Gaussian 09 GINC-KIMIK2072 CBGUSER 000236576 EM64L-G09RevD.01 16-Dec-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 220.2061999999999 0 1 AuxInfo=1/0/N:10,16,14,15,11,12,8,6,9,5,13,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:28SO1N2NC3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s3s5;s1s3;s5;s7;s6;s9;s9;s2s4s8;s11;s12;s14s15;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-664.inp" -scrdir="/scratch/" chk=000236576.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 000236576 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 2 3 3 4 4 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 15 15 16 5 7 13 6 7 13 27 28 6 8 10 9 13 17 18 11 12 19 20 21 14 22 15 23 16 24 16 25 26 1.7453 1.7891 1.2185 1.4194 1.3128 1.3937 1.0054 1.0101 1.3748 1.4724 1.4801 1.4568 1.5254 1.1199 1.1111 1.4074 1.4057 1.1017 1.1025 1.1046 1.3963 1.0926 1.3968 1.09 1.3986 1.0895 1.399 1.0893 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 5 6 13 13 27 1 1 6 3 3 5 1 1 3 5 5 5 13 13 17 7 7 11 6 6 6 19 19 20 9 9 14 9 9 15 2 2 4 11 11 16 12 12 16 14 14 15 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 7 27 28 28 6 8 8 5 10 10 3 9 9 13 17 18 17 18 18 11 12 12 19 20 21 20 21 21 14 22 22 15 23 23 4 8 8 16 24 24 16 25 25 15 26 26 90.2544 112.8698 122.2582 119.1654 115.8638 109.9574 120.8329 129.2095 114.726 118.2826 126.9914 112.1897 119.9107 127.8863 110.6957 109.9463 112.809 107.853 110.7008 104.5547 119.3057 120.8512 119.8431 111.0323 111.7146 112.2707 106.5971 107.4263 107.5133 119.9168 119.6482 120.434 119.7781 120.7125 119.507 120.5256 123.2143 116.2249 120.1473 119.8024 120.0502 120.2945 119.7733 119.9321 120.0174 120.0026 119.9798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 7 7 6 6 27 27 28 28 1 1 8 8 1 1 1 6 6 6 3 3 3 5 5 5 1 1 3 3 5 5 17 17 18 18 7 7 12 12 7 7 11 11 9 9 22 22 9 9 23 23 11 11 24 24 12 12 25 25 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 5 5 7 7 6 6 7 7 13 13 13 13 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 8 3 9 5 10 1 9 2 8 2 8 3 10 3 10 13 17 18 13 17 18 19 20 21 19 20 21 11 12 11 12 2 4 2 4 2 4 14 22 14 22 15 23 15 23 16 24 16 24 16 25 16 25 15 26 15 26 14 26 14 26 -0.3974 179.7459 0.4927 179.272 0.137 -179.8311 -0.4438 -179.1031 168.0265 -14.0611 7.4661 -174.6215 0.2415 -179.7938 -179.9174 0.0474 -114.5456 126.3935 10.121 65.6283 -53.4326 -169.7051 -84.7112 34.1397 155.0113 95.3252 -145.8239 -24.9523 -148.7446 31.3395 29.8233 -150.0927 -106.3081 75.8413 14.0099 -163.8407 127.8352 -50.0153 179.5082 -0.8581 -0.575 179.0587 -179.5355 1.029 0.549 -178.8865 0.1941 -179.935 -179.4367 0.4342 -0.1433 179.9752 179.299 -0.5825 0.2131 -179.9478 -179.6576 0.1815 -0.2388 179.922 179.6425 -0.1966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 148 168 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= 7750 NPrTT= 39152 LenC2= 6865 LenP2D= 22402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.66D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00276 0.00400 0.01043 0.01438 0.01641 0.01702 0.01742 0.01812 0.01903 0.02018 0.02061 0.02071 0.02099 0.02104 0.02113 0.02119 0.02124 0.02507 0.03822 0.04076 0.04700 0.06085 0.07233 0.07532 0.10600 0.13283 0.15520 0.15679 0.15986 0.15999 0.16000 0.16002 0.16013 0.16022 0.16074 0.16091 0.19657 0.21984 0.22022 0.22649 0.23551 0.24299 0.24768 0.25010 0.25393 0.25748 0.25976 0.26582 0.27480 0.29629 0.30691 0.31829 0.32794 0.33201 0.33422 0.33568 0.34524 0.34797 0.34864 0.34890 0.34891 0.34956 0.36319 0.37783 0.40978 0.41448 0.41659 0.44866 0.45493 0.45908 0.46126 0.46224 0.46802 0.47431 0.50236 0.61825 0.91605 RFO step: Lambda=-3.26570689D-07. 1 2 3 0.00252654 0.00000348 0.00000000 0.00000263 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.42935 3.50181 2.38865 2.64960 2.50721 2.60580 1.92737 1.92650 2.63920 2.83829 2.84815 2.77244 2.93623 2.08934 2.08663 2.69274 2.68693 2.08803 2.08765 2.08178 2.66124 2.06798 2.66423 2.07272 2.67576 2.07029 2.67360 2.06994 2.07015 1.52848 1.98539 2.11349 2.07241 2.09667 1.92498 2.10152 2.25668 2.01586 2.06408 2.20324 1.97004 2.12093 2.19221 2.04683 1.92105 1.94841 1.84720 1.84508 1.84155 2.07434 2.13187 2.07698 1.92342 1.92601 1.95884 1.86876 1.89399 1.89013 2.09961 2.06711 2.11647 2.10230 2.09556 2.08532 2.15062 2.10689 2.02558 2.10095 2.08886 2.09338 2.09870 2.08940 2.09509 2.08784 2.09835 2.09700 -0.00513 3.14033 0.00294 -3.13681 -0.00443 3.13516 0.00011 3.13977 -3.12114 0.03480 -0.01711 3.13883 0.00655 -3.13286 -3.13935 0.00443 -1.55338 2.61773 0.57878 1.59290 -0.51918 -2.55812 -1.07233 0.98795 3.09786 2.06703 -2.15588 -0.04598 3.13561 -0.00667 -0.00389 3.13701 3.06936 -0.08619 -1.06361 2.06403 0.88472 -2.27083 3.14157 0.00105 0.00065 -3.13988 -3.14124 -0.00133 -0.00034 3.13958 -0.00032 -3.14134 3.14018 -0.00084 -0.00030 3.14083 -3.14023 0.00090 -0.00032 -3.14112 3.14070 -0.00010 0.00063 3.14143 -3.14050 0.00030 0.00001 -0.00017 0.00015 0.00004 0.00010 -0.00003 0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00004 0.00000 -0.00002 0.00001 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00006 -0.00005 0.00003 0.00002 -0.00001 0.00010 -0.00009 0.00001 -0.00006 0.00005 