Gaussian 09 GINC-KIMIK2133 CBGUSER 000019697 EM64L-G09RevD.01 27-Apr-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 199.57609999999994 0 1 AuxInfo=1/0/N:12,10,11,8,9,6,7,14,13,1,5,3,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2/rA:21ClN2N2N2NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3s6;s6;s6;s8;s9;s10s11;s2s4s5;s1s3s4;s8;s9;s10;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28922.inp" -scrdir="/scratch/" chk=000019697.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 000019697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 3 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 14 7 13 7 14 13 14 13 20 21 7 8 9 10 15 11 16 12 17 12 18 19 1.708 1.3394 1.3427 1.3394 1.3427 1.3429 1.3428 1.412 1.0106 1.0107 1.447 1.3948 1.3948 1.3949 1.0874 1.3948 1.0874 1.3948 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 13 13 20 7 7 8 2 2 3 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 2 2 4 1 1 3 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 14 14 20 21 21 8 9 9 3 6 6 10 15 15 11 16 16 12 17 17 12 18 18 11 19 19 4 5 5 3 4 4 113.0816 113.0853 113.3657 119.4664 119.4435 121.0901 120.0049 119.9954 119.9998 127.2044 116.407 116.3885 120.0028 121.7703 118.2241 120.0007 121.7695 118.227 119.993 120.0253 119.9816 119.9987 120.0258 119.9754 120.005 119.9964 119.9986 126.6311 116.7102 116.6587 116.6863 116.6818 126.6319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 13 13 7 7 14 14 7 7 14 14 13 13 20 20 21 21 8 8 9 9 7 7 9 9 7 7 8 8 6 6 15 15 6 6 16 16 8 8 17 17 9 9 18 18 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 13 13 7 7 14 14 13 13 14 14 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 6 4 5 2 6 1 4 2 5 1 3 2 4 2 4 2 3 2 3 10 15 10 15 11 16 11 16 12 17 12 17 12 18 12 18 11 19 11 19 10 19 10 19 0.0092 -179.9938 -0.0123 179.9323 -0.0114 179.9916 -179.9906 0.0171 0.0171 -179.9275 179.988 -0.0197 -179.982 -0.0317 0.0417 179.992 -29.996 150.0013 149.9897 -30.013 179.99 -0.622 0.0043 179.3924 -179.9813 -0.6022 0.0044 179.3834 -0.0086 179.8661 -179.4182 0.4566 -0.0087 179.8683 -179.4096 0.4675 0.0043 -179.9927 -179.8705 0.1325 0.0044 -179.9986 -179.8727 0.1243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26879 LenC2= 4763 LenP2D= 16320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.19D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00568 0.01535 0.01538 0.01944 0.02040 0.02142 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02171 0.02412 0.02447 0.02486 0.04201 0.06343 0.11854 0.16000 0.16000 0.16000 0.16003 0.16010 0.16087 0.17030 0.22001 0.22009 0.23592 0.24996 0.25000 0.25012 0.25030 0.25147 0.26371 0.28621 0.35119 0.35188 0.35267 0.35268 0.35399 0.40109 0.42242 0.42582 0.45810 0.45871 0.46306 0.46483 0.46488 0.46767 0.48515 0.51518 0.52441 0.55332 0.56682 0.57289 0.60698 RFO step: Lambda=-8.53489612D-07. 1 2 3 0.00075833 0.00000128 0.00000000 0.00000192 0.00000182 0.00000182 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3.43447 2.58281 2.59418 2.61985 2.54344 2.61707 2.54207 2.57816 1.92290 1.92214 2.79499 2.68554 2.68543 2.66293 2.06722 2.66344 2.06725 2.67632 2.07002 2.67543 2.06979 2.07092 2.02057 1.99797 1.97330 2.07908 2.08259 2.12151 2.09966 2.09424 2.08929 2.15559 2.07412 2.05347 2.09528 2.07051 2.11740 2.09461 2.06907 2.11950 2.09640 2.09259 2.09420 2.09705 2.09167 2.09446 2.09374 2.09455 2.09490 2.18012 2.06135 2.04171 2.02604 2.01834 2.23881 -0.00080 3.14089 0.00234 3.13950 -0.00080 3.14070 -3.14131 0.00118 -0.00202 -3.13923 -3.14056 0.00014 -3.13975 -0.00224 0.00180 3.13931 0.00175 -3.13976 -3.13960 0.00208 -3.14120 0.00005 0.00015 3.14139 3.14092 -0.00074 -0.00043 3.14110 0.00022 -3.14123 -3.14102 0.00072 0.00034 -3.14137 -3.14119 0.00029 -0.00031 3.14147 3.14114 -0.00026 0.00003 3.14143 -3.14145 -0.00005 -0.00023 0.00012 0.00020 -0.00002 0.00008 0.00008 0.00002 -0.00007 0.00001 0.00000 0.00005 0.00004 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00004 0.00003 -0.00009 0.00013 0.00003 