Gaussian 09 GINC-KIMIK2124 CBGUSER 000077600 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 130.08370000000002 0 1 AuxInfo=1/0/N:9,7,6,5,8,10,4,2,3,1/CRV:3.3,4.3,5.3,6.3,9.2,10.1/rA:19O1NN2NC3C3CC3CC3HHHHHHHHH/rB:;;;s2;s5;s5;s1s3s6;s6;s2s3s4;s2;s7;s7;s7;s9;s9;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7869.inp" -scrdir="/scratch/" chk=000077600.chk nprocshared=8 mem=31GB #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 000077600 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 2 2 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 9 9 9 8 5 10 11 8 10 10 18 19 6 7 8 9 12 13 14 15 16 17 1.2292 1.3769 1.3714 1.0143 1.3847 1.3055 1.3704 1.0142 1.0142 1.3499 1.5029 1.5187 1.5002 1.095 1.0961 1.092 1.0956 1.092 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 8 10 10 18 2 2 6 5 5 8 5 5 5 12 12 13 1 1 3 6 6 6 15 15 16 2 2 3 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 10 18 19 19 6 7 7 8 9 9 12 13 14 13 14 14 3 6 6 15 16 17 16 17 17 3 4 4 121.51 117.5364 120.9535 119.6346 121.1749 121.4676 117.3575 119.6171 115.2978 125.0779 117.6845 126.7604 115.5438 110.0852 110.2706 113.5027 108.1312 108.2638 106.3876 122.2053 119.3536 118.4405 110.4091 113.4012 110.1394 106.3549 108.3716 107.9723 123.1132 113.9425 122.9443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 5 5 11 11 10 10 8 8 18 18 19 19 2 2 7 7 2 2 2 6 6 6 5 5 9 9 5 5 5 8 8 8 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 5 5 5 5 10 10 10 10 8 8 10 10 10 10 10 10 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 6 7 6 7 3 4 3 4 1 6 2 4 2 3 2 3 8 9 8 9 12 13 14 12 13 14 1 3 1 3 15 16 17 15 16 17 -0.0258 179.0521 -179.9414 -0.8636 0.0282 -179.9741 179.9409 -0.0613 -179.781 -0.0489 0.0117 -179.9858 -179.9831 0.0146 -0.0381 179.9597 -0.0121 -178.7243 -178.9934 2.2945 73.7238 -45.5031 -164.7502 -107.2558 133.5173 14.2702 179.7893 0.0493 -1.3542 178.9058 128.8885 9.6533 -111.4655 -49.8475 -169.0827 69.7985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 114 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2981 LenP2D= 10823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.52D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00146 0.00673 0.00866 0.01296 0.01411 0.01784 0.02082 0.02237 0.02265 0.02492 0.05640 0.06881 0.07143 0.07199 0.07429 0.13532 0.15908 0.15943 0.15997 0.16009 0.16012 0.16034 0.16079 0.16364 0.20061 0.23669 0.24723 0.24954 0.25118 0.25900 0.27420 0.31569 0.32200 0.32796 0.34114 0.34151 0.34230 0.34387 0.34751 0.36429 0.43984 0.45239 0.45287 0.46551 0.47214 0.48672 0.51653 0.57338 0.62435 0.86978 RFO step: Lambda=-8.00926732D-09. 1 2 0.00088795 0.00000084 0.00000181 0.00000162 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.39949 2.67547 2.63554 1.92965 2.68282 2.50469 2.61575 1.92226 1.91987 2.60739 2.85631 2.83427 2.85272 2.09307 2.09305 2.07530 2.08871 2.08250 2.08832 2.10664 2.06625 2.11029 2.08782 2.02409 2.16481 2.09428 2.06986 1.98637 2.22696 2.08536 2.18472 2.01310 1.94008 1.94009 1.94310 1.88016 1.87865 1.87884 2.11146 2.10914 2.06259 1.91745 1.98198 1.91609 1.89968 1.84264 1.90070 2.15411 2.04645 2.08263 0.00041 -3.14008 -3.14102 0.00168 -0.00025 -3.14149 3.14117 -0.00008 3.14121 -0.00003 0.00006 3.14130 3.14153 0.00027 -0.00453 3.13740 -0.00038 -3.14073 3.13994 -0.00041 1.05856 -1.03567 -3.13027 -2.08181 2.10715 0.01255 -3.14105 0.00020 -0.00058 3.14067 2.11454 -0.01741 -2.14966 -1.02586 3.12538 0.99313 0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00006 -0.00001 -0.00013 -0.00008 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00001 0.00003 0.00009 -0.00004 -0.00003 0.00005 0.00001 -0.00004 0.00003 -0.00002 0.00007 -0.00005 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00003 -0.00003 -0.00001 0.00004 0.00006 -0.00005 0.00000 -0.00006 0.00000 -0.00004 -0.00003 0.00007 -0.00002 -0.00013 