0.00004 0.00004 -0.00008 -0.00003 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00009 0.00002 0.00020 0.00002 -0.00018 -0.00005 -0.00001 0.00003 -0.00027 -0.00004 0.00017 -0.00001 -0.00007 0.00019 -0.00007 0.00008 0.00010 -0.00007 -0.00005 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00004 -0.00012 -0.00032 0.00013 0.00016 0.00000 0.00065 -0.00065 0.00001 -0.00022 0.00022 0.00016 0.00007 -0.00022 0.00015 0.00008 0.00011 0.00007 -0.00007 -0.00041 -0.00008 0.00004 0.00004 -0.00009 -0.00019 0.00007 0.00001 -0.00008 0.00029 -0.00002 0.00009 -0.00007 -0.00002 -0.00014 0.00016 0.00030 -0.00029 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00003 0.00005 -0.00002 -0.00002 0.00034 0.00116 -0.00069 0.00020 -0.00061 0.00010 0.00087 -0.00007 0.00008 0.00069 -0.00089 -0.00029 0.00005 -0.00072 -0.00086 -0.00163 0.00015 -0.00013 0.00026 0.00115 0.00087 0.00126 0.00066 0.00050 0.00078 0.00145 0.00129 0.00157 -0.00330 -0.00325 -0.00229 -0.00223 -0.00119 -0.00177 -0.00092 -0.00150 -0.00138 -0.00197 0.00005 0.00011 -0.00001 0.00005 -0.00011 -0.00028 -0.00006 -0.00022 0.00007 0.00003 0.00001 -0.00004 0.00006 -0.00006 0.00022 0.00011 -0.00007 -0.00007 -0.00003 -0.00002 0.00001 0.00000 0.00012 0.00012 -0.00001 -0.00059 0.00017 0.00006 0.00015 0.00004 0.00008 -0.00004 -0.00005 0.00016 0.00013 0.00007 0.00002 -0.00002 -0.00009 -0.00004 0.00006 -0.00011 0.00007 0.00001 0.00002 -0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00012 -0.00009 -0.00020 0.00013 0.00007 -0.00009 0.00008 0.00001 0.00000 -0.00024 0.00023 0.00006 0.00013 -0.00019 -0.00017 -0.00025 -0.00008 0.00001 0.00023 0.00033 0.00002 0.00000 -0.00003 -0.00022 -0.00002 0.00011 0.00003 0.00024 -0.00013 -0.00001 -0.00002 0.00003 0.00003 0.00003 -0.00006 -0.00011 0.00010 0.00002 0.00003 -0.00003 -0.00001 -0.00002 0.00006 -0.00004 -0.00001 0.00003 -0.00002 0.00020 0.00026 0.00019 -0.00068 0.00073 0.00087 -0.00054 0.00037 -0.00015 -0.00015 0.00008 0.00008 -0.00056 -0.00070 -0.00063 -0.00077 0.00050 0.00081 0.00061 0.00057 0.00089 0.00069 0.00392 0.00380 0.00369 0.00407 0.00395 0.00384 0.00016 -0.00008 -0.00082 -0.00107 -0.00139 -0.00139 -0.00182 -0.00182 -0.00135 -0.00135 -0.00010 -0.00014 0.00014 0.00010 0.00008 0.00016 -0.00016 -0.00008 -0.00004 -0.00005 0.00000 -0.00001 0.00009 0.00009 0.00001 0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00015 -0.00068 0.00019 0.00026 0.00017 -0.00014 0.00003 -0.00005 -0.00002 -0.00011 0.00009 0.00024 0.00001 -0.00008 0.00010 -0.00011 0.00014 -0.00001 0.00000 -0.00004 0.00009 -0.00001 -0.00005 0.00000 -0.00004 0.00000 0.00004 0.00001 0.00001 0.00008 -0.00021 -0.00052 0.00027 0.00023 -0.00009 0.00072 -0.00064 0.00001 -0.00046 0.00045 0.00022 0.00020 -0.00042 -0.00002 -0.00016 0.00003 0.00008 0.00016 -0.00008 -0.00006 0.00004 0.00002 -0.00031 -0.00021 0.00017 0.00004 0.00016 0.00015 -0.00003 0.00008 -0.00005 0.00002 -0.00011 0.00010 0.00019 -0.00020 0.00000 0.00001 -0.00004 0.00002 -0.00005 0.00007 -0.00002 0.00004 0.00001 -0.00005 0.00054 0.00143 -0.00050 -0.00048 0.00012 0.00096 0.00032 0.00030 -0.00007 0.00053 -0.00082 -0.00021 -0.00051 -0.00142 -0.00149 -0.00240 0.00065 0.00069 0.00088 0.00172 0.00176 0.00195 0.00458 0.00430 0.00447 0.00552 0.00524 0.00541 -0.00314 -0.00333 -0.00312 -0.00330 -0.00258 -0.00316 -0.00274 -0.00332 -0.00273 -0.00332 -0.00005 -0.00003 0.00013 0.00015 -0.00003 -0.00012 -0.00022 -0.00030 0.00003 -0.00002 0.00001 -0.00004 0.00015 0.00004 0.00023 0.00012 -0.00010 -0.00007 -0.00005 -0.00002 0.00002 -0.00002 0.00013 0.00009 3.42951 3.50112 2.38884 2.64985 2.50738 2.60566 1.92739 1.92645 2.63918 2.83818 2.84824 2.77269 2.93623 2.08925 2.08673 2.69262 2.68707 2.08802 2.08765 2.08174 2.66133 2.06797 2.66419 2.07272 2.67572 2.07029 2.67365 2.06995 2.07016 1.52856 1.98518 2.11297 2.07268 2.09690 1.92489 2.10224 2.25605 2.01587 2.06362 2.20369 1.97026 2.12113 2.19179 2.04681 1.92088 1.94844 1.84728 1.84524 1.84147 2.07428 2.13191 2.07700 1.92311 1.92581 1.95901 1.86880 1.89415 1.89029 2.09957 2.06719 2.11642 2.10231 2.09545 2.08542 2.15081 2.10670 2.02558 2.10096 2.08882 2.09340 2.09865 2.08947 2.09507 2.08787 2.09836 2.09695 -0.00459 -3.14143 0.00244 -3.13729 -0.00430 3.13612 0.00043 3.14007 -3.12121 0.03533 -0.01792 3.13862 0.00604 -3.13428 -3.14084 0.00202 -1.55273 2.61842 0.57966 1.59462 -0.51742 -2.55617 -1.06775 0.99226 3.10233 2.07254 -2.15064 -0.04057 3.13247 -0.01000 -0.00700 3.13371 3.06678 -0.08935 -1.06635 2.06070 0.88199 -2.27415 3.14153 0.00102 0.00078 -3.13972 -3.14128 -0.00144 -0.00056 3.13927 -0.00029 -3.14136 3.14018 -0.00088 -0.00015 3.14087 -3.13999 0.00102 -0.00043 -3.14119 3.14064 -0.00012 0.00065 3.14141 -3.14037 0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000031 0.008904 0.002526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.092774e-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 1 1 2 3 3 4 4 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 15 15 16 5 7 13 6 7 13 27 28 6 8 10 9 13 17 18 11 12 19 20 21 14 22 15 23 16 24 16 25 26 1.8147 1.8531 1.264 1.4021 1.3268 1.3789 1.0199 1.0195 1.3966 1.502 1.5072 1.4671 1.5538 1.1056 1.1042 1.4249 1.4219 1.1049 1.1047 1.1016 