Gaussian 09 GINC-KIMIK2068 CBGUSER 000070018 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 219.1406095999999 0 1 AuxInfo=1/0/N:12,13,10,11,9,8,14,2,3,4,7,5,6,1/E:(1,2)(3,4)(8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.1/rA:20SFFFO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;;s1;s1;s1;s1;;s8;s8;s9s10;s9s11;s2s3s4s9;s10;s11;s12;s13;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23447.inp" -scrdir="/scratch/" chk=000070018.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000070018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 19 19 19 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 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 0 1 1 1 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 4 7 7 8 8 9 9 9 10 10 11 11 12 13 5 6 7 8 14 14 14 19 20 10 11 12 13 14 12 15 13 16 17 18 1.4561 1.4563 1.7086 1.7459 1.366 1.3658 1.365 1.0273 1.0274 1.3948 1.3948 1.3948 1.3949 1.4913 1.3948 1.0864 1.3949 1.0864 1.0865 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 1 1 19 1 1 10 12 12 13 8 8 12 8 8 13 9 9 10 9 9 11 2 2 2 3 3 4 1 1 1 1 1 1 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 6 7 8 7 8 8 19 20 20 10 11 11 13 14 14 12 15 15 13 16 16 10 17 17 11 18 18 3 4 9 4 9 9 119.7776 108.8157 108.3968 108.7121 108.5199 100.9878 117.6527 117.6498 113.8628 120.0185 119.9845 119.9971 120.0049 120.0085 119.9867 120.0062 121.2285 118.7642 120.005 121.2565 118.7373 119.9966 121.0739 118.9295 119.9903 120.5319 119.4777 105.1008 105.5382 113.6335 105.5569 113.6018 112.6314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 8 8 5 5 6 6 7 7 1 1 11 11 1 1 10 10 13 13 14 14 12 12 14 14 12 12 12 13 13 13 8 8 15 15 8 8 16 16 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 12 12 12 12 13 13 13 13 19 20 19 20 19 20 10 11 10 11 10 11 12 15 12 15 13 16 13 16 10 17 10 17 11 18 11 18 2 3 4 2 3 4 9 17 9 17 9 18 9 18 -5.0374 137.1571 -137.0555 5.139 108.9036 -108.9019 -155.7409 24.2437 -24.1827 155.8019 90.0028 -90.0126 179.9894 -0.4047 0.0047 179.6107 -179.9798 0.4178 0.0048 -179.5976 0.0141 -179.919 -179.9326 0.1343 -0.0046 179.9194 179.9422 -0.1338 0.0012 120.1018 -119.9479 -179.9456 -59.845 60.1054 -0.0142 179.9203 -179.6298 0.3048 -0.0049 -179.9297 179.6075 -0.3174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 120 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 20 20 20 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= 5050 NPrTT= 25962 LenC2= 4500 LenP2D= 15152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.74D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00767 0.01085 0.01176 0.01460 0.01665 0.01793 0.02149 0.02157 0.02157 0.02158 0.02159 0.02201 0.02313 0.10481 0.10646 0.10828 0.11089 0.11251 0.12932 0.15820 0.15994 0.15998 0.16000 0.16021 0.17205 0.18634 0.21568 0.22005 0.23253 0.24894 0.24990 0.25002 0.25129 0.25530 0.26871 0.28359 0.34578 0.35202 0.35231 0.35238 0.36206 0.40924 0.42343 0.42424 0.43184 0.46254 0.46481 0.46499 0.48444 0.49553 0.51861 0.52323 0.56118 0.93217 RFO step: Lambda=-9.60573749D-07. 1 2 3 0.00118694 0.00000129 0.00000000 0.00002752 0.00002749 0.00002749 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.07633 3.07638 3.46819 3.56835 2.66498 2.68337 2.68499 1.95267 1.95267 2.64924 2.65334 2.66982 2.67709 2.84589 2.66789 2.06788 2.66360 2.06774 2.06594 2.06779 2.16483 1.86372 1.87264 1.86465 1.87250 1.79146 1.89252 1.89283 1.98053 2.05924 2.05898 2.16459 2.11531 2.10280 2.06505 2.05529 2.10470 2.12291 2.05419 2.10522 2.12347 2.08814 2.09643 2.09861 2.08872 2.09963 2.09483 1.86195 1.86052 1.97373 1.84185 1.95933 1.95762 0.09895 2.25676 -2.25013 -0.09233 2.06591 -2.05947 -2.73261 0.38050 -0.37112 2.74199 1.59022 -1.57985 3.12488 0.00866 0.01363 -3.10259 -3.12473 -0.00890 -0.01348 3.10235 -0.01118 3.12759 3.13886 -0.00556 0.01133 -3.12649 -3.13853 0.00684 0.01222 2.12014 -2.09257 -3.12117 -1.01325 1.05722 -0.00098 -3.13975 3.11496 -0.02381 0.00069 3.13852 -3.11485 0.02298 -0.00027 -0.00026 0.00013 0.00048 -0.00003 0.00001 0.00003 0.00003 0.00003 -0.00010 -0.00010 -0.00005 -0.00003 -0.00016 0.00000 -0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00003 0.00004 0.00001 0.00001 0.00003 -0.00006 -0.00006 0.00012 0.00003 -0.00003 0.00000 -0.00006 0.00004 0.00002 -0.00006 0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00004 -0.00003 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00052 -0.00052 0.00008 0.00139 0.00031 0.00029 0.00028 -0.00055 -0.00055 -0.00015 -0.00013 -0.00006 -0.00001 -0.00056 -0.00004 -0.00004 -0.00003 -0.00004 -0.00006 -0.00007 0.00018 -0.00003 -0.00008 0.00000 -0.00009 -0.00002 0.00022 0.00025 0.00232 -0.00018 -0.00016 0.00034 0.00017 -0.00004 -0.00013 -0.00017 -0.00010 0.00026 -0.00018 -0.00010 0.00028 -0.00008 -0.00012 0.00020 -0.00009 -0.00008 0.00017 -0.00023 -0.00025 0.00017 -0.00023 0.00026 0.00021 -0.00160 0.00200 -0.00182 0.00178 -0.00171 0.00189 -0.00013 -0.00001 -0.00002 0.00010 -0.00006 0.00006 0.00038 0.00040 0.00026 0.00028 -0.00036 -0.00037 -0.00024 -0.00025 -0.00012 -0.00006 -0.00018 -0.00012 0.00013 0.00014 0.00019 0.00020 0.00053 0.00055 0.00058 0.00047 0.00049 0.00052 -0.00007 -0.00012 -0.00009 -0.00015 0.00004 0.00003 0.00006 0.00005 -0.00024 -0.00023 0.00070 0.00119 -0.00012 -0.00007 -0.00001 0.00039 0.00038 -0.00011 -0.00012 0.00000 0.00001 -0.00012 0.00005 -0.00004 0.00004 -0.00003 0.00002 0.00001 0.00008 -0.00009 -0.00004 -0.00001 -0.00005 0.00013 0.00037 0.00040 -0.00043 -0.00017 -0.00017 0.00034 0.00003 -0.00009 0.00006 -0.00020 0.00022 -0.00002 -0.00019 0.00021 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00007 0.00006 0.00013 0.00010 -0.00015 0.00015 -0.00010 -0.00010 0.00033 0.00028 0.00030 0.00025 0.00031 0.00026 0.00003 0.00006 0.00006 0.00009 0.00009 0.00012 -0.00051 -0.00023 -0.00052 -0.00025 0.00051 0.00024 0.00053 0.00026 0.00017 -0.00012 -0.00013 -0.00043 -0.00017 0.00013 0.00013 0.00042 0.00218 0.00218 0.00223 0.00189 0.00188 0.00194 0.00016 0.00046 -0.00012 0.00018 -0.00017 -0.00046 0.00010 -0.00020 -0.00076 -0.00074 0.00078 0.00259 0.00019 0.00022 0.00027 -0.00017 -0.00017 -0.00026 -0.00024 -0.00006 0.00001 -0.00068 0.00001 -0.00008 0.00001 -0.00008 -0.00003 -0.00006 0.00026 -0.00012 -0.00012 -0.00001 -0.00014 0.00011 0.00069 0.00074 0.00208 -0.00034 -0.00033 0.00068 0.00020 -0.00012 -0.00008 -0.00037 0.00012 0.00024 -0.00037 0.00010 0.00026 -0.00006 -0.00012 0.00018 -0.00007 -0.00015 0.00023 -0.00010 -0.00014 0.00002 -0.00008 0.00016 0.00011 -0.00122 0.00222 -0.00147 0.00198 -0.00135 0.00209 -0.00010 0.00005 0.00004 0.00019 0.00003 0.00018 -0.00013 0.00017 -0.00027 0.00003 0.00015 -0.00013 0.00029 0.00001 0.00006 -0.00018 -0.00031 -0.00055 -0.00004 0.00027 0.00032 0.00063 0.00272 0.00272 0.00281 0.00236 0.00237 0.00245 0.00009 0.00033 -0.00021 0.00003 -0.00013 -0.00044 0.00015 -0.00015 3.07558 3.07564 3.46897 3.57093 2.66517 2.68359 2.68526 1.95251 1.95250 2.64898 2.65309 2.66976 2.67709 2.84521 2.66790 2.06780 2.66361 2.06766 2.06590 2.06773 2.16509 1.86360 1.87252 1.86464 1.87236 1.79157 1.89320 1.89357 1.98262 2.05889 2.05865 2.16526 2.11551 2.10267 2.06497 2.05492 2.10482 2.12315 2.05382 2.10532 2.12374 2.08808 2.09631 2.09879 2.08865 2.09947 2.09505 1.86186 1.86038 1.97375 1.84177 1.95949 1.95773 0.09773 2.25898 -2.25160 -0.09035 2.06455 -2.05738 -2.73271 0.38056 -0.37108 2.74218 1.59025 -1.57967 3.12475 0.00883 0.01337 -3.10256 -3.12458 -0.00903 -0.01319 3.10236 -0.01112 3.12741 3.13855 -0.00611 0.01130 -3.12622 -3.13820 0.00747 0.01494 2.12287 -2.08976 -3.11881 -1.01088 1.05968 -0.00089 -3.13942 3.11475 -0.02378 0.00056 3.13809 -3.11470 0.02283 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000484 0.000072 0.005020 0.001187 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.119403e-06 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 1 1 1 1 2 3 4 7 