Gaussian 09 GINC-KIMIK2032 CBGUSER 000259255 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 200.1518999999999 0 1 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,7,8,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ONNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s5;s6;s7;s8;s2s9;s3s10;s11s13;s12s14;s4;s9;s10;s11;s12;s15;s16;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27681.inp" -scrdir="/scratch/" chk=000259255.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 000259255 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 16 4 24 13 25 26 14 27 28 5 6 17 7 9 8 10 8 11 12 13 18 14 19 15 20 16 21 15 16 22 23 1.4241 0.9828 1.4157 1.0094 1.0096 1.4158 1.0094 1.0096 1.5276 1.5277 1.1133 1.4281 1.3763 1.4281 1.3763 1.4673 1.3874 1.3874 1.4232 1.0866 1.4232 1.0867 1.4026 1.0882 1.4026 1.0882 1.4074 1.4075 1.0866 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 13 13 25 14 14 27 1 1 1 5 5 6 4 4 7 4 4 8 5 5 8 6 6 7 5 5 13 6 6 14 7 7 15 8 8 16 2 2 9 3 3 10 11 11 13 12 12 14 1 2 2 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 24 25 26 26 27 28 28 5 6 17 6 17 17 7 9 9 8 10 10 8 11 11 7 12 12 13 18 18 14 19 19 15 20 20 16 21 21 9 15 15 10 16 16 13 22 22 14 23 23 110.3888 116.4171 116.3887 112.1668 116.4335 116.4047 112.1748 112.8339 112.8441 103.2079 102.5859 112.8752 112.8653 109.9548 128.3165 121.7276 109.953 128.3095 121.7364 108.7241 120.0576 131.2165 108.7253 120.0506 131.2224 117.8273 121.1398 121.03 117.824 121.1398 121.0332 119.1368 120.8654 119.9977 119.1392 120.8631 119.9976 119.1187 119.9946 120.766 119.1198 119.9966 120.763 120.4804 119.3302 120.1829 120.4825 119.3319 120.1791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D70 D71 D72 D73 D74 D75 24 24 24 25 25 26 26 27 27 28 28 1 1 6 6 17 17 1 1 5 5 17 17 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 5 5 11 11 5 5 8 8 6 6 7 7 5 5 18 18 6 6 19 19 7 7 20 20 8 8 21 21 2 2 9 9 3 3 10 10 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 13 13 13 13 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 5 6 17 9 15 9 15 10 16 10 16 7 9 7 9 7 9 8 10 8 10 8 10 8 11 8 11 13 18 13 18 7 12 7 12 14 19 14 19 6 12 6 12 15 20 15 20 16 21 16 21 2 15 2 15 3 16 3 16 13 22 13 22 14 23 14 23 11 22 11 22 12 23 12 23 -57.8674 57.8499 179.988 160.0032 -23.96 24.2138 -159.7494 -160.0393 23.9207 -24.197 159.763 124.0035 -56.3773 2.2938 -178.087 -119.463 60.1562 -123.9965 56.3853 -2.2938 178.088 119.4698 -60.1484 -1.5143 178.9222 178.8369 -0.7266 -178.9845 0.4042 0.5947 179.9834 1.5143 -178.9213 -178.8379 0.7265 178.9786 -0.4063 -0.5995 -179.9843 0.0 -179.4988 179.4977 -0.001 0.6012 -179.4822 -178.8492 1.0674 -0.5967 179.4911 178.8549 -1.0574 175.6319 -0.3735 -3.7575 -179.7628 -175.6301 0.3787 3.7554 179.7642 -0.3899 -179.4706 179.6927 0.612 0.386 179.4603 -179.701 -0.6267 -175.6943 3.3785 0.2762 179.349 175.6967 -3.3697 -0.2772 -179.3436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6621 LenP2D= 22493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.91D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00544 0.00783 0.01269 0.01372 0.01474 0.01478 0.01483 0.01484 0.01572 0.01700 0.01781 0.01809 0.01955 0.01971 0.02009 0.02022 0.02071 0.02109 0.02117 0.02163 0.02166 0.02178 0.02227 0.05334 0.06948 0.07057 0.13989 0.15019 0.15983 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16032 0.16090 0.17356 0.22098 0.22441 0.22900 0.23524 0.23564 0.24106 0.24611 0.24851 0.24988 0.25000 0.28343 0.29129 0.32424 0.34551 0.35021 0.35048 0.35203 0.35205 0.35208 0.35439 0.36345 0.36959 0.38928 0.40374 0.40624 0.42795 0.43015 0.43107 0.44117 0.44224 0.45215 0.46039 0.46057 0.46071 0.46497 0.46805 0.47755 0.48888 0.51061 0.56044 RFO step: Lambda=-1.98358875D-07. 1 2 0.00097005 0.00000052 0.00001193 0.00001192 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 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 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 D70 D71 D72 D73 D74 D75 2.79675 1.87432 2.64368 1.91860 1.91861 2.64370 1.91861 1.91862 2.89486 2.89487 2.08929 2.69819 2.64233 2.69818 2.64231 2.79099 2.66674 2.66676 2.70217 2.07271 2.70215 2.07271 2.66923 2.07136 2.66924 2.07136 2.69702 2.69700 2.07371 2.07370 1.87986 2.10939 2.10825 2.06554 2.10937 2.10829 2.06552 2.00011 1.99996 1.78577 1.78978 1.94717 1.94719 1.92043 2.23393 2.12881 1.92045 2.23389 2.12883 1.89634 2.07824 2.30845 1.89631 2.07820 2.30852 2.07767 2.10344 2.10203 2.07767 2.10344 2.10204 2.08779 2.11148 2.08391 2.08781 2.11147 2.08391 2.10092 2.10330 2.07896 2.10095 2.10327 2.07896 2.11484 2.08953 2.07881 2.11483 2.08956 2.07880 -1.03153 1.03109 3.14134 -3.13716 0.00142 0.00017 3.13875 3.13717 -0.00135 0.00036 -3.13816 2.22683 -0.92034 0.04865 -3.09852 -2.03752 1.09850 -2.22691 0.91987 -0.04863 3.09815 2.03752 -1.09888 -0.03213 3.12609 3.11465 -0.01032 -3.13260 0.01870 0.00282 -3.12906 0.03209 -3.12619 -3.11432 0.01058 3.13287 -0.01840 -0.00298 3.12894 0.00002 -3.12186 3.12198 0.00010 0.00805 -3.13642 -3.11226 0.02646 -0.00820 3.13632 3.11203 -0.02664 -3.13785 0.00671 -0.00596 3.13860 3.13786 -0.00675 0.00594 -3.13868 0.00141 3.13944 -3.13735 0.00068 -0.00146 -3.13951 3.13725 -0.00080 3.13566 -0.00239 -0.00890 3.13623 -3.13557 0.00250 0.00905 -3.13606 -0.00005 0.00006 -0.00004 0.00003 0.00003 -0.00003 0.00003 0.00003 0.00005 0.00005 0.00001 -0.00004 0.00007 -0.00004 0.00007 0.00005 0.00007 0.00007 0.00002 0.00004 0.00003 0.00004 