Gaussian 09 GINC-KIMIK2064 CBGUSER 000199216 EM64L-G09RevD.01 2-Nov-2017 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 142.15729999999996 0 1 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21SNCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s6;s7;s8s9;s3;s5;s5;s6;s7;s8;s9;s10;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2715.inp" -scrdir="/scratch/" chk=000199216.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 000199216 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 3 19 5 20 21 4 5 11 6 7 12 13 8 14 9 15 10 16 10 17 18 1.8307 1.3505 1.4835 1.017 1.0153 1.4978 1.5393 1.1205 1.4053 1.4043 1.1141 1.1157 1.3969 1.0893 1.3972 1.0897 1.3985 1.0894 1.3982 1.0894 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 5 20 1 1 1 4 4 5 3 3 6 2 2 2 3 3 12 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 20 21 21 4 5 11 5 11 11 6 7 7 3 12 13 12 13 13 8 14 14 9 15 15 10 16 16 10 17 17 9 18 18 99.7229 110.8747 111.0867 107.041 107.8754 108.5246 105.178 115.2674 110.537 108.9545 119.2781 121.4595 119.2573 114.1656 107.8728 108.0706 111.0686 109.7449 105.5141 120.2694 120.1252 119.6024 120.2511 120.2928 119.4556 120.232 119.8081 119.9599 120.2697 119.7745 119.9558 119.7204 120.1315 120.1481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 20 20 20 21 21 21 1 1 5 5 11 11 1 1 1 4 4 4 11 11 11 3 3 7 7 3 3 6 6 4 4 14 14 4 4 15 15 6 6 16 16 7 7 17 17 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 4 5 11 3 12 13 3 12 13 6 7 6 7 6 7 2 12 13 2 12 13 2 12 13 8 14 8 14 9 15 9 15 10 16 10 16 10 17 10 17 9 18 9 18 8 18 8 18 -37.8357 87.69 -155.8326 59.5883 -64.3765 -178.0069 -59.3066 176.7286 63.0982 -93.6775 85.4882 144.8981 -35.9362 20.8161 -160.0182 178.0469 -59.7219 56.562 -60.8804 61.3508 177.6347 64.0283 -173.7405 -57.4566 179.1707 -0.1983 -0.0136 -179.3825 -179.2528 1.0048 -0.0869 -179.8293 0.1094 -179.804 179.4817 -0.4317 0.0923 -179.9054 179.8368 -0.1609 -0.1044 179.9521 179.8089 -0.1346 0.0037 179.9472 -179.9987 -0.0551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 126 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 21 21 21 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= 3741 NPrTT= 18387 LenC2= 3582 LenP2D= 12541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 9.60D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00287 0.00436 0.00520 0.01548 0.01597 0.02053 0.02072 0.02096 0.02109 0.02118 0.02121 0.02122 0.02134 0.04001 0.04562 0.05144 0.05817 0.08595 0.09873 0.13209 0.15820 0.15952 0.15999 0.16001 0.16006 0.16029 0.16059 0.16147 0.18629 0.20818 0.21364 0.22006 0.22018 0.22877 0.23838 0.25645 0.26110 0.29294 0.31427 0.32017 0.32443 0.32960 0.34856 0.34885 0.34904 0.34963 0.35041 0.37998 0.41611 0.42003 0.44012 0.44984 0.45426 0.45827 0.46038 0.47503 RFO step: Lambda=-4.02202332D-08. 1 2 3 0.00334340 0.00000426 0.00000000 0.00000274 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.65635 2.61945 2.77715 1.93562 1.93454 2.87345 2.94189 2.08973 2.68171 2.68529 2.09103 2.08700 2.66852 2.07314 2.66923 2.07277 2.67253 2.07085 2.67249 2.07105 2.07040 1.66118 2.00215 2.00617 1.96239 1.94039 1.91519 1.76809 2.01052 1.91181 1.90198 2.09710 2.12104 2.06501 1.99953 1.90033 1.90370 1.91662 1.88686 1.85097 2.11235 2.08023 2.09056 2.10881 2.09499 2.07937 2.09647 2.09178 2.09494 2.09891 2.09029 2.09399 2.08480 2.09931 2.09907 -1.03942 1.20516 -3.06939 1.09438 -1.05905 -3.07155 -1.22072 2.90904 0.89653 -1.64071 1.49259 2.45000 -0.69987 0.29893 -2.85095 3.05238 -1.08614 0.92591 -1.02540 1.11927 3.13132 1.13089 -3.00763 -0.99558 3.12798 -0.00394 -0.00559 -3.13751 -3.12678 0.00854 0.00668 -3.14120 0.00160 -3.13975 3.13346 -0.00790 -0.00379 3.13877 -3.13916 0.00340 0.00144 -3.14062 -3.14039 0.00073 -0.00035 -3.14148 3.14028 -0.00085 0.00009 -0.00001 0.00004 0.00001 0.00001 -0.00006 