7 8 8 9 9 9 10 10 11 11 12 13 5 6 7 8 14 14 14 19 20 10 11 12 13 14 12 15 13 16 17 18 1.6279 1.6279 1.8353 1.8883 1.4102 1.42 1.4208 1.0333 1.0333 1.4019 1.4041 1.4128 1.4167 1.506 1.4118 1.0943 1.4095 1.0942 1.0932 1.0942 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 5 5 5 6 6 7 1 1 19 1 1 10 12 12 13 8 8 12 8 8 13 9 9 10 9 9 11 2 2 2 3 3 4 1 1 1 1 1 1 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 6 7 8 7 8 8 19 20 20 10 11 11 13 14 14 12 15 15 13 16 16 10 17 17 11 18 18 3 4 9 4 9 9 124.0356 106.7833 107.2943 106.8366 107.2866 102.6432 108.4332 108.451 113.4763 117.9855 117.9709 124.0217 121.1983 120.4814 118.3185 117.7592 120.5903 121.634 117.6966 120.6203 121.6661 119.6417 120.1167 120.2414 119.675 120.2998 120.0248 106.6821 106.6002 113.0866 105.5303 112.2611 112.1636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 5 5 6 6 8 8 5 5 6 6 7 7 1 1 11 11 1 1 10 10 13 13 14 14 12 12 14 14 12 12 12 13 13 13 8 8 15 15 8 8 16 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 12 12 12 12 13 13 13 19 20 19 20 19 20 10 11 10 11 10 11 12 15 12 15 13 16 13 16 10 17 10 17 11 18 11 18 2 3 4 2 3 4 9 17 9 17 9 18 9 5.6695 129.3026 -128.923 -5.2899 118.3677 -117.9992 -156.567 21.8013 -21.2638 157.1045 91.1128 -90.5189 179.0424 0.4962 0.7812 -177.7651 -179.0339 -0.5099 -0.7724 177.7517 -0.6406 179.1977 179.8432 -0.3186 0.6493 -179.1347 -179.8243 0.3918 0.7003 121.4753 -119.8956 -178.8297 -58.0547 60.5744 -0.0562 -179.8942 178.474 -1.3641 0.0397 179.8242 -178.468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.1406095999999 AuxInfo=1/0/N:12,13,10,11,9,8,14,2,3,4,7,5,6,1/E:(1,2)(3,4)(8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.1/rA:20SFFFO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;;s1;s1;s1;s1;;s8;s8;s9s10;s9s11;s2s3s4s9;s10;s11;s12;s13;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.692845 0.000000 6.691024 2.168816 0.000000 6.672839 2.174432 2.174540 0.000000 1.456145 7.490185 7.078972 7.233154 0.000000 1.456283 7.060085 7.302630 7.451811 2.519405 0.000000 1.708619 7.211658 7.457356 6.932699 2.577716 2.576170 0.000000 1.745916 4.988314 4.986864 4.969138 2.602549 2.604646 2.665477 0.000000 4.535606 2.392397 2.391799 2.377769 5.182487 5.185501 5.142740 2.789690 0.000000 2.725843 4.131611 4.647511 4.631531 3.852184 2.961262 3.455640 1.394792 2.415842 0.000000 2.725369 4.807937 4.308585 4.291129 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0.03796 -0.01480 -0.07787 -0.07270 -0.01017 0.07413 -0.04356 -0.16730 0.09187 -0.01883 -0.11162 0.24762 0.02198 0.06789 0.01041 0.05259 0.00912 -0.03245 0.00662 -0.12332 -0.02274 0.10104 -0.05962 0.00937 0.10928 0.04158 0.02382 0.19029 0.06385 0.19869 0.55237 -0.52581 -0.70321 -0.57776 0.33689 0.03854 0.26571 0.06312 -0.00082 0.13897 -0.00445 0.00934 -0.35159 0.01248 0.11049 0.02093 0.10573 -0.10021 -0.05278 0.12937 0.14756 -0.00161 0.00321 0.00015 0.02010 -0.01042 0.02448 0.03692 0.00197 -0.00049 -0.00006 0.00228 0.00113 -0.00340 -0.00028 0.00363 0.00643 -0.00750 -0.00001 0.00017 0.00025 0.00690 0.00013 0.00000 0.00000 -0.00002 -0.00033 0.00036 0.00179 0.00011 0.00002 0.00017 -0.00023 0.00027 0.00032 0.00013 0.00182 -0.00058 0.00102 0.00033 -0.00033 0.00011 -0.00041 -0.00507 -0.00530 -0.00174 -0.00785 0.01072 0.00116 -0.01984 0.02620 -0.00439 0.04086 0.01437 -0.01392 -0.03582 0.00321 0.10009 0.00266 -0.02554 -0.00140 0.00494 -0.00084 -0.00123 0.04795 -0.05719 0.00821 -0.00386 0.00813 0.00015 0.00683 0.01067 0.04647 -0.02429 -0.00008 0.06709 0.02982 -0.00352 -0.02059 0.01462 0.03693 0.31023 0.19042 -0.67899 0.04136 0.39628 1.11355 -0.37657 -0.08959 0.08661 1.27522 -0.10611 -0.40085 0.00515 0.29471 0.44587 0.19615 -0.04351 -0.02577 -0.11018 -0.06864 -0.01838 -0.17587 -0.19991 -0.28206 -0.01544 -0.02624 -0.07581 0.18841 -0.01678 0.13261 -0.02097 -0.20754 -0.30296 0.02775 0.22492 -0.09584 -0.30967 0.14870 -0.06977 -0.22398 0.62654 0.61991 0.15507 