Gaussian 09 GINC-KIMIK2025 CBGUSER 000093448 EM64L-G09RevD.01 30-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 180.14079999999996 0 1 AuxInfo=1/0/N:11,8,12,7,10,9,6,5,3,4,2,1/CRV:5.3,6.3,7.2,10.1/rA:24SOOO1NN2CCC3C3CCHHHHHHHHHHHH/rB:;;;;s2;s3s5;s5;s2s4s5;s1s6;s10;s1;s7;s7;s8;s8;s8;s11;s11;s11;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8466.inp" -scrdir="/scratch/" chk=000093448.chk nprocshared=4 mem=7GB #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 000093448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 (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 1 1 2 2 3 3 4 5 5 5 6 7 7 8 8 8 10 11 11 11 12 12 12 10 12 6 9 7 21 9 7 8 9 10 13 14 15 16 17 11 18 19 20 22 23 24 1.7611 1.8059 1.4002 1.3719 1.4189 0.9721 1.2302 1.4602 1.4562 1.4 1.2957 1.0934 1.0941 1.0929 1.0938 1.0938 1.508 1.0942 1.0943 1.0933 1.0933 1.0933 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 7 7 7 8 2 3 3 3 5 5 13 5 5 5 15 15 16 2 2 4 1 1 6 10 10 10 18 18 19 1 1 1 22 22 23 1 2 3 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 9 21 8 9 9 10 5 13 14 13 14 14 15 16 17 16 17 17 4 5 5 6 11 11 18 19 20 19 20 20 22 23 24 23 24 24 101.8082 109.1469 106.8077 116.6368 122.9725 120.2614 110.896 109.3197 108.5929 109.3437 111.2164 109.8184 108.5168 111.6404 108.8273 108.7712 108.942 108.9996 109.6409 123.5862 112.2062 124.2058 120.6365 114.7396 124.6239 109.3382 109.3483 112.4052 108.9077 108.3983 108.3786 110.6141 110.4485 109.2827 109.4265 108.4373 108.5804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 10 9 6 6 21 21 21 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 2 2 1 1 1 6 6 6 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 12 12 12 6 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 11 11 11 11 11 11 6 11 22 23 24 10 4 5 5 13 14 3 13 14 3 13 14 15 16 17 15 16 17 2 4 2 4 1 11 18 19 20 18 19 20 -30.0845 150.0007 65.243 -56.0557 -175.4437 179.9953 0.4753 -179.9994 51.7311 -69.7716 171.9854 85.886 -154.2112 -34.0771 -89.9831 29.9198 150.0538 -179.8605 59.8586 -59.5449 -3.8726 -124.1536 116.443 -3.7998 175.7221 -179.5245 -0.0026 -179.9641 -0.0581 120.0503 -120.7925 -0.3801 -59.8606 59.2966 179.709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 144 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 24 24 24 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= 25040 LenC2= 4591 LenP2D= 15172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.52D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00257 0.00277 0.00354 0.00488 0.00822 0.01181 0.01355 0.01515 0.01916 0.02245 0.04454 0.06315 0.06534 0.07204 0.07320 0.07470 0.07619 0.07783 0.09948 0.10371 0.11960 0.13354 0.14057 0.15591 0.15733 0.15995 0.16005 0.16029 0.16060 0.16129 0.16314 0.16420 0.20070 0.22611 0.24084 0.24558 0.24631 0.25063 0.25110 0.25285 0.27833 0.29281 0.30638 0.32053 0.33887 0.34089 0.34323 0.34351 0.34373 0.34395 0.34405 0.34435 0.34452 0.34482 0.34579 0.34979 0.37119 0.39532 0.40493 0.45127 0.46700 0.52316 0.53137 0.71724 0.89280 RFO step: Lambda=-1.67787364D-08. 1 2 3 0.00118419 0.00000126 0.00000000 0.00000117 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.44018 3.56097 2.82283 2.73673 2.76372 1.87614 2.35168 2.77739 2.78977 2.62311 2.48460 2.08816 2.07921 2.07938 2.08819 2.08871 2.85316 2.08710 2.08961 2.08179 2.07656 2.07659 2.07975 1.76958 1.93408 1.87282 2.07606 2.12321 2.07032 1.89862 1.98980 1.93480 1.82760 1.89811 1.88648 1.92537 1.89727 1.92853 1.92548 1.89855 1.90783 1.90587 2.18288 1.87731 2.22220 2.03593 2.00779 2.23942 1.92547 1.92008 1.94410 1.87936 1.90109 1.89222 1.91308 1.91152 1.84055 1.91372 1.94114 1.94244 -0.02049 3.11203 1.08407 -1.01616 -3.10800 -3.01176 0.28021 -2.90172 1.17199 -0.97675 -3.05297 1.64181 -2.47281 -0.38233 -1.32083 0.84773 2.93822 -3.04999 1.15100 -0.95824 -0.08188 -2.16408 