0.00003 0.00003 -0.00005 0.00007 -0.00015 -0.00008 0.00000 -0.00012 0.00009 -0.00008 0.00013 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00052 0.00008 0.00000 -0.00024 0.00016 -0.00029 0.00021 0.00026 0.00005 -0.00002 0.00000 -0.00007 -0.00008 0.00014 0.00006 0.00012 0.00007 0.00007 0.00003 0.00009 0.00003 0.00004 0.00024 -0.00006 0.00015 0.00010 -0.00017 0.00007 -0.00003 0.00001 0.00002 -0.00005 0.00012 -0.00008 0.00002 0.00027 -0.00029 0.00002 0.00029 -0.00032 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00007 0.00003 0.00003 -0.00023 0.00031 -0.00006 0.00009 -0.00002 -0.00005 0.00082 0.00047 -0.00167 0.00201 0.00025 0.00060 0.00036 -0.00067 0.00129 -0.00235 -0.00107 -0.00005 -0.00225 0.00113 -0.00128 0.00210 -0.00251 -0.00284 -0.00243 -0.00277 0.00000 0.00003 -0.00008 -0.00005 -0.00003 0.00003 0.00004 0.00010 0.00007 0.00030 0.00004 0.00026 0.00000 0.00035 -0.00006 0.00029 -0.00003 -0.00014 -0.00026 -0.00036 -0.00001 0.00010 -0.00036 -0.00025 -0.00095 0.00011 0.00028 0.00006 0.00014 0.00026 -0.00007 -0.00039 -0.00004 0.00003 0.00018 0.00009 0.00009 -0.00010 -0.00006 -0.00007 -0.00006 -0.00004 0.00000 -0.00006 0.00000 -0.00002 -0.00047 0.00017 0.00001 -0.00013 0.00008 0.00005 0.00005 -0.00004 -0.00001 0.00022 -0.00029 0.00007 -0.00003 -0.00033 0.00037 -0.00003 -0.00036 0.00038 0.00002 -0.00005 0.00003 0.00001 -0.00004 0.00003 0.00004 -0.00001 -0.00002 0.00030 -0.00041 0.00012 0.00002 0.00020 -0.00022 -0.00004 0.00029 -0.00033 0.00054 0.00033 0.00000 0.00004 -0.00031 0.00035 -0.00051 -0.00036 -0.00001 -0.00036 0.00044 -0.00022 0.00058 0.00149 0.00180 0.00139 0.00171 0.00000 0.00002 0.00009 0.00012 0.00015 0.00023 0.00005 0.00014 -0.00018 -0.00043 -0.00020 -0.00045 -0.00012 -0.00048 -0.00020 -0.00057 0.00012 0.00020 0.00037 0.00045 0.00003 -0.00005 0.00040 0.00031 -0.00147 0.00019 0.00028 -0.00018 0.00030 -0.00002 0.00014 -0.00013 0.00001 0.00002 0.00018 0.00002 0.00001 0.00004 0.00000 0.00005 0.00000 0.00004 0.00003 0.00003 0.00003 0.00002 -0.00023 0.00011 0.00016 -0.00003 -0.00009 0.00012 0.00002 -0.00003 0.00001 0.00017 -0.00017 0.00000 -0.00002 -0.00007 0.00008 -0.00001 -0.00006 0.00007 0.00002 -0.00008 0.00006 0.00002 -0.00007 0.00006 -0.00003 0.00002 0.00001 0.00006 -0.00011 0.00005 0.00010 0.00018 -0.00027 0.00078 0.00076 -0.00199 0.00255 0.00058 0.00060 0.00040 -0.00098 0.00165 -0.00285 -0.00143 -0.00006 -0.00261 0.00157 -0.00151 0.00268 -0.00102 -0.00104 -0.00104 -0.00106 0.00000 0.00005 0.00002 0.00007 0.00011 0.00026 0.00009 0.00024 -0.00011 -0.00013 -0.00016 -0.00019 -0.00012 -0.00013 -0.00027 -0.00028 0.00009 0.00007 0.00011 0.00009 0.00003 0.00005 0.00004 0.00006 3.43300 2.58300 2.59446 2.61967 2.54374 2.61705 2.54221 2.57803 1.92291 1.92216 2.79517 2.68556 2.68544 2.66297 2.06722 2.66349 2.06725 2.67636 2.07005 2.67546 2.06983 2.07094 2.02034 1.99809 1.97346 2.07905 2.08251 2.12163 2.09967 2.09420 2.08931 2.15576 2.07396 2.05346 2.09526 2.07044 2.11748 2.09461 2.06901 2.11957 2.09642 2.09251 2.09425 2.09707 2.09160 2.09452 2.09371 2.09457 2.09490 2.18019 2.06124 2.04176 2.02614 2.01851 2.23853 -0.00002 -3.14154 0.00035 -3.14113 -0.00023 3.14129 -3.14091 0.00019 -0.00037 3.14111 3.14119 0.00009 3.14082 -0.00067 0.00029 -3.14120 0.00073 -3.14080 -3.14063 0.00102 -3.14120 0.00010 0.00016 3.14146 3.14103 -0.00048 -0.00033 3.14134 0.00011 -3.14137 -3.14118 0.00053 0.00022 -3.14150 -3.14145 0.00001 -0.00022 3.14154 3.14126 -0.00016 0.00006 3.14148 -3.14141 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000231 0.000051 0.004655 0.000758 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.638369e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 3 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 14 7 13 7 14 13 14 13 20 21 7 8 9 10 15 11 16 12 17 12 18 19 1.8174 1.3668 1.3728 1.3864 1.3459 1.3849 1.3452 1.3643 1.0176 1.0172 1.479 1.4211 1.4211 1.4092 1.0939 1.4094 1.0939 1.4162 1.0954 1.4158 1.0953 1.0959 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 