8,12,13,3,4,5,11,6,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:31O1OCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s5;s5;s4;s4;s2;s7s11;s8s11;s9;s10;s14s15;s2;s3;s3;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.464569 0.000000 2.456680 6.611881 0.000000 2.847406 8.080892 1.516644 0.000000 2.407256 4.236148 2.606845 3.945510 0.000000 1.264809 5.735070 1.547416 2.574261 1.499073 0.000000 3.711546 3.676046 3.005512 4.515081 1.425374 2.573993 0.000000 2.829500 3.749964 3.903379 5.082569 1.420597 2.508361 2.443086 0.000000 3.480863 8.878407 2.550640 1.417011 4.781614 3.423526 5.381705 5.829960 0.000000 3.494159 8.861071 2.549351 1.417040 4.775031 3.425853 5.370133 5.823012 2.436867 0.000000 5.080452 1.396471 5.274313 6.720666 2.842976 4.341092 2.442824 2.438723 7.525341 7.510524 0.000000 4.868238 2.378148 4.408321 5.917803 2.461057 3.854001 1.402978 2.820377 6.756716 6.741779 1.419603 0.000000 4.235787 2.494574 5.073453 6.369800 2.466739 3.816889 2.831809 1.406294 7.126669 7.115356 1.420693 2.461574 0.000000 4.491404 10.250485 3.851954 2.460646 6.097906 4.670714 6.761456 7.069336 1.412693 2.819272 8.884441 8.145432 8.409523 0.000000 4.501778 10.235434 3.851220 2.460876 6.092764 4.672481 6.752271 7.063593 2.819681 1.412658 8.871867 8.133042 8.399904 2.443217 0.000000 4.929755 10.870506 4.364744 2.848142 6.662680 5.189612 7.356460 7.616823 2.449397 2.449132 9.491233 8.757613 8.983779 1.413974 1.413959 0.000000 7.128063 1.467949 7.685429 9.091890 5.151626 6.610716 4.896136 4.299760 9.856467 9.838545 2.455012 3.727683 2.894651 11.190950 11.175109 11.800032 0.000000 3.156907 6.487720 1.108392 2.169402 2.831912 2.158331 2.893011 4.171751 2.707748 3.410001 5.217153 4.226599 5.198266 4.095317 4.591305 4.868464 7.639933 0.000000 3.163139 6.471611 1.108216 2.168560 2.823170 2.158563 2.880072 4.162618 3.411604 2.702888 5.202344 4.211767 5.185848 4.591451 4.091178 4.866387 7.623207 1.770658 0.000000 4.075811 4.530542 2.641915 4.128429 2.193947 2.821067 1.094575 3.443538 5.001542 4.990391 3.426436 2.152792 3.926246 6.371473 6.362772 6.957613 5.847239 2.353932 2.342353 0.000000 2.461480 4.663720 4.203979 5.124563 2.160230 2.666777 3.426283 1.095286 5.781106 5.778291 3.439798 3.915391 2.179778 6.893116 6.890737 7.391044 4.976967 4.614145 4.608092 4.338921 0.000000 3.637752 8.549157 2.754946 2.177854 4.651594 3.477828 5.180450 5.666366 1.097164 3.432554 7.237547 6.483440 6.885912 2.175819 3.916819 3.441019 9.523691 2.512529 3.740926 4.832399 5.678018 0.000000 3.660473 8.516885 2.752610 2.177789 4.639413 3.481841 5.158786 5.653580 3.432516 1.097216 7.209920 6.455455 6.864962 3.916465 2.175755 3.440822 9.490501 3.736884 2.504648 4.811522 5.672950 4.341013 0.000000 5.849941 2.554809 5.058099 6.571480 3.461497 4.755211 2.185185 3.914039 7.403680 7.386866 2.166609 1.093990 3.441719 8.798103 8.783958 9.417276 4.020415 4.750454 4.735222 2.500091 5.009183 7.105960 7.074447 0.000000 4.872734 2.787536 6.034486 7.249523 3.451053 4.675367 3.925632 2.167105 7.961489 7.950425 2.195722 3.459407 1.093887 9.192748 9.183120 9.751391 2.592607 6.202009 6.189857 5.020108 2.507151 7.716463 7.696079 4.350989 0.000000 5.246049 10.935198 4.726242 3.450082 6.856148 5.475515 7.516871 7.774484 2.176793 3.915226 9.585863 8.870184 9.095909 1.095968 3.438104 2.179767 11.851839 4.798020 5.540559 7.136354 7.565203 2.501507 5.012420 9.512601 9.848013 0.000000 5.261834 10.909968 4.725065 3.450297 6.847920 5.478128 7.502036 7.765130 3.915631 2.176842 9.565011 8.849800 9.080008 3.438171 1.095964 2.179859 11.825119 5.539360 4.792578 7.122374 7.561321 5.012771 2.501508 9.489161 9.831961 4.346583 0.000000 5.904190 11.951348 5.460635 3.944035 7.733468 6.250539 8.450998 8.644394 3.443436 3.443293 10.568393 9.851622 10.023832 2.181905 