0.00022 0.00011 0.00004 -0.00020 -0.00021 -0.00045 -0.00002 -0.00008 0.00001 0.00026 -0.00013 -0.00036 0.00204 0.00180 -0.00005 -0.00006 0.00008 0.00006 -0.00169 -0.00168 -0.00173 -0.00181 -0.00180 -0.00184 0.00004 0.00010 0.00006 0.00011 -0.00099 -0.00106 -0.00107 -0.00101 -0.00108 -0.00108 0.00001 -0.00004 0.00003 0.00000 0.00006 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00000 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00004 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00012 0.00014 -0.00006 0.00008 -0.00019 -0.00005 0.00003 0.00001 0.00005 -0.00009 -0.00013 0.00000 0.00006 0.00019 0.00007 0.00002 0.00005 0.00000 -0.00055 -0.00053 -0.00053 -0.00053 -0.00051 -0.00051 -0.00009 -0.00007 -0.00005 -0.00003 0.00004 0.00007 0.00009 0.00000 0.00002 0.00004 0.00004 -0.00001 0.00008 -0.00001 -0.00007 -0.00009 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00005 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00007 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00003 -0.00002 -0.00005 0.00000 0.00004 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00005 0.00004 -0.00006 -0.00001 -0.00002 0.00000 -0.00005 0.00000 0.00005 -0.00002 -0.00012 0.00035 0.00025 -0.00002 -0.00013 -0.00040 -0.00051 0.00001 -0.00006 0.00006 0.00017 -0.00026 -0.00036 0.00210 0.00200 0.00002 -0.00004 0.00013 0.00006 -0.00224 -0.00221 -0.00226 -0.00234 -0.00231 -0.00236 -0.00005 0.00002 0.00001 0.00008 -0.00095 -0.00100 -0.00098 -0.00101 -0.00106 -0.00104 2.39952 2.67546 2.63562 1.92964 2.68275 2.50460 2.61577 1.92226 1.91986 2.60740 2.85631 2.83423 2.85271 2.09307 2.09306 2.07529 2.08873 2.08249 2.08831 2.10663 2.06625 2.11030 2.08789 2.02410 2.16479 2.09429 2.06986 1.98634 2.22699 2.08535 2.18476 2.01308 1.94003 1.94009 1.94314 1.88016 1.87865 1.87886 2.11147 2.10912 2.06259 1.91749 1.98202 1.91603 1.89968 1.84262 1.90070 2.15406 2.04645 2.08268 0.00038 -3.14020 -3.14067 0.00194 -0.00027 3.14157 3.14077 -0.00058 3.14122 -0.00010 0.00013 3.14147 3.14127 -0.00009 -0.00243 3.13940 -0.00036 -3.14077 3.14006 -0.00035 1.05632 -1.03788 -3.13253 -2.08415 2.10484 0.01019 -3.14110 0.00022 -0.00057 3.14075 2.11359 -0.01840 -2.15064 -1.02687 3.12432 0.99209 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.004539 0.000888 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.742594e-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 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 9 9 9 8 5 10 11 8 10 10 18 19 6 7 8 9 12 13 14 15 16 17 1.2698 1.4158 1.3947 1.0211 1.4197 1.3254 1.3842 1.0172 1.016 1.3798 1.5115 1.4998 1.5096 1.1076 1.1076 1.0982 1.1053 1.102 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 10 8 10 10 18 2 2 6 5 5 8 5 5 5 12 12 13 1 1 3 6 6 6 15 15 16 2 2 3 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 10 18 19 19 6 7 7 8 9 9 12 13 14 13 14 14 3 6 6 15 16 17 16 17 17 3 4 4 120.7015 118.3877 120.9108 119.6233 115.9718 124.0345 119.9932 118.594 113.8105 127.5955 119.4823 125.1755 115.3422 111.1582 111.1588 111.3317 107.7251 107.6388 107.6498 120.9777 120.8447 118.1776 109.8616 113.5591 109.7838 108.8439 105.5753 108.9021 123.4213 117.253 119.3257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 5 5 11 11 10 10 8 8 18 18 19 19 2 2 7 7 2 2 2 6 6 6 5 5 9 9 5 5 5 8 8 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 10 10 10 10 8 8 10 10 10 10 10 10 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 6 7 6 7 3 4 3 4 1 6 2 4 2 3 2 3 8 9 8 9 12 13 14 12 13 14 1 3 1 3 15 16 17 15 16 0.0233 -179.9133 -179.967 0.0964 -0.0144 180.0057 179.9756 -0.0043 179.9783 -0.002 0.0036 179.9831 179.9965 0.0157 -0.2593 179.7599 -0.0216 -179.9505 179.9053 -0.0236 60.6511 -59.3396 -179.3514 -119.2787 120.7306 0.7188 -179.9689 0.0114 -0.0332 179.9471 121.1542 -0.9973 -123.1666 -58.7773 179.0712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 