Gaussian 09 GINC-KIMIK2100 CBGUSER 000148496 EM64L-G09RevD.01 23-Jul-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 200.1518999999999 0 1 AuxInfo=1/0/N:16,15,12,11,14,10,9,13,7,5,6,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s2;s6;s1s5s7;s4;s5;s6;s7;s3s9;s10s13;s11;s12s15;s2;s9;s10;s11;s12;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17398.inp" -scrdir="/scratch/" chk=000148496.chk nprocshared=8 mem=21GB #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 000148496 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 15 15 16 8 4 6 17 13 25 26 5 9 8 10 7 11 8 12 13 18 14 19 15 20 16 21 14 22 16 23 24 1.2241 1.4009 1.401 1.0115 1.4107 1.0113 1.0114 1.405 1.399 1.4865 1.3977 1.4048 1.399 1.4865 1.3979 1.396 1.0882 1.3945 1.0863 1.3962 1.0873 1.3943 1.0863 1.3947 1.0872 1.3947 1.0863 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 6 13 13 25 2 2 5 4 4 8 2 2 7 6 6 8 1 1 5 4 4 13 5 5 14 6 6 15 7 7 16 3 3 9 10 10 13 11 11 16 12 12 15 2 2 2 3 3 3 4 4 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 15 15 15 16 16 16 6 17 17 25 26 26 5 9 9 8 10 10 7 11 11 8 12 12 5 7 7 13 18 18 14 19 19 15 20 20 16 21 21 9 14 14 13 22 22 16 23 23 15 24 24 123.5212 118.2529 118.226 120.0408 120.0352 119.924 120.0349 120.9836 118.9815 118.8923 120.7528 120.3548 120.0405 120.9765 118.983 118.8926 120.756 120.3514 120.69 120.6915 118.6185 120.3414 119.7325 119.9261 119.5595 121.384 119.0565 120.3379 120.4444 119.2177 119.5563 121.3862 119.0575 119.9228 119.8861 120.1911 120.1737 119.2151 120.6112 120.1884 119.8963 119.9153 120.1784 119.9268 119.8948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 6 6 17 17 4 4 17 17 25 25 26 26 2 2 9 9 2 2 5 5 4 4 10 10 4 4 8 8 2 2 11 11 2 2 7 7 6 6 12 12 6 6 8 8 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 3 3 9 9 11 11 23 23 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 4 4 4 4 6 6 6 6 13 13 13 13 5 5 5 5 9 9 9 9 8 8 8 8 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 5 9 5 9 7 11 7 11 9 14 9 14 8 10 8 10 13 18 13 18 1 7 1 7 14 19 14 19 8 12 8 12 15 20 15 20 1 5 1 5 16 21 16 21 3 14 3 14 13 22 13 22 16 23 16 23 15 24 15 24 10 22 10 22 12 24 12 24 -0.0213 179.9554 179.965 -0.0584 0.0309 -179.9409 -179.9554 0.0728 -0.0482 179.9615 -179.9576 0.0521 -0.0041 179.9811 -179.9812 0.004 -179.976 0.0183 0.0008 179.9952 -179.9441 0.0189 0.0707 -179.9664 -0.0045 -179.9995 179.9805 -0.0145 -0.0142 -179.9857 179.9581 -0.0134 179.9806 -0.0151 0.0085 -179.9871 179.9532 -0.0097 -0.0752 179.9618 0.0092 179.9962 -179.9619 0.0251 -179.9954 -0.0051 0.0102 -179.9994 0.0002 179.9987 179.9953 -0.0062 0.0004 179.9928 179.9961 -0.0115 -0.0001 179.9953 -179.9874 0.008 179.9949 -0.0035 0.0046 -179.9938 -0.0047 179.9999 -179.9971 0.0074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6197 LenP2D= 21280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.70D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01106 0.01550 0.01551 0.01649 0.01679 0.01707 0.01829 0.01838 0.01956 0.01968 0.01977 0.02120 0.02121 0.02127 0.02129 0.02137 0.02140 0.02149 0.02152 0.02153 0.02160 0.02162 0.03560 0.09998 0.15822 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16018 0.16028 0.20085 0.22076 0.22534 0.22812 0.23458 0.23625 0.24194 0.24551 0.24972 0.25000 0.25085 0.29774 0.33235 0.35022 0.35083 0.35142 0.35189 0.35244 0.35247 0.35348 0.38882 0.40009 0.41428 0.42018 0.42332 0.43350 0.43886 0.44599 0.45377 0.45515 0.45730 0.45754 0.45772 0.45990 0.46082 0.46191 0.46477 0.49806 0.81847 RFO step: Lambda=-1.95494638D-06. 1 2 3 0.00138689 0.00000329 0.00000000 0.00000264 0.00000042 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.41988 2.64333 2.64439 1.92935 2.62941 1.91964 1.91965 2.70652 2.67752 2.78813 2.68849 2.70114 2.68861 2.81316 2.68226 2.67706 2.07452 2.63589 2.06980 2.65496 2.07363 2.65394 2.06980 2.71397 2.07149 2.68777 2.07084 2.06866 2.14997 2.06889 2.06433 2.11699 2.10363 2.06257 2.07886 2.09397 2.11036 2.12184 2.05693 2.10441 2.08766 2.09886 2.09667 2.10964 2.07448 2.09906 2.13933 2.12541 2.01840 2.09643 2.09358 2.09318 2.12758 2.03872 2.11688 2.09095 2.09245 2.09979 2.11407 2.04078 2.12833 2.11096 2.09037 2.08186 2.09321 2.10532 2.08466 2.10456 2.08511 2.09352 2.08564 2.10281 2.09473 0.00103 -3.14014 3.14134 0.00017 -0.00098 3.14014 -3.14129 -0.00017 -0.00010 3.14157 -3.14152 0.00015 0.00126 -3.14081 -3.14076 0.00035 3.14093 -0.00045 -0.00023 3.14157 -3.13579 -0.00331 0.00630 3.13877 -0.00027 -3.14150 3.14085 -0.00038 -0.00133 3.14084 3.14073 -0.00029 -3.14094 0.00041 0.00018 3.14153 3.13589 0.00334 -0.00628 -3.13884 0.00023 3.14147 -3.14080 0.00044 -3.14151 0.00001 -0.00013 3.14140 0.00006 -3.14143 3.14128 -0.00021 0.00000 3.14150 -3.14135 0.00014 -0.00006 