2.00986 0.07263 -3.11049 -2.89058 0.20949 -3.13061 0.02146 2.21183 -2.00043 0.09830 -0.94010 1.13083 -3.05363 -0.00001 -0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00009 -0.00007 -0.00005 0.00022 -0.00011 -0.00002 -0.00004 0.00007 -0.00008 -0.00007 -0.00003 0.00004 0.00001 0.00002 0.00002 0.00000 0.00010 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00002 0.00005 0.00008 0.00002 0.00003 0.00007 0.00002 0.00001 -0.00002 -0.00012 0.00004 0.00009 0.00002 -0.00008 -0.00008 0.00001 0.00003 -0.00012 0.00009 0.00009 -0.00002 -0.00007 0.00005 -0.00008 -0.00002 0.00005 -0.00004 0.00004 0.00010 0.00001 0.00005 0.00003 -0.00010 -0.00009 0.00000 -0.00006 0.00047 0.00036 0.00043 0.00014 -0.00096 -0.00102 0.00013 0.00003 0.00013 0.00107 0.00119 0.00104 0.00006 0.00018 0.00003 0.00028 0.00030 0.00022 0.00126 0.00128 0.00120 0.00022 0.00016 -0.00078 -0.00084 -0.00005 0.00002 -0.00112 -0.00108 -0.00109 -0.00119 -0.00115 -0.00117 -0.00002 -0.00011 -0.00008 -0.00004 -0.00001 0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00005 0.00003 0.00003 0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00002 -0.00002 -0.00007 0.00009 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00005 -0.00001 0.00007 -0.00003 0.00002 0.00003 0.00001 0.00003 -0.00003 -0.00002 -0.00002 0.00020 0.00037 0.00008 0.00009 0.00009 0.00080 0.00055 0.00055 -0.00009 -0.00005 -0.00009 -0.00021 -0.00024 -0.00022 -0.00070 -0.00073 -0.00071 0.00021 0.00021 0.00022 0.00069 0.00069 0.00070 0.00014 0.00013 -0.00035 -0.00036 0.00014 -0.00005 -0.00135 -0.00129 -0.00130 -0.00116 -0.00110 -0.00111 -0.00011 -0.00018 -0.00013 0.00018 -0.00013 -0.00002 -0.00001 0.00007 -0.00012 -0.00008 -0.00002 0.00003 0.00002 0.00002 0.00004 0.00000 0.00010 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00007 0.00004 0.00009 0.00010 0.00004 -0.00001 0.00008 0.00005 -0.00001 -0.00002 -0.00010 0.00002 0.00013 0.00000 -0.00009 -0.00005 -0.00001 -0.00004 -0.00003 0.00007 0.00010 -0.00001 -0.00009 0.00005 -0.00013 -0.00002 0.00012 -0.00007 0.00006 0.00014 0.00002 0.00008 -0.00001 -0.00012 -0.00010 0.00021 0.00031 0.00055 0.00046 0.00052 0.00094 -0.00041 -0.00047 0.00003 -0.00001 0.00004 0.00086 0.00096 0.00082 -0.00064 -0.00054 -0.00068 0.00049 0.00051 0.00044 0.00195 0.00197 0.00190 0.00036 0.00029 -0.00113 -0.00120 0.00009 -0.00003 -0.00247 -0.00237 -0.00239 -0.00235 -0.00225 -0.00227 3.44007 3.56079 2.82271 2.73691 2.76360 1.87612 2.35167 2.77746 2.78966 2.62304 2.48458 2.08819 2.07922 2.07940 2.08823 2.08871 2.85326 2.08712 2.08959 2.08180 2.07657 2.07661 2.07977 1.76960 1.93407 1.87289 2.07610 2.12330 2.07041 1.89866 1.98980 1.93488 1.82765 1.89810 1.88647 1.92527 1.89729 1.92866 1.92548 1.89846 1.90778 1.90586 2.18285 1.87727 2.22226 2.03603 2.00779 2.23933 1.92552 1.91995 1.94408 1.87948 1.90102 1.89228 1.91322 1.91154 1.84062 1.91371 1.94102 1.94234 -0.02028 3.11234 1.08462 -1.01571 -3.10748 -3.01082 0.27981 -2.90219 1.17203 -0.97676 -3.05293 1.64267 -2.47186 -0.38151 -1.32147 0.84719 2.93754 -3.04949 1.15151 -0.95780 -0.07993 -2.16212 2.01176 0.07299 -3.11020 -2.89171 0.20829 -3.13052 0.02143 2.20937 -2.00279 0.09591 -0.94244 1.12858 -3.05590 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.005685 0.001184 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.626780e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 5 5 5 6 7 7 8 8 8 10 11 11 11 12 12 12 10 12 6 9 7 21 9 7 8 9 10 13 14 15 16 17 11 18 19 20 22 23 24 1.8205 1.8844 1.4938 1.4482 1.4625 0.9928 1.2445 1.4697 1.4763 1.3881 1.3148 1.105 1.1003 1.1004 1.105 1.1053 1.5098 1.1044 1.1058 1.1016 1.0989 1.0989 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 6 7 7 7 8 2 3 3 3 5 5 13 5 5 5 15 15 16 2 2 4 1 1 6 10 10 10 18 18 19 1 1 1 22 22 23 1 2 3 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 9 21 8 9 9 10 5 