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -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 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00004 0.00027 0.00010 0.00011 -0.00018 -0.00004 -0.00001 -0.00005 -0.00004 -0.00002 -0.00001 0.00004 -0.00001 -0.00006 0.00001 -0.00004 -0.00001 0.00002 0.00000 -0.00001 -0.00027 -0.00029 -0.00023 -0.00038 0.00009 -0.00020 -0.00012 -0.00007 0.00017 0.00013 0.00007 -0.00012 0.00005 -0.00003 -0.00034 0.00004 -0.00001 0.00014 0.00022 -0.00003 0.00005 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00243 -0.00261 -0.00260 0.00064 0.00094 0.00084 0.00178 0.00208 0.00198 -0.00387 -0.00358 -0.00361 -0.00333 -0.00387 -0.00358 0.00045 -0.00003 0.00031 0.00035 -0.00014 0.00020 0.00063 0.00014 0.00048 0.00017 0.00016 -0.00011 -0.00011 -0.00024 -0.00038 0.00004 -0.00010 0.00011 0.00014 0.00012 0.00014 0.00002 -0.00006 0.00016 0.00008 -0.00005 0.00001 -0.00007 -0.00001 -0.00002 -0.00008 0.00006 0.00000 0.00022 -0.00002 -0.00006 -0.00002 -0.00001 -0.00002 -0.00005 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00018 -0.00012 -0.00011 -0.00001 0.00003 -0.00005 0.00005 -0.00002 0.00004 -0.00004 0.00006 -0.00004 -0.00003 0.00006 -0.00001 -0.00008 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00006 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00083 0.00079 0.00075 -0.00002 -0.00004 -0.00003 0.00023 0.00020 0.00022 -0.00100 -0.00092 -0.00095 -0.00087 -0.00091 -0.00083 -0.00042 -0.00040 -0.00036 -0.00044 -0.00041 -0.00038 -0.00043 -0.00041 -0.00037 0.00016 0.00001 0.00008 -0.00007 -0.00012 -0.00008 -0.00004 0.00000 -0.00010 -0.00012 0.00006 0.00003 0.00001 0.00003 -0.00002 -0.00001 0.00007 0.00001 0.00009 0.00003 -0.00003 0.00004 -0.00005 0.00002 0.00043 0.00002 0.00020 0.00008 0.00010 -0.00020 -0.00009 0.00000 -0.00005 -0.00001 -0.00001 -0.00001 0.00005 -0.00001 -0.00007 0.00002 -0.00007 -0.00001 0.00004 -0.00001 -0.00001 -0.00009 -0.00041 -0.00033 -0.00039 0.00012 -0.00025 -0.00007 -0.00009 0.00021 0.00009 0.00014 -0.00016 0.00002 0.00003 -0.00036 -0.00003 -0.00002 0.00015 0.00025 -0.00002 0.00005 -0.00003 0.00000 -0.00005 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00002 -0.00159 -0.00182 -0.00185 0.00063 0.00090 0.00081 0.00201 0.00228 0.00220 -0.00487 -0.00451 -0.00456 -0.00419 -0.00478 -0.00441 0.00003 -0.00043 -0.00005 -0.00009 -0.00055 -0.00018 0.00019 -0.00027 0.00011 0.00033 0.00017 -0.00003 -0.00019 -0.00036 -0.00046 0.00000 -0.00010 0.00002 0.00001 0.00018 0.00018 0.00003 -0.00003 0.00014 0.00008 0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00004 0.00001 0.00002 3.65679 2.61947 2.77735 1.93570 1.93464 2.87325 2.94180 2.08973 2.68166 2.68528 2.09102 2.08699 2.66857 2.07312 2.66917 2.07279 2.67247 2.07085 2.67253 2.07104 2.07040 1.66109 2.00175 2.00583 1.96199 1.94051 1.91495 1.76802 2.01042 1.91203 1.90207 2.09724 2.12088 2.06504 1.99956 1.89998 1.90366 1.91660 1.88701 1.85123 2.11233 2.08028 2.09053 2.10881 2.09495 2.07941 2.09646 2.09179 2.09494 2.09890 2.09032 2.09397 2.08482 2.09931 2.09906 -1.04102 1.20334 -3.07124 1.09501 -1.05814 -3.07074 -1.21871 2.91132 0.89873 -1.64559 1.48809 2.44545 -0.70406 0.29415 -2.85536 3.05241 -1.08656 0.92586 -1.02549 1.11872 3.13115 1.13108 -3.00790 -0.99547 3.12830 -0.00377 -0.00562 -3.13769 -3.12713 0.00807 0.00668 -3.14130 0.00161 -3.13974 3.13363 -0.00772 -0.00376 3.13874 -3.13902 0.00348 0.00146 -3.14060 -3.14037 0.00075 -0.00040 -3.14152 3.14029 -0.00083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000013 0.009671 0.003343 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.894739e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 3 19 5 20 21 4 5 11 6 7 12 13 8 14 9 15 10 16 10 17 18 1.9349 1.3862 1.4696 1.0243 1.0237 1.5206 1.5568 1.1058 1.4191 1.421 1.1065 1.1044 1.4121 1.0971 1.4125 1.0969 1.4142 