3.14145 -3.14128 0.00023 -3.14159 -0.00010 0.00007 3.14156 -0.00006 -3.14157 -3.14156 0.00012 0.00002 -0.00001 0.00001 -0.00001 0.00009 0.00000 -0.00001 -0.00007 0.00010 0.00010 -0.00004 -0.00002 0.00002 0.00002 -0.00002 -0.00007 0.00000 0.00008 -0.00003 0.00002 0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00003 -0.00002 -0.00001 -0.00005 0.00007 -0.00002 0.00002 -0.00003 0.00001 -0.00004 0.00004 0.00000 -0.00003 0.00000 0.00004 -0.00004 0.00000 0.00003 -0.00008 0.00006 0.00002 -0.00002 0.00002 0.00000 -0.00005 0.00006 -0.00001 0.00002 -0.00005 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00002 0.00003 0.00000 -0.00004 -0.00004 -0.00006 0.00001 -0.00001 0.00004 0.00006 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00004 -0.00005 -0.00003 0.00003 0.00002 0.00002 0.00000 -0.00022 0.00016 -0.00024 0.00014 0.00002 0.00000 0.00004 0.00002 0.00007 0.00004 0.00005 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00021 -0.00016 0.00024 -0.00014 -0.00002 0.00001 -0.00005 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00007 -0.00007 0.00011 -0.00019 0.00003 0.00001 0.00035 -0.00009 -0.00028 0.00000 0.00027 0.00003 -0.00004 0.00004 0.00046 0.00001 -0.00014 0.00019 0.00005 0.00002 0.00004 0.00018 0.00020 -0.00004 0.00000 0.00011 -0.00005 -0.00002 0.00005 -0.00003 0.00015 0.00009 -0.00024 -0.00022 0.00008 0.00014 0.00054 -0.00045 -0.00009 -0.00014 0.00013 0.00001 0.00043 -0.00028 -0.00015 0.00044 0.00017 -0.00059 0.00012 0.00010 -0.00022 0.00054 -0.00045 -0.00009 0.00004 -0.00013 0.00009 0.00040 -0.00045 0.00005 -0.00022 0.00044 -0.00022 -0.00013 -0.00007 0.00020 0.00013 -0.00034 0.00021 -0.00029 -0.00010 0.00039 -0.00085 -0.00127 0.00018 -0.00024 0.00080 0.00125 -0.00022 0.00023 -0.00004 -0.00008 0.00003 -0.00001 -0.00111 -0.00070 -0.00068 -0.00028 0.00059 0.00041 0.00016 -0.00002 -0.00501 0.00287 -0.00542 0.00245 0.00023 -0.00007 0.00064 0.00033 0.00118 0.00068 0.00073 0.00023 -0.00059 -0.00037 -0.00014 0.00008 0.00491 -0.00289 0.00542 -0.00239 -0.00020 0.00010 -0.00069 -0.00039 -0.00003 0.00001 0.00015 0.00019 -0.00007 -0.00015 0.00025 0.00017 0.00000 0.00008 -0.00022 -0.00014 0.00006 0.00012 -0.00025 -0.00019 -0.00001 0.00006 -0.00005 0.00002 0.00004 -0.00002 -0.00004 -0.00010 0.00012 0.00011 0.00010 -0.00017 0.00029 -0.00004 -0.00002 -0.00054 0.00015 0.00033 0.00002 -0.00042 -0.00004 -0.00004 -0.00004 -0.00072 -0.00003 0.00013 -0.00028 -0.00010 -0.00004 -0.00011 -0.00026 -0.00023 0.00004 0.00002 -0.00016 0.00006 0.00001 -0.00007 0.00005 -0.00018 -0.00014 0.00032 0.00031 -0.00013 -0.00018 -0.00080 0.00066 0.00014 0.00020 -0.00019 -0.00001 -0.00065 0.00042 0.00023 -0.00064 -0.00027 0.00092 -0.00019 -0.00016 0.00035 -0.00082 0.00061 0.00021 -0.00007 0.00018 -0.00011 -0.00060 0.00062 -0.00002 0.00036 -0.00067 0.00031 0.00022 0.00013 -0.00035 -0.00018 0.00052 -0.00034 0.00044 0.00018 -0.00061 -0.00021 -0.00021 0.00005 0.00005 0.00020 0.00023 -0.00005 -0.00002 0.00008 0.00004 -0.00004 -0.00008 -0.00018 -0.00009 -0.00018 -0.00009 0.00008 0.00004 0.00008 0.00004 -0.00098 0.00053 -0.00107 0.00044 0.00004 -0.00002 0.00013 0.00006 0.00019 0.00010 0.00016 0.00007 -0.00008 -0.00005 -0.00005 -0.00002 0.00096 -0.00053 0.00105 -0.00043 -0.00004 0.00003 -0.00013 -0.00007 -0.00005 -0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00009 0.00005 0.00000 0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00008 -0.00004 0.00000 0.00004 -0.00004 0.00001 0.00003 0.00000 0.00001 -0.00003 0.00009 0.00004 0.00004 -0.00006 0.00010 -0.00001 -0.00001 -0.00019 0.00006 0.00005 0.00002 -0.00015 -0.00001 -0.00007 0.00000 -0.00026 -0.00001 0.00000 -0.00009 -0.00006 -0.00002 -0.00007 -0.00008 -0.00004 0.00001 0.00002 -0.00006 0.00001 0.00000 -0.00002 0.00002 -0.00003 -0.00005 0.00008 0.00009 -0.00005 -0.00004 -0.00026 0.00021 0.00005 0.00006 -0.00006 0.00000 -0.00022 0.00014 0.00008 -0.00020 -0.00010 0.00033 -0.00007 -0.00006 0.00013 -0.00028 0.00016 0.00012 -0.00003 0.00005 -0.00002 -0.00020 0.00017 0.00003 0.00015 -0.00023 0.00009 0.00009 0.00006 -0.00015 -0.00005 0.00018 -0.00013 0.00015 0.00007 -0.00022 -0.00106 -0.00147 0.00022 -0.00020 0.00100 0.00148 -0.00027 0.00020 0.00004 -0.00003 -0.00001 -0.00008 -0.00129 -0.00079 -0.00086 -0.00037 0.00066 0.00045 0.00024 0.00002 -0.00598 0.00339 -0.00649 0.00289 0.00028 -0.00010 0.00076 0.00039 0.00137 0.00077 0.00089 0.00030 -0.00066 -0.00042 -0.00019 0.00006 0.00587 -0.00342 0.00647 -0.00282 -0.00023 0.00013 -0.00082 -0.00046 -0.00008 0.00000 0.00014 0.00021 -0.00005 -0.00017 0.00034 0.00022 0.00000 0.00010 -0.00025 -0.00015 0.00005 0.00015 -0.00033 -0.00024 -0.00002 0.00010 -0.00009 0.00003 0.00007 -0.00003 -0.00003 -0.00013 2.41997 2.64336 2.64443 1.92929 2.62951 1.91963 