1.4083 1.0943 1.4099 1.0968 1.416 1.0956 1.4148 1.0954 1.0955 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 5 6 13 13 27 1 1 6 3 3 5 1 1 3 5 5 5 13 13 17 7 7 11 6 6 6 19 19 20 9 9 14 9 9 15 2 2 4 11 11 16 12 12 16 14 14 15 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 7 27 28 28 6 8 8 5 10 10 3 9 9 13 17 18 17 18 18 11 12 12 19 20 21 20 21 21 14 22 22 15 23 23 4 8 8 16 24 24 16 25 25 15 26 26 87.5756 113.7547 121.094 118.7406 120.1303 110.293 120.408 129.2985 115.5003 118.2632 126.2364 112.8753 121.5203 125.6044 117.275 110.0679 111.6359 105.8369 105.7153 105.5133 118.8508 122.1469 119.0023 110.204 110.3525 112.233 107.0723 108.5174 108.2967 120.2985 118.4368 121.2647 120.4528 120.067 119.4801 123.2216 120.7161 116.0571 120.3756 119.6827 119.9417 120.2466 119.7137 120.0397 119.6242 120.2266 120.1492 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 5 5 7 7 6 6 27 27 28 28 1 1 8 8 1 1 1 6 6 6 3 3 3 5 5 5 1 1 3 3 5 5 17 17 18 18 7 7 12 12 7 7 11 11 9 9 22 22 9 9 23 23 11 11 24 24 12 12 25 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 5 5 7 7 6 6 7 7 13 13 13 13 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 8 3 9 5 10 1 9 2 8 2 8 3 10 3 10 13 17 18 13 17 18 19 20 21 19 20 21 11 12 11 12 2 4 2 4 2 4 14 22 14 22 15 23 15 23 16 24 16 24 16 25 16 25 15 26 15 26 14 26 14 -0.294 -180.0724 0.1682 -179.7261 -0.2536 179.6317 0.0063 179.8954 -178.8283 1.9937 -0.9802 179.8418 0.3753 -179.4994 -179.8716 0.2537 -89.0021 149.9849 33.1619 91.2664 -29.7466 -146.5695 -61.4398 56.6056 177.4941 118.4318 -123.5228 -2.6343 179.6575 -0.3821 -0.2227 179.7377 175.8613 -4.9386 -60.9401 118.26 50.6909 -130.109 179.999 0.0599 0.0373 -179.9018 -179.9801 -0.0759 -0.0197 179.8845 -0.0184 -179.9856 179.9189 -0.0483 -0.017 179.9564 -179.9217 0.0517 -0.0185 -179.9728 179.9486 -0.0056 0.0362 179.9905 -179.9371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.2061999999999 AuxInfo=1/0/N:10,16,14,15,11,12,8,6,9,5,13,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:28SO1N2NC3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s3s5;s1s3;s5;s7;s6;s9;s9;s2s4s8;s11;s12;s14s15;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.871147 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0.00421 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 0.74104 1.22734 0.97794 1.00668 1.08081 0.86674 1.79228 1.80140 1.80364 0.21106 0.20973 0.20972 0.63011 0.74561 0.77025 0.30346 0.62973 0.74429 1.13243 0.85926 0.97062 0.83541 1.06757 1.15754 1.18873 0.27897 0.34218 0.39411 1.15976 0.83028 0.88513 0.75642 0.95326 1.02907 0.94310 0.02209 0.18291 0.27186 1.15915 0.83126 0.83015 0.71610 1.05951 1.01993 1.06438 0.32112 0.25822 0.34045 1.17431 0.81393 0.74348 0.57943 0.87499 0.87362 0.88118 -0.00688 0.09692 0.24003 1.17439 0.81400 0.76633 0.29153 0.83959 0.89860 0.83537 -0.01525 -0.02921 0.12953 1.17442 0.81381 0.76199 0.62783 0.92927 0.83417 0.82193 -0.04003 0.23598 0.21756 1.17416 0.81418 0.72031 0.70793 0.87440 0.95111 0.89422 0.07406 0.27022 0.13367 1.17431 0.81384 0.75618 0.40996 0.89695 0.93707 0.79555 -0.19706 -0.27664 0.20081 1.17412 0.81430 0.72154 0.72585 0.93481 0.89799 0.92869 0.20236 0.18732 0.22363 1.17437 0.81398 0.75524 0.54864 0.92293 0.94711 0.75062 0.06950 0.18203 0.22077 1.17435 0.81399 0.75217 0.54548 0.93711 0.92676 0.76514 0.10471 0.10548 0.23884 1.17455 0.81406 0.79474 0.23648 0.82976 0.81752 0.83726 0.10304 0.04224 0.12319 1.17439 0.81411 0.75596 0.51229 0.93222 0.93523 0.75448 0.04959 0.05599 0.24236 1.17438 0.81412 0.75584 0.51035 0.92128 0.94375 0.75727 -0.01578 0.13183 0.23918 1.17440 0.81414 0.75739 0.51304 0.94410 0.91968 0.75354 0.14827 -0.02613 0.23782 0.49830 0.24721 0.50497 0.24459 0.50861 0.25109 0.50660 0.24402 0.50546 0.22322 0.51342 0.21920 0.51750 0.24254 0.51842 0.24687 0.51879 0.24914 0.51857 0.24638 0.49973 0.18659 0.49390 0.17622 -1.9378 -2.9880 -0.4277 3.5869 -105.3707 -90.7738 -101.3704 -7.4307 -1.2866 -3.7706 -6.1990 8.3978 -2.1988 -7.4307 -1.2866 -3.7706 -223.5146 4.7632 50.2058 -8.6001 -34.8549 20.9203 18.7078 2.9242 22.9801 -10.9892 -5963.8448 -882.4851 -332.2641 -266.9491 46.9969 -89.2122 -67.4894 84.9209 -51.6430 -965.1511 -978.1482 -208.3059 -76.1481 52.4297 -57.7853 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 0 220.2061999999999 AuxInfo=1/0/N:10,16,14,15,11,12,8,6,9,5,13,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:28SO1N2NC3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s3s5;s1s3;s5;s7;s6;s9;s9;s2s4s8;s11;s12;s14s15;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.852280 0.000000 2.665635 5.963068 0.000000 3.766303 2.325746 4.461820 0.000000 1.814735 3.767724 2.366955 2.851570 0.000000 2.646090 4.746568 1.402106 3.526678 1.396607 0.000000 1.853077 6.140998 1.326757 4.640962 2.538239 2.285801 0.000000 2.882420 2.453236 3.821744 2.489578 1.501956 2.619831 4.016843 0.000000 2.903269 7.493931 2.485792 5.889433 3.981841 3.697322 1.467115 5.433255 0.000000 4.125720 5.001351 2.497757 4.002922 2.590486 1.507175 3.672145 3.239251 4.977881 0.000000 4.213328 8.557249 2.932004 6.829022 4.971816 4.323579 2.490052 6.470601 1.424934 5.316091 0.000000 3.214520 7.975818 