130.08370000000002 AuxInfo=1/0/N:9,7,6,5,8,10,4,2,3,1/CRV:3.3,4.3,5.3,6.3,9.2,10.1/rA:19O1NN2NC3C3CC3CC3HHHHHHHHH/rB:;;;s2;s5;s5;s1s3s6;s6;s2s3s4;s2;s7;s7;s7;s9;s9;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 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-0.01913 0.00141 -0.00069 0.00040 -0.00057 -0.00102 0.01276 -0.00051 -0.00098 0.00044 -0.00051 0.05378 -0.08067 -0.07516 0.11936 -0.01111 -0.00128 0.01177 0.04123 -0.01864 -0.04343 -0.05313 -0.01048 0.00434 -0.01426 -0.02089 -0.04859 0.00519 -0.11715 -0.04528 0.02660 0.05342 0.00445 0.02100 -0.07558 -0.05224 0.06442 0.00647 0.02256 -0.13782 -0.12236 0.00541 0.09414 -0.09858 0.02158 0.04861 -0.01077 0.01569 -0.01096 -0.03019 0.05687 -0.06262 -0.07614 -0.00282 -0.04841 -0.13427 0.05711 -0.04489 0.04111 -0.05338 -0.52036 -0.11558 0.55893 0.38360 -0.40587 0.10712 -0.07804 -0.23557 -0.07276 0.33804 0.71609 -0.21228 0.00947 0.21740 0.18043 -0.49272 0.03319 -0.21603 0.43350 -0.06452 0.00611 -0.00560 0.00608 0.00169 0.00071 -0.00081 -0.00609 0.01239 0.00028 -0.00372 0.00006 0.00049 0.00003 -0.00008 -0.00047 0.00085 0.00053 0.00066 0.00024 0.00038 0.00150 -0.00093 0.01919 0.00477 0.01223 0.00955 -0.01964 -0.02812 0.01843 0.00941 0.06808 0.04298 0.09983 -0.00012 -0.02999 -0.01838 0.01812 0.00400 -0.03224 0.01349 -0.00525 0.01750 -0.00145 -0.00330 0.04104 -0.00186 -0.01464 0.00243 -0.00167 0.22101 -0.65788 -0.85362 1.41135 -0.13206 -0.10195 0.47720 0.64308 -0.57074 -0.23877 -0.49211 0.51110 -0.30695 0.13960 -0.12031 0.01934 -0.39843 -0.63551 -0.30639 0.00618 -0.08425 -0.02360 -0.00252 -0.39986 -0.39114 -0.06269 -0.00676 0.07488 -0.28064 -0.30981 -0.09688 0.04287 -0.42121 0.05875 0.05247 0.03392 0.08499 -0.01323 0.06652 -0.25822 -0.18035 -0.54397 -0.03340 -0.22021 1.68221 0.30851 0.57900 0.72535 0.75502 1.03073 0.72080 -1.05065 -0.87341 1.02534 -0.22353 0.44480 0.40678 -0.05689 0.06163 0.54133 -0.16552 0.02900 -0.02722 0.09193 0.52245 -0.15389 0.13361 -0.68534 -0.08920 -0.03587 0.03703 -0.01357 -0.02496 -0.00720 0.01500 -0.02189 -0.01677 -0.00296 -0.01189 -0.00002 -0.00002 0.00020 -0.00007 0.00005 -0.00011 -0.00018 -0.00006 -0.00001 -0.00006 0.03224 -0.02054 0.08934 -0.07403 0.04269 -0.00067 -0.07160 -0.07341 -0.08771 0.11196 -0.11949 0.09865 -0.16361 -0.00018 0.01634 0.00917 -0.00949 -0.00112 0.01215 -0.01394 0.00518 -0.02031 0.00062 -0.00175 0.01863 -0.00054 0.02345 -0.00002 -0.00016 0.06000 -0.10560 0.00847 -0.10126 0.01398 -0.01133 0.00504 -0.02334 -0.00499 0.01264 -0.00514 0.08799 -0.04598 -0.00924 -0.00818 0.04038 -0.09059 -0.05434 -0.03201 0.02630 -0.07811 -0.02635 -0.02685 0.03329 -0.11444 -0.05674 0.00126 0.08293 -0.01146 -0.09305 -0.03454 0.07149 -0.15665 0.01561 0.00539 0.01421 -0.01095 0.00794 0.09203 -0.04514 -0.09874 -0.08646 -0.00087 -0.10777 0.00714 0.33712 0.02732 0.12387 0.10815 0.11943 0.18318 -0.10003 0.95284 -0.03937 0.01877 -0.04156 0.11587 0.03555 -0.08658 -0.77225 0.08594 -0.19790 -0.16965 0.13358 -0.31735 0.18234 0.05910 0.50257 0.03668 0.00837 -0.00529 0.00056 0.00139 -0.00002 -0.00652 -0.00746 0.00763 0.00876 0.00353 -0.00008 -0.00007 0.00031 0.00031 -0.00055 0.00064 0.00094 0.00029 0.00013 0.00022 0.00690 -0.00464 -0.00625 -0.01925 -0.00399 -0.00802 -0.02696 -0.02782 -0.03978 0.06898 -0.06669 0.08359 -0.12009 0.00053 0.03016 0.01902 -0.00406 -0.00166 0.00928 -0.02175 0.00867 -0.03360 0.00122 -0.00261 0.02680 0.00066 0.05155 0.00411 -0.00634 0.98830 -0.88794 0.22043 -1.37175 0.13325 -0.08829 -0.28965 -0.28228 0.10786 -0.16085 -0.26156 0.27471 -0.18535 -0.28593 -0.25338 -0.26245 -0.61948 -1.00006 -0.59172 0.08326 -0.08388 -0.32066 -0.06656 -0.13286 -0.42227 0.16624 -0.00168 0.29859 -0.19344 -0.43785 -0.22165 0.25278 -0.20349 0.02083 0.03265 -0.00128 -0.03326 0.01277 0.06694 0.08873 0.17917 0.22650 -0.00469 0.14287 -1.84717 -0.62981 -0.29956 -0.01319 -0.60380 -0.90969 -0.01267 0.30870 -1.93004 0.47404 -0.31370 -0.24164 -0.03508 0.28558 -0.47750 -0.32571 0.27558 0.30116 -0.27823 -0.12862 0.56410 -0.11398 0.10469 -0.60187 0.09346 -0.02189 0.04193 -0.01131 -0.01194 0.00249 0.02261 -0.00898 0.01027 -0.01077 0.00988 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13244 0.85924 0.97058 0.83778 1.27085 1.12951 1.00511 0.38861 0.25604 0.36931 1.15902 0.83122 0.82583 0.70146 1.00048 0.98556 1.18609 0.11919 0.13953 0.46952 1.15957 0.83048 0.87759 0.67944 1.00210 1.06038 0.93507 0.00523 0.13216 0.31019 1.15902 0.83140 0.81749 0.72331 0.95495 0.99144 1.22466 0.18507 0.18754 0.55267 1.17433 0.81402 0.75939 0.27616 0.81635 0.95859 0.81689 -0.08376 -0.04379 0.21396 1.17432 0.81399 0.74664 0.43915 0.90470 0.90086 0.80127 -0.00202 -0.04890 0.22155 1.17414 0.81429 0.72442 0.70572 0.94338 0.88064 0.93350 0.24699 0.16829 0.20470 1.17444 0.81403 0.78899 0.27191 0.87386 0.90048 0.75819 0.11933 0.14726 0.18804 1.17415 0.81431 0.72523 0.71196 0.86776 0.94129 0.94091 0.15880 0.20175 0.24688 1.17434 0.81442 0.78210 0.14127 0.86393 0.89106 0.81232 0.01872 0.20881 0.16587 0.50015 0.19792 0.51105 0.24002 0.51245 0.26106 0.51164 0.22721 0.50832 0.23035 0.51770 0.28419 0.51032 0.24163 0.48544 0.16379 0.49761 0.19985 3.2500 -8.4804 0.0515 9.0820 -43.1201 -64.9669 -60.5570 -1.4907 0.0004 0.1138 13.0946 -8.7522 -4.3424 -1.4907 0.0004 0.1138 60.6147 -40.7025 0.0967 17.8177 -10.2535 -0.1246 -1.8243 6.3457 0.3671 -0.1902 -799.6059 -823.6527 -72.7010 -15.6879 1.8287 -4.1727 1.3813 0.4951 -1.8764 -278.1362 -197.2470 -135.6049 1.0101 -1.5062 -5.3158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.08370000000002 AuxInfo=1/0/N:9,7,6,5,8,10,4,2,3,1/CRV:3.3,4.3,5.3,6.3,9.2,10.1/rA:19O1NN2NC3C3CC3CC3HHHHHHHHH/rB:;;;s2;s5;s5;s1s3s6;s6;s2s3s4;s2;s7;s7;s7;s9;s9;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.065970 0.000000 2.341675 2.395444 0.000000 4.679993 2.372575 2.338778 0.000000 3.641190 1.415796 2.849722 3.682698 0.000000 2.411351 2.403769 2.505182 4.171007 1.379769 0.000000 4.998956 2.452947 4.348696 4.818328 1.511493 2.594811 0.000000 1.269753 2.796218 1.419685 3.643598 2.488014 1.499833 3.938031 0.000000 2.810399 3.834476 3.843706 5.675917 2.565634 1.509596 3.171765 2.542949 0.000000 3.530638 1.394665 1.325427 1.384197 2.442510 2.788249 3.763498 2.373285 4.291871 0.000000 5.086946 1.021127 3.308818 2.577560 2.102822 3.318630 2.557792 3.817213 4.658902 2.109728 0.000000 5.639745 2.756404 4.809634 4.980265 2.172544 3.308471 1.107607 4.548681 3.920867 4.084007 2.609301 0.000000 5.648138 2.746769 4.808955 4.969475 2.172542 3.315950 1.107595 4.553920 3.935258 4.077468 2.591715 1.789008 0.000000 5.106531 3.396648 4.949502 5.764098 2.167557 2.753684 1.098201 4.239957 2.757328 4.597045 3.634979 1.780450 1.780564 0.000000 2.758356 4.443941 4.139811 6.105144 3.278416 2.152753 3.929546 2.800595 1.105299 4.745709 5.300122 4.471740 4.828648 3.502591 0.000000 3.905761 4.151670 4.691812 6.260431 2.747508 2.196171 2.777736 3.509215 1.102012 4.901705 4.802477 3.508342 3.516066 2.033343 1.795259 0.000000 2.731642 4.449825 4.128974 6.102777 3.287981 2.151606 3.949297 2.785308 1.105091 4.743273 5.309620 4.832766 4.514232 3.519671 1.760354 1.795742 0.000000 4.739877 3.276238 2.490522 1.017218 4.481266 4.736018 5.726786 3.906401 6.200053 2.045476 3.585414 5.923620 5.914596 6.619435 6.540926 6.903562 6.534453 0.000000 5.603141 2.621841 3.280281 1.015953 4.033731 4.786217 4.912947 4.493672 6.291243 2.126576 2.411526 4.940665 4.927228 5.946678 6.779543 6.742563 6.781871 1.760717 0.000000 1.7528075 1.3119178 0.7574646 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2973 LenP2D= 10752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.61D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -472.624990290017 -471.732156826833 0.892833463184 -472.598440624695 -0.866283797862 -472.908296296191 -0.309855671496 -472.916639637298 -0.008343341107 -472.921429422483 -0.004789785185 -472.922654584134 -0.001225161650 -472.923199792033 -0.000545207900 -472.923284793175 -0.000085001142 -472.923288098899 -0.000003305724 -472.923289018710 -0.000000919811 -472.923311569657 -0.000022550947 -472.923311644421 -0.000000074764 -472.923311682106 -0.000000037684 -472.923311717560 -0.000000035454 -472.923311722902 -0.000000005342 -472.923311723188 -0.000000000286 -472.923311723210 -0.000000000022 -472.923311723213 -0.000000000003 -472.923311723 19 4.713486044422e+02 -2.159285390747e+03 6.873459211888e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25689561. IVT= 62012 IEndB= 62012 NGot= 4160749568 MDV= 4136036826 LenX= 4136036826 LenY= 4136022461 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27863420e+00 -3.33646395e+00 2.02507756e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.024395508 0.052827623 -0.000216508 0.009577065 -0.017552705 0.000363051 0.020709076 0.012751599 -0.000115928 0.018062579 0.000031062 0.000027310 -0.024455347 -0.018460443 -0.003834557 0.000587223 0.028975744 0.003538037 0.003736914 -0.002521268 -0.000363795 -0.009462050 -0.043455527 -0.000337082 0.000867276 -0.005357198 0.001374709 0.008918545 -0.002720807 0.000532313 0.003843807 -0.004649732 -0.000285951 -0.000527739 -0.005633584 0.006548589 0.003777978 -0.005913582 -0.004205449 -0.003677848 0.003483936 0.000265748 0.000303959 0.007260255 0.000866515 -0.002467974 -0.008019099 -0.000058890 -0.003099562 0.005835550 -0.004085667 -0.003893654 0.005003559 -0.000024098 0.001595259 -0.001885382 0.000011654 0.052827623 0.012608367 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -472.932473104820 -472.932484269200 -0.000011164380 -472.932484243880 0.000000025321 -472.932484359888 -0.000000116009 -472.932484397123 -0.000000037235 -472.932484403349 -0.000000006225 -472.932484403418 -0.000000000070 -472.932484403440 -0.000000000022 -472.932484403452 -0.000000000012 -472.932484403 9 4.707344161436e+02 -2.144252459279e+03 6.802364566681e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25688659. IVT= 62012 IEndB= 62012 NGot= 4160749568 MDV= 4136036826 LenX= 4136036826 LenY= 4136022461 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= 7021 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 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 -18.704472 -14.063936 -14.032768 -13.975803 -10.026271 -9.973839 -9.969685 -9.920927 -9.913485 -9.884870 -0.942325 -0.905823 -0.851463 -0.805449 -0.736742 -0.677808 -0.626996 -0.589623 -0.567979 -0.525573 -0.492741 -0.466803 -0.460671 -0.420667 -0.391251 -0.384844 -0.373640 -0.359551 -0.351272 -0.337438 -0.316161 -0.311158 -0.289471 -0.211144 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1.425072 1.104207 1.209637 1.013328 1.495225 1.334696 2.137917 1.515560 1.457814 1.720250 1.969453 1.822684 2.362717 1.875372 1.939489 1.250296 1.358338 1.236280 2.162194 1.464010 1.126734 1.016322 1.388980 0.807045 1.620951 1.388339 1.564595 1.417987 1.404306 1.872023 1.617593 1.463845 1.481537 1.256103 1.740408 1.383403 1.447177 0.999403 1.724872 1.740383 2.558484 1.484037 2.529465 1.787459 1.446137 2.698032 2.447441 2.817701 1.616092 2.409929 1.929909 2.419536 2.052370 3.308733 3.374122 2.103377 2.196883 2.166794 2.424121 2.632062 2.740089 2.614061 2.383429 2.771766 2.737804 2.851153 2.834344 3.043883 3.083823 2.919373 2.495306 2.771025 2.643225 2.773896 2.569756 2.626282 2.991210 2.672145 2.752031 2.795464 3.261203 3.875451 3.818021 5.199001 57.406169 57.402753 57.399949 57.391599 57.395913 57.393445 80.072737 80.074005 80.072111 105.843496 4.707344161436D+02 PT1051.900S 2017-06-11T09:18:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N C C C 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13252 