1.91964 2.70633 2.67758 2.78818 2.68851 2.70099 2.68860 2.81309 2.68225 2.67681 2.07450 2.63589 2.06972 2.65490 2.07361 2.65387 2.06972 2.71394 2.07150 2.68779 2.07079 2.06867 2.14996 2.06887 2.06435 2.11696 2.10358 2.06265 2.07895 2.09392 2.11032 2.12158 2.05714 2.10447 2.08772 2.09880 2.09667 2.10942 2.07462 2.09914 2.13914 2.12531 2.01873 2.09636 2.09351 2.09331 2.12730 2.03888 2.11700 2.09092 2.09250 2.09977 2.11387 2.04095 2.12836 2.11110 2.09014 2.08195 2.09330 2.10538 2.08451 2.10451 2.08529 2.09339 2.08579 2.10288 2.09451 -0.00003 3.14157 3.14156 -0.00003 0.00002 -3.14157 -3.14156 0.00003 -0.00005 3.14153 -3.14152 0.00006 -0.00003 3.14158 3.14156 -0.00002 -3.14159 -0.00001 0.00001 -3.14159 3.14142 0.00008 -0.00019 -3.14153 0.00001 3.14159 -3.14157 0.00001 0.00004 -3.14157 -3.14156 0.00002 3.14158 -0.00001 -0.00001 3.14159 -3.14143 -0.00009 0.00019 3.14153 -0.00001 -3.14159 3.14157 -0.00002 -3.14159 0.00001 0.00001 -3.14158 0.00001 3.14159 -3.14157 0.00001 0.00000 -3.14159 3.14158 0.00000 -0.00001 -3.14159 3.14157 -0.00001 3.14158 0.00000 -0.00002 3.14159 0.00001 3.14159 -3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000056 0.007841 0.001387 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.648337e-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 R23 R24 R25 R26 R27 R28 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 15 15 16 8 4 6 17 13 25 26 5 9 8 10 7 11 8 12 13 18 14 19 15 20 16 21 14 22 16 23 24 1.2805 1.3988 1.3994 1.021 1.3914 1.0158 1.0158 1.4322 1.4169 1.4754 1.4227 1.4294 1.4228 1.4887 1.4194 1.4166 1.0978 1.3949 1.0953 1.4049 1.0973 1.4044 1.0953 1.4362 1.0962 1.4223 1.0958 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 6 13 13 25 2 2 5 4 4 8 2 2 7 6 6 8 1 1 5 4 4 13 5 5 14 6 6 15 7 7 16 3 3 9 10 10 13 11 11 16 12 12 15 2 2 2 3 3 3 4 4 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 15 15 15 16 16 16 6 17 17 25 26 26 5 9 9 8 10 10 7 11 11 8 12 12 5 7 7 13 18 18 14 19 19 15 20 20 16 21 21 9 14 14 13 22 22 16 23 23 15 24 24 123.184 118.5387 118.2772 121.2943 120.5293 118.1764 119.1097 119.9754 120.9149 121.5726 117.8533 120.5741 119.614 120.2557 120.1302 120.8735 118.8592 120.2674 122.5748 121.7772 115.6459 120.1167 119.9531 119.9301 121.9013 116.8102 121.2886 119.8026 119.8884 120.309 121.1273 116.9283 121.9443 120.9489 119.7692 119.2819 119.9319 120.6259 119.4421 120.5823 119.4679 119.9498 119.4984 120.4822 120.0194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 6 6 17 17 4 4 17 17 25 25 26 26 2 2 9 9 2 2 5 5 4 4 10 10 4 4 8 8 2 2 11 11 2 2 7 7 6 6 12 12 6 6 8 8 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 3 3 9 9 11 11 23 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 4 4 4 4 6 6 6 6 13 13 13 13 5 5 5 5 9 9 9 9 8 8 8 8 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 5 9 5 9 7 11 7 11 9 14 9 14 8 10 8 10 13 18 13 18 1 7 1 7 14 19 14 19 8 12 8 12 15 20 15 20 1 5 1 5 16 21 16 21 3 14 3 14 13 22 13 22 16 23 16 23 15 24 15 24 10 22 10 22 12 24 12 0.0588 180.0832 179.9853 0.0097 -0.0563 -180.0832 -179.9829 -0.0098 -0.0056 179.9986 -179.9957 0.0085 0.0721 180.0447 180.0475 0.0201 -180.0378 -0.026 -0.013 -180.0012 180.3326 -0.1898 0.3607 -180.1617 -0.0154 180.0053 -180.0425 -0.0218 -0.076 -180.0433 -180.0492 -0.0164 180.0372 0.0235 0.0101 179.9964 -180.3266 0.1912 -0.3598 180.158 0.013 -180.0072 180.0456 0.0254 -179.9954 0.0005 -0.0072 -180.0113 0.0034 180.0094 -180.0182 -0.0122 -0.0001 -180.0055 180.0137 0.0083 -0.0032 -180.0081 180.018 0.0132 180.0002 -0.0057 0.0043 179.9984 -0.0034 180.0015 -179.998 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:16,15,12,11,14,10,9,13,7,5,6,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s2;s6;s1s5s7;s4;s5;s6;s7;s3s9;s10s13;s11;s12s15;s2;s9;s10;s11;s12;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.049899 0.000000 6.400982 4.866457 0.000000 3.604968 1.400910 3.712276 0.000000 2.359178 2.430383 4.195741 1.404960 0.000000 3.604815 1.400979 6.148159 2.468403 2.878220 0.000000 2.359138 2.430401 6.517741 2.878304 2.556576 1.404834 0.000000 1.224116 2.825784 5.682214 2.490354 1.486526 2.490194 1.486462 0.000000 4.771799 2.436757 2.429701 1.399042 2.415782 3.739580 4.276989 3.771388 0.000000 2.821824 3.712750 3.705397 2.436350 1.397722 4.275934 3.839677 2.502675 2.797631 0.000000 4.771594 2.436653 7.301517 3.739425 4.276813 1.398953 2.415615 3.771164 4.872254 5.674442 0.000000 2.821800 3.712924 7.899979 4.276162 3.839797 2.436404 1.397866 2.502700 5.674762 5.002688 2.797632 0.000000 5.014198 3.710903 1.410668 2.424721 2.785074 4.892943 5.144268 4.271549 1.395989 2.417637 6.131801 6.515473 0.000000 4.214165 4.204945 2.428131 2.804087 2.412766 5.107032 4.969057 3.778461 2.419124 1.394517 6.466307 