0.00004 0.00002 0.00004 0.00002 0.00003 0.00003 0.00003 0.00003 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00003 0.00003 0.00001 -0.00004 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00004 0.00004 -0.00002 -0.00002 0.00002 0.00002 -0.00004 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00010 -0.00016 0.00008 0.00006 -0.00016 0.00008 0.00006 0.00023 0.00023 -0.00018 -0.00009 0.00018 -0.00009 0.00018 0.00016 0.00015 0.00015 0.00003 0.00013 0.00003 0.00013 0.00017 0.00006 0.00017 0.00006 -0.00003 -0.00003 0.00009 0.00009 0.00023 0.00002 -0.00009 0.00025 0.00002 -0.00010 0.00025 0.00022 0.00022 0.00032 -0.00019 -0.00030 -0.00031 0.00010 -0.00001 -0.00008 0.00010 -0.00001 -0.00009 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00009 0.00019 -0.00028 0.00009 0.00019 -0.00028 0.00004 0.00008 -0.00012 0.00004 0.00008 -0.00012 -0.00015 0.00015 0.00001 -0.00015 0.00015 0.00001 -0.00007 -0.00003 0.00010 -0.00007 -0.00003 0.00010 -0.00004 0.00004 0.00000 0.00061 0.00081 -0.00041 -0.00021 -0.00062 -0.00081 0.00039 0.00019 0.00068 0.00065 0.00041 0.00038 0.00102 0.00100 -0.00068 -0.00065 -0.00041 -0.00038 -0.00102 -0.00099 -0.00028 -0.00014 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0.00002 0.00005 -0.00007 0.00002 0.00005 -0.00007 0.00006 -0.00014 0.00008 0.00005 -0.00014 0.00008 -0.00023 0.00024 0.00001 -0.00014 0.00063 -0.00030 0.00047 0.00014 -0.00063 0.00027 -0.00050 0.00100 0.00073 0.00039 0.00012 0.00105 0.00078 -0.00100 -0.00071 -0.00039 -0.00010 -0.00105 -0.00075 -0.00026 -0.00011 -0.00001 0.00014 0.00029 0.00020 -0.00001 -0.00010 0.00026 0.00012 -0.00001 -0.00015 -0.00031 -0.00021 0.00001 0.00011 0.00000 0.00016 -0.00017 -0.00001 0.00002 0.00004 0.00021 0.00022 -0.00002 -0.00004 -0.00020 -0.00022 0.00048 -0.00028 0.00057 -0.00019 -0.00048 0.00028 -0.00058 0.00018 -0.00031 -0.00007 -0.00033 -0.00009 0.00032 0.00006 0.00034 0.00008 -0.00032 -0.00056 0.00044 0.00020 0.00031 0.00056 -0.00045 -0.00020 -0.00037 0.00010 -0.00004 0.00005 0.00006 -0.00004 0.00005 0.00006 0.00026 0.00026 0.00001 -0.00012 0.00014 -0.00012 0.00014 0.00018 0.00014 0.00014 0.00010 0.00011 0.00010 0.00012 0.00012 0.00005 0.00012 0.00005 0.00004 0.00004 0.00008 0.00008 -0.00004 0.00002 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0.00026 0.00069 0.00071 -0.00026 -0.00025 2.79638 1.87442 2.64364 1.91866 1.91867 2.64366 1.91866 1.91868 2.89512 2.89512 2.08930 2.69807 2.64248 2.69806 2.64246 2.79117 2.66688 2.66689 2.70226 2.07282 2.70225 2.07282 2.66935 2.07142 2.66936 2.07141 2.69706 2.69703 2.07379 2.07377 1.87982 2.10941 2.10807 2.06570 2.10939 2.10810 2.06568 2.00067 2.00053 1.78616 1.78955 1.94649 1.94650 1.92055 2.23390 2.12872 1.92057 2.23386 2.12874 1.89631 2.07830 2.30841 1.89629 2.07827 2.30847 2.07778 2.10367 2.10170 2.07778 2.10367 2.10170 2.08779 2.11162 2.08377 2.08781 2.11161 2.08377 2.10079 2.10350 2.07889 2.10081 2.10348 2.07889 2.11482 2.08936 2.07899 2.11481 2.08939 2.07898 -1.03180 1.03138 3.14135 -3.13669 0.00286 -0.00054 3.13901 3.13670 -0.00280 0.00102 -3.13847 2.22850 -0.91896 0.04945 -3.09802 -2.03545 1.10027 -2.22858 0.91851 -0.04943 3.09766 2.03546 -1.10063 -0.03266 3.12584 3.11439 -0.01030 -3.13223 0.01892 0.00286 -3.12917 0.03263 -3.12592 -3.11408 0.01056 3.13247 -0.01864 -0.00302 3.12905 0.00002 -3.12155 3.12164 0.00007 0.00809 -3.13657 -3.11185 0.02667 -0.00825 3.13645 3.11164 -0.02684 -3.13708 0.00652 -0.00504 3.13857 3.13709 -0.00657 0.00500 -3.13866 0.00122 3.13925 -3.13735 0.00068 -0.00126 -3.13932 3.13727 -0.00079 3.13497 -0.00308 -0.00864 3.13649 -3.13487 0.00321 0.00879 -3.13631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000024 0.004261 0.000970 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.295307e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 16 4 24 13 25 26 14 27 28 5 6 17 7 9 8 10 8 11 12 13 18 14 19 15 20 16 21 15 16 22 23 1.48 0.9918 1.399 1.0153 1.0153 1.399 1.0153 1.0153 1.5319 1.5319 1.1056 1.4278 1.3983 1.4278 1.3983 1.4769 1.4112 1.4112 1.4299 1.0968 1.4299 1.0968 1.4125 1.0961 1.4125 1.0961 1.4272 1.4272 1.0974 1.0974 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 13 13 25 14 14 27 1 1 1 5 5 6 4 4 7 4 4 8 5 5 8 6 6 7 5 5 13 6 6 14 7 7 15 8 8 16 2 2 9 3 3 10 11 11 13 12 12 14 1 2 2 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 24 25 26 26 27 28 28 5 6 17 6 17 17 7 9 9 8 10 10 8 11 11 7 12 12 13 18 18 14 19 19 15 20 20 16 21 21 9 15 15 10 16 16 13 22 22 14 23 23 107.708 120.8589 120.7938 118.3469 120.8579 120.7959 118.3456 114.5979 114.5894 102.3174 102.5467 111.5647 111.5657 110.0325 127.9949 121.9718 110.0339 127.9923 121.9732 108.6522 119.0743 132.2647 108.6506 119.0722 132.2683 119.0418 120.5181 120.4377 119.0419 120.518 120.4378 119.6217 120.9787 119.3995 119.6227 120.9781 119.399 120.3741 120.5102 119.1155 120.3754 120.5087 119.1156 121.1711 119.7215 119.1071 121.1705 119.7229 119.