13 13 13 20 7 7 8 2 2 3 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 2 2 4 1 1 3 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 14 14 20 21 21 8 9 9 3 6 6 10 15 15 11 16 16 12 17 17 12 18 18 11 19 19 4 5 5 3 4 4 115.7701 114.4754 113.0618 119.1224 119.3239 121.5537 120.3015 119.9908 119.7077 123.5064 118.8386 117.655 120.0505 118.6315 121.3181 120.0126 118.5492 121.4382 120.1146 119.8968 119.9886 120.1524 119.8439 120.0038 119.9623 120.0089 120.0288 124.9119 118.1064 116.9812 116.0836 115.6421 128.2742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 13 13 7 7 14 14 7 7 14 14 13 13 20 20 21 21 8 8 9 9 7 7 9 9 7 7 8 8 6 6 15 15 6 6 16 16 8 8 17 17 9 9 18 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 13 13 7 7 14 14 13 13 14 14 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 6 4 5 2 6 1 4 2 5 1 3 2 4 2 4 2 3 2 3 10 15 10 15 11 16 11 16 12 17 12 17 12 18 12 18 11 19 11 19 10 19 10 -0.0458 -180.0405 0.134 -180.1201 -0.0461 179.9486 -179.9836 0.0674 -0.1159 180.1356 180.059 0.0081 180.1057 -0.1282 0.1032 -180.1307 0.1003 -179.8948 -179.8856 0.1194 -179.9774 0.0027 0.0085 179.9886 179.9615 -0.0423 -0.0244 179.9718 0.0126 -179.9794 -179.967 0.0411 0.0194 -179.987 -179.9767 0.0169 -0.0178 179.9932 179.9742 -0.0148 0.0017 179.9907 -179.9919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 199.57609999999994 AuxInfo=1/0/N:12,10,11,8,9,6,7,14,13,1,5,3,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2/rA:21ClN2N2N2NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3s6;s6;s6;s8;s9;s10s11;s2s4s5;s1s3s4;s8;s9;s10;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.389093 0.000000 2.603879 2.399493 0.000000 2.603886 2.399563 2.399473 0.000000 4.948121 2.345407 4.092970 2.344848 0.000000 4.971637 2.368885 2.368625 4.120503 4.714024 0.000000 3.814566 1.339422 1.339394 2.673553 3.532704 1.446950 0.000000 6.165789 2.810129 3.593790 4.967252 4.997068 1.394849 2.461269 0.000000 5.208388 3.593842 2.809623 4.966841 5.896914 1.394821 2.461127 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6.055228 1.421068 2.511625 2.457779 0.000000 7.594843 4.264541 4.903877 6.492086 6.431203 2.451733 3.806312 1.409163 2.831065 0.000000 6.647741 4.901955 4.242293 6.467849 7.248508 2.451446 3.803635 2.830360 1.409431 2.452139 0.000000 7.687771 5.113596 5.102059 7.071305 7.412097 2.831389 4.310433 2.448291 2.448581 1.416247 1.415777 0.000000 3.954108 1.372781 2.730092 1.384895 1.364302 3.684661 2.320351 4.227400 4.831948 5.636124 6.101702 6.440600 0.000000 1.817442 2.699832 1.345931 1.345206 3.524878 3.653214 2.297754 4.813188 4.177438 6.075626 5.586695 6.401171 2.277510 0.000000 6.659844 2.486447 4.084276 4.919952 4.369713 2.169362 2.710143 1.093926 3.440312 2.187451 3.924065 3.448360 3.806519 4.909284 0.000000 4.530818 4.060240 2.447923 4.861549 6.229831 2.168418 2.702220 3.439753 1.093941 3.924753 2.188968 3.449262 4.911281 3.744734 4.327945 0.000000 8.574030 4.911522 5.878939 7.263894 6.892774 3.444289 4.686954 2.173581 3.926472 1.095409 3.444626 2.180943 6.272970 6.983149 2.523814 5.020153 0.000000 7.041341 5.872225 4.881044 7.225011 8.205863 3.443636 4.682729 3.925647 2.173153 3.444692 1.095288 2.180583 7.002737 6.216476 5.019344 2.525121 4.349625 0.000000 8.719973 6.184565 6.171138 8.167150 8.461538 3.927272 5.406315 3.440363 3.440715 2.181553 2.181344 1.095883 7.522326 7.481494 4.356103 4.357354 2.511851 2.511902 0.000000 5.069957 3.269636 4.668924 2.511689 1.017555 5.697340 4.378331 6.037377 6.889293 7.430692 8.136578 8.374885 2.061067 3.838274 5.385528 6.955442 7.909051 9.057471 9.435346 0.000000 5.949730 2.530023 4.683191 3.271468 1.017155 4.887361 3.884092 4.841289 6.245126 6.159314 7.312023 7.279015 2.062807 4.336767 3.997293 6.585645 6.469841 8.330535 8.279469 1.775742 0.000000 1.0828545 0.3605064 0.2704633 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= 156 156 156 156 156 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 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= 