6.234597 1.394692 0.000000 5.014005 3.710985 8.555108 4.892977 5.144217 2.424756 2.784971 4.271382 6.131984 6.515279 1.396168 2.417499 7.317162 7.480148 0.000000 4.213949 4.204999 8.815668 5.107068 4.968981 2.804072 2.412688 3.778277 6.466462 6.234387 2.419215 1.394328 7.480140 7.380927 1.394656 0.000000 5.061419 1.011520 4.948382 2.080212 3.333528 2.079992 3.333329 3.837304 2.618171 4.512180 2.617605 4.512042 4.006556 4.773264 4.006182 4.772923 0.000000 5.725921 2.672231 2.657319 2.156794 3.404123 4.071982 4.893163 4.644959 1.088242 3.885863 4.972894 6.267174 2.156116 3.404072 6.325413 6.874418 2.420052 0.000000 2.556922 4.598939 4.570090 3.427717 2.171394 4.931941 4.211867 2.737803 3.883748 1.086260 6.316992 5.164030 3.394958 2.143836 6.985903 6.496006 5.470018 4.971944 0.000000 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20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.71468 -14.04567 -14.01441 -9.95795 -9.95764 -9.95704 -9.95620 -9.90892 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13241 0.85928 0.96682 0.84406 1.33685 1.07902 0.99764 0.45308 0.20281 0.35854 1.15903 0.83121 0.81446 0.76131 0.96844 0.98598 1.19063 0.12232 0.19117 0.47524 1.15903 0.83141 0.81020 0.76120 0.95108 0.97428 1.22726 0.20332 0.21321 0.57622 1.17433 0.81382 0.76492 0.29082 0.87458 0.92847 0.79489 -0.05892 -0.09665 0.18406 1.17420 0.81381 0.74582 0.44078 0.92327 0.90082 0.84103 -0.05574 -0.18137 0.25032 1.17432 0.81383 0.76512 0.29438 0.85257 0.94888 0.80114 0.00116 -0.09771 0.18651 1.17425 0.81377 0.75133 0.43732 0.93281 0.90478 0.81404 -0.06233 -0.17328 0.24120 1.17446 0.81365 0.78297 0.31702 0.93786 0.87840 0.71855 0.05071 0.09668 0.18051 1.17416 0.81412 0.73312 0.53704 0.90736 0.91838 0.86709 0.17286 0.20744 0.29057 1.17436 0.81398 0.75498 0.55585 0.92214 0.97120 0.72969 0.05511 0.18405 0.21374 1.17428 0.81409 0.74574 0.51680 0.91935 0.93174 0.80490 0.05064 0.18586 0.26471 1.17436 0.81398 0.75539 0.54869 0.92228 0.97107 0.73382 0.04377 0.18759 0.21360 1.17443 0.81402 0.77257 0.29140 0.85427 0.94133 0.77442 -0.13240 -0.25302 0.17286 1.17425 0.81409 0.74116 0.55030 0.93957 0.90475 0.82038 0.21937 0.04649 0.26917 1.17440 0.81410 0.75803 0.52072 0.93483 0.93592 0.74808 0.07463 0.02409 0.23574 1.17434 0.81412 0.75130 0.52452 0.94467 0.91896 0.77298 0.14290 -0.03386 0.25044 0.50109 0.19986 0.51921 0.25691 0.51383 0.20775 0.52004 0.24834 0.51394 0.20499 0.51871 0.25168 0.51998 0.24679 0.52010 0.24439 0.49799 0.19800 0.49672 0.19373 -3.0032 -5.8820 -0.0044 6.6043 -61.8609 -86.5479 -98.7723 1.2311 0.0148 -0.0104 20.5328 -4.1542 -16.3786 1.2311 0.0148 -0.0104 -83.8012 -55.0509 0.0254 -17.1219 -16.1750 -0.1517 5.1615 6.6706 -0.0056 -0.0138 -2948.5776 -996.4311 -106.1574 89.6252 0.4797 2.1710 -0.0789 -0.0102 0.0193 -687.7030 -779.0082 -203.2536 0.0830 0.0098 -1.0481 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:16,15,12,11,14,10,9,13,7,5,6,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s2;s6;s1s5s7;s4;s5;s6;s7;s3s9;s10s13;s11;s12s15;s2;s9;s10;s11;s12;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.165944 0.000000 6.498698 4.881455 0.000000 3.712493 1.398789 3.732930 0.000000 2.418903 2.440719 4.254840 1.432227 0.000000 3.708220 1.399353 6.160985 2.461195 2.862574 0.000000 2.421507 2.445023 6.527648 2.872188 2.508823 1.429379 0.000000 1.280548 2.885422 5.730123 2.537893 1.475414 2.538313 1.488661 0.000000 4.896380 2.438157 2.443432 1.416882 2.478707 3.742286 4.288617 3.835924 0.000000 2.892201 3.723475 3.716105 2.445262 1.422689 4.284078 3.830633 2.517195 2.825181 0.000000 4.891929 2.447185 7.326208 3.750075 4.285072 1.422752 2.471639 3.839862 4.882992 5.705988 0.000000 2.881725 3.731406 7.936151 4.290883 3.822781 2.452809 1.419390 2.522068 5.706753 5.031994 2.828662 0.000000 5.136617 3.732148 1.391425 2.455346 2.863530 4.916018 5.168400 4.338893 1.416642 2.450988 6.166961 6.568152 0.000000 4.286704 4.228918 2.446023 2.830153 2.463139 5.125695 4.971447 3.807119 2.461642 1.394855 6.505669 6.270218 1.436173 0.000000 5.114477 3.725778 8.586962 4.907233 5.145920 2.446432 2.838580 4.327217 6.151272 6.550697 1.404943 2.441808 7.361146 7.522888 0.000000 4.285624 4.235065 8.862524 5.133056 4.967628 2.835722 2.459259 3.817723 6.505422 6.274602 2.455636 1.404404 7.541080 7.429304 1.422305 0.000000 5.186903 1.020966 4.965039 2.088912 3.359825 2.086675 3.360366 3.906386 2.615432 4.530693 2.620729 4.536144 4.024987 4.804951 4.017453 4.805936 0.000000 5.859726 2.676583 2.690847 2.183101 3.470805 4.075144 4.912098 4.718720 1.097788 3.922968 4.974374 6.298344 2.182636 3.459730 6.336310 6.910031 2.412294 0.000000 2.534359 4.587830 4.617009 3.423673 2.151599 4.905389 4.153606 2.683195 3.920040 1.095294 6.314490 5.142002 