1.0958 1.4142 1.096 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 5 5 20 1 1 1 4 4 5 3 3 6 2 2 2 3 3 12 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 20 21 21 4 5 11 5 11 11 6 7 7 3 12 13 12 13 13 8 14 14 9 15 15 10 16 16 10 17 17 9 18 18 95.1785 114.715 114.9449 112.4366 111.1763 109.7326 101.3043 115.1941 109.5389 108.9755 120.1552 121.5266 118.3166 114.5647 108.8811 109.0738 109.8141 108.1092 106.0529 121.0289 119.1885 119.7803 120.8257 120.0342 119.1391 120.1187 119.8503 120.0311 120.2587 119.7646 119.9767 119.4505 120.2814 120.2681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 20 20 20 21 21 21 1 1 5 5 11 11 1 1 1 4 4 4 11 11 11 3 3 7 7 3 3 6 6 4 4 14 14 4 4 15 15 6 6 16 16 7 7 17 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 4 5 11 3 12 13 3 12 13 6 7 6 7 6 7 2 12 13 2 12 13 2 12 13 8 14 8 14 9 15 9 15 10 16 10 16 10 17 10 17 9 18 9 18 8 18 8 -59.5545 69.0507 -175.8629 62.7036 -60.6789 -175.9868 -69.9419 166.6756 51.3677 -94.006 85.5192 140.3749 -40.0998 17.1274 -163.3473 174.8884 -62.2311 53.0509 -58.7511 64.1295 179.4114 64.795 -172.3245 -57.0425 179.2199 -0.2255 -0.3204 -179.7658 -179.1511 0.489 0.3826 -179.9773 0.0916 -179.8946 179.5338 -0.4525 -0.217 179.838 -179.8603 0.1947 0.0824 -179.9442 -179.9314 0.042 -0.0202 -179.9936 179.9246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.15729999999996 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21SNCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s6;s7;s8s9;s3;s5;s5;s6;s7;s8;s9;s10;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.121270 0.000000 1.830719 2.537711 0.000000 2.697826 3.105460 1.497798 0.000000 2.740755 1.483493 1.539329 2.565384 0.000000 3.515431 4.112031 2.505398 1.405299 3.782854 0.000000 3.455558 3.410691 2.531939 1.404252 3.001898 2.423987 0.000000 4.688961 5.104097 3.793529 2.430054 4.933782 1.396886 2.795788 0.000000 4.645125 4.558275 3.811014 2.429171 4.364863 2.795015 1.397172 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2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74100 1.22743 0.97646 1.00965 1.06708 0.86792 1.80547 1.80099 1.79172 0.21005 0.21119 0.21191 0.78942 0.72593 0.61831 0.82347 0.69858 0.40542 1.15940 0.83100 0.84782 0.75712 1.06443 1.05507 0.94011 0.32049 0.37329 0.15570 1.17436 0.81395 0.71034 0.82238 0.89423 0.84969 0.87958 0.11766 0.15001 0.32478 1.17438 0.81397 0.75524 0.34770 0.90162 0.83992 0.85693 -0.17488 -0.02272 -0.04216 1.17439 0.81423 0.72987 0.61105 0.91401 0.81680 0.87915 0.19364 0.10326 0.15954 1.17437 0.81403 0.75416 0.53712 0.92582 0.84171 0.85953 0.07393 0.20924 0.22043 1.17433 0.81403 0.74922 0.53468 0.93490 0.84244 0.86129 0.07394 0.18549 0.20324 1.17439 0.81412 0.75649 0.51150 0.93202 0.83278 0.85574 0.05494 0.14976 0.14378 1.17438 0.81410 0.75517 0.51967 0.92382 0.83878 0.85923 -0.00528 0.19855 0.16911 1.17439 0.81414 0.75564 0.52142 0.94317 0.83042 0.84814 0.14222 0.13027 0.08514 0.50613 0.20441 0.51216 0.27633 0.50900 0.24891 0.51890 0.23917 0.51935 0.23432 0.51899 0.24842 0.51907 0.24824 0.51893 0.24503 0.50810 0.38331 0.50876 0.21736 0.51124 0.23263 -2.3029 -0.2893 0.6387 2.4073 -70.8218 -76.1838 -61.2692 2.3581 2.0760 4.7728 -1.3968 -6.7589 8.1557 2.3581 2.0760 4.7728 -100.9491 -35.1813 24.7754 -45.8925 -3.0208 16.8871 -12.4598 -11.0234 7.9611 -0.2154 -1518.2480 -710.6543 -335.1193 -18.5414 44.8164 -32.8428 61.1680 36.1134 36.7652 -441.4344 -303.7041 -143.4037 55.5655 6.7688 -22.3359 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.15729999999996 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21SNCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s6;s7;s8s9;s3;s5;s5;s6;s7;s8;s9;s10;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.232085 0.000000 1.934858 2.546666 0.000000 2.860311 3.113817 1.520563 0.000000 2.863778 1.469603 1.556780 2.598275 