3.766540 6.476779 4.740997 4.802187 2.528645 6.051927 1.421863 6.197947 2.452914 0.000000 3.754235 1.264020 4.732375 1.378929 2.609410 3.569638 4.917338 1.553784 6.276858 3.992415 7.308517 6.831775 0.000000 5.360144 9.856724 4.339767 8.087210 6.313845 5.728389 3.786714 7.802108 2.457320 6.710744 1.408267 2.824932 8.614007 0.000000 4.620608 9.359550 4.942532 7.794733 6.136165 6.098719 3.814280 7.461338 2.457919 7.428915 2.827457 1.409851 8.216334 2.446857 0.000000 5.532887 10.222320 5.178666 8.519727 6.814155 6.492749 4.309892 8.240062 2.843165 7.654988 2.450463 2.449264 9.021221 1.415951 1.414811 0.000000 3.765914 2.728583 4.162819 3.157736 2.148931 2.819172 4.624470 1.105629 6.076493 2.941774 6.976632 6.832966 2.138760 8.348505 8.230976 8.908886 0.000000 2.967982 2.662659 4.489855 3.225766 2.167510 3.446382 4.430871 1.104199 5.745554 4.206466 6.909154 6.149579 2.136098 8.173263 7.545588 8.457560 1.759183 0.000000 4.684821 5.879767 2.809315 5.069319 3.290012 2.154707 4.029482 3.970566 5.209682 1.104939 5.379511 6.482291 4.930483 6.730141 7.639916 7.752811 3.520730 4.805182 0.000000 4.703148 5.484075 2.778408 4.152777 3.318491 2.156432 4.014246 4.020095 5.182229 1.104737 5.329468 6.466995 4.461225 6.678161 7.616398 7.713355 3.824223 5.059271 1.777093 0.000000 4.511806 4.267255 3.431990 3.690094 2.752078 2.177530 4.462651 2.842516 5.855255 1.101631 6.328320 6.978037 3.444496 7.732706 8.273342 8.608885 2.277818 3.833737 1.790992 1.788342 0.000000 4.523553 8.460474 2.577573 6.721940 4.876742 3.955716 2.673517 6.366159 2.170961 4.684451 1.094326 3.436747 7.206479 2.186414 3.921612 3.449725 6.728874 6.939219 4.655243 4.590851 5.754350 0.000000 2.746319 7.417594 4.093392 6.103628 4.484789 4.864980 2.767579 5.622806 2.188026 6.345496 3.450775 1.096837 6.356224 3.921738 2.170886 3.439086 6.494402 5.563939 6.720847 6.720925 6.987017 4.345624 0.000000 6.336854 10.697950 4.992286 8.876126 7.133973 6.393901 4.659424 8.634824 3.447994 7.203006 2.170588 3.920483 9.442536 1.095551 3.440320 2.180290 9.105041 9.073437 7.130600 7.068028 8.269260 2.518780 5.017288 0.000000 5.198353 9.870836 5.903194 8.396618 6.851188 6.974364 4.697772 8.080109 3.447719 8.360607 3.922820 2.172193 8.788449 3.440990 1.095365 2.180162 8.911006 8.047732 8.605143 8.588470 9.150143 5.016950 2.492567 4.347651 0.000000 6.593440 11.288650 6.251945 9.565772 7.907498 7.579374 5.405329 9.327349 3.938640 8.714719 3.442675 3.441619 10.093207 2.183285 2.181428 1.095475 10.001806 9.522815 8.782055 8.740148 9.683776 4.357391 4.341915 2.514248 2.513356 0.000000 3.192500 3.237007 3.607337 1.019920 2.420771 2.876332 3.781130 2.640675 4.981969 3.533910 5.860395 5.646583 2.096266 7.110540 6.937778 7.586851 3.366398 3.460328 4.599668 3.593043 3.505546 5.750488 5.388285 7.879742 7.599538 8.630804 0.000000 4.663584 2.566931 5.354108 1.019459 3.868010 4.478694 5.518002 3.428376 6.684752 4.836340 7.591285 7.214549 2.071871 8.800873 8.480763 9.204936 4.024211 4.078211 5.924614 4.839117 4.470429 7.489540 6.826804 9.570543 9.040779 10.221339 1.767312 0.000000 1.2086174 0.2223918 0.2005761 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= 183 183 183 184 184 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 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 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= 7750 NPrTT= 39152 LenC2= 6840 LenP2D= 22264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.82D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 183 183 183 183 183 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1045.96552579343 -1045.80394587888 0.161579914547 -1046.18963546493 -0.385689586047 -1046.21671229351 -0.027076828581 -1046.32888014573 -0.112167852220 -1046.33893229901 -0.010052153282 -1046.34119755468 -0.002265255666 -1046.34132168750 -0.000124132819 -1046.34133961758 -0.000017930082 -1046.34140046660 -0.000060849018 -1046.34139925490 0.000001211700 -1046.34140089215 -0.000001637254 -1046.34140088263 0.000000009523 -1046.34140090371 -0.000000021086 -1046.34140090472 -0.000000001007 -1046.34140090479 -0.000000000073 -1046.34140090479 0.000000000000 -1046.34140090479 0.000000000004 -1046.34140090 18 1.042926623853e+03 -4.703280100086e+03 1.490275534984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.62378007e-01 -1.17558146e+00 -1.68263023e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.009803127 -0.038545041 -0.019367788 0.047664353 0.046102232 0.016196472 0.011476234 0.016112896 0.004308260 -0.006119739 0.004298652 -0.003907181 -0.003439454 0.004314424 0.000841975 -0.020299162 0.009416099 0.012068386 -0.003807673 -0.000368987 0.001530769 0.016119717 0.003181230 -0.021837198 0.008256626 0.004040111 0.000911720 0.014539688 0.010632432 0.005607464 0.001245900 0.010209473 0.001763043 0.000631832 -0.006427245 -0.001616636 -0.025283673 -0.046460622 -0.007894704 -0.004750710 0.008487319 0.000935865 -0.002496351 -0.010081974 -0.000271404 -0.011831129 -0.002867213 0.000959089 -0.000713251 -0.005852632 0.008025093 -0.001936561 0.001011442 0.005235207 -0.000335725 0.003140484 -0.002284978 -0.002613133 -0.001689919 -0.000177299 -0.001141881 0.000521159 -0.001268829 0.002047105 0.000598060 -0.000446053 0.003606062 -0.002362531 -0.000002586 -0.002673068 0.003091635 0.000020927 -0.001437474 -0.004037237 0.000350508 -0.004215434 -0.000900515 0.000348545 -0.011089013 -0.007356982 -0.006137468 0.008399041 0.001793250 0.006108802 0.047664353 0.012396546 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1046.35883156941 -1046.35894332732 -0.000111757910 -1046.35893841659 0.000004910730 -1046.35894466090 -0.000006244312 -1046.35883155770 0.000113103200 -1046.35883169398 -0.000000136281 -1046.35883166827 0.000000025707 -1046.35883181450 -0.000000146229 -1046.35883183008 -0.000000015577 -1046.35883183074 -0.000000000657 -1046.35883183082 -0.000000000085 -1046.35883183081 0.000000000010 -1046.35883183083 -0.000000000018 -1046.35883183 13 1.042086697879e+03 -4.667989177939e+03 1.472992716077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -88.126804 -18.736373 -14.027518 -14.013215 -10.012643 -9.979011 -9.956219 -9.954058 -9.937170 -9.931413 -9.921624 -9.919263 -9.918945 -9.917388 -9.915891 -9.906371 -7.728274 -5.749766 -5.745723 -5.740119 -0.949911 -0.898139 -0.834401 -0.791683 -0.755197 -0.729806 -0.693113 -0.688007 -0.676633 -0.620597 -0.575081 -0.560420 -0.546763 -0.524192 -0.502216 -0.496090 -0.472586 -0.439792 -0.424984 -0.417666 -0.404980 -0.403004 -0.390347 -0.385542 -0.384566 -0.370874 -0.362535 -0.357325 -0.346992 -0.338479 -0.329280 -0.321540 -0.316812 -0.310045 -0.267796 -0.252793 -0.238051 -0.235621 -0.232864 -0.216679 -0.197015 -0.094383 -0.048950 -0.028371 -0.026325 -0.024433 0.010185 0.033179 0.054088 0.085846 0.095619 0.096973 0.101842 0.120498 0.122470 0.126422 0.132820 0.139586 0.143239 0.155224 0.160717 0.169242 0.176015 0.194831 0.201948 0.208454 0.209430 0.213523 0.231010 0.244412 0.250151 0.259393 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15.953997 15.955458 15.954510 15.955825 15.956061 15.955648 15.954515 15.955574 18.392238 17.454657 17.459847 17.469906 2.491398 1.833279 2.132019 1.502183 1.834506 1.766374 1.692313 1.596616 1.703882 1.621584 1.724967 1.480971 1.688100 1.610008 1.366087 1.412397 1.203005 1.376406 1.463655 1.462076 1.223468 1.165839 1.455632 1.346041 1.219189 1.489899 1.060072 1.358768 2.209160 1.548401 1.094774 1.490723 1.560637 1.481667 1.431537 1.491647 1.190427 1.957372 2.015026 1.875839 1.868918 1.654420 1.376256 1.728686 1.965337 2.054772 1.759527 2.416597 1.369964 1.148601 1.274074 1.414549 1.550445 1.148286 1.152262 1.356866 1.138249 1.305050 1.212198 1.347117 1.311902 1.556167 1.212023 1.595463 1.392846 1.223461 1.417355 1.514973 1.183789 1.423802 1.318269 1.331523 1.327553 1.495139 1.696400 1.671920 1.519585 1.778463 1.514060 1.377538 1.786917 1.822041 1.599895 1.656719 1.759065 1.652173 1.722594 1.701248 1.659825 1.718242 2.072564 1.945160 1.707843 1.847482 2.212163 2.542890 2.398332 2.410033 1.958056 2.074759 1.720040 3.131450 2.495460 2.265669 2.513347 2.154190 2.942349 2.174114 2.203627 2.504301 2.433023 2.784486 2.304661 2.076589 2.064818 2.489226 2.212172 2.438113 2.387076 2.430885 2.539642 2.576678 2.710403 2.671584 2.833308 2.877367 2.785279 2.902794 2.942817 3.008603 3.003054 2.891870 2.966377 2.920964 2.977761 3.048461 2.605351 2.730584 2.661175 2.657086 2.640264 2.899577 2.721501 3.020377 2.751427 2.787708 3.304051 2.709856 2.816924 3.614564 3.427539 5.127782 13.839270 13.885790 13.863141 29.821913 57.409278 57.411105 57.399713 57.410942 57.405636 57.399848 57.404120 57.389080 57.396953 57.393094 57.389988 57.380327 80.074372 80.068500 105.845491 495.345925 1.042086697879D+03 PT3175.400S 2017-12-16T00:59:47.000+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 S O N N C C C C C C C C C C C C H H H H H H H H H H H H 0.248164 -0.226816 -0.033892 -0.600271 -0.271013 0.295115 -0.376931 -0.614264 0.489027 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84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V -88.12680 -18.73637 -14.02752 -14.01322 -10.01264 -9.97901 -9.95622 -9.95406 -9.93717 -9.93141 -9.92162 -9.91926 -9.91895 -9.91739 -9.91589 -9.90637 -7.72827 -5.74977 -5.74572 -5.74012 -0.94991 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 0.74108 1.22728 0.97874 1.00634 1.08587 0.87358 1.79125 1.79914 1.80450 0.21146 0.21023 0.20998 0.61296 0.71432 0.77517 0.33129 0.58179 0.79811 1.13252 0.85920 0.97390 0.85594 1.03736 1.06511 1.27449 0.24236 0.37483 0.44411 1.15973 0.83029 0.88315 0.75408 0.97001 1.04206 0.91955 0.02991 0.15401 0.28527 1.15914 0.83128 0.82847 0.71813 1.01959 1.13865 0.98139 0.24127 0.47796 0.20396 1.17443 0.81391 0.73762 0.62597 0.86755 0.84695 0.85129 0.02909 0.06550 0.29561 1.17442 0.81406 0.76475 0.32315 0.83753 0.89979 0.82093 -0.00189 -0.06712 0.16815 1.17452 0.81381 0.75932 0.66630 0.91359 0.81800 0.80284 -0.03152 0.20489 0.25982 1.17421 0.81415 0.72326 0.69284 0.85389 0.93941 0.90922 0.08564 0.21739 0.17357 1.17434 0.81386 0.75432 0.44356 0.88369 0.91261 0.81373 -0.19842 -0.22607 0.11938 1.17417 0.81430 0.72411 0.71883 0.91988 0.88685 0.93270 0.19286 0.18318 0.22359 1.17439 0.81400 0.75512 0.55804 0.91635 0.91813 0.77233 0.07300 0.18754 0.20933 1.17438 0.81401 0.75170 0.56066 