13 14 13 14 14 15 16 17 16 17 17 4 5 5 6 11 11 18 19 20 19 20 20 22 23 24 23 24 24 101.3897 110.8147 107.3047 118.9492 121.651 118.6204 108.783 114.0074 110.8557 104.714 108.7536 108.0876 110.3156 108.7055 110.4964 110.3219 108.7787 109.3107 109.1981 125.07 107.5617 127.3225 116.6504 115.038 128.3092 110.3211 110.0127 111.389 107.6794 108.9245 108.4163 109.6116 109.5219 105.4557 109.648 111.219 111.2936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 10 10 10 9 6 6 21 21 21 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 2 2 1 1 1 6 6 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 12 12 12 6 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 11 11 11 11 11 6 11 22 23 24 10 4 5 5 13 14 3 13 14 3 13 14 15 16 17 15 16 17 2 4 2 4 1 11 18 19 20 18 19 -1.1738 178.3063 62.1127 -58.2219 -178.0753 -172.5613 16.0551 -166.2566 67.1501 -55.9636 -174.9222 94.0687 -141.6817 -21.9057 -75.678 48.5716 168.3476 -174.7513 65.9473 -54.9033 -4.6913 -123.9927 115.1567 4.1612 -178.2179 -165.6181 12.0028 -179.3706 1.2298 126.7287 -114.6159 5.6324 -53.8636 64.7918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.14079999999996 AuxInfo=1/0/N:11,8,12,7,10,9,6,5,3,4,2,1/CRV:5.3,6.3,7.2,10.1/rA:24SOOO1NN2CCC3C3CCHHHHHHHHHHHH/rB:;;;;s2;s3s5;s5;s2s4s5;s1s6;s10;s1;s7;s7;s8;s8;s8;s11;s11;s11;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.901502 0.000000 6.878824 3.310587 0.000000 5.022524 2.294032 4.289449 0.000000 6.160268 2.300810 2.348715 2.325833 0.000000 2.665772 1.400171 4.610775 2.529278 3.525487 0.000000 6.530762 2.714772 1.418948 3.653955 1.460175 4.112201 0.000000 7.401219 3.664028 3.147467 2.835588 1.456224 4.735460 2.481797 0.000000 4.924617 1.371893 3.227354 1.230164 1.399962 2.258901 2.513374 2.476940 0.000000 1.761141 2.221179 5.171873 3.821738 4.519830 1.295748 4.780321 5.845960 3.410189 0.000000 2.756588 2.652851 4.850620 4.782191 4.773412 2.484693 4.562106 6.214114 4.023335 1.508048 0.000000 1.805892 4.313721 7.221117 4.653415 6.299064 2.957489 6.979427 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2.479602 4.177911 7.097331 4.394943 5.934837 2.781470 6.556383 7.002038 4.670610 3.058518 4.505401 1.098866 6.031149 7.524321 6.721618 7.516418 7.813586 4.925515 5.194754 4.854043 6.431403 0.000000 2.478383 4.133503 6.959434 4.111822 5.936075 2.738822 6.690340 6.897660 4.560766 3.021359 4.458602 1.098884 6.413923 7.723318 6.496842 7.627435 7.540809 5.169758 4.805709 4.850468 6.196407 1.796410 0.000000 2.422284 5.444116 8.292948 5.722595 7.390517 3.951926 7.985009 8.454789 6.062658 3.811990 5.126174 1.100554 7.510461 9.015941 8.116390 9.086938 9.161425 5.822204 5.719828 5.178696 7.500071 1.814977 1.815801 0.000000 1.5146950 0.3853441 0.3151740 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= 147 147 147 147 147 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 25040 LenC2= 4587 LenP2D= 15102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.01D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 147 147 147 147 147 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -967.912715522501 -967.772833140018 0.139882382483 -968.106766186766 -0.333933046748 -968.143718848558 -0.036952661792 -968.202625238553 -0.058906389995 -968.215378546070 -0.012753307517 -968.216662726763 -0.001284180693 -968.216806019026 -0.000143292263 -968.216815248793 -0.000009229767 -968.216945615547 -0.000130366755 -968.216944329634 0.000001285914 -968.216945989135 -0.000001659502 -968.216945962094 0.000000027042 -968.216946011052 -0.000000048958 -968.216946012632 -0.000000001580 -968.216946012703 -0.000000000072 -968.216946012700 0.000000000003 -968.216946012717 -0.000000000016 -968.216946013 18 9.655244803893e+02 -3.942390837855e+03 1.177960378212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.33923000e-02 -6.79016014e-01 -1.47708760e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.025381688 -0.015601025 0.007959263 -0.016416560 -0.043407948 0.001368832 -0.024959278 -0.018560773 -0.018511469 0.000952060 0.029957740 -0.002276501 0.017841693 -0.005747170 0.014200826 0.037454418 0.026903033 -0.003592316 0.012560262 0.007592759 0.012316210 -0.001645038 0.002554132 -0.002021905 -0.042599900 0.016633377 0.000856647 -0.008847211 -0.025828674 0.002137726 0.003614055 0.001196412 0.005550720 -0.001703351 0.025679037 -0.009399721 0.007377842 0.001389471 0.008947493 -0.006492830 -0.000786096 -0.002952871 0.004889557 0.002741485 -0.000237301 -0.006516392 0.001125222 0.005232029 -0.006917342 0.000568213 -0.005373065 -0.006250024 -0.003688392 0.003971527 -0.005005467 -0.003036423 -0.003870485 0.005186788 -0.001365792 -0.000406085 0.012501942 0.000622278 -0.011910864 -0.003415689 0.003330791 0.000407507 -0.003422147 -0.000583121 -0.003636132 0.006430925 -0.001688538 0.001239934 0.043407948 0.013405017 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -968.241319767043 -968.241350280812 -0.000030513769 -968.241350090748 0.000000190064 -968.241443301360 -0.000093210612 -968.241442654041 0.000000647320 -968.241443553703 -0.000000899662 -968.241443563431 -0.000000009728 -968.241443574563 -0.000000011132 -968.241443574938 -0.000000000375 -968.241443575059 -0.000000000121 -968.241443575031 0.000000000028 -968.241443575 11 9.646321244897e+02 -3.919891568375e+03 1.167372800401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 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 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 -88.110684 -18.830225 -18.767036 -18.751053 -14.056712 -14.044938 -10.046815 -9.988213 -9.982238 -9.933041 -9.926113 -9.923041 -7.711818 -5.735187 -5.729713 -5.721280 -1.019379 -0.949962 -0.942712 -0.867045 -0.828154 -0.725798 -0.685976 -0.660011 -0.642510 -0.607378 -0.530237 -0.497740 -0.472946 -0.464305 -0.443151 -0.425847 -0.415510 -0.413149 -0.401196 -0.385555 -0.383547 -0.379873 -0.374851 -0.366069 -0.353182 -0.341515 -0.322667 -0.306409 -0.301293 -0.266344 -0.249372 -0.239115 -0.232685 -0.220067 -0.205859 -0.052913 -0.036761 -0.015858 -0.001462 0.031307 0.059216 0.075108 0.087344 0.104555 0.111596 0.114442 0.119774 0.127767 0.136876 0.151234 0.157948 0.160739 0.164073 0.172440 0.180298 0.191520 0.196905 0.219134 0.228641 0.242044 0.247986 0.250194 0.257370 0.277473 0.288897 0.298523 0.309975 0.319170 0.326309 0.344955 0.355705 0.372202 0.388189 0.400235 0.424753 0.439762 0.475815 0.482742 0.538649 0.549882 0.550755 0.576986 0.587371 0.611588 0.621279 0.626498 0.642866 0.656388 0.693505 0.703660 0.739792 0.766486 0.788528 0.804223 0.827765 0.843592 0.864022 0.897731 0.902490 0.936993 0.942136 0.993092 1.021483 1.038167 1.058433 1.069768 1.077668 1.087341 1.088151 1.110504 1.135395 1.182396 1.189519 1.221389 1.297940 1.362493 1.395862 1.627814 1.683006 1.735953 5.104394 5.112749 5.178629 7.374400 22.346586 22.399969 22.476419 22.543640 22.548404 22.605951 31.461043 31.479206 41.472900 41.495431 41.537376 191.619944 121.096143 29.116634 29.118522 29.117360 22.047306 22.046352 15.959330 15.960958 15.955552 15.957664 15.956210 15.955991 18.392501 17.452420 17.460993 17.472842 2.402220 2.601934 2.498837 2.201506 2.143637 2.034287 1.466940 1.616033 1.760111 1.713660 2.013435 1.765043 1.403257 1.735525 1.580553 1.572722 1.320757 1.387521 1.367606 1.238287 1.009461 1.506668 1.359545 1.751005 1.660630 1.484087 1.625268 1.908284 2.139820 1.948826 2.173029 2.266792 2.408306 2.124087 2.059606 1.930509 2.787315 2.381485 2.150186 1.812145 2.013430 2.086761 1.725468 1.474157 1.279777 1.347521 1.549133 1.676938 1.168671 1.605437 1.099550 0.904856 1.024822 1.281362 1.467477 1.303660 1.808718 1.646119 1.585439 1.465109 1.479220 1.559073 1.460170 1.389369 1.583984 