0.29856 0.18004 0.18236 0.30824 0.11925 0.00208 -0.20265 -1.34111 0.05634 -0.29954 -0.08874 -0.19353 -0.04144 -0.01451 -0.07609 -0.22143 -0.90275 0.77334 0.99266 0.68281 -0.25188 -0.04136 -0.55366 -0.05498 0.20999 -0.08284 0.04165 0.03965 -0.35885 -0.04455 0.07531 -0.04660 0.04394 -0.14391 0.08177 0.34617 -0.00754 -0.01261 -0.01271 -0.00628 -0.08734 0.06446 0.05494 -0.13948 -0.00900 -0.00175 -0.01134 0.01354 0.00103 -0.01474 0.00355 -0.09311 0.04415 -0.00687 -0.00112 -0.00112 0.00027 -0.02793 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74090 1.22758 0.97484 1.00646 1.15590 0.39570 1.80066 1.80110 1.79720 0.20807 0.20669 0.20907 0.76046 0.76895 0.71291 0.47802 0.18918 0.43969 1.13097 0.86127 1.02898 0.90005 1.36125 1.16422 1.41080 0.45793 0.33488 0.49837 1.13098 0.86126 1.02929 0.90379 1.35899 1.34626 1.22779 0.45381 0.45496 0.37551 1.13098 0.86127 1.02912 0.90357 1.37240 1.34453 1.21685 0.46156 0.45461 0.36874 1.13256 0.85903 0.95959 1.01844 1.22017 1.01734 1.16548 0.44843 0.31304 0.41664 1.13256 0.85903 0.95964 1.01834 1.21904 1.01710 1.16668 0.44812 0.31307 0.41726 1.15924 0.83124 0.82101 0.80363 1.20057 0.98261 0.93126 0.57224 0.26879 0.24993 1.17427 0.81387 0.75414 0.52148 0.86548 0.96002 0.83593 -0.10592 0.03153 0.23178 1.17426 0.81402 0.76071 0.38050 0.87973 0.95127 0.81727 -0.09311 -0.20845 0.22512 1.17435 0.81401 0.75510 0.52747 0.93152 0.95048 0.74817 -0.01114 0.11911 0.20283 1.17435 0.81401 0.75536 0.52635 0.92996 0.95106 0.74914 -0.01870 0.13531 0.20264 1.17435 0.81400 0.75389 0.56369 0.93246 0.95129 0.74850 0.05542 0.14897 0.22092 1.17435 0.81400 0.75573 0.53664 0.93171 0.94783 0.75293 0.06093 0.11360 0.21584 1.17469 0.81377 0.82328 0.25847 0.93516 0.70879 0.71498 0.11227 0.11043 0.07992 0.51204 0.20160 0.51191 0.20174 0.51336 0.20691 0.51463 0.21228 0.47964 0.16091 0.47959 0.16085 0.5639 0.0136 3.5443 3.5889 -104.2503 -82.7496 -88.0523 -0.0625 16.5894 0.0087 -12.5662 8.9345 3.6318 -0.0625 16.5894 0.0087 -78.2353 -1.4113 2.9484 -45.0912 -0.1036 67.7548 -15.1573 1.6055 8.8400 -0.0295 -4037.1340 -469.3607 -284.7756 -0.5834 261.8534 4.4737 -0.0340 22.9070 0.0655 -777.1677 -636.0489 -134.5398 -0.2230 33.0715 -4.9372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.1406095999999 AuxInfo=1/0/N:12,13,10,11,9,8,14,2,3,4,7,5,6,1/E:(1,2)(3,4)(8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.1/rA:20SFFFO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;;s1;s1;s1;s1;;s8;s8;s9s10;s9s11;s2s3s4s9;s10;s11;s12;s13;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.851349 0.000000 6.811600 2.270426 0.000000 6.815604 2.269906 2.261751 0.000000 1.627925 7.721232 7.210946 7.409108 0.000000 1.627949 7.236977 7.497399 7.669413 2.875241 0.000000 1.835287 7.487363 7.704126 7.164603 2.782774 2.783749 0.000000 1.888289 5.007517 4.978015 4.973393 2.836097 2.835977 2.907058 0.000000 4.651665 2.433587 2.429925 2.429240 5.361327 5.360563 5.375290 2.763506 0.000000 2.831152 4.188502 4.713457 4.702921 4.081792 3.089068 3.676330 1.401917 2.441741 0.000000 2.832693 4.876987 4.313967 4.325177 3.091949 4.085322 3.671350 1.404085 2.443521 2.477802 0.000000 4.145275 2.776815 3.535673 3.524360 5.210924 4.479770 4.887921 2.408768 1.412807 1.411785 2.846393 0.000000 4.144045 3.732518 2.987346 3.006693 4.479749 5.211315 4.882130 2.407884 1.416653 2.844944 1.409518 2.465045 0.000000 6.157431 1.410247 1.419980 1.420838 6.809841 6.821141 6.815065 4.269300 1.505978 3.826275 3.808815 2.534274 2.509776 0.000000 2.935937 4.845158 5.633551 5.629499 4.400729 2.623019 3.708845 2.173517 3.445199 1.094273 3.458907 2.193427 3.938575 4.724135 0.000000 2.938212 5.866988 5.041194 5.070770 2.629094 4.405844 3.699992 2.175728 3.447447 3.458714 1.094199 3.939955 2.191648 4.699428 4.344987 0.000000 5.008885 2.403048 3.787807 3.773025 6.187118 5.077143 5.684835 3.407995 2.177430 2.177843 3.939550 1.093246 3.452297 2.747947 2.536459 5.033097 0.000000 