0.92420 0.89908 0.78839 0.09554 0.12296 0.23130 1.17462 0.81416 0.79447 0.24793 0.85229 0.75360 0.84751 0.05852 0.15897 0.09109 1.17441 0.81413 0.75491 0.52957 0.91908 0.90410 0.78239 0.03528 0.07885 0.22840 1.17441 0.81413 0.75537 0.52534 0.91034 0.91355 0.78180 0.00153 0.14356 0.20864 1.17443 0.81416 0.75767 0.52717 0.93457 0.88872 0.77349 0.15115 0.01544 0.20011 0.50438 0.23777 0.50486 0.23010 0.50594 0.24469 0.50654 0.24769 0.51101 0.26162 0.51173 0.21378 0.51503 0.25304 0.51550 0.25322 0.51551 0.25420 0.51536 0.25153 0.48705 0.16334 0.48780 0.17877 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 S O N N C C C C C C C C C C C C H H H H H H H H H H H H 0.246909 -0.259841 -0.028070 -0.599844 -0.307923 0.266214 -0.381581 -0.583588 0.508998 -0.770464 -0.378245 -0.362223 0.206845 -0.221144 -0.228672 -0.236908 0.257850 0.265045 0.249367 0.245769 0.227368 0.274491 0.231927 0.231282 0.230295 0.233110 0.349611 0.333420 0.00000 -1.30736638e+00 2.60468293e-01 6.43921977e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3230 0.6620 1.6367 3.7629 -115.0063 -97.3083 -98.4570 11.8093 5.7066 -0.7320 -11.4158 6.2822 5.1335 11.8093 5.7066 -0.7320 -311.4510 58.2848 68.1619 -32.6144 65.1692 67.5991 12.0909 12.7525 20.9031 -26.8890 -6604.1691 -964.5519 -387.4052 373.5813 263.3271 50.9144 -70.8950 161.0468 -89.1197 -1110.6281 -987.8949 -218.7659 -68.9507 73.3941 -39.7026 0 -1046.3588318 3.821E-9 6.584E-5 -8.4873539,4.670695,3.8166589,8.7798888,4.2427304,-0.544227 C01 [X(C12H12N2O1S1)] -1.3073664 0.2604683 0.643922 @ -0.000132649 0.000131746 0.000091845 0.000143349 -0.000034851 -0.000047589 -0.000058036 0.000179139 0.000015680 0.000071938 -0.000043100 0.000030475 -0.000034411 -0.000104404 0.000035463 0.000083458 -0.000064546 -0.000067646 0.000166256 -0.000265061 -0.000122436 0.000097620 0.000071944 -0.000052454 -0.000054193 0.000079534 0.000043933 0.000038152 0.000058844 0.000032209 0.000046684 -0.000010841 -0.000008229 -0.000048095 -0.000023885 -0.000021903 -0.000214541 0.000061009 0.000099498 -0.000025530 -0.000024037 -0.000004633 0.000031364 -0.000013545 -0.000010922 0.000002591 0.000034354 0.000011997 -0.000026856 -0.000014249 -0.000001754 -0.000025635 -0.000012563 0.000000865 -0.000034930 -0.000016367 0.000021280 0.000010974 -0.000027490 0.000011739 -0.000006846 -0.000000963 -0.000014389 -0.000002478 0.000000873 0.000000608 0.000001680 0.000004759 -0.000000186 0.000003665 0.000004734 0.000000546 -0.000007158 0.000003488 0.000002129 -0.000000336 -0.000000671 -0.000001164 -0.000013340 0.000026095 -0.000030841 -0.000012697 0.000000053 -0.000014120 220.2061999999999 AuxInfo=1/0/N:10,16,14,15,11,12,8,6,9,5,13,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:28SO1N2NC3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s3s5;s1s3;s5;s7;s6;s9;s9;s2s4s8;s11;s12;s14s15;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000236576 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H12N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.2061999999999 0 1 AuxInfo=1/0/N:10,16,14,15,11,12,8,6,9,5,13,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:28SO1N2NC3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s3s5;s1s3;s5;s7;s6;s9;s9;s2s4s8;s11;s12;s14s15;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1471.inp" -scrdir="/scratch/" chk=000236576-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 000236576 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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| 0.000255 0.000072 0.095096 0.024522 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.643104e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1106.5509076235 192 444 192 61 61 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 0 220.2061999999999 AuxInfo=1/0/N:10,16,14,15,11,12,8,6,9,5,13,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:28SO1N2NC3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s3s5;s1s3;s5;s7;s6;s9;s9;s2s4s8;s11;s12;s14s15;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.852280 0.000000 2.665636 5.963068 0.000000 3.766303 2.325746 4.461820 0.000000 1.814735 3.767724 2.366955 2.851569 0.000000 2.646090 4.746569 1.402106 3.526678 1.396608 0.000000 1.853077 6.140997 1.326758 4.640962 2.538239 2.285801 0.000000 2.882420 2.453236 3.821744 2.489578 1.501956 2.619831 4.016842 0.000000 2.903269 7.493932 2.485793 5.889433 3.981841 3.697322 1.467115 5.433255 0.000000 4.125720 5.001351 2.497757 4.002922 2.590486 1.507175 3.672144 3.239250 4.977881 0.000000 4.213328 8.557249 2.932005 6.829022 4.971816 4.323579 2.490053 6.470601 1.424934 5.316091 0.000000 3.214519 7.975817 3.766540 6.476778 4.740997 4.802187 2.528645 6.051926 1.421863 6.197947 2.452914 0.000000 3.754235 1.264020 4.732375 1.378929 2.609410 3.569639 4.917337 1.553784 6.276859 3.992416 7.308517 6.831775 0.000000 5.360144 9.856725 4.339768 8.087211 6.313845 5.728388 3.786715 7.802108 2.457320 6.710744 1.408267 2.824932 8.614007 0.000000 4.620607 9.359549 4.942532 7.794733 6.136164 6.098719 3.814280 7.461338 2.457918 7.428915 2.827456 1.409851 8.216333 2.446858 0.000000 5.532886 10.222319 5.178666 8.519727 6.814154 6.492748 4.309892 