3.455299 2.175359 6.980295 6.486042 5.472434 5.017776 0.000000 5.856818 2.686992 7.373860 4.084856 4.911805 2.187297 3.464965 4.722939 4.976955 6.298927 1.097317 3.925980 6.352997 6.913889 2.175780 3.451334 2.420668 4.823399 7.028106 0.000000 2.518080 4.591809 8.382618 4.907265 4.140750 3.428331 2.149989 2.683631 6.311113 5.137698 3.923380 1.095292 6.992829 6.475234 3.450025 2.190835 5.474880 7.024011 5.011612 5.020650 0.000000 4.951071 5.325096 2.677847 3.926322 3.456130 6.198706 5.952567 4.685601 3.451782 2.169126 7.588815 7.195131 2.193607 1.096187 8.574659 8.409765 5.884767 4.362512 2.522136 8.009972 7.294738 0.000000 6.188988 4.609235 9.490299 5.874121 6.211726 3.437855 3.934423 5.423058 7.046872 7.623980 2.165527 3.434746 8.313007 8.556477 1.095844 2.186340 4.724866 7.116665 8.073794 2.497813 4.361633 9.619921 0.000000 4.949845 5.329743 9.926988 6.204815 5.947791 3.930394 3.451582 4.695896 7.587415 7.199722 3.444152 2.174956 8.592158 8.408955 2.186136 1.094688 5.884094 8.004646 7.306487 4.351521 2.539259 9.357182 2.517061 0.000000 7.215098 5.018926 1.015831 4.077437 4.868628 6.379146 6.946204 6.329083 2.670254 4.550319 7.411333 8.365592 2.106269 3.376406 8.740162 9.169942 4.892699 2.484317 5.517064 7.307480 8.915922 3.691972 9.569130 10.254770 0.000000 6.913432 5.782957 1.015836 4.550484 4.842302 7.008296 7.240761 6.295521 3.363982 4.032897 8.229172 8.625503 2.098572 2.646740 9.450584 9.633879 5.938470 3.703190 4.766034 8.333075 8.977323 2.442540 10.385892 10.678211 1.743087 0.000000 1.3156788 0.3384050 0.2691717 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6194 LenP2D= 21200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.94D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -684.977060086390 -684.947487395603 0.029572690787 -685.145312202475 -0.197824806871 -685.197210521647 -0.051898319172 -685.249791163243 -0.052580641596 -685.252121799004 -0.002330635761 -685.252861678031 -0.000739879027 -685.252933757489 -0.000072079458 -685.252939092448 -0.000005334959 -685.253069186384 -0.000130093935 -685.253069352729 -0.000000166345 -685.253069456915 -0.000000104186 -685.253069524450 -0.000000067535 -685.253069534988 -0.000000010539 -685.253069535191 -0.000000000202 -685.253069535266 -0.000000000075 -685.253069535283 -0.000000000017 -685.253069535 17 6.826456207098e+02 -3.586107326044e+03 1.223339945979e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773297. IVT= 118322 IEndB= 118322 NGot= 2818572288 MDV= 2685763772 LenX= 2685763772 LenY= 2685730931 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18153935e+00 -2.31417047e+00 -1.74787339e-03 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.008157660 0.077902578 -0.000012013 -0.000299865 0.007113033 0.000020484 0.014978313 0.006860771 -0.000006006 0.002301120 -0.010433202 -0.000028253 0.034068802 0.009171588 -0.000030737 -0.009801286 -0.007322849 -0.000029494 -0.021808484 0.010221005 -0.000038378 -0.010637552 -0.051443396 0.000092024 0.005060432 -0.015843278 0.000018326 -0.016126960 -0.001596576 -0.000005853 0.006615486 -0.015003863 0.000017207 0.010291870 0.001640247 -0.000012173 -0.029255105 -0.025308890 0.000017877 0.000569281 0.027467703 -0.000005551 0.000645328 -0.011806294 0.000018464 0.010609303 0.012547893 -0.000000153 -0.000529860 -0.007766796 -0.000008441 -0.001221784 -0.006630385 0.000000912 0.006495311 0.004411067 0.000003307 -0.001636254 -0.007008137 0.000002213 -0.006105075 0.005861249 0.000005738 -0.006079748 0.001937607 -0.000005646 0.004471569 -0.004518433 -0.000010615 0.005633654 0.002379452 -0.000003256 -0.002725534 -0.003268488 0.000001037 -0.003670622 0.000436396 -0.000001018 0.077902578 0.014016910 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -685.265384667320 -685.265417431842 -0.000032764522 -685.265408518286 0.000008913556 -685.265418500144 -0.000009981858 -685.265418744627 -0.000000244483 -685.265418808268 -0.000000063642 -685.265418809717 -0.000000001449 -685.265418809778 -0.000000000061 -685.265418809756 0.000000000022 -685.265418810 9 6.818449445606e+02 -3.565418679251e+03 1.213467190882e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773297. IVT= 118322 IEndB= 118322 NGot= 2818572288 MDV= 2685763772 LenX= 2685763772 LenY= 2685730931 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.714012 -14.050649 -14.023197 -9.966185 -9.963617 -9.961650 -9.960530 -9.914407 -9.913571 -9.909323 -9.908644 -9.905285 -9.904295 -9.903224 -9.902815 -9.902340 -0.909874 -0.895890 -0.855096 -0.780784 -0.761425 -0.701924 -0.696026 -0.673085 -0.661635 -0.593017 -0.581446 -0.560652 -0.547238 -0.510318 -0.500805 -0.492273 -0.474195 -0.444027 -0.431163 -0.410791 -0.398926 -0.390049 -0.389940 -0.383415 -0.382722 -0.354329 -0.345773 -0.337552 -0.321418 -0.317107 -0.312495 -0.309514 -0.298526 -0.261649 -0.234868 -0.223397 -0.187433 -0.179247 -0.177199 -0.077178 -0.043340 -0.029429 -0.013697 0.029986 0.041663 0.048598 0.088487 0.097055 0.099285 0.099656 0.131147 0.136326 0.144493 0.148894 0.160757 0.165181 0.172460 0.184151 0.203060 0.204739 0.219304 0.223236 0.227691 0.233673 0.256201 0.258646 0.269782 0.276288 0.280612 0.286612 0.290822 0.306658 0.311770 0.319964 0.321362 0.331894 0.335125 0.345170 0.361966 0.363385 0.366971 0.371453 0.371727 0.374794 0.389051 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1.524515 1.544690 1.281413 1.409743 1.417803 1.516076 1.446330 1.376607 1.537403 1.454751 1.080961 1.251074 1.388390 1.565173 1.066185 1.797745 1.430018 1.516018 1.494158 1.142012 1.761981 1.323121 1.159975 1.373258 1.492075 1.656879 2.355667 1.663983 1.486900 1.512018 1.688039 1.767755 1.245965 1.297233 1.295475 1.267279 1.784241 1.379482 1.188861 1.200781 1.372238 2.051077 1.612087 1.336140 1.524846 1.614823 1.080776 1.539575 1.197341 1.536186 1.626796 1.674859 1.241948 1.037383 1.360150 1.724319 1.305199 1.651550 1.503347 1.399613 1.621290 1.375542 1.828454 2.257529 1.353399 1.961858 1.972360 1.460563 1.779584 2.191579 1.512518 1.811398 2.016620 1.513554 1.638395 1.939077 2.134901 1.514797 2.278758 2.243201 2.287932 2.469758 1.623332 1.501508 2.178824 1.657391 2.483260 2.175689 1.799843 2.597884 1.548892 2.279775 2.216091 2.276510 3.025622 2.904194 1.946503 3.080396 2.065830 2.664805 3.005644 2.615795 2.472107 2.547723 2.898771 2.607183 2.530517 2.173592 2.646835 2.847001 3.120142 2.625696 2.822552 2.923884 2.871880 2.887110 2.856058 2.911927 2.836163 2.846828 2.940938 2.946578 2.652906 2.646637 2.631672 2.990479 2.887189 2.638484 2.728598 2.736857 2.838207 3.362400 3.119327 2.919546 3.956973 5.209013 57.413299 57.407560 57.412646 57.406464 57.403374 57.406392 57.406874 57.397869 57.400607 57.401159 57.391359 57.382764 57.382328 80.070973 80.070588 105.843644 6.818449445606D+02 PT801S 2017-07-23T01:03:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N C C C C C C C C C C C C C H H H H H H H H H H -0.230503 -0.499794 -0.707214 0.329670 0.147062 0.259781 0.166107 0.049181 -0.622133 -0.375117 -0.408103 -0.364552 0.590121 -0.479526 -0.220539 -0.260376 0.299043 0.223886 0.278418 0.231617 0.281069 0.229610 0.233228 0.235511 0.304005 0.309547 0.00000 -9.96165 -9.96053 -9.91441 -9.91357 -9.90932 -9.90864 -9.90529 -9.90429 -9.90322 -9.90282 -9.90234 -0.90987 -0.89589 -0.85510 -0.78078 -0.76143 -0.70192 -0.69603 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.71401 -14.05065 -14.02320 -9.96619 -9.96362 -9.96165 -9.96053 -9.91441 -9.91357 -9.90932 -9.90864 -9.90529 -9.90429 -9.90322 -9.90282 -9.90234 -0.90987 -0.89589 -0.85510 -0.78078 -0.76143 -0.70192 -0.69603 -0.67309 -0.66164 -0.59302 -0.58145 -0.56065 -0.54724 -0.51032 -0.50080 -0.49227 -0.47419 -0.44403 -0.43116 -0.41079 -0.39893 -0.39005 -0.38994 -0.38342 -0.38272 -0.35433 -0.34577 -0.33755 -0.32142 -0.31711 -0.31250 -0.30951 -0.29853 -0.26165 -0.23487 -0.22340 -0.18743 -0.17925 -0.17720 -0.07718 -0.04334 -0.02943 -0.01370 0.02999 0.04166 0.04860 0.08849 0.09705 0.09929 0.09966 0.13115 0.13633 0.14449 0.14889 0.16076 0.16518 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176 177 178 179 180 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13252 0.85920 0.97085 0.86638 1.32624 1.03620 1.00707 0.46648 0.22779 0.37699 1.15906 0.83119 0.81642 0.76255 0.97254 0.98487 1.18031 0.12540 0.19500 0.47076 1.15903 0.83141 0.81121 0.75898 0.95728 0.97737 1.22102 0.19850 0.21983 0.56381 1.17438 0.81383 0.76434 0.33108 0.86862 0.91660 0.78871 -0.06313 -0.11463 0.18497 1.17425 0.81385 0.74392 0.46378 0.92020 0.88587 0.83726 -0.06815 -0.19151 0.25694 1.17437 0.81385 0.76364 0.33707 0.84576 0.93694 0.79555 0.00240 -0.10902 0.18914 1.17430 0.81381 0.74911 0.46522 0.92797 0.89088 0.80745 -0.07004 -0.18722 0.24658 1.17451 0.81372 0.77894 0.33994 0.92899 0.86340 0.71408 0.06479 0.07963 0.19512 1.17419 0.81417 0.73126 0.55257 0.89385 0.90844 0.86937 0.18409 0.19262 0.29955 1.17440 0.81398 0.75525 0.56570 0.91664 0.96702 0.72282 0.04822 0.17930 0.21516 1.17432 0.81412 0.74521 0.53118 0.90999 0.92183 0.80337 0.05626 0.17136 0.27017 1.17439 0.81400 0.75540 0.56430 0.91341 0.96712 0.72637 0.04472 0.18259 0.21701 1.17446 0.81407 0.77154 0.31869 0.85341 0.93155 0.76381 -0.12466 -0.24779 0.17732 1.17430 0.81413 0.74073 0.56258 0.93553 0.88616 0.81852 0.20952 0.05566 0.27429 1.17444 0.81413 0.75780 0.53731 0.92858 0.92552 0.74201 0.07074 0.02145 0.24009 1.17438 0.81416 0.75050 0.54023 0.93885 0.90591 0.77030 0.14077 -0.02327 0.25407 0.49660 0.20126 0.51450 0.26559 0.50967 0.21493 0.51518 