5.006880 4.095091 2.836032 2.877798 5.076123 6.187807 5.676104 3.407192 2.183669 3.939102 2.174296 3.453864 1.094227 2.710040 5.032694 2.531605 4.351848 0.000000 2.373879 8.223450 8.239041 7.680857 2.697635 3.499106 1.033311 3.564328 6.006171 4.539453 4.036172 5.697966 5.305713 7.427544 4.676358 3.781329 6.565803 5.957330 0.000000 2.374113 7.949973 8.387506 7.828134 3.500682 2.698928 1.033309 3.561621 6.001774 4.037639 4.533201 5.307346 5.689548 7.429488 3.787410 4.668078 5.962303 6.555090 1.728051 0.000000 1.5765069 0.2574768 0.2452859 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= 154 154 154 154 154 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 5050 NPrTT= 25962 LenC2= 4455 LenP2D= 14878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.95D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 154 154 154 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1171.44600245738 -1171.39668517841 0.049317278973 -1171.82353467703 -0.426849498616 -1171.83020817675 -0.006673499723 -1171.96600212105 -0.135793944300 -1171.97205196264 -0.006049841589 -1171.97331591537 -0.001263952733 -1171.97353367149 -0.000217756125 -1171.97354030520 -0.000006633704 -1171.97354088194 -0.000000576740 -1171.97347204822 0.000068833720 -1171.97347228947 -0.000000241248 -1171.97347217255 0.000000116921 -1171.97347234561 -0.000000173062 -1171.97347235331 -0.000000007707 -1171.97347235340 -0.000000000087 -1171.97347235347 -0.000000000072 -1171.97347235349 -0.000000000014 -1171.97347235346 0.000000000027 -1171.97347235 19 1.169456938939e+03 -4.869246226823e+03 1.476604634573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 402653184 MDV= 319602235 LenX= 319602235 LenY= 319576194 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.21851477e-01 5.35887084e-03 1.39444225e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 9 9 9 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.057091776 0.000228020 0.086286102 -0.009623459 0.041155909 0.000789523 -0.011393005 -0.023775336 -0.036902995 -0.011483496 -0.023689418 0.038471602 0.051847463 -0.149618400 -0.061872133 0.051965928 0.149403926 -0.061497663 0.019556923 -0.000165810 0.046122399 -0.050754697 0.001074335 0.000477320 -0.003434871 0.004840756 -0.001074320 0.004849662 0.010283532 0.001206906 0.002942631 -0.011979110 0.001203996 -0.001096893 0.009382312 -0.000256445 -0.002676707 -0.009894037 -0.000173977 0.019472333 0.004340268 -0.000970228 0.005418893 0.003609987 -0.001731767 0.005346918 -0.003649451 -0.001753931 -0.003999464 0.002999358 -0.000039384 -0.002862999 -0.004529752 -0.000043273 -0.003491944 -0.000015511 -0.004091772 -0.003491441 -0.000001578 -0.004149962 0.149618400 0.036658676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1172.04041830842 -1172.04043651112 -0.000018202698 -1172.04042822939 0.000008281722 -1172.04045099797 -0.000022768580 -1172.04045208656 -0.000001088586 -1172.04045210055 -0.000000013991 -1172.04045212124 -0.000000020690 -1172.04045212462 -0.000000003377 -1172.04045212471 -0.000000000093 -1172.04045212473 -0.000000000019 -1172.04045212 10 1.167621264614e+03 -4.790289428138e+03 1.438636406646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 402653184 MDV= 319602235 LenX= 319602235 LenY= 319576194 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.330238 -24.324098 -24.316911 -24.316669 -18.787642 -18.787626 -14.050345 -10.170949 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7 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74105 1.22736 0.97785 1.00504 1.14759 0.58164 1.79825 1.79715 1.79521 0.20926 0.20740 0.21006 0.71300 0.71881 0.67023 0.52555 0.25279 0.46797 1.13102 0.86123 1.03131 0.90971 1.36162 1.14283 1.40679 0.46380 0.35072 0.50103 1.13104 0.86123 1.03144 0.91422 1.37048 1.32572 1.20941 0.46903 0.45755 0.38996 1.13104 0.86123 1.03141 0.91421 1.37239 1.33423 1.19880 0.47050 0.46270 0.38444 1.13288 0.85888 0.98111 1.01484 