0.000000 3.697163 4.095843 2.548313 1.419099 3.813188 0.000000 3.627323 3.466268 2.567292 1.420995 3.066657 2.438468 0.000000 4.893104 5.107214 3.853256 2.464524 4.984157 1.412122 2.821350 0.000000 4.839320 4.616723 3.864984 2.464025 4.437683 2.818185 1.412498 2.442711 0.000000 5.374280 5.330793 4.373715 2.853292 5.242593 2.449167 2.451194 1.414244 1.414220 0.000000 2.409434 2.841979 1.105837 2.158641 2.183119 2.631480 3.450647 4.036064 4.612493 4.851197 0.000000 3.052351 2.106324 2.194492 2.894624 1.106526 4.275854 2.865283 5.282566 4.220177 5.265709 3.096085 0.000000 2.939375 2.107173 2.170730 3.517434 1.104395 4.635047 4.109724 5.905273 5.501559 6.272641 2.471244 1.766335 0.000000 3.762904 4.399333 2.741315 2.176203 4.106224 1.097056 3.433014 2.176349 3.915223 3.441468 2.376915 4.773859 4.732229 0.000000 3.655063 3.306611 2.786735 2.186911 2.791732 3.438196 1.096862 3.918116 2.169581 3.438326 3.823170 2.217647 3.784638 4.347043 0.000000 5.690904 5.983699 4.723656 3.453229 5.923996 2.176105 3.917183 1.095848 3.437782 2.179959 4.715840 6.310437 6.789662 2.502456 5.013962 0.000000 5.609177 5.227312 4.741321 3.453068 5.093136 3.914125 2.175607 3.437518 1.095953 2.179439 5.578164 4.676104 6.157536 5.011164 2.490679 4.346172 0.000000 6.414995 6.319775 5.469305 3.948902 6.306731 3.443205 3.444675 2.182446 2.182282 1.095610 5.925332 6.283637 7.350634 4.347506 4.341681 2.515142 2.514051 0.000000 1.386155 4.421462 2.479768 2.956469 3.048238 4.042240 3.141722 4.994184 4.295245 5.103778 3.354305 2.727551 3.353297 4.449834 2.892526 5.921674 4.849827 6.083834 0.000000 4.649196 1.024287 2.852966 2.885021 2.113679 3.787285 2.968701 4.566604 3.913231 4.624872 3.261820 2.469228 2.999133 4.278981 2.913629 5.458873 4.466068 5.544426 4.669155 0.000000 4.622001 1.023715 2.908581 3.581830 2.115827 4.298113 4.204642 5.370255 5.295734 5.805084 2.802577 2.992345 2.420553 4.370287 4.213687 6.117224 6.001089 6.785880 5.070286 1.702222 0.000000 1.5908966 0.7659825 0.6390919 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 18387 LenC2= 3574 LenP2D= 12431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.05D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -763.479159305641 -763.524247970561 -0.045088664920 -763.646717623681 -0.122469653120 -763.652554532583 -0.005836908903 -763.656713282266 -0.004158749683 -763.656982682932 -0.000269400666 -763.657007097169 -0.000024414237 -763.657012736708 -0.000005639539 -763.657060512167 -0.000047775459 -763.657060573253 -0.000000061085 -763.657060594385 -0.000000021132 -763.657060670504 -0.000000076119 -763.657060676303 -0.000000005798 -763.657060676413 -0.000000000111 -763.657060676408 0.000000000005 -763.657060676400 0.000000000009 -763.657060676 16 7.611185512913e+02 -2.966145830051e+03 8.559756063177e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.06022283e-01 -1.13811012e-01 2.51289924e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.023593706 0.039919438 -0.006815444 0.001892790 0.004438961 -0.006356869 0.005073476 -0.010797726 0.011740567 0.000816984 -0.002079199 0.010665981 0.011113072 -0.012707489 -0.000167164 -0.000263817 0.002296467 0.003372419 0.004109179 -0.004226698 -0.003655659 -0.006679997 0.005769873 0.006634381 -0.003419813 -0.006375050 -0.007962624 -0.010656974 -0.002106581 -0.001378033 -0.002382103 -0.002587230 -0.008868856 0.000210576 0.003503163 0.004542013 -0.007067995 -0.000063874 -0.000646556 0.002849285 0.002772758 0.003042165 0.002520262 -0.002117327 -0.002556392 -0.003048952 0.001921347 0.002648577 -0.001485034 -0.002932791 -0.002999377 -0.004820528 -0.001005526 -0.000403600 -0.009493451 -0.007848198 -0.009550220 -0.009931997 -0.007932801 -0.004202776 0.007071332 0.002158484 0.012917466 0.039919438 0.008253329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -763.666431142568 -763.666477757450 -0.000046614882 -763.666477461875 0.000000295575 -763.666478137741 -0.000000675866 -763.666478174959 -0.000000037219 -763.666478186354 -0.000000011394 -763.666478186652 -0.000000000299 -763.666478186690 -0.000000000038 -763.666478186677 0.000000000013 -763.666478186677 0.000000000000 -763.666478187 10 7.606052403465e+02 -2.942435359554e+03 8.445327124474e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 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 O O O O O O O O O O O O O O O O O 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 -88.073932 -13.975908 -9.940826 -9.928737 -9.924748 -9.913905 -9.913103 -9.912777 -9.912521 -9.911334 -7.675670 -5.698900 -5.694507 -5.684223 -0.808549 -0.782775 -0.725386 -0.681181 -0.669225 -0.617598 -0.572583 -0.551807 -0.519651 -0.472580 -0.449496 -0.420376 -0.414751 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15.955871 15.955791 15.955715 15.954926 15.956287 15.955032 18.391527 17.452019 17.458765 17.473290 1.687654 1.553546 1.664889 1.602379 1.823814 1.927740 1.476242 1.447780 1.427883 1.005860 1.199043 1.308734 1.382902 1.315417 1.283513 1.255978 1.289865 1.259729 1.207115 1.323807 1.321693 1.335272 1.653253 1.136648 1.326150 1.783970 1.729079 1.565500 1.375722 1.630697 1.781872 1.229059 1.210001 1.500497 1.287101 1.348952 1.172999 1.199117 1.193535 1.278484 1.341318 1.466962 1.362568 1.223460 1.362398 1.110713 1.143814 1.112814 1.225853 1.311156 1.604725 1.393091 1.385968 1.540226 1.752462 1.737825 1.855190 1.717695 1.920101 2.015499 1.793725 1.693682 1.997431 2.082594 1.929257 1.968204 2.030523 2.209595 2.118103 2.206026 2.061933 2.448029 2.500731 2.321007 2.066902 3.271110 2.229847 1.803846 1.996277 2.439618 2.483759 2.583412 2.653993 2.669541 2.893733 2.919632 3.029123 2.984606 3.000063 2.854568 2.912037 2.978681 3.010200 2.864791 2.667510 2.682375 2.594146 3.103097 2.676780 2.768719 3.130277 2.908424 13.841154 13.878141 13.895618 29.671200 57.409246 57.413285 57.406713 57.402726 57.396433 57.382374 57.394759 57.380890 80.073271 495.103514 7.606052403465D+02 PT836.800S Thu Nov 2 18:28:29 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S N C C C C C C C C H H H H H H H H H H H 0.018007 -0.504440 -0.736971 0.550012 -0.395939 -0.410338 -0.373560 -0.225514 -0.247555 -0.244941 0.289458 0.211514 0.242087 0.241936 0.246330 0.232593 0.232686 0.236040 0.108585 0.273878 0.256133 0.00000 -9.91391 -9.91310 -9.91278 -9.91252 -9.91133 -7.67567 -5.69890 -5.69451 -5.68422 -0.80855 -0.78277 -0.72539 -0.68118 -0.66922 -0.61760 -0.57258 -0.55181 -0.51965 -0.47258 -0.44950 -0.42038 -0.41475 -0.39482 -0.38582 -0.37870 -0.37751 -0.34027 -0.33210 -0.32178 -0.31028 -0.30021 -0.29026 -0.23339 -0.22868 -0.20124 -0.17778 -0.05485 -0.04550 0.00770 0.02386 0.06557 0.08842 0.09813 0.10939 0.11149 0.12710 0.13432 0.13645 0.15873 0.16592 0.17542 0.19265 0.19555 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-0.63532 0.33684 -0.24707 -0.09166 -0.05705 -0.29070 1.54121 -0.49313 0.64798 0.34468 -0.12704 -0.16387 0.41728 -0.13253 0.08802 0.00634 0.25709 0.06308 0.01849 -0.43313 -0.07877 -0.05055 0.03091 0.01416 -0.06349 -0.01323 0.00144 -0.00711 -0.01131 0.02966 0.02170 -0.02119 -0.00084 -0.06075 -0.01285 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74104 1.22736 0.97733 1.00937 1.07147 0.88425 1.80942 1.79731 1.78903 0.21004 0.21180 0.21245 0.83105 0.67736 0.58021 0.95887 0.65412 0.38129 1.15927 0.83124 0.83303 0.73423 1.07158 1.05961 0.95406 0.34210 0.37421 0.18429 1.17449 0.81392 0.71309 0.83183 0.87798 0.82259 0.86329 0.12746 0.14417 0.32528 1.17443 0.81400 0.75648 0.36800 0.89438 0.82629 0.85312 -0.18448 -0.01957 -0.07186 1.17437 0.81427 0.73097 0.60598 0.91537 0.81951 0.88063 0.18428 0.09005 0.15941 1.17440 0.81406 0.75427 0.55217 0.91690 0.83073 0.86046 0.08150 0.21298 