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D69 D70 D71 D72 D73 D74 24 24 24 25 25 26 26 27 27 28 28 1 1 6 6 17 17 1 1 5 5 17 17 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 5 5 11 11 5 5 8 8 6 6 7 7 5 5 18 18 6 6 19 19 7 7 20 20 8 8 21 21 2 2 9 9 3 3 10 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 13 13 13 13 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 5 6 17 9 15 9 15 10 16 10 16 7 9 7 9 7 9 8 10 8 10 8 10 8 11 8 11 13 18 13 18 7 12 7 12 14 19 14 19 6 12 6 12 15 20 15 20 16 21 16 21 2 15 2 15 3 16 3 16 13 22 13 22 14 23 14 23 11 22 11 22 12 23 12 -59.1024 59.0771 179.9857 -179.7462 0.0813 0.0098 179.8373 179.7468 -0.0775 0.0208 -179.8035 127.5878 -52.7317 2.7872 -177.5322 -116.7413 62.9392 -127.5926 52.7046 -2.7864 177.5108 116.7414 -62.9614 -1.8407 179.1119 178.456 -0.5913 -179.4849 1.0716 0.1613 -179.2822 1.8386 -179.1176 -178.4375 0.6063 179.5002 -1.0541 -0.1707 179.2751 0.0013 -178.8693 178.8762 0.0056 0.4611 -179.7038 -178.3192 1.5159 -0.4697 179.698 178.3059 -1.5264 -179.7856 0.3845 -0.3416 179.8285 179.7863 -0.387 0.3401 -179.8332 0.0809 179.8767 -179.7569 0.0389 -0.0837 -179.8807 179.7512 -0.0458 179.6601 -0.1368 -0.5102 179.6928 -179.6548 0.1434 0.5187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1518999999999 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,7,8,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ONNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s5;s6;s7;s8;s2s9;s3s10;s11s13;s12s14;s4;s9;s10;s11;s12;s15;s16;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.500105 0.000000 5.500414 9.696699 0.000000 1.424138 5.056509 5.056559 0.000000 2.459733 3.687936 6.059744 1.527623 0.000000 2.459923 6.059672 3.687989 1.527675 2.384213 0.000000 3.476806 4.205931 5.649755 2.421191 1.428099 2.353268 0.000000 3.476877 5.649584 4.206117 2.421200 2.353258 1.428090 1.467317 0.000000 3.150406 2.447619 7.423760 2.614352 1.376284 3.737909 2.449660 3.665220 0.000000 3.150605 7.423692 2.447684 2.614340 3.737898 1.376302 3.665296 2.449773 5.065714 0.000000 4.699588 3.729645 6.772679 3.734182 2.439057 3.715696 1.387367 2.600093 2.846952 4.980024 0.000000 4.699694 6.772575 3.729772 3.734190 3.715743 2.438992 2.600184 1.387401 4.980004 2.847005 3.295735 0.000000 4.475084 1.415725 8.317015 3.868375 2.397597 4.718417 2.792045 4.237844 1.423228 6.092218 2.439433 5.364693 0.000000 4.475315 8.316963 1.415776 3.868376 4.718447 2.397578 4.237964 2.792180 6.092236 1.423236 5.364746 2.439512 6.926889 0.000000 5.100499 2.444842 8.033170 4.297181 2.785646 4.707078 2.405643 3.827183 2.460821 6.053522 1.402628 4.676392 1.407408 6.618852 0.000000 5.100670 8.033051 2.444976 4.297163 4.707086 2.785568 3.827250 2.405690 6.053487 2.460856 4.676376 1.402615 6.618784 1.407482 6.038476 0.000000 1.998018 5.357401 5.357174 1.113282 2.212515 2.212437 3.193755 3.193711 3.005429 3.005190 4.435011 4.434921 4.312528 4.312286 4.883165 4.882968 0.000000 3.093991 2.690640 7.932221 2.897824 2.149811 4.279307 3.439745 4.500833 1.086636 5.501717 3.933576 5.864961 2.191070 6.676538 3.448113 6.823732 3.039413 0.000000 3.094149 7.932101 2.690762 2.897751 4.279224 2.149841 4.500863 3.439840 5.501660 1.086652 5.864948 3.933645 6.676472 2.191125 6.823721 3.448199 3.039084 5.742089 0.000000 5.571734 4.604401 6.831526 4.578558 3.433645 4.248698 2.158242 2.917461 3.935140 5.365678 1.088196 3.136913 3.424056 5.469724 2.162814 4.531822 5.294648 5.021759 6.348207 0.000000 5.571805 6.831430 4.604543 4.578591 4.248783 3.433603 2.917568 2.158262 5.365672 3.935211 3.136933 1.088213 5.469679 3.424150 4.531851 2.162816 5.294639 6.348222 5.021846 2.626454 0.000000 6.167086 2.677615 8.925554 5.382271 3.872158 5.728707 3.387600 4.737677 3.444808 7.052614 2.154341 5.411173 2.167769 7.515762 1.086596 6.806288 5.951134 4.347081 7.862982 2.478974 5.077528 0.000000 6.167315 8.925483 2.677702 5.382285 5.728765 3.872111 4.737798 3.387684 7.052624 3.444851 5.411215 2.154374 7.515743 2.167821 6.806343 1.086628 5.950939 7.863032 4.347179 5.077561 2.479014 7.476258 0.000000 0.982839 5.551536 5.551753 1.992340 2.649104 2.649200 3.430443 3.430479 3.338679 3.338766 4.555965 4.556023 4.494747 4.494897 4.992756 4.992864 2.846843 3.431984 3.432016 5.361291 5.361305 6.014358 6.014547 0.000000 6.330676 1.009415 10.351944 5.893576 4.457186 6.779720 4.750126 6.214921 3.319016 8.152713 4.014980 7.224688 2.072384 8.950912 2.624076 8.543101 6.276402 3.652700 8.729072 4.725439 7.147010 2.448921 9.372025 6.277572 0.000000 5.388665 1.009601 10.029718 5.170892 3.976219 6.347742 4.757705 6.140326 2.617463 7.672733 4.498446 7.353904 2.072225 8.684835 3.311650 8.542596 5.407532 2.453074 8.061181 5.442163 7.522521 3.638600 9.487535 5.470894 1.675481 0.000000 6.331295 10.352166 1.009408 5.893836 6.780023 4.457425 6.215308 4.750502 8.153010 3.319259 7.225002 4.015266 8.951187 2.072601 8.543437 2.624355 6.276295 8.729420 3.652980 7.147306 4.725712 9.372301 2.449096 6.278191 10.946626 10.734132 0.000000 5.389270 10.029961 1.009603 5.171176 6.348042 3.976522 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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|28 H 1S|2S 1.13229 0.85952 0.94424 0.89086 1.35471 1.12365 0.98377 0.56090 0.38800 0.18877 1.15918 0.83119 0.82609 0.78372 0.94622 0.98041 1.19594 0.19400 0.17583 0.55357 1.15918 0.83119 0.82605 0.78366 0.94714 0.98018 1.19532 0.19506 0.17588 0.55264 1.17436 0.81392 0.73560 0.63908 0.89382 0.82684 0.86360 0.10374 0.11294 0.17766 1.17435 0.81368 0.75386 0.40139 0.92767 0.90498 0.77369 -0.09261 -0.10260 0.20301 1.17435 0.81368 0.75385 0.40148 0.92742 0.90527 0.77363 -0.09163 -0.10298 0.20253 1.17428 0.81374 0.75056 0.42781 0.91397 0.91870 0.80422 -0.05609 -0.14682 0.21275 1.17428 0.81374 0.75055 0.42784 0.91417 0.91845 0.80426 -0.05652 -0.14654 0.21290 1.17425 0.81400 0.74068 0.57578 0.92918 0.92520 0.80930 0.17150 0.20595 0.25214 1.17425 0.81400 0.74068 0.57580 0.92880 0.92558 0.80930 