1.842308 1.826106 1.660099 1.722415 2.104252 1.497301 2.206539 2.378590 1.987341 1.779240 1.751284 2.592059 3.322218 3.108894 2.601394 2.287690 2.677722 2.585708 2.329951 2.468315 2.389037 2.415072 2.358137 2.211494 2.660604 2.605660 2.611844 2.700294 2.758060 2.752227 2.892601 3.041811 2.843310 3.049115 2.852501 3.006225 2.690793 2.696565 2.748113 2.548598 2.575009 2.645362 2.589602 2.616886 2.771713 2.688212 2.647036 2.708482 3.069310 3.371716 4.005958 4.039171 5.066706 4.998331 5.023831 13.839607 13.884861 13.884393 29.741060 57.396011 57.410966 57.393502 57.392763 57.393960 57.384614 80.068221 80.073418 105.850499 105.848249 105.843227 495.186205 9.646321244897D+02 PT2445S 2017-06-30T10:08:42.000+02:00 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 S O O O N N C C C C C C H H H H H H H H H H H H 0.276130 -0.282665 -0.410768 -0.237607 -0.184091 0.145382 -0.320015 -0.621212 0.286461 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74107 1.22731 0.97809 1.00782 1.08995 0.83741 1.79177 1.79259 1.81049 0.21199 0.21156 0.20940 0.61356 0.62807 0.84875 0.42252 0.42451 0.93986 1.13254 0.85912 0.96043 0.93300 0.91702 1.13849 1.30113 0.23767 0.36810 0.50589 1.13238 0.85944 0.94874 0.90594 1.11050 1.17397 1.14789 0.33994 0.43203 0.38590 1.13253 0.85916 0.97807 0.84361 1.26114 1.05271 1.06621 0.42233 0.25205 0.37167 1.15917 0.83114 0.82191 0.66865 0.94048 0.99400 1.15263 0.07956 0.11599 0.38355 1.16029 0.82968 0.93376 0.82355 0.70593 1.10572 0.93172 -0.04688 0.17840 0.28887 1.17445 0.81431 0.75481 0.60796 1.00880 0.72520 0.82736 0.23111 0.07100 0.09931 1.17425 0.81440 0.73398 0.70432 0.82682 0.91320 0.94896 0.12035 0.17493 0.20995 1.17453 0.81438 0.80046 0.12583 0.83080 0.83248 0.79968 0.07644 0.07723 0.14746 1.17449 0.81417 0.77733 0.48308 0.85700 0.90546 0.77411 0.02197 0.09239 0.24890 1.17419 0.81435 0.72758 0.68875 0.94423 0.84982 0.93939 0.19963 0.12411 0.21265 1.17428 0.81432 0.72870 0.81862 0.96047 0.75939 0.97173 0.21244 0.12041 0.26120 0.51316 0.25722 0.51724 0.25667 0.50545 0.22274 0.51154 0.25630 0.50989 0.24354 0.50274 0.24504 0.50244 0.25015 0.50705 0.24833 0.48321 0.15681 0.50460 0.20917 0.50359 0.20242 0.50571 0.25057 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 S O O O N N C C C C C C H H H H H H H H H H H H 0.213268 -0.353411 -0.436724 -0.239496 -0.147087 0.088968 -0.314326 -0.621154 0.320695 -0.148907 -0.674690 -0.821576 0.229618 0.226091 0.271808 0.232162 0.246569 0.252224 0.247405 0.244626 0.359984 0.286233 0.293993 0.243727 0.00000 1.26617593e-01 -4.79704775e-01 5.15731529e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3218 -1.2193 1.3109 1.8190 -69.3052 -83.0290 -78.6826 -3.3623 -4.0446 1.0206 7.7004 -6.0234 -1.6770 -3.3623 -4.0446 1.0206 -91.4370 7.6286 34.4710 2.4442 61.7892 18.9681 -35.3864 3.2017 13.3662 1.8481 -3232.1174 -921.6432 -166.8976 93.9380 61.0945 5.4156 37.1524 113.4525 22.9088 -713.6855 -609.7785 -169.8167 -20.7643 27.5150 29.8917 0 -968.2414436 8.572E-9 1.524E-5 5.725054,-4.4782732,-1.2467808,-2.499787,-3.007048,0.7587684 C01 [X(C6H12N2O3S1)] 0.1266176 -0.4797048 0.5157315 @ -0.000005678 0.000024501 0.000000160 0.000046678 0.000015067 -0.000005363 -0.000005839 0.000014328 0.000009620 0.000011531 0.000012820 -0.000015367 -0.000016076 0.000013310 -0.000045193 -0.000031630 -0.000018217 0.000007342 0.000002180 -0.000033663 -0.000012055 0.000021488 -0.000014223 0.000013847 -0.000028713 -0.000006188 0.000029971 0.000020526 0.000019425 -0.000009234 -0.000020456 -0.000017593 0.000005981 -0.000005634 -0.000048669 0.000007458 -0.000000997 0.000005022 0.000005568 -0.000002614 0.000000467 0.000004307 0.000000104 0.000000145 -0.000008243 -0.000004005 0.000014255 0.000000608 -0.000003369 -0.000004649 0.000003564 0.000008076 -0.000002425 0.000011489 0.000005134 0.000006545 -0.000002536 0.000002797 -0.000000536 0.000003188 0.000001225 -0.000000931 -0.000000053 0.000002502 0.000010056 0.000000302 -0.000000541 0.000004151 -0.000004731 0.000003310 0.000007002 -0.000000629 180.14079999999996 AuxInfo=1/0/N:11,8,12,7,10,9,6,5,3,4,2,1/CRV:5.3,6.3,7.2,10.1/rA:24SOOO1NN2CCC3C3CCHHHHHHHHHHHH/rB:;;;;s2;s3s5;s5;s2s4s5;s1s6;s10;s1;s7;s7;s8;s8;s8;s11;s11;s11;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000093448 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H12N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.14079999999996 0 1 AuxInfo=1/0/N:11,8,12,7,10,9,6,5,3,4,2,1/CRV:5.3,6.3,7.2,10.1/rA:24SOOO1NN2CCC3C3CCHHHHHHHHHHHH/rB:;;;;s2;s3s5;s5;s2s4s5;s1s6;s10;s1;s7;s7;s8;s8;s8;s11;s11;s11;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9502.inp" -scrdir="/scratch/" chk=000093448-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000093448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 (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| 0.000109 0.000032 0.099831 0.034972 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.109578e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 819.6452048047 152 348 152 51 51 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 24 24 24 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 0 180.14079999999996 AuxInfo=1/0/N:11,8,12,7,10,9,6,5,3,4,2,1/CRV:5.3,6.3,7.2,10.1/rA:24SOOO1NN2CCC3C3CCHHHHHHHHHHHH/rB:;;;;s2;s3s5;s5;s2s4s5;s1s6;s10;s1;s7;s7;s8;s8;s8;s11;s11;s11;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.009165 0.000000 6.527605 2.938604 0.000000 5.257005 2.391035 4.353788 0.000000 6.254738 2.288502 2.459281 2.360115 0.000000 2.681417 1.493779 4.375223 2.740731 3.611175 0.000000 6.468037 2.601280 1.462500 3.675630 1.469730 4.063215 0.000000 7.553014 3.669363 3.379823 2.875929 1.476283 4.876427 2.537710 0.000000 5.100678 1.448213 3.194017 1.244457 1.388092 2.422014 2.495593 2.463611 0.000000 1.820464 2.285788 4.712980 4.017556 4.571106 1.314796 4.678763 5.933196 3.554864 0.000000 2.814278 2.741481 4.198928 4.950370 4.845229 2.543505 4.511672 6.268499 4.180636 1.509824 0.000000 1.884383 4.351446 7.220828 4.696461 6.294478 2.862539 6.891083 7.381747 4.973399 2.867035 4.284070 0.000000 5.925329 2.425873 2.123827 3.913767 2.103668 3.713222 1.105007 3.366602 2.715629 4.197714 4.011389 6.442335 0.000000 7.539430 3.679724 2.041304 4.441692 2.091607 5.124606 1.100269 2.575997 3.370626 5.760047 5.543527 7.922431 1.809936 0.000000 7.505978 3.901754 4.223844 2.396372 2.105265 4.859412 3.444470 1.100361 2.501998 6.034655 6.595691 7.085686 4.163046 3.639699 0.000000 8.230635 4.371967 3.956982 3.623721 2.131408 5.563842 2.875561 1.105023 3.218332 6.623738 6.946419 8.021750 3.563484 2.559170 1.792961 0.000000 8.117512 4.194701 3.201597 3.635077 2.129432 5.492868 2.794340 1.105298 3.163648 6.438198 6.592679 8.084673 3.819601 2.687914 1.799129 1.801672 0.000000 3.596162 2.655918 3.699066 5.020406 4.473549 2.865729 3.885710 5.935331 4.066126 2.158141 1.104447 4.930506 3.224964 4.835940 6.411871 6.479153 6.285016 0.000000 3.506621 2.813937 3.758214 4.927787 4.718087 2.922099 4.384234 6.045780 4.142736 2.155233 1.105775 4.860777 4.140881 5.407021 6.383021 6.832262 6.198401 1.784465 0.000000 2.756557 3.822412 5.167302 5.971652 5.939396 3.414596 5.542100 7.368362 5.259342 2.169413 1.101634 4.518915 4.976937 6.541048 7.690748 8.030808 7.681637 1.795161 1.790536 0.000000 5.656209 2.361973 0.992808 4.105137 2.694876 3.667854 1.997089 3.828404 2.975884 3.864173 3.304585 6.451295 2.344519 2.861983 4.493465 4.541125 3.761554 2.962997 2.786659 4.280147 0.000000 2.479602 4.177911 7.097331 4.394944 5.934837 2.781470 6.556383 7.002038 4.670610 3.058517 4.505400 1.098865 6.031149 7.524320 6.721619 7.516419 7.813586 4.925515 5.194754 4.854042 6.431403 0.000000 2.478383 4.133502 6.959434 4.111823 