5253 NPrTT= 26879 LenC2= 4740 LenP2D= 16172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.48D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 157 157 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1025.15842269182 -1025.18017752455 -0.021754832726 -1025.37809700432 -0.197919479768 -1025.38091539931 -0.002818394995 -1025.39579490751 -0.014879508197 -1025.39767165652 -0.001876749011 -1025.39774547128 -0.000073814761 -1025.39775252175 -0.000007050469 -1025.39775510227 -0.000002580521 -1025.39775429248 0.000000809786 -1025.39775436988 -0.000000077399 -1025.39775432951 0.000000040369 -1025.39775455279 -0.000000223281 -1025.39775456042 -0.000000007628 -1025.39775456066 -0.000000000243 -1025.39775456065 0.000000000012 -1025.39775456068 -0.000000000029 -1025.39775456 17 1.022434270345e+03 -4.205057061327e+03 1.259696502244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431090. IVT= 99592 IEndB= 99592 NGot= 4160749568 MDV= 4073483771 LenX= 4073483771 LenY= 4073457086 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.28467125e-01 1.25029833e+00 -1.61341580e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.024310426 -0.039025161 0.004806858 -0.002890459 0.014398312 -0.000272752 0.013524833 -0.023978215 0.001003779 0.017644373 -0.017218254 0.002240262 -0.015747558 -0.030666369 0.003896798 -0.000992264 -0.000322180 0.000145940 -0.032552114 0.008470729 -0.000953557 -0.006403018 0.016060012 0.005785337 -0.005423575 -0.016477376 -0.005827501 -0.003571000 0.008334873 0.003886834 -0.003629436 -0.008165593 -0.003983523 -0.014036377 -0.000436024 -0.000073241 0.033513393 0.067223537 -0.007409475 -0.006642013 0.019880183 -0.003176245 0.007018501 0.001632554 -0.000401190 0.007160069 -0.001520910 0.000699192 -0.003034076 0.004971624 0.002522377 -0.002785340 -0.005081096 -0.002441302 -0.006851854 -0.000149138 0.000049506 0.005897102 -0.001570903 0.000114803 -0.004509615 0.003639394 -0.000612898 0.067223537 0.014676233 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1025.41703253465 -1025.41706348378 -0.000030949132 -1025.41706288751 0.000000596267 -1025.41706383921 -0.000000951693 -1025.41706385280 -0.000000013592 -1025.41706386475 -0.000000011950 -1025.41706386516 -0.000000000409 -1025.41706386518 -0.000000000020 -1025.41706386517 0.000000000010 -1025.41706387 9 1.021505415926e+03 -4.169155270687e+03 1.242384969754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431090. IVT= 99592 IEndB= 99592 NGot= 4160749568 MDV= 4073483771 LenX= 4073483771 LenY= 4073457086 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.706016 -14.045830 -14.027111 -14.021859 -14.020974 -10.037884 -10.033333 -10.004449 -9.929148 -9.920962 -9.917331 -9.916618 -9.916309 -9.914963 -9.185051 -7.010958 -6.997662 -6.996033 -0.971655 -0.890126 -0.857878 -0.817783 -0.786932 -0.766005 -0.705665 -0.685246 -0.630203 -0.616082 -0.562996 -0.553423 -0.530874 -0.506162 -0.477366 -0.467310 -0.432764 -0.427619 -0.410010 -0.399645 -0.385317 -0.381411 -0.356620 -0.348975 -0.326236 -0.320690 -0.314784 -0.309684 -0.272435 -0.264363 -0.241310 -0.235773 -0.233366 -0.232724 -0.229778 -0.106232 -0.073519 -0.044571 -0.024643 -0.015871 0.049336 0.050116 0.093652 0.097274 0.107394 0.123954 0.128249 0.143846 0.150488 0.157792 0.172915 0.180123 0.204509 0.211441 0.226421 0.230275 0.236429 0.247622 0.270808 0.272876 0.285441 0.290798 0.299941 0.317174 0.320004 0.323185 0.329429 0.337351 0.346423 0.351365 0.370817 0.375509 0.382242 0.382507 0.386479 0.398376 0.408008 0.421309 0.424529 0.441822 0.459583 0.461682 0.479018 0.485154 0.510124 0.525422 0.546775 0.561645 0.567225 0.590968 0.598000 0.614024 0.621282 0.625149 0.650926 0.665766 0.692212 0.697873 0.704817 0.714524 0.727716 0.753162 0.763109 0.782856 0.845291 0.857282 0.896385 0.907893 0.914133 0.949948 0.956885 0.986840 1.017536 1.048886 1.092050 1.118396 1.126274 1.168924 1.192015 1.269325 1.295547 1.340914 1.360953 1.406206 1.482768 1.513681 5.874001 5.896883 5.904485 