0.17090 0.20687 0.25186 1.17432 0.81401 0.74891 0.53517 0.92374 0.94176 0.77350 0.07433 0.16995 0.24304 1.17432 0.81401 0.74891 0.53518 0.92368 0.94178 0.77351 0.07371 0.17094 0.24260 1.17442 0.81407 0.76834 0.31665 0.82833 0.94378 0.79074 -0.06576 -0.18259 0.17908 1.17442 0.81407 0.76834 0.31673 0.82843 0.94341 0.79094 -0.06677 -0.18236 0.17969 1.17429 0.81412 0.74479 0.52916 0.92775 0.90524 0.81444 0.15958 0.08806 0.26564 1.17429 0.81412 0.74479 0.52917 0.92793 0.90500 0.81447 0.16063 0.08701 0.26567 0.51023 0.24550 0.51812 0.22372 0.51811 0.22373 0.52041 0.24050 0.52040 0.24053 0.51959 0.25427 0.51957 0.25431 0.48999 0.16987 0.50594 0.20957 0.50561 0.20674 0.50593 0.20956 0.50560 0.20673 0.0078 -0.6368 2.5554 2.6336 -59.7401 -89.6009 -97.1868 -0.1564 -0.1018 -1.7850 22.4358 -7.4249 -15.0108 -0.1564 -0.1018 -1.7850 -4.3395 -45.0933 22.5036 -2.9978 14.0670 69.4515 -3.4499 11.1700 7.5872 -0.3355 -2949.1614 -1061.1878 -147.0309 4.5309 8.4289 3.3490 8.6520 12.2558 40.9739 -716.3624 -839.2083 -182.7501 -15.3990 2.9698 3.5111 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 0 200.1518999999999 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,7,8,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ONNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s5;s6;s7;s8;s2s9;s3s10;s11s13;s12s14;s4;s9;s10;s11;s12;s15;s16;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.536181 0.000000 5.535707 9.772843 0.000000 1.479976 5.085292 5.085274 0.000000 2.534648 3.719191 6.098466 1.531895 0.000000 2.534529 6.098468 3.719193 1.531897 2.390186 0.000000 3.573014 4.247644 5.698801 2.425675 1.427823 2.359814 0.000000 3.572966 5.698799 4.247662 2.425690 2.359844 1.427815 1.476926 0.000000 3.206467 2.454553 7.481337 2.634202 1.398262 3.764383 2.471455 3.695433 0.000000 3.206077 7.481318 2.454569 2.634165 3.764356 1.398252 3.695402 2.471454 5.110631 0.000000 4.807009 3.749021 6.858579 3.755394 2.447114 3.749061 1.411178 2.641254 2.854375 5.039492 0.000000 4.806883 6.858610 3.749007 3.755402 3.749109 2.447089 2.641299 1.411187 5.039546 2.854352 3.375191 0.000000 4.552118 1.398977 8.410021 3.905434 2.437425 4.770819 2.848720 4.302132 1.429925 6.165061 2.473642 5.465364 0.000000 4.551715 8.410015 1.398984 3.905406 4.770813 2.437410 4.302129 2.848731 6.165074 1.429917 5.465328 2.473629 7.036976 0.000000 5.193882 2.453847 8.120179 4.321637 2.803263 4.744685 2.440700 3.874507 2.463243 6.115550 1.412497 4.763201 1.427199 6.721576 0.000000 5.193618 8.120206 2.453827 4.321633 4.744719 2.803247 3.874542 2.440723 6.115596 2.463228 4.763198 1.412500 6.721607 1.427189 6.130888 0.000000 2.027514 5.389594 5.389762 1.105605 2.194103 2.194117 3.160704 3.160728 3.012486 3.012587 4.417220 4.417259 4.327124 4.327242 4.875024 4.875105 0.000000 3.100927 2.705618 7.974904 2.910183 2.171587 4.298866 3.464060 4.528246 1.096830 5.534754 3.951159 5.920176 2.199276 6.735018 3.462606 6.877181 3.058830 0.000000 3.100432 7.974864 2.705641 2.910120 4.298808 2.171575 4.528195 3.464053 5.534727 1.096829 5.920109 3.951134 6.734985 2.199268 6.877120 3.462590 3.058928 5.758646 0.000000 5.698165 4.623688 6.942030 4.612977 3.451167 4.297456 2.187521 2.972759 3.950382 5.443077 1.096118 3.234486 3.459435 5.592378 2.171795 4.640894 5.286968 5.047189 6.424443 0.000000 5.698100 6.942081 4.623665 4.612995 4.297525 3.451144 2.972826 2.187523 5.443147 3.950359 3.234512 1.096117 5.592431 3.459419 4.640918 2.171792 5.286999 6.424523 5.047163 2.743700 0.000000 6.268700 2.682601 9.031319 5.417918 3.900590 5.779533 3.434428 4.799393 3.454519 7.129085 2.176304 5.515486 2.182839 7.636362 1.097360 6.917990 5.954699 4.367495 7.930714 2.494632 5.205966 0.000000 6.268432 9.031363 2.682549 5.417909 5.779574 3.900569 4.799443 3.434452 7.129140 3.454492 5.515505 2.176317 7.636408 2.182815 6.918011 1.097354 5.954762 7.930779 4.367464 5.205970 2.494647 7.609752 0.000000 0.991847 5.565683 5.564610 2.016698 2.708193 2.707857 3.524676 3.524516 3.381476 3.380624 4.664968 4.664631 4.565524 4.564615 5.085838 5.085197 2.858502 3.423404 3.422410 5.491722 5.491519 6.115885 6.115240 0.000000 6.482466 1.015281 10.489593 5.977232 4.541252 6.876171 4.842486 6.318425 3.378775 8.271463 4.073945 7.364928 2.108317 9.106670 2.668446 8.689146 6.312622 3.718023 8.834710 4.774302 7.307248 2.463210 9.536384 6.452127 0.000000 5.493742 1.015287 10.145600 5.234250 4.053039 6.430391 4.851439 6.239922 2.666405 7.771660 4.575477 7.491903 2.107665 8.821419 3.377050 8.679401 5.425097 2.485751 8.137855 5.521107 7.687115 3.695093 9.643730 5.602536 1.743694 0.000000 6.481992 10.489578 1.015282 5.977205 6.876160 4.541238 6.318415 4.842484 8.271470 3.378781 7.364878 4.073907 9.106660 2.108316 8.689100 2.668403 6.312785 8.834740 3.718045 7.307176 4.774250 9.536315 2.463130 6.451052 11.153420 10.924200 0.000000 5.493356 10.145652 1.015289 5.234273 6.430428 4.053091 6.239961 4.851497 7.771726 2.666469 7.491912 4.575490 8.821475 2.107695 8.679420 3.377049 5.425246 8.137947 2.485831 7.687099 5.521109 9.643734 3.695045 5.601585 10.924265 10.427152 1.743686 0.000000 1.3401721 0.3072710 0.2534199 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6599 LenP2D= 22361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.68D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -686.157502435616 -686.246985870828 -0.089483435213 -686.404172575649 -0.157186704820 -686.412335421982 -0.008162846333 -686.418975134699 -0.006639712718 -686.420259422806 -0.001284288106 -686.420297592751 -0.000038169945 -686.420302726264 -0.000005133514 -686.420271099305 0.000031626960 -686.420271054732 0.000000044573 -686.420271267220 -0.000000212488 -686.420271328099 -0.000000060879 -686.420271338751 -0.000000010652 -686.420271339033 -0.000000000282 -686.420271339120 -0.000000000087 -686.420271339140 -0.000000000019 -686.420271339 16 6.836608135938e+02 -3.624687454256e+03 1.242112502247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.08453424e-03 -2.50517187e-01 1.00538084e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000195525 0.033090639 0.012872125 -0.007760525 -0.000930014 0.006545746 0.007844723 -0.000999918 0.006456888 -0.000121916 -0.014079618 -0.011439536 -0.016125894 -0.006346892 -0.004144771 0.016043237 -0.006440546 -0.004298220 -0.009616257 0.011504217 -0.002875582 0.009651192 0.011413778 -0.002968576 0.008614531 -0.002387527 0.000120893 -0.008617934 -0.002330084 0.000209873 0.003405496 -0.009315591 0.002615110 -0.003439030 -0.009290424 0.002645866 0.016602947 0.008733046 -0.005282663 -0.016602841 0.008847385 -0.005105513 -0.001151493 -0.004607001 0.000360942 0.001054726 -0.004574701 0.000338495 -0.000000848 -0.004929303 0.002989398 0.002834150 0.005753665 -0.001289492 -0.002798657 0.005764931 -0.001261172 -0.000904826 -0.005170305 0.001028094 0.000863337 -0.005168279 0.001010658 0.005812810 -0.003988934 0.000449422 -0.005823137 -0.003921345 0.000506562 0.000010296 -0.003357729 0.005148941 0.007034475 -0.010266163 0.000601712 0.002311554 0.011598466 -0.002969771 -0.007101132 -0.010203285 0.000672835 -0.002214508 0.011601532 -0.002938263 0.033090639 0.007709696 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -686.431022614029 -686.431033149448 -0.000010535419 -686.431032508634 0.000000640813 -686.431033484871 -0.000000976237 -686.431033495838 -0.000000010967 -686.431033500423 -0.000000004585 -686.431033500845 -0.000000000422 -686.431033500859 -0.000000000013 -686.431033500831 0.000000000028 -686.431033501 9 6.829886693737e+02 -3.603979250127e+03 1.232311997451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.751268 -14.002149 -14.002148 -9.946699 -9.943355 -9.943345 -9.895608 -9.895592 -9.894683 -9.894670 -9.892696 -9.892687 -9.892016 -9.891854 -9.891632 -9.891623 -0.916243 -0.833785 -0.833243 -0.784302 -0.742741 -0.700210 -0.673355 -0.663223 -0.625665 -0.608177 -0.564869 -0.535026 -0.527840 -0.514811 -0.479132 -0.464476 -0.462630 -0.454536 -0.437202 -0.406926 -0.396305 -0.385388 -0.383069 -0.373476 -0.370606 -0.357248 -0.333338 -0.332104 -0.328814 -0.320558 -0.298708 -0.289376 -0.285688 -0.263757 -0.248640 -0.223297 -0.213896 -0.202335 -0.184122 -0.143715 -0.044360 -0.034068 -0.016204 0.027059 0.061294 0.062014 0.069305 0.094718 0.105239 0.105990 0.108383 0.111340 0.135653 0.145297 0.148970 0.153248 0.159747 0.161025 0.180672 0.189226 0.199986 0.211785 0.217601 0.235017 0.240181 0.247133 0.264252 0.266432 0.279454 0.280672 0.289301 0.295997 0.299273 0.311847 0.328184 0.333235 0.339360 0.342061 0.345496 0.350345 0.361699 0.371324 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1.596763 1.653711 1.617834 1.763940 1.626923 1.524748 1.438801 1.540265 1.518634 1.341302 1.351134 1.268712 1.493787 1.532622 1.635013 1.372223 1.320921 1.410093 1.230097 1.343778 1.420753 1.676902 1.093184 1.054740 1.482074 1.634109 1.498321 1.223652 1.947189 1.324658 1.537405 1.194486 1.868504 1.464158 1.525224 1.449425 1.529683 1.462142 1.636871 1.257771 1.284810 1.549620 1.567366 1.265681 1.203913 1.163378 1.279431 1.179111 1.647738 1.342316 1.587970 1.452855 1.604000 1.441953 1.482765 1.825091 1.546291 1.538128 1.077614 1.188716 1.676756 1.723248 1.325582 1.058366 1.290210 1.280524 1.458563 1.623647 1.496322 1.435677 1.529500 1.422999 1.414528 1.535379 1.679542 1.854065 1.715523 1.622642 1.759710 1.742388 1.629950 2.452303 2.164163 2.491066 1.499360 1.916144 2.437983 2.035293 1.830210 2.100689 1.949026 1.636771 2.338154 2.364344 2.253464 1.965561 2.004921 1.727016 2.108025 2.066416 1.862143 1.769410 2.380070 3.094110 2.344371 2.508589 2.453273 3.410931 2.546159 2.332660 2.222223 2.483597 2.246151 2.749839 2.744338 2.558925 2.421803 2.538861 2.612918 3.143671 3.150790 3.183317 2.940172 2.871018 2.993374 2.906034 2.782536 3.035734 2.845435 2.914644 3.034680 2.614973 2.524013 2.639698 2.635207 2.911399 2.928197 2.736127 2.962841 2.795206 2.937927 3.183160 3.283304 3.376888 3.045890 3.171172 4.779886 57.413608 57.408372 57.412651 57.408734 57.400615 57.411126 57.412570 57.393268 57.391023 57.392603 57.406558 57.387560 57.383466 80.071061 80.071221 105.850540 6.829886693737D+02 PT1285.100S 2018-02-21T07:00:36.000+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 28 O N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.426722 -0.646144 -0.646289 -0.341564 0.242575 0.242409 0.186880 0.186858 -0.597984 -0.598023 -0.398716 -0.398644 0.432929 0.433108 -0.423077 -0.423072 0.244268 0.258166 0.258164 0.239092 0.239070 0.226146 0.226114 0.340148 0.284485 0.287642 0.284512 0.287671 0.00000 -9.94335 -9.89561 -9.89559 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75127 -14.00215 -14.00215 -9.94670 -9.94336 -9.94335 -9.89561 -9.89559 -9.89468 -9.89467 -9.89270 -9.89269 -9.89202 -9.89185 -9.89163 -9.89162 -0.91624 -0.83378 -0.83324 -0.78430 -0.74274 -0.70021 -0.67335 -0.66322 -0.62567 -0.60818 -0.56487 -0.53503 -0.52784 -0.51481 -0.47913 -0.46448 -0.46263 -0.45454 -0.43720 -0.40693 -0.39630 -0.38539 -0.38307 -0.37348 -0.37061 -0.35725 -0.33334 -0.33210 -0.32881 -0.32056 -0.29871 -0.28938 -0.28569 -0.26376 -0.24864 -0.22330 -0.21390 -0.20233 -0.18412 -0.14372 -0.04436 -0.03407 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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|28 H 1S|2S 1.13240 0.85943 0.95017 0.90730 1.35275 1.08972 0.98215 0.56678 0.39302 0.20672 1.15902 0.83142 0.80932 0.75707 0.94775 0.98312 1.22491 0.19746 0.22891 0.56826 1.15902 0.83142 0.80932 0.75707 0.94800 0.98300 1.22477 0.19769 0.22890 0.56805 1.17441 0.81390 0.73384 0.65131 0.88922 0.80913 0.86502 0.11846 0.10058 0.19004 1.17437 0.81372 0.75154 0.42783 0.91849 0.90198 0.77358 -0.09434 -0.10258 0.20599 1.17437 0.81372 0.75153 0.42784 0.91820 0.90230 0.77355 -0.09360 -0.10295 0.20575 1.17430 0.81378 0.74816 0.45066 0.90556 0.91311 0.80381 -0.06520 -0.15967 0.21734 1.17430 0.81378 0.74815 0.45066 0.90572 0.91291 0.80385 -0.06541 -0.15942 0.21736 1.17427 0.81404 0.73840 0.58932 0.91701 0.91742 0.81282 0.20297 0.19579 0.26303 1.17427 0.81404 0.73840 0.58929 0.91659 0.91779 0.81288 0.20216 0.19683 0.26280 1.17436 0.81404 0.74824 0.54782 0.91378 0.93415 0.76972 0.07051 0.17017 0.24826 1.17436 0.81404 0.74824 0.54783 0.91367 0.93423 0.76975 0.06977 0.17114 0.24802 1.17443 0.81411 0.76751 0.30700 0.82813 0.93981 0.78669 -0.07002 -0.26459 0.17563 1.17443 0.81411 0.76751 0.30699 0.82845 0.93939 0.78678 -0.07036 -0.26403 0.17538 1.17432 0.81415 0.74346 0.54474 0.92035 0.89466 0.81429 0.17672 0.09048 0.27211 1.17432 0.81415 0.74346 0.54474 0.92047 0.89447 0.81437 0.17741 0.08974 0.27217 0.51240 0.24361 0.51414 0.23809 0.51414 0.23807 0.51685 0.25065 0.51685 0.25066 0.51549 0.27127 0.51549 0.27127 0.48783 0.17483 0.49618 0.20108 0.49593 0.19794 0.49618 0.20108 0.49592 0.19794 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 O N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.440453 -0.707238 -0.707245 -0.345899 0.229416 0.229280 0.198159 0.198097 -0.625084 -0.625054 -0.391067 -0.391047 0.541294 0.541320 -0.445280 -0.445294 0.243990 0.247765 0.247787 0.232502 0.232497 0.213236 0.213238 0.337342 0.302738 0.306132 0.302737 0.306131 0.00000 -6.81215653e-04 -3.48377113e-01 1.88226233e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0017 -0.8855 0.4784 1.0065 -49.9600 -90.4388 -97.4821 -0.2122 -0.2214 -2.2517 29.3336 -11.1452 -18.1884 -0.2122 -0.2214 -2.2517 -4.3792 -46.8381 13.7602 -2.9865 8.7626 2.9076 -2.8667 11.4866 5.7728 -0.0419 -2581.8764 -1095.6626 -142.0987 2.0476 0.0334 3.2774 7.6397 12.1291 37.6202 -724.2620 -849.2053 -186.5209 -37.1924 3.1086 3.7407 0 -686.4310335 7.797E-9 5.049E-5 21.8088196,-8.2861599,-13.5226598,-0.1577655,-0.1645976,-1.6741206 C01[X(C13H12N2O1)] -0.0006812 -0.3483771 0.1882262 @ -0.000000386 -0.000002418 -0.000107497 -0.000031026 0.000000757 0.000028790 0.000030048 -0.000000055 0.000027589 0.000001592 0.000228477 0.000162822 -0.000085500 -0.000109471 -0.000019903 0.000084316 -0.000109587 -0.000020627 0.000040329 0.000089492 -0.000028113 -0.000039806 0.000090564 -0.000025969 -0.000004166 -0.000005317 0.000028995 0.000005186 -0.000006171 0.000028230 -0.000006522 -0.000046629 0.000007907 0.000006166 -0.000047170 0.000007245 0.000092791 0.000008307 -0.000075101 -0.000093392 0.000008102 -0.000074661 0.000008049 0.000019534 0.000021263 -0.000007772 0.000019757 0.000021538 -0.000000964 -0.000074983 -0.000042631 0.000039368 0.000025420 -0.000009562 -0.000039878 0.000025477 -0.000009286 0.000011938 -0.000022672 0.000004930 -0.000011711 -0.000022618 0.000004749 0.000005927 -0.000032278 0.000005560 -0.000005850 -0.000032616 0.000005358 0.000000138 -0.000017744 0.000055864 0.000008301 -0.000026930 0.000000901 -0.000014454 0.000034296 0.000000342 -0.000008130 -0.000027446 0.000000710 0.000015409 0.000033922 0.000000559 200.1518999999999 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,7,8,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ONNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s5;s6;s7;s8;s2s9;s3s10;s11s13;s12s14;s4;s9;s10;s11;s12;s15;s16;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000259255 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,7,8,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ONNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s5;s6;s7;s8;s2s9;s3s10;s11s13;s12s14;s4;s9;s10;s11;s12;s15;s16;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28204.inp" -scrdir="/scratch/" chk=000259255-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 000259255 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000216 0.000052 0.009475 0.003039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.284357e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1002.2475644670 184 432 184 56 56 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 28 28 28 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 0 200.1518999999999 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,7,8,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ONNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s5;s6;s7;s8;s2s9;s3s10;s11s13;s12s14;s4;s9;s10;s11;s12;s15;s16;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.536181 0.000000 5.535706 9.772843 0.000000 1.479976 5.085292 5.085273 0.000000 2.534648 3.719191 6.098466 1.531895 0.000000 2.534529 6.098467 3.719193 1.531897 2.390185 0.000000 