0.85918 0.97364 0.85822 1.26946 1.09718 1.00496 0.40768 0.26454 0.38094 1.15908 0.83122 0.82321 0.72555 0.98294 0.97525 1.17964 0.12805 0.14646 0.47619 1.15968 0.83041 0.88092 0.71187 0.98997 1.04049 0.92685 0.04883 0.13357 0.31876 1.15904 0.83140 0.81744 0.72812 0.94462 0.99463 1.22153 0.18372 0.19835 0.55216 1.17443 0.81404 0.76057 0.32121 0.79048 0.94752 0.80761 -0.08049 -0.05010 0.21720 1.17436 0.81400 0.74895 0.43990 0.90358 0.89227 0.79565 -0.01332 -0.06677 0.22952 1.17417 0.81431 0.72232 0.71776 0.93993 0.87469 0.92689 0.24683 0.16686 0.20196 1.17452 0.81404 0.78734 0.29484 0.85812 0.88874 0.74868 0.12150 0.13098 0.19571 1.17418 0.81432 0.72353 0.72573 0.86060 0.93463 0.93756 0.15511 0.19982 0.24547 1.17441 0.81446 0.78287 0.15911 0.85590 0.87778 0.80456 0.01169 0.20063 0.17361 0.49614 0.19935 0.50629 0.25430 0.50640 0.25542 0.50955 0.23604 0.50497 0.24237 0.51398 0.29610 0.50487 0.24125 0.48311 0.16215 0.49394 0.19879 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N C C C C C C H H H H H H H H H -0.248320 -0.427604 -0.041335 -0.630997 0.297540 0.081856 -0.785724 -0.014459 -0.770948 0.144993 0.304507 0.239416 0.238185 0.254414 0.252666 0.189919 0.253877 0.354739 0.307274 0.00000 1.22069399e+00 -3.37979703e+00 5.56340326e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1027 -8.5906 0.1414 9.1348 -43.0885 -64.5921 -61.0929 -1.3972 0.1238 0.0602 13.1693 -8.3342 -4.8350 -1.3972 0.1238 0.0602 59.9250 -42.8053 0.5841 18.1353 -9.5009 0.7585 -1.6876 6.7781 1.0890 -0.3536 -821.6752 -845.8841 -73.7737 -19.8668 -0.7420 -2.6019 5.7815 -2.8766 4.2948 -282.3239 -203.3838 -139.9548 1.0143 -0.9319 -6.3957 0 -472.9324844 5.008E-9 1.484E-5 9.7910426,-6.1963042,-3.5947385,-1.0387537,0.0920233,0.0447551 C01 [X(C6H9N3O1)] 1.220694 -3.379797 0.055634 @ -0.000005074 0.000017332 -0.000002000 -0.000034561 -0.000031189 0.000021330 0.000009430 -0.000041572 -0.000004827 0.000007782 -0.000005832 0.000016910 0.000024649 -0.000008956 0.000001859 0.000005094 0.000028440 0.000000814 -0.000008577 -0.000000527 0.000001790 -0.000002118 -0.000032601 -0.000001152 0.000000900 -0.000000709 -0.000004275 0.000005559 0.000065049 0.000000234 -0.000002580 0.000003232 -0.000015726 0.000001044 0.000002512 -0.000002262 -0.000003165 0.000001087 -0.000001845 0.000000138 -0.000000553 0.000000199 0.000001816 0.000002798 -0.000001580 -0.000000594 0.000005310 0.000000590 -0.000000166 0.000000375 -0.000002766 0.000002929 -0.000005655 -0.000001638 -0.000002505 0.000001458 -0.000005654 130.08370000000002 AuxInfo=1/0/N:9,7,6,5,8,10,4,2,3,1/CRV:3.3,4.3,5.3,6.3,9.2,10.1/rA:19O1NN2NC3C3CC3CC3HHHHHHHHH/rB:;;;s2;s5;s5;s1s3s6;s6;s2s3s4;s2;s7;s7;s7;s9;s9;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000077600 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H9N3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.08370000000002 0 1 AuxInfo=1/0/N:9,7,6,5,8,10,4,2,3,1/CRV:3.3,4.3,5.3,6.3,9.2,10.1/rA:19O1NN2NC3C3CC3CC3HHHHHHHHH/rB:;;;s2;s5;s5;s1s3s6;s6;s2s3s4;s2;s7;s7;s7;s9;s9;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30354.inp" -scrdir="/scratch/" chk=000077600-Freq.chk nprocshared=8 mem=31GB #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 000077600 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 2 2 0 0 0 0 0 0 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 (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| 0.000064 0.000014 0.025138 0.008127 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.240341e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 520.3491114975 118 276 118 37 37 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.08370000000002 AuxInfo=1/0/N:9,7,6,5,8,10,4,2,3,1/CRV:3.3,4.3,5.3,6.3,9.2,10.1/rA:19O1NN2NC3C3CC3CC3HHHHHHHHH/rB:;;;s2;s5;s5;s1s3s6;s6;s2s3s4;s2;s7;s7;s7;s9;s9;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.065969 