8.837796 22.288206 22.412735 22.424063 22.489438 22.548816 22.591397 22.675165 22.677331 22.767695 31.425014 31.476584 31.496795 31.557830 217.743815 137.016768 22.045547 22.045253 22.044774 22.044548 15.957438 15.956562 15.955286 15.953422 15.956139 15.955456 15.954542 15.955605 15.954406 21.398057 20.478598 20.496819 20.498611 1.812385 1.975967 2.083307 2.133223 1.528727 2.836439 1.667144 1.621395 1.804309 2.008996 1.468881 1.610528 1.641510 1.606435 1.508663 1.359993 1.181813 1.581593 1.633448 1.584476 1.512585 1.289849 1.226397 1.336171 2.089734 1.463635 1.260357 1.367658 2.368129 2.258063 1.588464 1.274536 2.008744 1.378719 2.012604 1.695459 1.928353 1.451783 1.694100 3.010519 2.146155 1.412352 1.344418 1.171456 1.855955 1.169324 1.466314 1.576882 1.513827 1.420622 1.525681 2.145952 1.074555 1.564724 1.224374 1.529674 1.520749 1.448370 1.271937 1.417207 1.847439 1.569230 2.302166 1.336368 1.580035 1.346889 2.412096 1.417655 1.222369 1.769051 1.483032 2.101630 1.542810 2.685441 1.490379 2.113956 1.791898 2.650387 2.409793 1.667950 2.200251 1.979516 1.582237 3.325659 1.895065 2.870267 3.235216 2.008686 2.395798 2.542833 2.080930 2.152850 2.189943 3.304592 2.253905 2.470424 2.532953 3.154133 2.091466 2.837878 2.472314 2.617821 2.808620 2.540734 2.553447 2.739779 2.677029 3.019762 2.901996 2.673557 2.893943 2.959383 2.544991 3.035819 3.057301 2.830776 2.872920 3.055041 2.579722 2.965234 3.424468 2.903914 3.815069 3.883344 2.987651 4.184532 16.518066 16.515389 16.583446 34.875832 57.408294 57.399297 57.398997 57.410149 57.405696 57.400334 57.397202 57.393163 57.380805 80.072397 80.075532 80.070463 80.069577 561.961176 1.021505415926D+03 PT864.900S 2017-04-27T08:18:34.000+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 Cl N N N N C C C C C C C C C H H H H H H H 0.074259 -0.051568 0.033103 0.037038 -0.595649 0.318300 0.014101 -0.357277 -0.353284 -0.236900 -0.237237 -0.230690 0.011293 -0.335435 0.262371 0.267898 0.235132 0.236617 0.236689 0.336587 0.334651 0.00000 -10.03788 -10.03333 -10.00445 -9.92915 -9.92096 -9.91733 -9.91662 -9.91631 -9.91496 -9.18505 -7.01096 -6.99766 -6.99603 -0.97166 -0.89013 -0.85788 -0.81778 -0.78693 -0.76601 -0.70566 -0.68525 -0.63020 -0.61608 -0.56300 -0.55342 -0.53087 -0.50616 -0.47737 -0.46731 -0.43276 -0.42762 -0.41001 -0.39965 -0.38532 -0.38141 -0.35662 -0.34898 -0.32624 -0.32069 -0.31478 -0.30968 -0.27243 -0.26436 -0.24131 -0.23577 -0.23337 -0.23272 -0.22978 -0.10623 -0.07352 -0.04457 -0.02464 -0.01587 0.04934 0.05012 0.09365 0.09727 0.10739 0.12395 0.12825 0.14385 0.15049 0.15779 0.17291 0.18012 0.20451 0.21144 0.22642 0.23028 0.23643 0.24762 0.27081 0.27288 0.28544 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0.22998 -0.08387 -0.62953 -0.02189 0.26760 0.00020 -0.01467 -0.03551 -0.01481 -0.03718 0.05120 -0.02827 -0.01844 0.00763 0.00075 -0.00388 -0.00675 -0.00851 -0.00965 -0.00465 -0.02492 -0.00197 -0.00225 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74386 1.22398 0.97508 1.00952 1.09812 0.90585 1.79828 1.78768 1.80115 0.22742 0.22836 0.22780 0.86909 0.73217 0.89867 0.85465 0.66832 0.95316 1.15969 0.83034 0.88237 0.73633 0.95965 1.08464 0.90390 0.00797 0.22752 0.30689 1.15973 0.83028 0.88586 0.73835 0.96314 1.08140 0.89475 -0.05801 0.20036 0.29574 1.15973 0.83036 0.88796 0.71882 1.13275 0.90059 0.90776 0.26333 -0.11314 0.29609 1.15907 0.83133 0.82569 0.72062 0.99842 0.97317 1.18376 0.18768 0.18326 0.50868 1.17434 0.81385 0.75482 0.46608 0.88821 0.93062 0.79284 -0.09565 -0.23519 0.21868 1.17450 0.81391 0.78676 0.36119 0.94453 0.84407 0.73702 -0.07422 0.15220 0.21166 1.17440 0.81399 0.75571 0.55988 0.92929 0.94085 0.73456 0.04211 0.17217 0.22292 1.17440 0.81399 0.75633 0.56514 0.93305 0.94098 0.72954 0.04232 0.16459 0.21829 1.17441 0.81413 0.75465 0.52669 0.92163 0.92932 0.75586 0.01705 0.08856 0.24548 1.17441 0.81413 0.75470 0.52905 0.92081 0.93165 0.75432 0.00831 0.09826 0.24340 1.17445 0.81414 0.75990 0.52791 0.94330 0.91116 0.73672 0.14940 -0.02884 0.23468 1.17445 0.81426 0.78793 0.22070 0.88297 0.87074 0.77519 0.20144 0.05707 0.18259 1.17442 0.81423 0.77174 0.51367 0.88580 0.84698 0.79104 0.21632 0.07073 0.21495 0.51174 0.21634 0.51001 0.20606 0.51558 0.25375 0.51534 0.25171 0.51543 0.25216 0.48527 0.16736 0.48609 0.17161 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl N N N N C C C C C C C C C H H H H H H H -0.003135 -0.099301 0.008397 0.015763 -0.571684 0.291394 0.048385 -0.345899 -0.338632 -0.227789 -0.229031 -0.222806 0.032662 -0.299862 0.271919 0.283934 0.230668 0.232942 0.232410 0.347368 0.342295 0.00000 -5.21665801e-01 1.60671592e+00 2.02494637e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3259 4.0839 0.5147 4.3245 -76.6002 -77.1912 -91.0728 14.1512 1.2945 0.8434 5.0212 4.4302 -9.4514 14.1512 1.2945 0.8434 -111.0338 89.2410 26.5274 -7.2400 62.2559 15.6940 -12.7434 13.8207 13.3202 -1.9847 -3322.6077 -1109.5364 -123.3472 333.5721 87.8285 268.5214 -59.8222 77.0498 -80.0510 -656.8946 -672.3186 -244.7661 -11.2144 34.4596 44.0128 0 -1025.4170639 6.933E-9 1.095E-4 3.7331357,3.293769,-7.0269047,10.5210459,0.962419,0.6270774 C01 [X(C9H7Cl1N4)] -0.5216658 1.6067159 0.2024946 @ -0.000124617 0.000200037 -0.000012051 -0.000168879 0.000112915 0.000206028 -0.000106339 -0.000009123 -0.000048292 0.000052187 -0.000072523 0.000133035 -0.000033686 -0.000079813 0.000132771 -0.000002798 0.000009023 0.000000042 0.000050269 -0.000137610 -0.000008979 -0.000072729 0.000070604 0.000025667 -0.000063023 -0.000075311 -0.000023046 0.000015875 -0.000025099 -0.000012779 0.000007536 0.000021442 0.000012762 -0.000001957 -0.000006779 0.000002083 0.000179159 0.000194947 -0.000582241 0.000197846 -0.000195336 0.000119698 0.000034435 -0.000019115 -0.000013120 0.000040763 0.000018967 0.000017770 -0.000001598 0.000007105 0.000014529 0.000000753 -0.000013611 -0.000009448 -0.000006964 -0.000004342 0.000001521 0.000012309 0.000003400 0.000018960 -0.000008542 0.000000222 0.000025091 199.57609999999994 AuxInfo=1/0/N:12,10,11,8,9,6,7,14,13,1,5,3,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2/rA:21ClN2N2N2NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3s6;s6;s6;s8;s9;s10s11;s2s4s5;s1s3s4;s8;s9;s10;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000019697 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H7ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.57609999999994 0 1 AuxInfo=1/0/N:12,10,11,8,9,6,7,14,13,1,5,3,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2/rA:21ClN2N2N2NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3s6;s6;s6;s8;s9;s10s11;s2s4s5;s1s3s4;s8;s9;s10;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29811.inp" -scrdir="/scratch/" chk=000019697-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 000019697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000563 0.000113 0.006572 0.001886 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.633506e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 879.8477977820 162 376 162 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.57609999999994 AuxInfo=1/0/N:12,10,11,8,9,6,7,14,13,1,5,3,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2/rA:21ClN2N2N2NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3s6;s6;s6;s8;s9;s10s11;s2s4s5;s1s3s4;s8;s9;s10;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.517268 0.000000 2.695493 2.425296 0.000000 2.688619 2.445115 2.421595 0.000000 5.031828 2.347450 4.094332 2.343865 0.000000 5.144453 2.450663 2.452151 4.240108 4.797716 0.000000 3.971286 1.366765 1.386364 2.761237 3.568792 1.479047 0.000000 6.438242 2.855481 3.753648 5.119324 5.045849 1.421126 2.515594 0.000000 5.284855 3.743016 2.832863 5.088382 6.055228 1.421068 2.511625 2.457779 0.000000 7.594843 4.264541 4.903877 6.492087 6.431203 2.451733 3.806312 1.409164 2.831066 0.000000 6.647741 4.901955 4.242293 6.467850 7.248508 2.451446 3.803635 2.830361 1.409431 2.452140 0.000000 7.687770 5.113595 5.102059 7.071306 7.412096 2.831389 4.310433 2.448292 