3.573013 4.247644 5.698801 2.425675 1.427823 2.359814 0.000000 3.572966 5.698799 4.247662 2.425689 2.359845 1.427814 1.476926 0.000000 3.206467 2.454553 7.481337 2.634202 1.398262 3.764383 2.471455 3.695433 0.000000 3.206077 7.481318 2.454569 2.634166 3.764357 1.398252 3.695402 2.471454 5.110631 0.000000 4.807008 3.749021 6.858578 3.755394 2.447113 3.749060 1.411177 2.641254 2.854375 5.039491 0.000000 4.806883 6.858610 3.749007 3.755402 3.749109 2.447089 2.641299 1.411187 5.039545 2.854352 3.375190 0.000000 4.552117 1.398976 8.410021 3.905434 2.437425 4.770818 2.848720 4.302132 1.429925 6.165061 2.473643 5.465364 0.000000 4.551715 8.410015 1.398984 3.905406 4.770813 2.437410 4.302129 2.848730 6.165074 1.429917 5.465328 2.473629 7.036976 0.000000 5.193882 2.453846 8.120179 4.321637 2.803263 4.744685 2.440700 3.874507 2.463243 6.115551 1.412498 4.763202 1.427199 6.721576 0.000000 5.193618 8.120206 2.453827 4.321633 4.744720 2.803248 3.874542 2.440723 6.115596 2.463228 4.763198 1.412501 6.721608 1.427188 6.130889 0.000000 2.027514 5.389593 5.389762 1.105605 2.194102 2.194116 3.160704 3.160727 3.012486 3.012587 4.417220 4.417259 4.327123 4.327243 4.875024 4.875105 0.000000 3.100927 2.705618 7.974904 2.910184 2.171587 4.298866 3.464060 4.528246 1.096831 5.534754 3.951159 5.920176 2.199276 6.735019 3.462606 6.877182 3.058830 0.000000 3.100431 7.974863 2.705641 2.910119 4.298807 2.171575 4.528195 3.464052 5.534726 1.096829 5.920109 3.951134 6.734985 2.199268 6.877120 3.462590 3.058928 5.758646 0.000000 5.698165 4.623687 6.942030 4.612977 3.451167 4.297456 2.187521 2.972759 3.950382 5.443077 1.096117 3.234486 3.459435 5.592378 2.171795 4.640894 5.286968 5.047188 6.424443 0.000000 5.698100 6.942080 4.623665 4.612995 4.297525 3.451144 2.972826 2.187523 5.443147 3.950359 3.234512 1.096117 5.592431 3.459418 4.640918 2.171793 5.286998 6.424523 5.047163 2.743700 0.000000 6.268699 2.682601 9.031319 5.417918 3.900590 5.779533 3.434427 4.799393 3.454519 7.129085 2.176304 5.515486 2.182839 7.636361 1.097359 6.917990 5.954699 4.367495 7.930714 2.494631 5.205966 0.000000 6.268432 9.031362 2.682550 5.417909 5.779574 3.900568 4.799443 3.434451 7.129139 3.454492 5.515505 2.176317 7.636408 2.182814 6.918011 1.097353 5.954762 7.930779 4.367464 5.205970 2.494647 7.609751 0.000000 0.991847 5.565683 5.564609 2.016698 2.708193 2.707857 3.524676 3.524516 3.381477 3.380624 4.664968 4.664631 4.565525 4.564616 5.085839 5.085197 2.858502 3.423405 3.422409 5.491722 5.491519 6.115885 6.115239 0.000000 6.482467 1.015281 10.489594 5.977232 4.541253 6.876171 4.842487 6.318426 3.378776 8.271463 4.073946 7.364928 2.108318 9.106670 2.668445 8.689147 6.312622 3.718023 8.834710 4.774302 7.307248 2.463211 9.536384 6.452128 0.000000 5.493743 1.015287 10.145600 5.234250 4.053039 6.430391 4.851440 6.239923 2.666405 7.771660 4.575477 7.491904 2.107665 8.821420 3.377050 8.679402 5.425097 2.485751 8.137855 5.521107 7.687115 3.695093 9.643730 5.602537 1.743694 0.000000 6.481992 10.489578 1.015283 5.977205 6.876160 4.541238 6.318415 4.842483 8.271470 3.378781 7.364877 4.073907 9.106659 2.108315 8.689100 2.668402 6.312785 8.834740 3.718045 7.307176 4.774250 9.536315 2.463130 6.451052 11.153420 10.924200 0.000000 5.493356 10.145652 1.015288 5.234273 6.430429 4.053092 6.239961 4.851496 7.771726 2.666469 7.491911 4.575490 8.821475 2.107695 8.679420 3.377048 5.425247 8.137947 2.485832 7.687099 5.521109 9.643734 3.695045 5.601585 10.924265 10.427152 1.743686 0.000000 C13H12N2O 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 0 200.1518999999999 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,7,8,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ONNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s5;s6;s7;s8;s2s9;s3s10;s11s13;s12s14;s4;s9;s10;s11;s12;s15;s16;s1;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3401723 0.3072710 0.2534199 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= 7260 NPrTT= 37500 LenC2= 6599 LenP2D= 22361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.68D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -686.180053350966 -686.263386266743 -0.083332915776 -686.412333036608 -0.148946769865 -686.420015553086 -0.007682516478 -686.429486962466 -0.009471409380 -686.430953201753 -0.001466239288 -686.431006797414 -0.000053595660 -686.431011798374 -0.000005000960 -686.431013186063 -0.000001387689 -686.431030435652 -0.000017249589 -686.431030644211 -0.000000208560 -686.431030627789 0.000000016423 -686.431030658612 -0.000000030823 -686.431030659780 -0.000000001168 -686.431030659866 -0.000000000086 -686.431030659887 -0.000000000021 -686.431030659898 -0.000000000011 -686.431030660 17 6.829886369809e+02 -3.603979161925e+03 1.232311929817e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022787. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.24D-15 1.15D-09 XBig12= 9.88D+02 2.71D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.24D-15 1.15D-09 XBig12= 1.37D+02 3.59D+00. 84 vectors produced by pass 2 Test12= 8.24D-15 1.15D-09 XBig12= 5.76D-01 9.27D-02. 84 vectors produced by pass 3 Test12= 8.24D-15 1.15D-09 XBig12= 4.33D-04 2.28D-03. 64 vectors produced by pass 4 Test12= 8.24D-15 1.15D-09 XBig12= 5.11D-08 2.88D-05. 10 vectors produced by pass 5 Test12= 8.24D-15 1.15D-09 XBig12= 4.88D-12 3.54D-07. 