8.240062 2.843165 7.654987 2.450462 2.449264 9.021221 1.415951 1.414811 0.000000 3.765915 2.728583 4.162819 3.157736 2.148932 2.819173 4.624470 1.105629 6.076494 2.941774 6.976632 6.832966 2.138760 8.348506 8.230976 8.908886 0.000000 2.967982 2.662659 4.489855 3.225765 2.167510 3.446383 4.430871 1.104200 5.745555 4.206467 6.909155 6.149579 2.136098 8.173264 7.545588 8.457560 1.759184 0.000000 4.684821 5.879767 2.809315 5.069320 3.290013 2.154707 4.029483 3.970565 5.209683 1.104939 5.379511 6.482291 4.930483 6.730141 7.639916 7.752811 3.520730 4.805182 0.000000 4.703149 5.484076 2.778408 4.152778 3.318492 2.156432 4.014246 4.020095 5.182230 1.104738 5.329468 6.466995 4.461226 6.678162 7.616398 7.713355 3.824223 5.059271 1.777093 0.000000 4.511807 4.267255 3.431990 3.690094 2.752078 2.177530 4.462651 2.842516 5.855256 1.101631 6.328320 6.978037 3.444496 7.732707 8.273342 8.608885 2.277818 3.833737 1.790992 1.788342 0.000000 4.523554 8.460475 2.577573 6.721940 4.876742 3.955715 2.673519 6.366159 2.170961 4.684451 1.094327 3.436747 7.206480 2.186414 3.921612 3.449725 6.728874 6.939220 4.655243 4.590851 5.754350 0.000000 2.746319 7.417594 4.093393 6.103628 4.484789 4.864981 2.767579 5.622806 2.188026 6.345496 3.450775 1.096837 6.356224 3.921738 2.170885 3.439086 6.494403 5.563939 6.720847 6.720926 6.987017 4.345624 0.000000 6.336854 10.697950 4.992287 8.876126 7.133973 6.393901 4.659424 8.634823 3.447993 7.203006 2.170588 3.920483 9.442536 1.095551 3.440321 2.180290 9.105041 9.073438 7.130600 7.068028 8.269260 2.518779 5.017288 0.000000 5.198352 9.870836 5.903194 8.396618 6.851188 6.974363 4.697772 8.080109 3.447718 8.360607 3.922819 2.172193 8.788449 3.440990 1.095365 2.180162 8.911006 8.047732 8.605143 8.588470 9.150143 5.016950 2.492567 4.347651 0.000000 6.593440 11.288650 6.251945 9.565772 7.907498 7.579374 5.405330 9.327349 3.938640 8.714719 3.442675 3.441619 10.093207 2.183285 2.181429 1.095475 10.001806 9.522815 8.782055 8.740148 9.683776 4.357391 4.341915 2.514248 2.513357 0.000000 3.192501 3.237007 3.607337 1.019919 2.420771 2.876332 3.781130 2.640675 4.981970 3.533911 5.860395 5.646583 2.096266 7.110541 6.937778 7.586851 3.366399 3.460328 4.599668 3.593043 3.505546 5.750489 5.388285 7.879742 7.599538 8.630804 0.000000 4.663585 2.566931 5.354109 1.019460 3.868010 4.478695 5.518002 3.428376 6.684753 4.836341 7.591286 7.214548 2.071871 8.800874 8.480762 9.204936 4.024212 4.078212 5.924614 4.839117 4.470430 7.489541 6.826805 9.570544 9.040779 10.221340 1.767312 0.000000 C12H12N2OS 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 0 220.2061999999999 AuxInfo=1/0/N:10,16,14,15,11,12,8,6,9,5,13,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:28SO1N2NC3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s3s5;s1s3;s5;s7;s6;s9;s9;s2s4s8;s11;s12;s14s15;s8;s8;s10;s10;s10;s11;s12;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2086172 0.2223918 0.2005761 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= 7750 NPrTT= 39152 LenC2= 6840 LenP2D= 22264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.82D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 183 183 183 183 183 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1045.99169679897 -1045.46474545713 0.526951341837 -1046.00846340219 -0.543717945059 -1046.27683911532 -0.268375713134 -1046.25001105619 0.026828059129 -1046.35092266371 -0.100911607521 -1046.35821755425 -0.007294890539 -1046.35860001974 -0.000382465485 -1046.35867819244 -0.000078172699 -1046.35869736753 -0.000019175094 -1046.35881243937 -0.000115071841 -1046.35881215175 0.000000287625 -1046.35881263040 -0.000000478650 -1046.35881271857 -0.000000088171 -1046.35881276467 -0.000000046099 -1046.35881276555 -0.000000000882 -1046.35881276560 -0.000000000051 -1046.35881276561 -0.000000000010 -1046.35881276559 0.000000000016 -1046.35881277 19 1.042086899869e+03 -4.667989354924e+03 1.472992734666e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 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= 18528 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255524. 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= 18528 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= 9.19D-15 1.15D-09 XBig12= 7.96D+02 2.16D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.19D-15 1.15D-09 XBig12= 1.66D+02 2.21D+00. 84 vectors produced by pass 2 Test12= 9.19D-15 1.15D-09 XBig12= 8.23D-01 1.02D-01. 84 vectors produced by pass 3 Test12= 9.19D-15 1.15D-09 XBig12= 3.77D-04 1.59D-03. 67 vectors produced by pass 4 Test12= 9.19D-15 1.15D-09 XBig12= 8.97D-08 2.87D-05. 13 vectors produced by pass 5 Test12= 9.19D-15 1.15D-09 XBig12= 1.10D-11 3.09D-07. 