0.25848 0.50955 0.21177 0.51448 0.26351 0.51578 0.25678 0.51556 0.25309 0.49533 0.19627 0.49442 0.19150 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N C C C C C C C C C C C C C H H H H H H H H H H -0.269724 -0.498090 -0.698421 0.335240 0.163589 0.250311 0.181953 0.046892 -0.620127 -0.358494 -0.397792 -0.359325 0.567598 -0.471414 -0.212056 -0.265909 0.302146 0.219917 0.275404 0.226338 0.278688 0.222011 0.227437 0.231352 0.308404 0.314073 0.00000 -1.39387140e+00 -2.56507818e+00 -6.57554341e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5429 -6.5198 -0.0017 7.4202 -59.3958 -87.8216 -99.4855 1.6556 -0.0075 -0.0159 22.8385 -5.5873 -17.2512 1.6556 -0.0075 -0.0159 -99.9616 -64.4960 0.1855 -19.1599 -22.4693 0.2052 4.3155 5.7150 0.0303 -0.0084 -2887.5443 -1054.3054 -107.7481 107.1763 -0.2061 -1.8287 -0.0298 -0.0447 0.0542 -696.2033 -787.9370 -211.9218 -0.0873 -0.0295 -1.6679 0 -685.2654188 9.47E-9 1.654E-4 16.9798507,-4.153999,-12.8258517,1.2309222,-0.0055612,-0.0118436 C01 [X(C13H10N2O1)] -1.3938714 -2.5650782 -0.0006576 @ -0.000010878 0.000024788 -0.000447773 -0.000009931 -0.000032404 -0.000020508 -0.000145880 -0.000038455 -0.000003704 0.000158869 0.000130167 -0.000024478 -0.000254884 -0.000131239 -0.000323301 -0.000030471 0.000080141 -0.000005043 0.000107846 -0.000066472 -0.000350533 0.000083338 -0.000017481 0.001163373 -0.000169276 -0.000040285 0.000018758 0.000153416 0.000158913 -0.000045964 -0.000033672 -0.000023844 0.000024534 -0.000090669 0.000121295 -0.000040631 0.000186553 0.000012121 -0.000005229 -0.000060078 -0.000094693 0.000015414 0.000032722 -0.000060748 -0.000003156 -0.000031364 0.000000484 0.000020098 -0.000002731 0.000011947 -0.000001655 0.000017114 -0.000006366 0.000004558 -0.000027561 -0.000032128 0.000012822 0.000013844 -0.000007556 -0.000002683 0.000032185 -0.000029022 0.000012433 -0.000012430 0.000002635 0.000003604 0.000010897 0.000029577 -0.000005055 0.000026874 -0.000007738 0.000003011 0.000029005 -0.000001374 -0.000001013 0.000027163 0.000017733 0.000002120 200.1518999999999 AuxInfo=1/0/N:16,15,12,11,14,10,9,13,7,5,6,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s2;s6;s1s5s7;s4;s5;s6;s7;s3s9;s10s13;s11;s12s15;s2;s9;s10;s11;s12;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000148496 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:16,15,12,11,14,10,9,13,7,5,6,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s2;s6;s1s5s7;s4;s5;s6;s7;s3s9;s10s13;s11;s12s15;s2;s9;s10;s11;s12;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14758.inp" -scrdir="/scratch/" chk=000148496-Freq.chk nprocshared=8 mem=21GB #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 000148496 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001163 0.000167 0.007742 0.001839 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.393787e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 984.8411242122 180 424 180 55 55 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:16,15,12,11,14,10,9,13,7,5,6,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s2;s6;s1s5s7;s4;s5;s6;s7;s3s9;s10s13;s11;s12s15;s2;s9;s10;s11;s12;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.165943 0.000000 6.498698 4.881455 0.000000 3.712493 1.398788 3.732930 0.000000 2.418903 2.440719 4.254840 1.432227 0.000000 3.708221 1.399353 6.160986 2.461196 2.862575 0.000000 2.421508 2.445022 6.527648 2.872188 2.508823 1.429379 0.000000 1.280547 2.885422 5.730124 2.537893 1.475415 2.538314 1.488662 0.000000 4.896379 2.438157 2.443432 1.416882 2.478707 3.742286 4.288617 3.835924 0.000000 2.892200 3.723475 3.716105 2.445262 1.422689 4.284078 3.830633 2.517195 2.825181 0.000000 4.891929 2.447185 7.326207 3.750075 4.285072 1.422751 2.471639 3.839862 4.882992 5.705988 0.000000 2.881725 3.731407 7.936152 4.290883 3.822781 2.452809 1.419390 2.522068 5.706753 5.031994 2.828663 0.000000 5.136617 3.732148 1.391425 2.455346 2.863530 4.916018 5.168400 4.338893 1.416641 2.450989 6.166960 6.568152 0.000000 4.286704 4.228917 2.446023 2.830152 2.463139 5.125696 4.971447 3.807119 2.461642 1.394855 6.505669 6.270218 1.436174 0.000000 5.114478 3.725779 8.586963 4.907233 5.145920 2.446432 2.838580 4.327218 6.151272 6.550697 1.404944 2.441809 7.361146 7.522888 0.000000 4.285624 4.235065 8.862524 5.133055 4.967628 2.835721 2.459259 3.817722 6.505422 6.274601 2.455636 1.404404 7.541080 7.429304 1.422306 0.000000 5.186903 1.020966 4.965040 2.088912 3.359824 2.086675 3.360366 3.906386 2.615433 4.530693 2.620728 4.536144 4.024987 4.804951 4.017452 4.805935 0.000000 5.859726 2.676582 2.690848 2.183100 3.470804 4.075145 4.912098 4.718720 1.097788 3.922968 4.974374 6.298344 2.182635 3.459730 6.336310 6.910030 2.412294 0.000000 2.534358 4.587829 4.617009 