2 vectors produced by pass 6 Test12= 8.24D-15 1.15D-09 XBig12= 1.80D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 412 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.313 0.001 158.194 -0.003 -7.125 72.044 590.079 0.002 345.837 -0.013 -22.800 113.450 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1515S 2018-02-21T07:07:02.000+01:00 -18.75128 -14.00215 -14.00215 -9.94670 -9.94336 -9.94335 -9.89561 -9.89559 -9.89468 -9.89467 -9.89270 -9.89269 -9.89201 -9.89185 -9.89163 -9.89163 -0.91625 -0.83379 -0.83324 -0.78430 -0.74274 -0.70021 -0.67335 -0.66322 -0.62566 -0.60818 -0.56487 -0.53503 -0.52784 -0.51481 -0.47913 -0.46448 -0.46263 -0.45454 -0.43720 -0.40693 -0.39631 -0.38539 -0.38307 -0.37348 -0.37061 -0.35725 -0.33334 -0.33211 -0.32882 -0.32056 -0.29871 -0.28938 -0.28569 -0.26376 -0.24864 -0.22330 -0.21389 -0.20234 -0.18412 -0.14371 -0.04436 -0.03407 -0.01620 0.02706 0.06129 0.06201 0.06930 0.09472 0.10522 0.10599 0.10838 0.11134 0.13565 0.14530 0.14897 0.15325 0.15974 0.16102 0.18067 0.18921 0.19998 0.21178 0.21760 0.23503 0.24017 0.24713 0.26425 0.26643 0.27943 0.28064 0.28929 0.29596 0.29925 0.31184 0.32818 0.33323 0.33935 0.34207 0.34549 0.35035 0.36170 0.37131 0.38079 0.39224 0.39488 0.39812 0.40710 0.40933 0.41304 0.41741 0.42382 0.43342 0.43979 0.45503 0.45594 0.46131 0.46350 0.46996 0.47793 0.49788 0.52450 0.54286 0.54377 0.54592 0.55095 0.57549 0.57888 0.61341 0.62203 0.63153 0.65230 0.65464 0.66930 0.69280 0.72383 0.73349 0.74601 0.75983 0.76902 0.81073 0.81867 0.83703 0.85432 0.86942 0.88156 0.91046 0.91972 0.95566 0.96355 0.97800 0.99526 0.99885 1.02477 1.02883 1.04393 1.05218 1.08505 1.14094 1.16851 1.17106 1.18354 1.20359 1.20841 1.25212 1.30336 1.37552 1.38209 1.44323 1.45354 1.45612 1.48620 1.66147 22.27149 22.45949 22.53867 22.59554 22.60144 22.63990 22.66701 22.68787 22.73243 22.74724 22.75617 22.80742 22.83963 31.49795 31.50227 41.50292 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 O N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.440471 -0.707230 -0.707236 -0.345809 0.229334 0.229246 0.198198 0.198118 -0.625101 -0.625072 -0.391093 -0.391071 0.541279 0.541297 -0.445248 -0.445260 0.243976 0.247784 0.247804 0.232511 0.232508 0.213223 0.213227 0.337343 0.302738 0.306134 0.302737 0.306133 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 O N N C C C C C C C C C C C C C -0.103128 -0.098358 -0.098366 -0.101832 0.229334 0.229246 0.198198 0.198118 -0.377317 -0.377267 -0.158582 -0.158563 0.541279 0.541297 -0.232025 -0.232034 0.00000 -5.66600303e-05 -3.55605551e-01 1.74045009e-01 2.99312691e+02 6.56141875e-04 1.58194036e+02 -3.24303764e-03 -7.12465472e+00 7.20440642e+01 -2.5145 -1.5835 0.0007 0.0007 0.0008 1.8153 54.5741 113.7453 117.1870 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.5737 113.7453 117.1868 147.7783 154.6669 227.3615 252.2963 314.9130 322.2269 333.1882 334.9782 356.2125 357.5668 367.5272 371.5298 391.4586 408.1305 439.2451 468.5976 522.7131 547.5803 567.3051 587.1312 626.1620 656.7641 706.2183 725.1232 737.9075 775.0825 786.5672 814.3622 821.2686 872.6009 877.8407 901.7517 936.2586 937.4068 946.3146 967.1992 992.9264 1027.3950 1036.1861 1111.1353 1127.8002 1152.2095 1155.7437 1196.1461 1200.6457 1224.0496 1268.7524 1299.2188 1320.3300 1328.5987 1354.8546 1373.9405 1393.3671 1463.7254 1470.6585 1481.0216 1503.8222 1586.7917 1596.8585 1635.3624 1636.3440 1644.0720 1644.3123 3022.6627 3113.7769 3115.0557 3123.1076 3123.6682 3138.8202 3141.0249 3547.0805 3568.7015 3569.4155 3710.1075 3710.1284 5.1512 4.8720 3.8195 4.3678 4.5255 3.9588 4.2842 5.1055 1.9504 1.3476 1.2583 1.2935 1.0508 2.2598 1.4314 4.9431 3.1637 2.9877 3.2786 6.1080 4.1679 4.8604 3.4552 4.6633 4.8947 3.7994 5.5227 4.4882 4.2082 3.7104 1.4448 1.6588 1.5289 1.8152 3.5404 1.4162 1.3531 2.4997 4.5224 5.0354 1.4833 1.4785 2.2673 1.9060 1.2881 1.6138 1.5363 1.2470 1.5607 1.5935 1.7526 2.2067 4.6335 1.1881 7.4541 3.3070 3.6880 6.1078 3.6902 4.6735 7.5675 6.8258 2.0204 1.5427 1.9857 2.8163 1.0835 1.0867 1.0871 1.0916 1.0917 1.0965 1.0964 1.0661 1.0446 1.0448 1.1040 1.1040 0.0090 0.0371 0.0309 0.0562 0.0638 0.1206 0.1607 0.2983 0.1193 0.0881 0.0832 0.0967 0.0792 0.1798 0.1164 0.4463 0.3105 0.3396 0.4242 0.9833 0.7363 0.9216 0.7018 1.0773 1.2439 1.1165 1.7109 1.4399 1.4895 1.3525 0.5645 0.6592 0.6859 0.8241 1.6962 0.7314 0.7006 1.3189 2.4926 2.9249 0.9225 0.9353 1.6493 1.4284 1.0076 1.2701 1.2951 1.0591 1.3777 1.5113 1.7430 2.2665 4.8189 1.2849 8.2905 3.7828 4.6555 7.7832 4.7690 6.2271 11.2264 10.2551 3.1835 2.4338 3.1624 4.4863 5.8326 6.2080 6.2153 6.2732 6.2760 6.3649 6.3730 7.9026 7.8381 7.8433 8.9538 8.9539 5.4043 0.4523 0.0468 0.1140 3.9485 0.2389 7.3003 1.5613 23.5337 0.1476 635.0316 0.2929 0.0459 0.6512 79.0136 0.0965 0.6544 0.4777 16.9531 17.1077 0.4150 6.0593 11.4790 4.8854 0.0380 1.7450 1.2382 13.3975 10.4057 53.0822 82.1852 0.0077 0.0687 47.8355 15.7030 0.0203 0.1009 0.0258 53.9193 1.3816 5.4685 0.0936 6.2063 29.6351 3.1447 35.5699 3.8605 26.4078 2.3718 36.4586 5.2229 121.2399 13.1403 31.2268 29.4087 1.2048 0.5966 0.8243 422.1937 0.2194 35.8405 10.1417 0.1221 35.9742 23.2920 596.1491 12.9332 41.3304 0.7922 22.2364 19.6818 16.2800 38.1105 6.6931 203.0311 4.4070 12.3506 26.5448 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.04 -0.19 -0.01 0.03 0.29 0.01 0.03 0.29 0.00 -0.02 -0.11 0.00 -0.01 -0.07 0.00 -0.01 -0.07 0.00 -0.02 -0.15 0.00 -0.02 -0.15 0.00 0.00 0.05 0.00 0.00 0.05 0.00 -0.02 -0.13 0.00 -0.02 -0.13 -0.01 0.01 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