0.000000 2.341675 2.395444 0.000000 4.679992 2.372576 2.338778 0.000000 3.641190 1.415796 2.849722 3.682698 0.000000 2.411350 2.403769 2.505182 4.171007 1.379769 0.000000 4.998956 2.452947 4.348697 4.818329 1.511494 2.594812 0.000000 1.269753 2.796217 1.419685 3.643597 2.488014 1.499833 3.938031 0.000000 2.810399 3.834476 3.843706 5.675917 2.565634 1.509595 3.171765 2.542949 0.000000 3.530638 1.394666 1.325427 1.384197 2.442510 2.788249 3.763499 2.373285 4.291871 0.000000 5.086946 1.021127 3.308818 2.577560 2.102822 3.318631 2.557792 3.817213 4.658903 2.109728 0.000000 5.639745 2.756404 4.809634 4.980265 2.172545 3.308472 1.107608 4.548681 3.920867 4.084007 2.609301 0.000000 5.648138 2.746769 4.808955 4.969474 2.172542 3.315950 1.107594 4.553920 3.935257 4.077468 2.591715 1.789008 0.000000 5.106531 3.396648 4.949502 5.764098 2.167557 2.753684 1.098200 4.239957 2.757329 4.597044 3.634979 1.780450 1.780563 0.000000 2.758357 4.443941 4.139811 6.105144 3.278416 2.152753 3.929546 2.800596 1.105299 4.745710 5.300122 4.471740 4.828647 3.502591 0.000000 3.905761 4.151670 4.691812 6.260431 2.747508 2.196171 2.777737 3.509215 1.102012 4.901705 4.802478 3.508343 3.516066 2.033343 1.795258 0.000000 2.731642 4.449825 4.128974 6.102776 3.287980 2.151605 3.949297 2.785308 1.105090 4.743273 5.309620 4.832766 4.514231 3.519671 1.760354 1.795742 0.000000 4.739876 3.276238 2.490522 1.017218 4.481266 4.736018 5.726787 3.906401 6.200053 2.045476 3.585414 5.923620 5.914596 6.619435 6.540926 6.903562 6.534453 0.000000 5.603141 2.621841 3.280282 1.015954 4.033731 4.786218 4.912947 4.493672 6.291243 2.126577 2.411526 4.940665 4.927228 5.946678 6.779544 6.742564 6.781871 1.760718 0.000000 C6H9N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.08370000000002 AuxInfo=1/0/N:9,7,6,5,8,10,4,2,3,1/CRV:3.3,4.3,5.3,6.3,9.2,10.1/rA:19O1NN2NC3C3CC3CC3HHHHHHHHH/rB:;;;s2;s5;s5;s1s3s6;s6;s2s3s4;s2;s7;s7;s7;s9;s9;s9;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 1.7528075 1.3119179 0.7574646 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= 3081 NPrTT= 15813 LenC2= 2973 LenP2D= 10752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.61D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -472.637490986818 -471.658084600751 0.979406386067 -472.563940931859 -0.905856331108 -472.919719350685 -0.355778418826 -472.920696099211 -0.000976748526 -472.903627615834 0.017068483377 -472.931189383332 -0.027561767498 -472.932386653115 -0.001197269783 -472.932434600631 -0.000047947516 -472.932443797333 -0.000009196702 -472.932483287349 -0.000039490016 -472.932483200370 0.000000086980 -472.932483391579 -0.000000191209 -472.932483425524 -0.000000033945 -472.932483445437 -0.000000019913 -472.932483446071 -0.000000000634 -472.932483446113 -0.000000000042 -472.932483446123 -0.000000000010 -472.932483446120 0.000000000003 -472.932483446 19 4.707344177589e+02 -2.144252487086e+03 6.802364743834e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25688855. IVT= 62208 IEndB= 62208 NGot= 4160749568 MDV= 4136036630 LenX= 4136036630 LenY= 4136022265 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 4160749256 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25684033. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.99D-15 1.67D-09 XBig12= 2.29D+02 8.80D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.99D-15 1.67D-09 XBig12= 5.99D+01 1.80D+00. 57 vectors produced by pass 2 Test12= 4.99D-15 1.67D-09 XBig12= 2.27D-01 6.27D-02. 57 vectors produced by pass 3 Test12= 4.99D-15 1.67D-09 XBig12= 8.85D-05 1.44D-03. 35 vectors produced by pass 4 Test12= 4.99D-15 1.67D-09 XBig12= 9.68D-09 1.41D-05. 7 vectors produced by pass 5 Test12= 4.99D-15 1.67D-09 XBig12= 6.43D-13 1.37D-07. 