1.21536 0.87867 1.16470 0.49225 0.32487 0.46679 1.13288 0.85888 0.98112 1.01467 1.21349 0.87816 1.16715 0.49141 0.32442 0.46837 1.15963 0.83079 0.85595 0.86199 1.13816 0.97390 0.87069 0.51726 0.21554 0.29512 1.17448 0.81389 0.75601 0.57225 0.78353 0.95320 0.82462 -0.06679 -0.02805 0.23721 1.17431 0.81407 0.75994 0.39652 0.86567 0.94026 0.81646 -0.11364 -0.19606 0.23189 1.17438 0.81405 0.75609 0.54335 0.92330 0.94537 0.74703 -0.00129 0.10595 0.20730 1.17438 0.81405 0.75646 0.54225 0.92253 0.94547 0.74747 -0.00901 0.12105 0.20710 1.17439 0.81403 0.75483 0.57522 0.92171 0.94431 0.74314 0.05861 0.14124 0.22226 1.17439 0.81403 0.75684 0.55176 0.92200 0.94039 0.74576 0.06166 0.10842 0.21696 1.17488 0.81371 0.81700 0.34475 0.90884 0.68424 0.69137 0.10833 0.10468 0.07850 0.50528 0.20140 0.50535 0.20146 0.50918 0.21163 0.51002 0.21592 0.48463 0.17387 0.48466 0.17400 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S F F F O O N C C C C C C C H H H H H H 0.953803 -0.160055 -0.160068 -0.160962 -0.530348 -0.530552 -0.719039 -0.020359 0.310566 -0.215526 -0.221765 -0.349757 -0.292206 0.273677 0.293313 0.293192 0.279191 0.274053 0.341499 0.341341 0.00000 3.07467460e-01 4.38801426e-02 1.16748679e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7815 0.1115 2.9675 3.0707 -102.1531 -83.5737 -90.7417 -0.4450 15.7146 -0.0349 -9.9969 8.5825 1.4144 -0.4450 15.7146 -0.0349 -49.5190 -0.9508 -6.6365 -47.6682 0.5848 70.3136 -18.7654 1.8210 7.1228 -0.1753 -4122.2119 -517.8651 -325.7708 -8.3268 275.2164 1.4655 -0.1342 -23.1496 0.1431 -828.5919 -680.5229 -147.7588 -0.6912 23.2908 -5.9646 0 -1172.0404521 8.585E-9 1.493E-4 -7.4324853,6.3808872,1.051598,-0.3308681,11.6833978,-0.0259466 C01 [X(C7H6F3N1O2S1)] 0.3074675 0.0438801 1.1674868 @ 0.000621784 -0.000005120 -0.000331914 0.000012319 -0.000020884 -0.000007097 -0.000010463 -0.000004299 0.000006808 -0.000011175 0.000009951 0.000035052 -0.000099193 0.000223331 0.000109196 -0.000095097 -0.000224431 0.000097615 0.000110166 -0.000010399 0.000085111 -0.000758186 0.000006705 -0.000036941 -0.000093686 0.000003510 -0.000018368 0.000159352 0.000002558 0.000014460 0.000152448 -0.000003086 0.000015285 -0.000040159 -0.000032506 0.000034664 -0.000013683 0.000009988 -0.000004921 0.000167714 0.000031817 -0.000007891 -0.000021416 -0.000025079 0.000003401 -0.000022096 0.000025073 0.000006530 -0.000000108 -0.000012721 -0.000009991 -0.000009067 0.000027379 -0.000010854 -0.000020988 -0.000053025 0.000007486 -0.000028464 0.000051239 0.000012370 219.1406095999999 AuxInfo=1/0/N:12,13,10,11,9,8,14,2,3,4,7,5,6,1/E:(1,2)(3,4)(8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.1/rA:20SFFFO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;;s1;s1;s1;s1;;s8;s8;s9s10;s9s11;s2s3s4s9;s10;s11;s12;s13;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000070018 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H6F3NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.1406095999999 0 1 AuxInfo=1/0/N:12,13,10,11,9,8,14,2,3,4,7,5,6,1/E:(1,2)(3,4)(8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.1/rA:20SFFFO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;;s1;s1;s1;s1;;s8;s8;s9s10;s9s11;s2s3s4s9;s10;s11;s12;s13;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23973.inp" -scrdir="/scratch/" chk=000070018-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 000070018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 19 19 19 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 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 0 1 1 1 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000753 0.000149 0.070115 0.018816 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.393121e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1011.9913108870 160 372 160 57 57 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.1406095999999 