5.936075 2.738823 6.690340 6.897661 4.560766 3.021359 4.458601 1.098884 6.413923 7.723318 6.496843 7.627436 7.540809 5.169758 4.805708 4.850468 6.196407 1.796411 0.000000 2.422283 5.444116 8.292947 5.722595 7.390516 3.951926 7.985009 8.454789 6.062657 3.811989 5.126173 1.100554 7.510461 9.015940 8.116390 9.086938 9.161425 5.822203 5.719827 5.178696 7.500071 1.814977 1.815800 0.000000 C6H12N2O3S 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 0 180.14079999999996 AuxInfo=1/0/N:11,8,12,7,10,9,6,5,3,4,2,1/CRV:5.3,6.3,7.2,10.1/rA:24SOOO1NN2CCC3C3CCHHHHHHHHHHHH/rB:;;;;s2;s3s5;s5;s2s4s5;s1s6;s10;s1;s7;s7;s8;s8;s8;s11;s11;s11;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5146953 0.3853440 0.3151740 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= 25040 LenC2= 4587 LenP2D= 15102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.01D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 147 147 147 147 148 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -967.949596187962 -967.746861327202 0.202734860760 -968.103188552291 -0.356327225089 -968.145664152922 -0.042475600631 -968.226689642099 -0.081025489177 -968.239436280477 -0.012746638378 -968.241170233029 -0.001733952552 -968.241325455845 -0.000155222816 -968.241361297593 -0.000035841748 -968.241362941725 -0.000001644132 -968.241449571895 -0.000086630170 -968.241449458620 0.000000113275 -968.241449654934 -0.000000196314 -968.241449771033 -0.000000116099 -968.241449798319 -0.000000027286 -968.241449798843 -0.000000000524 -968.241449798848 -0.000000000005 -968.241449798879 -0.000000000031 -968.241449798871 0.000000000008 -968.241449799 19 9.646320803206e+02 -3.919891449514e+03 1.167372714589e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408917. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.87D-15 1.33D-09 XBig12= 2.52D+02 1.06D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.87D-15 1.33D-09 XBig12= 1.22D+02 2.49D+00. 72 vectors produced by pass 2 Test12= 6.87D-15 1.33D-09 XBig12= 5.59D-01 1.01D-01. 72 vectors produced by pass 3 Test12= 6.87D-15 1.33D-09 XBig12= 2.05D-04 2.13D-03. 46 vectors produced by pass 4 Test12= 6.87D-15 1.33D-09 XBig12= 3.96D-08 5.27D-05. 5 vectors produced by pass 5 Test12= 6.87D-15 1.33D-09 XBig12= 3.90D-12 2.52D-07. 2 vectors produced by pass 6 Test12= 6.87D-15 1.33D-09 XBig12= 3.89D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 341 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.626 1.341 113.911 2.851 -0.019 65.716 263.353 -0.814 212.852 8.306 2.974 103.788 (Enter /mnt/data/applications/G09/g09/l716.exe) PT817.700S 2017-06-30T10:12:18.000+02:00 -88.11069 -18.83022 -18.76704 -18.75106 -14.05671 -14.04494 -10.04682 -9.98821 -9.98224 -9.93304 -9.92611 -9.92304 -7.71182 -5.73519 -5.72972 -5.72129 -1.01938 -0.94996 -0.94271 -0.86705 -0.82815 -0.72580 -0.68598 -0.66001 -0.64251 -0.60738 -0.53024 -0.49774 -0.47295 -0.46431 -0.44315 -0.42585 -0.41551 -0.41315 -0.40120 -0.38556 -0.38355 -0.37987 -0.37485 -0.36607 -0.35318 -0.34151 -0.32267 -0.30641 -0.30129 -0.26635 -0.24937 -0.23911 -0.23269 -0.22007 -0.20586 -0.05291 -0.03676 -0.01586 -0.00146 0.03131 0.05922 0.07511 0.08735 0.10456 0.11160 0.11444 0.11977 0.12778 0.13687 0.15124 0.15795 0.16074 0.16409 0.17244 0.18030 0.19156 0.19690 0.21916 0.22864 0.24204 0.24798 0.25020 0.25737 0.27748 0.28890 0.29853 0.30999 0.31919 0.32635 0.34495 0.35571 0.37221 0.38818 0.40023 0.42473 0.43976 0.47581 0.48274 0.53863 0.54987 0.55076 0.57698 0.58736 0.61160 0.62129 0.62649 0.64286 0.65639 0.69350 0.70366 0.73981 0.76645 0.78854 0.80423 0.82777 0.84360 0.86402 0.89773 0.90249 0.93700 0.94214 0.99308 1.02148 1.03817 1.05844 1.06977 1.07767 1.08734 1.08815 1.11050 1.13539 1.18240 1.18951 1.22139 1.29794 1.36249 1.39588 1.62780 1.68301 1.73595 5.10439 5.11273 5.17862 7.37439 22.34658 22.39996 