0.21610 1.17438 0.81405 0.75020 0.55101 0.92490 0.83246 0.85838 0.07981 0.19224 0.19407 1.17442 0.81415 0.75638 0.52057 0.92259 0.82299 0.85698 0.05417 0.15717 0.14130 1.17442 0.81413 0.75528 0.52794 0.91409 0.82975 0.85950 -0.00439 0.20319 0.16460 1.17442 0.81417 0.75573 0.53358 0.93598 0.81974 0.84592 0.14015 0.14091 0.08086 0.51290 0.21093 0.51547 0.27631 0.51278 0.24369 0.51579 0.25080 0.51662 0.25112 0.51586 0.25585 0.51603 0.25643 0.51563 0.25305 0.49335 0.41050 0.50007 0.21390 0.50207 0.22794 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S N C C C C C C C C H H H H H H H H H H H -0.023789 -0.543615 -0.694099 0.589202 -0.374838 -0.413576 -0.371506 -0.220715 -0.238511 -0.241459 0.276165 0.208218 0.243530 0.233414 0.232262 0.228289 0.227547 0.231321 0.096145 0.286030 0.269985 0.00000 -6.74834987e-01 -3.78110539e-01 3.25112797e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7153 -0.9611 0.8264 2.1327 -68.9966 -75.8279 -60.7103 1.3942 1.7124 4.8660 -0.4850 -7.3163 7.8013 1.3942 1.7124 4.8660 -96.5644 -46.2223 24.9717 -41.0931 -9.8115 17.5044 -8.1361 -14.5792 12.4842 -3.3330 -1573.6612 -734.8629 -350.1999 -56.7582 57.4036 -66.0423 70.7825 43.2528 44.8040 -450.6269 -303.7229 -152.7677 49.7093 16.9687 -31.3328 0 -763.6664782 2.819E-9 3.216E-5 -0.3606151,-5.4394883,5.8001035,1.0365838,1.2730913,3.6177578 C01 [X(C8H11N1S1)] -0.674835 -0.3781105 0.3251128 @ 0.000023333 0.000047353 -0.000072463 0.000038032 -0.000059645 -0.000004954 -0.000085952 -0.000134524 0.000083069 0.000045022 0.000019313 -0.000017307 -0.000009848 0.000115515 -0.000034587 0.000004468 -0.000002775 0.000007307 -0.000003421 0.000008951 0.000002491 -0.000001529 -0.000007792 -0.000001816 0.000010080 -0.000000330 0.000002051 0.000001091 0.000004291 0.000006056 0.000009685 0.000014865 -0.000003632 -0.000009839 -0.000017142 -0.000000723 0.000003648 -0.000008624 0.000004288 -0.000004430 -0.000005706 0.000000026 -0.000000419 0.000002718 -0.000001649 0.000001421 -0.000003816 -0.000000606 0.000000301 0.000001664 0.000003684 0.000003908 -0.000001269 0.000001930 0.000002319 0.000009385 0.000010969 -0.000013913 0.000004419 0.000001212 -0.000013957 0.000013149 0.000014652 142.15729999999996 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21SNCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s6;s7;s8s9;s3;s5;s5;s6;s7;s8;s9;s10;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000199216 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H11NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.15729999999996 0 1 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21SNCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s6;s7;s8s9;s3;s5;s5;s6;s7;s8;s9;s10;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3278.inp" -scrdir="/scratch/" chk=000199216-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 000199216 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000191 0.000045 0.025088 0.009732 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.971696e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 573.6309637319 130 296 130 41 41 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 21 21 21 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 0 142.15729999999996 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21SNCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s6;s7;s8s9;s3;s5;s5;s6;s7;s8;s9;s10;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.232085 0.000000 1.934858 2.546667 0.000000 2.860311 3.113817 1.520563 0.000000 2.863778 1.469603 1.556781 2.598275 0.000000 3.697162 4.095843 2.548312 1.419099 3.813188 0.000000 3.627323 3.466267 2.567292 1.420995 3.066657 2.438468 0.000000 4.893103 5.107214 3.853255 2.464523 4.984156 1.412122 2.821350 0.000000 4.839319 4.616723 3.864984 2.464025 4.437683 2.818185 1.412498 2.442710 0.000000 5.374279 