2 vectors produced by pass 6 Test12= 9.19D-15 1.15D-09 XBig12= 1.50D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 418 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.285 3.326 155.877 -17.043 9.537 90.955 525.308 -8.270 353.888 -55.550 39.476 152.942 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1385.800S 2017-12-16T01:05:51.000+01:00 -88.12681 -18.73637 -14.02752 -14.01322 -10.01265 -9.97902 -9.95621 -9.95405 -9.93716 -9.93141 -9.92161 -9.91925 -9.91894 -9.91738 -9.91588 -9.90637 -7.72828 -5.74977 -5.74573 -5.74013 -0.94991 -0.89814 -0.83440 -0.79168 -0.75520 -0.72981 -0.69311 -0.68800 -0.67663 -0.62060 -0.57508 -0.56042 -0.54676 -0.52419 -0.50222 -0.49609 -0.47258 -0.43979 -0.42498 -0.41766 -0.40498 -0.40300 -0.39035 -0.38554 -0.38457 -0.37088 -0.36253 -0.35733 -0.34699 -0.33848 -0.32927 -0.32154 -0.31681 -0.31004 -0.26780 -0.25280 -0.23805 -0.23563 -0.23287 -0.21668 -0.19702 -0.09438 -0.04895 -0.02838 -0.02634 -0.02443 0.01019 0.03317 0.05410 0.08585 0.09564 0.09699 0.10185 0.12050 0.12248 0.12644 0.13283 0.13959 0.14325 0.15523 0.16072 0.16922 0.17602 0.19483 0.20195 0.20847 0.20944 0.21352 0.23101 0.24443 0.25016 0.25944 0.26162 0.27039 0.28818 0.29236 0.29676 0.31040 0.31493 0.32224 0.32831 0.33805 0.34568 0.35545 0.35573 0.36051 0.37643 0.37812 0.37944 0.38387 0.38862 0.39379 0.40551 0.41117 0.42823 0.42960 0.44003 0.44993 0.46504 0.46763 0.48047 0.49550 0.49958 0.50396 0.52677 0.53118 0.53692 0.55648 0.56722 0.59331 0.60219 0.61598 0.62816 0.63593 0.65091 0.65628 0.68014 0.69965 0.70204 0.73606 0.76642 0.79252 0.80301 0.84188 0.85769 0.86610 0.87586 0.91026 0.92591 0.94301 0.95212 0.96637 0.98457 0.99279 1.01329 1.04191 1.04760 1.08125 1.09548 1.11464 1.12347 1.15473 1.18464 1.19994 1.26473 1.28633 1.30040 1.33241 1.39123 1.46934 1.47771 1.66749 5.08834 5.12602 5.26581 7.47807 22.30165 22.38078 22.45083 22.49992 22.54551 22.59519 22.60352 22.62826 22.67099 22.68540 22.69658 22.76589 31.44166 31.54603 41.54749 191.74850 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 S O N N C C C C C C C C C C C C H H H H H H H H H H H H 0.246837 -0.259818 -0.028180 -0.599703 -0.307989 0.266347 -0.381508 -0.583470 0.509112 -0.770475 -0.378223 -0.362278 0.206670 -0.221172 -0.228687 -0.236894 0.257830 0.265034 0.249364 0.245770 0.227369 0.274462 0.231941 0.231292 0.230285 0.233104 0.349559 0.333418 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 S O N N C C C C C C C C C C C C 0.246837 -0.259818 -0.028180 0.083275 -0.307989 0.266347 -0.381508 -0.060606 0.509112 -0.047972 -0.103760 -0.130337 0.206670 0.010121 0.001598 -0.003790 0.00000 -1.33347199e+00 3.71634796e-01 5.25039732e-01 2.83284756e+02 3.32628529e+00 1.55876967e+02 -1.70428297e+01 9.53716470e+00 9.09550203e+01 -7.2393 -5.4062 -0.0019 0.0014 0.0018 3.3929 26.6308 34.4877 40.8505 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 26.5730 34.4665 40.8106 49.4665 92.9287 108.3532 111.8791 174.6490 222.9293 256.2851 277.1427 299.9956 345.2698 365.2477 399.7544 449.0737 468.8277 492.4243 518.0105 530.6872 568.5343 588.1989 610.6662 634.8944 650.7469 652.6782 659.5373 694.8738 721.1541 777.6226 823.4976 842.4147 852.5965 911.2096 934.4156 966.8321 984.3172 987.6484 1002.9175 1018.4691 1028.4481 1041.4745 1055.4426 1086.5362 1163.7966 1173.4975 1190.3059 1205.2034 1234.6030 1273.3018 1313.4717 1321.5168 1340.0360 1382.2476 1401.8379 1434.8037 1441.1818 1460.5676 1462.2073 1469.5194 1515.0709 1545.2509 1574.1907 1582.9950 1610.0767 1650.2137 2992.5875 3016.2723 3070.8251 3073.1372 3107.9290 3124.0591 3133.2971 3146.6667 3161.4004 3171.9741 3508.1154 3664.4166 6.2712 4.1733 5.1340 6.1279 1.1140 3.8374 4.3883 4.9208 4.5295 3.7791 3.3173 3.6463 5.0566 7.3089 2.8208 4.2809 3.8449 1.8896 3.6696 5.0167 1.2122 4.1878 6.5174 5.3999 6.3303 2.8940 2.2308 1.7755 5.0571 1.8346 4.2201 3.3699 1.2550 5.5834 1.4356 2.0709 1.3773 6.1488 1.3323 2.6347 2.0481 1.4931 1.8712 1.5907 3.0068 1.0580 1.1225 1.3882 2.3381 1.9610 4.2458 1.4349 2.9626 7.5940 1.2716 2.3978 1.1089 1.0790 2.4415 1.1507 5.7603 4.8089 1.3517 6.0509 5.9811 4.9808 1.0373 1.0613 1.0991 1.0981 1.0987 1.0869 1.0874 1.0926 1.0961 1.1001 1.0447 1.1042 0.0026 0.0029 0.0050 0.0088 0.0057 0.0265 0.0324 0.0884 0.1326 0.1462 0.1501 0.1933 0.3552 0.5745 0.2656 0.5087 0.4979 0.2700 0.5802 0.8324 0.2309 0.8537 1.4320 1.2824 1.5794 0.7263 0.5717 0.5051 1.5496 0.6536 1.6862 1.4090 0.5375 2.7314 0.7385 1.1405 0.7862 3.5338 0.7895 1.6102 1.2763 0.9542 1.2281 1.1064 2.3994 0.8584 0.9370 1.1881 2.0998 1.8732 4.3157 1.4764 3.1344 8.5486 1.4723 2.9083 1.3570 1.3562 3.0756 1.4640 7.7904 6.7654 1.9735 8.9337 9.1353 7.9915 5.4731 5.6891 6.1063 6.1101 6.2530 6.2499 6.2897 6.3740 6.4547 6.5217 7.5749 8.7361 3.3599 2.0187 4.8775 0.4092 0.2129 3.7638 2.5661 0.1176 3.3054 2.0707 4.6180 4.6421 13.6406 1.3265 0.0077 4.4462 3.1361 4.1520 11.0340 7.9112 154.2844 3.5204 2.4700 10.1690 4.0246 51.8282 49.6675 49.4367 2.2042 58.4784 7.6645 0.6766 0.1170 32.4385 5.2950 5.4136 0.2571 0.0364 0.6200 11.1424 11.5773 4.2473 2.5082 10.4378 10.7794 0.1035 3.6898 4.6647 14.7079 45.4500 28.6079 2.9603 96.4192 0.0531 21.2424 13.8864 11.7696 10.4838 40.2250 6.2153 11.9717 53.7092 160.9803 0.7007 0.2153 369.2500 22.4018 12.0299 1.8037 11.4943 15.6509 7.5149 1.2731 20.7853 19.5269 21.4186 25.6552 60.2935 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.06 -0.09 -0.03 0.16 0.38 0.02 0.02 -0.08 0.04 0.05 0.06 0.00 -0.02 -0.13 -0.01 0.02 -0.12 0.03 -0.02 -0.06 0.01 -0.03 -0.15 -0.03 -0.03 -0.01 0.00 0.07 -0.16 0.06 0.02 0.01 0.08 -0.09 0.03 -0.08 0.07 0.13 0.00 0.01 0.07 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