2 vectors produced by pass 6 Test12= 4.99D-15 1.67D-09 XBig12= 3.63D-16 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 272 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.887 -12.087 108.690 0.040 0.006 47.083 200.879 -62.124 248.859 0.079 -0.022 72.015 (Enter /mnt/data/applications/G09/g09/l716.exe) PT356.500S 2017-06-17T23:59:06.000+02:00 -18.70447 -14.06394 -14.03277 -13.97580 -10.02627 -9.97384 -9.96969 -9.92093 -9.91349 -9.88487 -0.94232 -0.90582 -0.85146 -0.80545 -0.73674 -0.67781 -0.62700 -0.58962 -0.56798 -0.52557 -0.49274 -0.46680 -0.46067 -0.42067 -0.39125 -0.38484 -0.37364 -0.35955 -0.35127 -0.33744 -0.31616 -0.31116 -0.28947 -0.21114 -0.21078 -0.19299 -0.17286 -0.04719 -0.02645 0.01579 0.05580 0.07825 0.08635 0.09103 0.10912 0.12421 0.13393 0.14144 0.15373 0.16616 0.17425 0.19832 0.20275 0.23284 0.23359 0.24432 0.25785 0.26398 0.26727 0.28591 0.29161 0.30903 0.32440 0.34039 0.35138 0.36559 0.37599 0.38819 0.39439 0.41092 0.43205 0.44666 0.46844 0.48803 0.51114 0.52396 0.54099 0.54263 0.57500 0.60334 0.66158 0.69061 0.70100 0.73686 0.76947 0.80957 0.81256 0.82795 0.86755 0.87386 0.90721 0.91216 0.94153 0.94645 1.02479 1.03920 1.04217 1.09459 1.10541 1.11068 1.15139 1.21260 1.23540 1.30319 1.31502 1.40335 1.44124 1.73503 22.34049 22.42006 22.54946 22.60711 22.63201 22.73557 31.42385 31.47404 31.54738 41.59830 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N C C C C C C H H H H H H H H H -0.248319 -0.427606 -0.041339 -0.631000 0.297545 0.081858 -0.785724 -0.014458 -0.770948 0.144996 0.304507 0.239416 0.238186 0.254415 0.252667 0.189919 0.253874 0.354739 0.307274 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N N C C C C C C -0.248319 -0.123100 -0.041339 0.031013 0.297545 0.081858 -0.053707 -0.014458 -0.074488 0.144996 0.00000 -1.23379869e+00 3.37548714e+00 4.12145224e-03 1.13887213e+02 -1.20871322e+01 1.08690079e+02 4.03569655e-02 5.88462799e-03 4.70827104e+01 -12.3570 -3.3139 -0.0004 -0.0004 0.0005 5.8120 31.6119 45.6433 76.1524 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 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 31.4832 45.2686 76.1519 165.1706 174.5902 201.2535 292.2678 316.5684 326.3995 350.4365 455.6611 503.3303 507.6679 541.6610 550.4624 573.0653 608.5355 693.0945 744.1712 755.4316 886.9065 932.5425 1018.1371 1033.1892 1044.7471 1051.9806 1131.6599 1168.3216 1217.2528 1311.0459 1376.5546 1398.7826 1410.2257 1446.4965 1457.2709 1462.2810 1472.3953 1475.8365 1562.0346 1590.6274 1634.7213 1669.2558 2973.5626 2991.2471 3042.9793 3066.1984 3102.2411 3134.1970 3537.2084 3554.1261 3706.7855 1.0313 1.0796 2.8410 2.6397 4.6426 1.3959 2.7646 3.8838 2.9044 3.8281 5.8009 1.1279 6.7699 3.7980 1.2207 3.6150 6.3996 8.6782 5.2181 7.1190 2.2544 2.3523 2.0872 1.4247 1.6077 1.5408 3.1432 4.2838 4.7983 2.0529 2.3435 1.5976 1.2210 1.0433 2.8032 1.0948 1.0435 1.3005 7.0262 1.5198 2.4146 6.3784 1.0412 1.0369 1.0979 1.0966 1.0995 1.0930 1.0769 1.0460 1.1052 0.0006 0.0013 0.0097 0.0424 0.0834 0.0333 0.1391 0.2293 0.1823 0.2770 0.7096 0.1684 1.0280 0.6565 0.2179 0.6995 1.3963 2.4562 1.7026 2.3937 1.0448 1.2053 1.2748 0.8961 1.0339 1.0046 2.3717 3.4451 4.1889 2.0790 2.6164 1.8418 1.4307 1.2861 3.5074 1.3793 1.3329 1.6689 10.1007 2.2656 3.8017 10.4714 5.4241 5.4663 5.9899 6.0743 6.2342 6.3257 7.9385 7.7849 8.9468 0.7663 1.1123 7.3867 3.3979 2.3646 65.8085 5.3291 1.3328 2.6358 2.2312 3.4686 344.6136 2.8837 2.3500 26.0703 0.7882 0.1593 4.7648 2.3102 13.4529 7.0538 2.1774 15.8085 5.7698 14.4526 0.0538 6.1020 13.3101 15.1681 68.7788 16.9979 39.9092 19.0977 6.7630 193.4347 10.0268 17.1875 33.6650 533.2254 5.6606 382.5558 176.7124 33.8624 23.8654 19.1369 13.4064 25.3117 12.0430 20.0578 85.7068 40.3978 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.13 -0.09 0.14 -0.13 0.09 0.14 0.00 0.00 -0.12 0.08 0.47 0.28 0.00 -0.01 -0.54 -0.07 -0.46 0.29 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 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