5.330792 4.373715 2.853292 5.242593 2.449167 2.451194 1.414244 1.414219 0.000000 2.409434 2.841979 1.105837 2.158642 2.183119 2.631480 3.450647 4.036064 4.612493 4.851198 0.000000 3.052351 2.106324 2.194493 2.894624 1.106527 4.275854 2.865284 5.282566 4.220177 5.265709 3.096086 0.000000 2.939375 2.107174 2.170731 3.517434 1.104395 4.635046 4.109724 5.905272 5.501559 6.272640 2.471243 1.766335 0.000000 3.762904 4.399333 2.741314 2.176203 4.106224 1.097055 3.433014 2.176349 3.915222 3.441468 2.376916 4.773860 4.732229 0.000000 3.655064 3.306611 2.786735 2.186911 2.791733 3.438197 1.096862 3.918115 2.169581 3.438326 3.823171 2.217648 3.784639 4.347043 0.000000 5.690903 5.983699 4.723655 3.453229 5.923995 2.176105 3.917183 1.095848 3.437782 2.179959 4.715840 6.310437 6.789661 2.502456 5.013962 0.000000 5.609177 5.227312 4.741321 3.453068 5.093135 3.914125 2.175607 3.437518 1.095953 2.179439 5.578165 4.676104 6.157536 5.011163 2.490678 4.346172 0.000000 6.414994 6.319775 5.469305 3.948901 6.306730 3.443205 3.444674 2.182446 2.182281 1.095610 5.925332 6.283637 7.350633 4.347505 4.341680 2.515142 2.514051 0.000000 1.386155 4.421462 2.479768 2.956469 3.048239 4.042239 3.141722 4.994183 4.295245 5.103778 3.354306 2.727551 3.353297 4.449834 2.892527 5.921674 4.849827 6.083834 0.000000 4.649196 1.024286 2.852967 2.885021 2.113678 3.787286 2.968701 4.566604 3.913232 4.624872 3.261821 2.469228 2.999133 4.278981 2.913630 5.458873 4.466068 5.544427 4.669156 0.000000 4.622000 1.023715 2.908581 3.581830 2.115827 4.298112 4.204642 5.370255 5.295733 5.805084 2.802577 2.992345 2.420553 4.370287 4.213688 6.117224 6.001088 6.785880 5.070286 1.702221 0.000000 C8H11NS 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 0 142.15729999999996 AuxInfo=1/0/N:10,8,9,6,7,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21SNCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s6;s7;s8s9;s3;s5;s5;s6;s7;s8;s9;s10;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5908967 0.7659826 0.6390920 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= 3741 NPrTT= 18387 LenC2= 3574 LenP2D= 12431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.05D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -763.494755223873 -763.521536749256 -0.026781525382 -763.648834764457 -0.127298015202 -763.662346199045 -0.013511434587 -763.666252647588 -0.003906448544 -763.666417043003 -0.000164395414 -763.666456491998 -0.000039448996 -763.666465034628 -0.000008542630 -763.666454488871 0.000010545757 -763.666454471646 0.000000017225 -763.666454609415 -0.000000137769 -763.666454692093 -0.000000082678 -763.666454705658 -0.000000013565 -763.666454705861 -0.000000000203 -763.666454705878 -0.000000000017 -763.666454705881 -0.000000000004 -763.666454706 16 7.606053467924e+02 -2.942435502647e+03 8.445327374169e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 402653184 MDV= 366325247 LenX= 366325247 LenY= 366307906 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387125. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.53D-15 1.52D-09 XBig12= 2.36D+02 8.09D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.53D-15 1.52D-09 XBig12= 4.66D+01 1.12D+00. 63 vectors produced by pass 2 Test12= 5.53D-15 1.52D-09 XBig12= 2.70D-01 7.30D-02. 63 vectors produced by pass 3 Test12= 5.53D-15 1.52D-09 XBig12= 7.34D-05 9.76D-04. 37 vectors produced by pass 4 Test12= 5.53D-15 1.52D-09 XBig12= 1.20D-08 1.18D-05. 3 vectors produced by pass 5 Test12= 5.53D-15 1.52D-09 XBig12= 9.80D-13 1.15D-07. 1 vectors produced by pass 6 Test12= 5.53D-15 1.52D-09 XBig12= 5.17D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 293 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.361 -7.156 88.498 -0.403 6.841 98.694 233.181 -20.375 149.875 -3.474 25.027 202.