AuxInfo=1/0/N:12,13,10,11,9,8,14,2,3,4,7,5,6,1/E:(1,2)(3,4)(8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.1/rA:20SFFFO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;;s1;s1;s1;s1;;s8;s8;s9s10;s9s11;s2s3s4s9;s10;s11;s12;s13;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.851349 0.000000 6.811600 2.270426 0.000000 6.815604 2.269906 2.261752 0.000000 1.627925 7.721231 7.210946 7.409108 0.000000 1.627950 7.236977 7.497399 7.669413 2.875242 0.000000 1.835287 7.487363 7.704126 7.164603 2.782775 2.783750 0.000000 1.888289 5.007517 4.978015 4.973393 2.836097 2.835977 2.907058 0.000000 4.651665 2.433587 2.429925 2.429239 5.361327 5.360563 5.375290 2.763506 0.000000 2.831152 4.188502 4.713457 4.702921 4.081792 3.089068 3.676330 1.401917 2.441741 0.000000 2.832693 4.876986 4.313967 4.325177 3.091948 4.085322 3.671350 1.404084 2.443521 2.477801 0.000000 4.145276 2.776814 3.535673 3.524359 5.210925 4.479771 4.887922 2.408769 1.412807 1.411785 2.846394 0.000000 4.144045 3.732518 2.987346 3.006692 4.479749 5.211315 4.882130 2.407884 1.416653 2.844943 1.409518 2.465046 0.000000 6.157432 1.410246 1.419981 1.420838 6.809841 6.821141 6.815065 4.269300 1.505979 3.826276 3.808815 2.534273 2.509777 0.000000 2.935937 4.845157 5.633550 5.629498 4.400729 2.623020 3.708845 2.173518 3.445199 1.094273 3.458906 2.193426 3.938574 4.724135 0.000000 2.938212 5.866988 5.041194 5.070770 2.629093 4.405843 3.699992 2.175727 3.447447 3.458713 1.094199 3.939955 2.191648 4.699429 4.344987 0.000000 5.008885 2.403048 3.787807 3.773024 6.187118 5.077143 5.684835 3.407995 2.177429 2.177843 3.939550 1.093245 3.452296 2.747946 2.536459 5.033096 0.000000 5.006880 4.095090 2.836032 2.877798 5.076123 6.187807 5.676104 3.407192 2.183669 3.939102 2.174296 3.453864 1.094227 2.710040 5.032693 2.531605 4.351848 0.000000 2.373878 8.223449 8.239040 7.680856 2.697635 3.499106 1.033310 3.564327 6.006171 4.539452 4.036171 5.697966 5.305712 7.427544 4.676358 3.781328 6.565802 5.957329 0.000000 2.374112 7.949972 8.387506 7.828133 3.500682 2.698928 1.033308 3.561620 6.001774 4.037639 4.533200 5.307345 5.689547 7.429487 3.787410 4.668077 5.962302 6.555089 1.728050 0.000000 C7H6F3NO2S 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 0 219.1406095999999 AuxInfo=1/0/N:12,13,10,11,9,8,14,2,3,4,7,5,6,1/E:(1,2)(3,4)(8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.1,13.1/rA:20SFFFO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;;s1;s1;s1;s1;;s8;s8;s9s10;s9s11;s2s3s4s9;s10;s11;s12;s13;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 1.5765068 0.2574768 0.2452859 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= 5050 NPrTT= 25962 LenC2= 4455 LenP2D= 14878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.95D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 154 154 154 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1171.45793797167 -1171.02792652252 0.430011449146 -1171.49579542011 -0.467868897586 -1171.51148777731 -0.015692357199 -1172.01091521957 -0.499427442268 -1172.03224966498 -0.021334445406 -1172.03986814010 -0.007618475123 -1172.04011986159 -0.000251721486 -1172.04040320804 -0.000283346450 -1172.04044656238 -0.000043354346 -1172.04044766714 -0.000001104753 -1172.04046088440 -0.000013217260 -1172.04046098179 -0.000000097391 -1172.04046093346 0.000000048326 -1172.04046115346 -0.000000219999 -1172.04046117931 -0.000000025848 -1172.04046117976 -0.000000000447 -1172.04046118000 -0.000000000247 -1172.04046118006 -0.000000000057 -1172.04046118006 0.000000000003 -1172.04046118 20 1.167621231521e+03 -4.790289374729e+03 1.438636371141e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137770. IVT= 97570 IEndB= 97570 NGot= 402653184 MDV= 319601975 LenX= 319601975 LenY= 319575934 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= 12880 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85046405. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 9.32D-15 1.59D-09 XBig12= 2.92D+02 8.69D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.32D-15 1.59D-09 XBig12= 1.93D+02 3.73D+00. 