22.47642 22.54364 22.54841 22.60595 31.46104 31.47920 41.47290 41.49543 41.53737 191.61994 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 S O O O N N C C C C C C H H H H H H H H H H H H 0.213273 -0.353410 -0.436739 -0.239505 -0.147149 0.088974 -0.314239 -0.620994 0.320696 -0.148922 -0.674754 -0.821570 0.229606 0.226066 0.271767 0.232126 0.246527 0.252240 0.247424 0.244639 0.359981 0.286243 0.293995 0.243724 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O N N C C C C C C 0.213273 -0.353410 -0.076759 -0.239505 -0.147149 0.088974 0.141433 0.129427 0.320696 -0.148922 0.069549 0.002392 0.00000 -1.10406723e-01 5.14290178e-01 4.85252489e-01 1.64625526e+02 1.34139628e+00 1.13910678e+02 2.85063034e+00 -1.91977572e-02 6.57162734e+01 -10.5611 -5.9058 0.0020 0.0020 0.0021 5.7353 13.7371 48.3204 56.2294 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 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 11.5675 48.2865 56.2249 81.3372 93.8532 105.6676 114.1685 118.3073 140.4649 153.3148 182.7589 244.2319 259.7572 290.3543 334.3004 366.2182 388.6498 451.7078 474.0762 476.2294 543.4891 611.3078 651.9857 683.5096 706.4864 815.7154 841.8195 927.0388 957.1283 977.0212 980.8275 999.2715 1007.4259 1025.1493 1074.9120 1124.5098 1146.9982 1170.1939 1235.2567 1333.8206 1349.0404 1361.5583 1387.2708 1402.1549 1429.7723 1435.6021 1450.6208 1455.5153 1458.3478 1460.8726 1482.1295 1486.3873 1547.2518 1702.8494 2984.8819 2992.1102 3021.6915 3026.4100 3067.9561 3079.0652 3110.4668 3112.7563 3124.0132 3154.5026 3155.8026 3540.1495 3.6301 5.1675 4.9578 3.7650 2.6715 3.2905 1.1548 1.3709 1.1113 2.8938 3.6285 3.9161 6.7288 5.3557 3.6834 4.6725 2.1216 2.7374 1.9205 3.8066 6.0938 5.6224 7.1825 11.0091 4.7776 5.9092 10.2434 4.8616 3.0568 1.8258 1.1902 1.7653 1.4573 1.4712 2.3898 1.3001 3.0578 1.5230 3.2334 1.1997 1.1306 2.4061 1.2052 1.1780 1.1791 1.0506 1.0576 1.0568 1.0927 1.0846 1.0759 1.0453 7.6168 10.6770 1.0350 1.0364 1.0630 1.0279 1.1029 1.0974 1.1004 1.1034 1.0989 1.1051 1.1055 1.0654 0.0003 0.0071 0.0092 0.0147 0.0139 0.0216 0.0089 0.0113 0.0129 0.0401 0.0714 0.1376 0.2675 0.2660 0.2425 0.3692 0.1888 0.3291 0.2543 0.5086 1.0605 1.2379 1.7989 3.0303 1.4050 2.3166 4.2769 2.4616 1.6499 1.0269 0.6746 1.0386 0.8714 0.9110 1.6269 0.9686 2.3702 1.2287 2.9068 1.2575 1.2123 2.6280 1.3666 1.3645 1.4202 1.2758 1.3112 1.3191 1.3692 1.3637 1.3925 1.3607 10.7434 18.2411 5.4330 5.4670 5.7186 5.5471 6.1160 6.1300 6.2726 6.2989 6.3189 6.4788 6.4869 7.8669 0.2008 0.9746 2.9508 5.2752 11.0669 0.6882 0.2845 0.1088 0.0346 3.7012 0.9995 1.2027 1.5041 1.4498 17.5763 1.5186 33.8746 12.2881 81.9401 0.2316 3.3142 32.1610 7.1223 22.2402 11.7754 224.2912 46.0909 157.9437 121.7977 12.6921 5.5985 71.0545 1.5820 3.9179 311.2801 1.3624 86.1338 166.6621 18.4823 13.9562 1.5202 192.1767 31.8990 23.2643 63.1545 16.1518 17.4730 11.2494 37.5306 14.3734 16.8300 18.7372 32.3674 311.2259 60.2557 6.2827 47.6694 14.0622 28.6203 10.7782 13.6084 24.5665 3.5048 8.3384 7.2969 6.9157 16 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 0.04 0.20 0.00 0.03 -0.14 -0.01 -0.02 -0.01 0.00 0.00 0.04 -0.01 -0.05 0.11 0.00 0.01 -0.06 0.00 0.01 -0.06 0.00 -0.01 -0.07 0.00 -0.02 -0.25 0.00 0.01 0.24 -0.02 -0.12 0.12 -0.01 -0.09 0.14 0.00 0.04 -0.16 -0.03 -0.09 -0.06 0.02 0.08 0.01 -0.11 0.11 -0.21 0.12 -0.17 -0.22 -0.01 -0.03 -0.46 0.02 0.08 0.18 0.00 0.13 0.28 0.01 -0.10 0.29 0.00 0.01 0.28 -0.05 -0.07 0.04 -0.04 0.07 -0.06 0.44 -0.02 -0.05 -0.05 0.07 -0.05 -0.04 0.02 0.02 -0.03 0.04 -0.04 0.02 0.00 0.02 -0.06 -0.03 0.08 -0.05 0.06 -0.03 -0.07 0.01 0.00 -0.13 0.02 0.03 0.04 -0.07 0.02 -0.15 0.13 -0.18 -0.06 -0.10 0.27 -0.08 0.01 -0.01 -0.15 -0.12 0.13 0.04 -0.02 0.17 -0.12 0.03 0.02 -0.15 0.06 0.02 -0.15 -0.02 0.06 0.51 0.15 -0.28 0.08 -0.06 0.00 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