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT585.700S Thu Nov 2 18:31:03 2017 -88.07394 -13.97591 -9.94082 -9.92874 -9.92474 -9.91390 -9.91310 -9.91277 -9.91252 -9.91133 -7.67568 -5.69891 -5.69452 -5.68423 -0.80855 -0.78277 -0.72539 -0.68118 -0.66923 -0.61760 -0.57258 -0.55181 -0.51965 -0.47258 -0.44950 -0.42037 -0.41475 -0.39483 -0.38582 -0.37870 -0.37751 -0.34027 -0.33209 -0.32178 -0.31028 -0.30021 -0.29026 -0.23339 -0.22869 -0.20125 -0.17778 -0.05485 -0.04551 0.00770 0.02386 0.06556 0.08844 0.09813 0.10939 0.11149 0.12710 0.13432 0.13645 0.15874 0.16591 0.17541 0.19264 0.19554 0.20384 0.22420 0.23381 0.26147 0.27362 0.28078 0.30169 0.31827 0.32569 0.33308 0.34281 0.34598 0.35746 0.36567 0.37189 0.39464 0.40105 0.40304 0.41740 0.41851 0.44079 0.44942 0.47285 0.47926 0.48681 0.52215 0.54528 0.55445 0.57959 0.59445 0.60026 0.61501 0.63659 0.64514 0.67484 0.69832 0.71438 0.74445 0.81342 0.88375 0.90851 0.91157 0.93082 0.95530 0.97650 1.00284 1.00953 1.01925 1.06539 1.07966 1.11554 1.15243 1.17172 1.24923 1.27551 1.31863 1.42853 1.48854 5.13592 5.16116 5.16614 7.35706 22.30022 22.51903 22.54623 22.56841 22.62452 22.66143 22.67830 22.77003 31.46581 191.58208 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 S N C C C C C C C C H H H H H H H H H H H -0.023822 -0.543584 -0.693930 0.589341 -0.375083 -0.413696 -0.371557 -0.220751 -0.238505 -0.241432 0.276135 0.208272 0.243558 0.233463 0.232276 0.228296 0.227542 0.231306 0.096153 0.286027 0.269990 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S N C C C C C C C C 0.072331 0.012433 -0.417794 0.589341 0.076746 -0.180233 -0.139280 0.007546 -0.010963 -0.010127 0.00000 -7.41318764e-01 3.45124925e-01 -1.88352284e-01 1.32360599e+02 -7.15551236e+00 8.84978737e+01 -4.03019608e-01 6.84085356e+00 9.86935979e+01 -8.3423 -0.0021 -0.0020 -0.0019 3.9077 11.0906 30.3319 82.0737 125.5980 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.1732 82.0612 125.5603 138.6749 183.3713 221.1178 253.9944 292.9781 352.6065 401.6619 432.1077 498.1336 547.1196 571.2166 616.2302 658.7810 703.4167 756.6504 770.0561 841.5836 854.2260 908.8622 928.0659 977.2676 988.9306 996.6347 1009.1682 1032.3185 1073.8952 1093.3258 1131.6713 1173.2442 1190.8664 1205.6008 1215.8145 1292.8250 1324.9641 1332.9288 1344.9266 1383.1068 1440.4880 1463.3759 1482.9353 1591.1602 1610.7073 1642.8277 2432.4526 3004.6655 3028.2509 3070.9981 3118.7380 3120.2031 3134.9692 3146.0168 3164.2451 3467.2073 3595.1602 3.9240 3.9966 2.2550 1.4106 4.3550 1.6591 4.5927 1.2915 5.5095 2.8096 2.9151 3.3393 2.9963 1.5111 6.3037 3.3366 1.6985 3.1088 1.6399 1.4086 1.2704 1.4370 1.4995 1.3914 5.7121 1.3270 3.7547 2.1641 1.5244 3.5763 1.4845 1.0557 1.1138 2.2811 1.1288 1.6204 1.2196 1.2444 1.2346 6.8089 2.1738 1.0956 2.2302 5.9342 6.0861 1.0907 1.0382 1.0640 1.0839 1.1022 1.0854 1.0878 1.0909 1.0959 1.1015 1.0446 1.0983 0.0021 0.0159 0.0209 0.0160 0.0863 0.0478 0.1746 0.0653 0.4036 0.2671 0.3207 0.4882 0.5284 0.2905 1.4104 0.8532 0.4951 1.0487 0.5729 0.5878 0.5462 0.6994 0.7609 0.7830 3.2914 0.7766 2.2530 1.3588 1.0358 2.5187 1.1201 0.8562 0.9306 1.9535 0.9831 1.5957 1.2614 1.3027 1.3157 7.6743 2.6576 1.3823 2.8896 8.8519 9.3029 1.7344 3.6192 5.6597 5.8565 6.1246 6.2199 6.2398 6.3170 6.3908 6.4977 7.3986 8.3637 0.0885 0.0212 5.7486 14.3060 4.7739 20.9823 4.1438 35.1880 7.9636 0.0521 14.7117 4.4934 1.2497 333.1526 3.9923 116.2446 58.9936 6.8506 19.9394 6.6168 1.6892 3.4802 1.0952 0.1247 0.8338 0.0667 8.1116 6.4890 7.8065 15.6973 3.2134 0.1900 0.0355 3.4281 0.9319 2.5040 1.1662 3.0352 2.5687 0.1459 9.3562 14.3950 10.9281 1.2520 4.1423 32.9209 23.7314 21.8827 11.4846 30.6069 8.5056 2.4415 8.8898 40.0539 21.8254 1.9593 2.2325 16 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.04 0.02 0.11 -0.06 -0.04 -0.16 0.00 -0.05 0.00 0.00 -0.04 0.00 -0.03 0.01 -0.08 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