2.181985 1.095894 12.858358 5.944089 5.941905 8.049723 8.358801 4.346618 4.346587 10.512586 10.760272 2.514178 2.514475 0.000000 7.008754 2.134130 7.765725 9.118526 5.207658 6.603907 5.130948 4.228303 9.749489 9.956296 2.780723 4.099963 2.882571 11.064275 11.247381 11.759323 1.106665 7.670212 7.860380 6.123803 4.774962 9.334958 9.715933 4.520553 2.388060 11.646472 11.954345 12.799340 0.000000 7.006892 2.133804 7.759317 9.109162 5.204569 6.600208 5.127369 4.226692 9.962788 9.721580 2.779183 4.097061 2.882086 11.249999 11.036374 11.745936 1.106649 7.870708 7.647892 6.119739 4.773948 9.737597 9.293058 4.517606 2.389969 11.966743 11.607370 12.784900 1.810557 0.000000 8.184355 2.049028 8.600362 10.041209 6.125995 7.607251 5.710663 5.363293 10.812457 10.792793 3.326104 4.426595 3.964993 12.167241 12.149707 12.788407 1.099387 8.497705 8.480105 6.579288 6.071823 10.455430 10.419031 4.476727 3.686816 12.824623 12.794906 13.856474 1.804828 1.804900 0.000000 C15H14O2 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 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,16,14,15,9,10,7,8,12,13,3,4,5,11,6,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:31O1OCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s5;s5;s4;s4;s2;s7s11;s8s11;s9;s10;s14s15;s2;s3;s3;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9696771 0.1589619 0.1555779 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7252 LenP2D= 23802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.59D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 188 188 188 188 188 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -729.201180944117 -729.196595864307 0.004585079811 -729.379060147959 -0.182464283653 -729.380884913416 -0.001824765457 -729.453768655354 -0.072883741938 -729.470238622338 -0.016469966984 -729.470823399348 -0.000584777011 -729.471034886140 -0.000211486791 -729.471043476640 -0.000008590500 -729.471042436578 0.000001040062 -729.471042316000 0.000000120579 -729.471042789932 -0.000000473932 -729.471042843395 -0.000000053463 -729.471042874477 -0.000000031082 -729.471042878339 -0.000000003861 -729.471042878408 -0.000000000069 -729.471042878434 -0.000000000026 -729.471042878453 -0.000000000020 -729.471042878 18 7.257570952033e+02 -3.790125827378e+03 1.289267782473e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024030. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.63D-15 1.04D-09 XBig12= 6.08D+02 1.80D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.63D-15 1.04D-09 XBig12= 2.02D+02 2.99D+00. 93 vectors produced by pass 2 Test12= 8.63D-15 1.04D-09 XBig12= 7.36D-01 8.96D-02. 93 vectors produced by pass 3 Test12= 8.63D-15 1.04D-09 XBig12= 4.89D-04 2.83D-03. 69 vectors produced by pass 4 Test12= 8.63D-15 1.04D-09 XBig12= 6.04D-08 2.61D-05. 12 vectors produced by pass 5 Test12= 8.63D-15 1.04D-09 XBig12= 3.65D-12 2.39D-07. 3 vectors produced by pass 6 Test12= 8.63D-15 1.04D-09 XBig12= 9.07D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 456 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.246 14.582 126.008 -0.181 -0.069 116.186 469.011 63.347 268.204 -0.365 -0.157 222.147 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1558.400S Wed Jan 3 19:42:54 2018 -18.80937 -18.74653 -9.98519 -9.98270 -9.96299 -9.92394 -9.92026 -9.91901 -9.91867 -9.91686 -9.91063 -9.90973 -9.89897 -9.89890 -9.89825 -9.89746 -9.89741 -0.98522 -0.94230 -0.79004 -0.77086 -0.71516 -0.70046 -0.69141 -0.66609 -0.65440 -0.63189 -0.56594 -0.56334 -0.53900 -0.52617 -0.50011 -0.48578 -0.45393 -0.44237 -0.42690 -0.42616 -0.41587 -0.41314 -0.40032 -0.38898 -0.38332 -0.37292 -0.36763 -0.36460 -0.36010 -0.34849 -0.33887 -0.32423 -0.31663 -0.30830 -0.29499 -0.29116 -0.29063 -0.28323 -0.24238 -0.21742 -0.21384 -0.20846 -0.19632 -0.08813 -0.05068 -0.03007 -0.02990 -0.00017 0.03098 0.07927 0.08129 0.08924 0.09919 0.10325 0.11087 0.12743 0.13556 0.14213 0.14366 0.14872 0.15507 0.15671 0.15779 0.16243 0.16312 0.17485 0.17996 0.18750 0.20045 0.21859 0.21988 0.22605 0.22646 0.24763 0.26189 0.26316 0.27186 0.27552 0.28751 0.29112 0.29394 0.29946 0.30103 0.31901 0.32060 0.32893 0.33071 0.35046 0.35295 0.35473 0.35942 0.36758 0.37565 0.37855 0.38078 0.38581 0.39443 0.39676 0.40806 0.40861 0.41217 0.42036 0.42428 0.43148 0.44089 0.44486 0.46429 0.46730 0.48872 0.49349 0.49721 0.51221 0.52283 0.54125 0.54985 0.58767 0.60181 0.61928 0.62012 0.62661 0.62908 0.64123 0.65519 0.67086 0.70390 0.73065 0.73859 0.75951 0.76699 0.78026 0.81694 0.85244 0.85350 0.86297 0.89913 0.91170 0.92421 0.93469 0.93901 0.94551 0.96967 0.99082 1.01194 1.03470 1.03807 1.03852 1.06270 1.07531 1.10707 1.10811 1.11441 1.15569 1.16133 1.17035 1.22330 1.24327 1.30396 1.30858 1.35001 1.40710 1.46742 1.49535 1.69070 1.76451 22.26200 22.38511 22.49791 22.50107 22.54511 22.56043 22.56060 22.57931 22.63885 22.67739 22.67867 22.68544 22.71761 22.77184 22.78602 41.54010 41.55638 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 28 29 30 31 O O C C 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 H H -0.208356 -0.258277 -0.710208 0.522953 0.303050 0.113567 -0.311696 -0.355501 -0.395604 -0.396683 0.334534 -0.376854 -0.355182 -0.231553 -0.231508 -0.240756 -0.536827 0.240544 0.240143 0.250050 0.277332 0.227187 0.227002 0.254064 0.245629 0.222399 0.222431 0.225588 0.226640 0.226706 0.249184 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C C C C C C C C C -0.208356 -0.258277 -0.229521 0.522953 0.303050 0.113567 -0.061647 -0.078169 -0.168417 -0.169681 0.334534 -0.122790 -0.109553 -0.009154 -0.009076 -0.015168 0.165704 0.00000 -1.42579253e+00 -4.31246301e-01 7.24525507e-03 2.76245925e+02 1.45815093e+01 1.26007831e+02 -1.80845269e-01 -6.86001472e-02 1.16185650e+02 -16.9046 -9.3040 -5.8425 -0.0003 0.0005 0.0008 5.3310 16.0062 53.6923 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 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|A|A|A|A|A|A|A|A|A|A|A|A -16.6780 13.9298 53.6860 58.6046 75.9909 130.4630 134.0389 194.9000 210.2030 241.3901 289.2783 308.3037 327.2466 386.5822 401.9832 414.6375 474.8197 485.8494 499.2035 546.1001 568.7779 602.0753 617.4311 627.3363 699.5963 713.3165 734.5256 767.1820 798.1529 824.2267 832.6299 834.5446 848.4308 920.4599 923.1974 969.4804 971.1568 975.8593 982.6533 987.6159 990.4524 992.3571 1004.2997 1027.3581 1080.6500 1110.0972 1115.1237 1155.8048 1169.4862 1172.5383 1174.5778 1188.0580 1215.3930 1228.3737 1240.5411 1295.5647 1307.4005 1326.7320 1373.1427 1385.3845 1427.2174 1434.9150 1441.1260 1447.7445 1466.8508 1470.1760 1485.7598 1499.2390 1564.2035 1590.3162 1597.1437 1617.8348 1623.9568 2967.4287 2977.0194 3029.9145 3059.0269 3116.1033 3116.9949 3131.3775 3131.9390 3144.0769 3147.3361 3148.2131 3162.1582 3167.5657 3172.5501 4.2525 4.5799 5.1552 3.5897 4.3271 4.4781 5.8933 4.1514 1.1648 4.4649 4.1920 5.7201 2.0123 6.4751 2.7964 2.9551 3.7038 3.3263 4.1102 5.7784 2.4739 5.6263 6.3918 7.0732 2.4423 1.8914 3.5923 3.4241 4.6389 1.2562 3.3834 1.6236 1.2528 1.5412 2.0713 1.4178 1.3936 5.5384 8.3834 1.3697 2.6178 1.8495 2.4042 2.1561 1.5976 1.2600 1.3366 1.3461 1.0932 1.2620 1.0875 1.1258 1.8451 3.0200 3.3101 1.8209 1.4504 1.2656 5.2107 8.3458 3.6285 1.2432 2.1903 1.1424 1.0500 1.0679 2.4076 2.4115 7.5724 7.4929 6.1334 6.2543 6.8474 1.0326 1.0601 1.0987 1.1044 1.0857 1.0879 1.1000 1.0913 1.0961 1.0880 1.0875 1.1016 1.0954 1.0969 0.0007 0.0005 0.0088 0.0073 0.0147 0.0449 0.0624 0.0929 0.0303 0.1533 0.2067 0.3203 0.1270 0.5701 0.2662 0.2993 0.4920 0.4626 0.6035 1.0153 0.4715 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