60 vectors produced by pass 2 Test12= 9.32D-15 1.59D-09 XBig12= 6.36D-01 1.27D-01. 60 vectors produced by pass 3 Test12= 9.32D-15 1.59D-09 XBig12= 6.27D-04 3.68D-03. 55 vectors produced by pass 4 Test12= 9.32D-15 1.59D-09 XBig12= 3.06D-07 9.28D-05. 12 vectors produced by pass 5 Test12= 9.32D-15 1.59D-09 XBig12= 3.11D-11 7.55D-07. 3 vectors produced by pass 6 Test12= 9.32D-15 1.59D-09 XBig12= 4.90D-15 7.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 310 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.973 0.506 114.303 2.820 0.030 72.546 252.703 1.842 299.657 -7.381 0.335 146.567 (Enter /mnt/data/applications/G09/g09/l716.exe) PT692.700S 2017-06-10T15:26:12.000+02:00 -88.33024 -24.32410 -24.31691 -24.31667 -18.78764 -18.78763 -14.05035 -10.17095 -9.99043 -9.97876 -9.96520 -9.96471 -9.96469 -9.96438 -7.92103 -5.94064 -5.93964 -5.93805 -1.20475 -1.13090 -1.12335 -1.00174 -0.90573 -0.84446 -0.83833 -0.76822 -0.73547 -0.68821 -0.63710 -0.61075 -0.58245 -0.54161 -0.53220 -0.53066 -0.50451 -0.49754 -0.46960 -0.46388 -0.44834 -0.43196 -0.41192 -0.41096 -0.40593 -0.40230 -0.38952 -0.37452 -0.36876 -0.36138 -0.35859 -0.35722 -0.29292 -0.29222 -0.28193 -0.27260 -0.26402 -0.26200 -0.25196 -0.11682 -0.10375 -0.09060 -0.04736 -0.02802 -0.00964 0.01681 0.02334 0.02819 0.04088 0.07154 0.08754 0.10764 0.11735 0.12025 0.14199 0.15225 0.17228 0.17954 0.22486 0.22821 0.25853 0.26597 0.26745 0.28582 0.29453 0.30446 0.31131 0.34304 0.34558 0.35106 0.36009 0.36678 0.37570 0.38313 0.39381 0.39824 0.41634 0.42250 0.45092 0.45813 0.48764 0.51188 0.53704 0.55777 0.57338 0.58410 0.58973 0.61466 0.64582 0.67687 0.67844 0.69349 0.74323 0.74909 0.76344 0.76705 0.78917 0.79645 0.81434 0.85498 0.86559 0.88180 0.91427 0.91965 0.92351 0.93916 0.94640 0.97621 1.00036 1.02161 1.03848 1.06821 1.09071 1.11318 1.13560 1.17008 1.21856 1.33442 1.38107 1.40488 1.50441 1.74774 1.84625 2.17459 5.01440 5.03287 5.07568 7.33365 22.18695 22.37458 22.48970 22.52385 22.58611 22.66506 22.72780 31.35989 41.40972 41.41845 52.88033 52.92002 53.04615 191.57287 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 S F F F O O N C C C C C C C H H H H H H 0.953807 -0.160053 -0.160068 -0.160964 -0.530345 -0.530546 -0.719028 -0.020363 0.310562 -0.215531 -0.221781 -0.349753 -0.292224 0.273680 0.293319 0.293198 0.279191 0.274055 0.341500 0.341343 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 S F F F O O N C C C C C C C 0.953807 -0.160053 -0.160068 -0.160964 -0.530345 -0.530546 -0.036184 -0.020363 0.310562 0.077788 0.071417 -0.070562 -0.018169 0.273680 0.00000 3.33514515e-01 4.21833420e-02 1.16037432e+00 1.51973267e+02 5.06307255e-01 1.14303435e+02 2.82014644e+00 2.98186966e-02 7.25463672e+01 -19.5777 -8.2384 -0.0027 -0.0016 -0.0015 1.4277 5.7309 31.6565 58.0997 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 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 -19.4315 31.6246 58.0971 106.6371 116.1633 136.6214 184.0551 194.9584 226.7061 270.3291 304.2799 332.2076 352.1955 373.0034 379.1962 403.5720 445.0504 462.6402 488.4245 517.3740 570.4272 616.2394 623.7825 720.1754 736.9873 794.4862 805.9138 846.8918 857.6293 909.6160 971.5492 983.0291 985.2260 997.8604 1014.9543 1029.8513 1054.7812 1072.9477 1127.1204 1187.6385 1277.4261 1296.5174 1390.3795 1395.5777 1474.2688 1535.9241 1599.6867 1603.2288 3158.0368 3161.3002 3174.9271 3182.6940 3371.8805 3538.9095 9.2354 4.3462 8.1438 9.2338 1.5235 7.0908 10.9540 10.6189 9.0190 2.3455 10.3625 9.0062 9.7950 7.6149 6.7196 2.9155 8.0115 5.9720 4.5518 10.9952 3.6106 7.1048 11.7750 6.6526 3.9884 1.9278 6.1789 1.3663 1.3903 3.9781 1.4363 6.9098 1.7505 4.0086 5.5025 7.0910 2.2569 1.5308 1.3985 1.1262 4.8074 1.2560 6.0971 3.7169 2.3933 1.0849 7.1384 6.5821 1.0890 1.0900 1.0977 1.0968 1.0415 1.1005 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