2.448580 1.416248 1.415778 0.000000 3.954108 1.372781 2.730092 1.384895 1.364302 3.684661 2.320351 4.227399 4.831949 5.636124 6.101702 6.440600 0.000000 1.817442 2.699833 1.345931 1.345206 3.524878 3.653214 2.297754 4.813187 4.177438 6.075626 5.586695 6.401171 2.277510 0.000000 6.659844 2.486446 4.084276 4.919952 4.369712 2.169361 2.710142 1.093926 3.440311 2.187452 3.924065 3.448360 3.806519 4.909283 0.000000 4.530817 4.060240 2.447923 4.861550 6.229830 2.168418 2.702220 3.439753 1.093942 3.924754 2.188968 3.449262 4.911281 3.744734 4.327945 0.000000 8.574030 4.911522 5.878940 7.263895 6.892773 3.444289 4.686954 2.173582 3.926472 1.095409 3.444627 2.180943 6.272970 6.983150 2.523815 5.020154 0.000000 7.041340 5.872225 4.881044 7.225012 8.205863 3.443636 4.682728 3.925647 2.173153 3.444692 1.095288 2.180583 7.002737 6.216476 5.019343 2.525121 4.349625 0.000000 8.719973 6.184564 6.171137 8.167150 8.461537 3.927272 5.406315 3.440363 3.440714 2.181552 2.181344 1.095882 7.522326 7.481494 4.356103 4.357354 2.511851 2.511902 0.000000 5.069957 3.269636 4.668923 2.511688 1.017555 5.697340 4.378331 6.037377 6.889293 7.430693 8.136578 8.374885 2.061067 3.838274 5.385528 6.955442 7.909051 9.057470 9.435346 0.000000 5.949730 2.530023 4.683191 3.271468 1.017155 4.887361 3.884091 4.841289 6.245125 6.159314 7.312023 7.279015 2.062806 4.336767 3.997293 6.585644 6.469841 8.330534 8.279469 1.775742 0.000000 C9H7ClN4 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 0 199.57609999999994 AuxInfo=1/0/N:12,10,11,8,9,6,7,14,13,1,5,3,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2/rA:21ClN2N2N2NC3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3s6;s6;s6;s8;s9;s10s11;s2s4s5;s1s3s4;s8;s9;s10;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 1.0828543 0.3605064 0.2704633 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= 5253 NPrTT= 26879 LenC2= 4740 LenP2D= 16172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.48D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 157 157 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1025.19988222496 -1025.20510785343 -0.005225628466 -1025.39829000416 -0.193182150735 -1025.39969223717 -0.001402233003 -1025.41510052159 -0.015408284421 -1025.41686887882 -0.001768357233 -1025.41701262251 -0.000143743686 -1025.41702360269 -0.000010980182 -1025.41702687962 -0.000003276929 -1025.41706681648 -0.000039936861 -1025.41706691860 -0.000000102125 -1025.41706687284 0.000000045760 -1025.41706701358 -0.000000140732 -1025.41706701985 -0.000000006268 -1025.41706702000 -0.000000000157 -1025.41706702008 -0.000000000075 -1025.41706702009 -0.000000000011 -1025.41706702 17 1.021505351887e+03 -4.169154886071e+03 1.242384669382e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431354. IVT= 99856 IEndB= 99856 NGot= 4160749568 MDV= 4073483507 LenX= 4073483507 LenY= 4073456822 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749192 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337963. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.75D-15 1.52D-09 XBig12= 5.37D+02 1.73D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.75D-15 1.52D-09 XBig12= 1.13D+02 2.30D+00. 63 vectors produced by pass 2 Test12= 8.75D-15 1.52D-09 XBig12= 7.00D-01 1.75D-01. 63 vectors produced by pass 3 Test12= 8.75D-15 1.52D-09 XBig12= 1.06D-03 4.03D-03. 55 vectors produced by pass 4 Test12= 8.75D-15 1.52D-09 XBig12= 2.60D-07 4.86D-05. 13 vectors produced by pass 5 Test12= 8.75D-15 1.52D-09 XBig12= 2.90D-11 5.28D-07. 2 vectors produced by pass 6 Test12= 8.75D-15 1.52D-09 XBig12= 4.42D-15 6.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 322 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.406 5.929 159.618 0.007 -0.043 51.304 401.977 11.809 352.591 0.017 -0.116 76.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT603.900S 2017-04-27T08:20:02.000+02:00 -100.70602 -14.04583 -14.02712 -14.02186 -14.02098 -10.03789 -10.03334 -10.00445 -9.92915 -9.92096 -9.91734 -9.91662 -9.91631 -9.91497 -9.18505 -7.01096 -6.99766 -6.99603 -0.97166 -0.89013 -0.85788 -0.81779 -0.78693 -0.76601 -0.70567 -0.68525 -0.63021 -0.61608 -0.56300 -0.55343 -0.53088 -0.50616 -0.47737 -0.46731 -0.43277 -0.42762 -0.41001 -0.39965 -0.38532 -0.38141 -0.35662 -0.34898 -0.32624 -0.32069 -0.31479 -0.30969 -0.27243 -0.26437 -0.24131 -0.23578 -0.23337 -0.23273 -0.22979 -0.10624 -0.07352 -0.04457 -0.02465 -0.01587 0.04933 0.05012 0.09366 0.09727 0.10739 0.12395 0.12824 0.14382 0.15047 0.15777 0.17290 0.18013 0.20450 0.21144 0.22635 0.23028 0.23642 0.24763 0.27073 0.27287 0.28545 0.29078 0.29994 0.31716 0.32000 0.32318 0.32943 0.33732 0.34641 0.35135 0.37081 0.37550 0.38226 0.38251 0.38644 0.39838 0.40801 0.42131 0.42453 0.44183 0.45958 0.46166 0.47899 0.48513 0.51011 0.52542 0.54677 0.56163 0.56722 0.59095 0.59800 0.61402 0.62128 0.62514 0.65092 0.66576 0.69219 0.69785 0.70486 0.71443 0.72770 0.75318 0.76306 0.78284 0.84528 0.85726 0.89637 0.90789 0.91413 0.94993 0.95685 0.98683 1.01751 1.04885 1.09203 1.11838 1.12627 1.16890 1.19201 1.26931 1.29553 1.34088 1.36089 1.40623 1.48274 1.51367 5.87395 5.89680 5.90447 8.83776 22.28820 22.41273 22.42406 22.48944 22.54881 22.59139 22.67516 22.67733 22.76769 31.42501 31.47658 31.49679 31.55782 217.74381 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 Cl N N N N C C C C C C C C C H H H H H H H -0.003225 -0.099253 0.008382 0.015798 -0.571709 0.291446 0.048287 -0.346000 -0.338508 -0.227774 -0.229014 -0.222850 0.032540 -0.299672 0.271960 0.283893 0.230656 0.232929 0.232436 0.347373 0.342307 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl N N N N C C C C C C C C C -0.003225 -0.099253 0.008382 0.015798 0.117970 0.291446 0.048287 -0.074041 -0.054614 0.002882 0.003915 0.009586 0.032540 -0.299672 0.00000 -7.28401176e-01 1.53763248e+00 -2.73558735e-04 2.18405837e+02 5.92870311e+00 1.59618317e+02 6.87816350e-03 -4.32795084e-02 5.13039778e+01 -9.6150 -5.4263 -0.0020 -0.0017 -0.0015 3.7986 44.5696 80.2961 108.5116 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.5666 80.2960 108.5070 151.6081 182.4947 222.9409 227.9003 315.5453 323.2211 404.8994 410.2112 455.4329 529.2269 536.0317 562.3363 564.1517 614.9132 648.1053 649.9438 689.6134 705.1301 779.3519 802.9848 824.3208 866.8670 890.0084 945.3866 960.3922 989.8984 1001.1839 1005.6546 1012.2680 1025.7820 1076.6462 1113.3310 1173.4288 1181.4717 1221.2026 1245.4260 1312.9356 1368.5283 1389.8977 1414.8452 1447.2191 1461.2898 1491.8205 1522.6915 1588.0426 1610.3433 1620.9982 3129.8259 3143.2799 3157.2616 3169.8902 3176.1528 3549.3130 3707.3431 4.1721 6.1782 6.5481 10.7761 7.7788 5.5014 5.9804 4.9979 7.2474 2.8576 8.2779 3.6213 4.9839 1.2090 1.0638 8.4190 6.4890 7.7213 7.3048 5.1710 1.7930 2.7381 8.1050 4.7735 1.2446 12.3754 8.5135 1.4283 6.1507 1.3749 2.5209 1.3328 1.9811 1.6344 3.3623 1.0583 1.1365 7.1749 5.0445 1.3751 5.1647 7.9571 4.4174 2.8452 4.1345 3.4446 2.7505 6.3600 3.7757 2.1745 1.0856 1.0895 1.0943 1.0950 1.0993 1.0446 1.1059 0.0049 0.0235 0.0454 0.1459 0.1526 0.1611 0.1830 0.2932 0.4461 0.2760 0.8207 0.4425 0.8224 0.2047 0.1982 1.5787 1.4456 1.9109 1.8181 1.4489 0.5253 0.9799 3.0791 1.9111 0.5510 5.7756 4.4831 0.7762 3.5510 0.8120 1.5021 0.8046 1.2282 1.1162 2.4555 0.8585 0.9347 6.3044 4.6100 1.3966 5.6991 9.0567 5.2100 3.5110 5.2017 4.5168 3.7574 9.4500 5.7689 3.3664 6.2653 6.3425 6.4268 6.4828 6.5336 7.7536 8.9555 0.4478 2.1178 1.0198 0.5804 4.2908 0.4133 0.5959 13.0372 0.0167 0.0186 3.7642 0.6218 3.2999 281.5398 20.0635 10.7137 0.6246 5.4144 29.0821 14.5660 49.9702 73.7275 72.0218 0.0560 0.0049 0.1366 44.6655 4.8706 1.0592 0.0008 10.4084 0.6945 7.9141 4.9141 45.3983 0.3598 29.7822 28.3661 222.2770 9.0558 194.3822 41.5818 172.3253 175.5099 402.6290 239.4844 377.2871 0.8328 153.0651 374.3687 0.1556 14.7056 21.1691 8.7348 19.2634 146.1921 55.1984 17 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.11 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.03 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