3.423673 2.151599 4.905389 4.153606 2.683194 3.920040 1.095293 6.314489 5.142002 3.455299 2.175359 6.980296 6.486041 5.472434 5.017775 0.000000 5.856818 2.686992 7.373860 4.084856 4.911805 2.187297 3.464965 4.722939 4.976955 6.298927 1.097318 3.925981 6.352997 6.913889 2.175780 3.451334 2.420667 4.823399 7.028106 0.000000 2.518080 4.591808 8.382618 4.907264 4.140750 3.428331 2.149989 2.683631 6.311113 5.137698 3.923379 1.095291 6.992828 6.475233 3.450026 2.190834 5.474879 7.024010 5.011611 5.020650 0.000000 4.951070 5.325095 2.677847 3.926321 3.456130 6.198706 5.952567 4.685601 3.451781 2.169126 7.588814 7.195131 2.193607 1.096187 8.574659 8.409764 5.884767 4.362512 2.522136 8.009971 7.294737 0.000000 6.188988 4.609235 9.490299 5.874121 6.211726 3.437854 3.934423 5.423058 7.046872 7.623980 2.165527 3.434746 8.313007 8.556476 1.095843 2.186341 4.724865 7.116665 8.073794 2.497813 4.361633 9.619921 0.000000 4.949846 5.329744 9.926989 6.204816 5.947792 3.930394 3.451583 4.695897 7.587416 7.199722 3.444153 2.174956 8.592158 8.408956 2.186136 1.094689 5.884094 8.004646 7.306487 4.351521 2.539259 9.357183 2.517061 0.000000 7.215098 5.018925 1.015831 4.077436 4.868627 6.379146 6.946204 6.329083 2.670254 4.550320 7.411333 8.365592 2.106268 3.376406 8.740162 9.169941 4.892699 2.484317 5.517064 7.307480 8.915922 3.691972 9.569129 10.254771 0.000000 6.913432 5.782957 1.015837 4.550484 4.842302 7.008297 7.240762 6.295522 3.363982 4.032898 8.229172 8.625504 2.098572 2.646740 9.450585 9.633879 5.938471 3.703191 4.766035 8.333075 8.977323 2.442540 10.385892 10.678212 1.743088 0.000000 C13H10N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:16,15,12,11,14,10,9,13,7,5,6,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s2;s6;s1s5s7;s4;s5;s6;s7;s3s9;s10s13;s11;s12s15;s2;s9;s10;s11;s12;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3156787 0.3384050 0.2691717 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= 6786 NPrTT= 35346 LenC2= 6194 LenP2D= 21200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.94D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -684.996733290592 -684.384344893308 0.612388397284 -684.983373811307 -0.599028917999 -685.230234603334 -0.246860792028 -685.244302222449 -0.014067619115 -685.264032276706 -0.019730054257 -685.265026150072 -0.000993873366 -685.265115822025 -0.000089671953 -685.265192251556 -0.000076429531 -685.265214666169 -0.000022414613 -685.265251937063 -0.000037270894 -685.265255697952 -0.000003760889 -685.265412820214 -0.000157122262 -685.265413022290 -0.000000202077 -685.265413044844 -0.000000022554 -685.265413153792 -0.000000108948 -685.265413174509 -0.000000020716 -685.265413175579 -0.000000001070 -685.265413175716 -0.000000000137 -685.265413175740 -0.000000000023 -685.265413175743 -0.000000000004 -685.265413176 21 6.818449816414e+02 -3.565418750231e+03 1.213467231201e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773593. IVT= 118618 IEndB= 118618 NGot= 2818572288 MDV= 2685763476 LenX= 2685763476 LenY= 2685730635 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662791. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.49D-15 1.23D-09 XBig12= 8.71D+02 1.48D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.49D-15 1.23D-09 XBig12= 1.74D+02 2.26D+00. 78 vectors produced by pass 2 Test12= 8.49D-15 1.23D-09 XBig12= 7.11D-01 6.82D-02. 78 vectors produced by pass 3 Test12= 8.49D-15 1.23D-09 XBig12= 2.51D-04 1.66D-03. 64 vectors produced by pass 4 Test12= 8.49D-15 1.23D-09 XBig12= 3.88D-08 1.75D-05. 14 vectors produced by pass 5 Test12= 8.49D-15 1.23D-09 XBig12= 2.84D-12 1.53D-07. 2 vectors produced by pass 6 Test12= 8.49D-15 1.23D-09 XBig12= 1.48D-15 5.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 392 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.855 3.739 168.669 0.004 -0.001 61.064 559.298 36.242 424.416 0.010 0.104 90.892 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1037.800S 2017-07-23T01:05:26.000+02:00 -18.71401 -14.05065 -14.02320 -9.96618 -9.96361 -9.96165 -9.96053 -9.91441 -9.91357 -9.90933 -9.90864 -9.90528 -9.90429 -9.90322 -9.90282 -9.90234 -0.90987 -0.89589 -0.85509 -0.78078 -0.76142 -0.70192 -0.69603 -0.67309 -0.66164 -0.59302 -0.58145 -0.56065 -0.54724 -0.51032 -0.50080 -0.49227 -0.47419 -0.44403 -0.43116 -0.41079 -0.39893 -0.39005 -0.38994 -0.38342 -0.38272 -0.35433 -0.34577 -0.33755 -0.32142 -0.31711 -0.31250 -0.30952 -0.29853 -0.26165 -0.23487 -0.22340 -0.18743 -0.17925 -0.17720 -0.07718 -0.04334 -0.02943 -0.01370 0.02999 0.04166 0.04860 0.08849 0.09705 0.09929 0.09966 0.13115 0.13633 0.14449 0.14889 0.16076 0.16518 0.17246 0.18415 0.20306 0.20474 0.21931 0.22323 0.22769 0.23367 0.25619 0.25865 0.26978 0.27629 0.28060 0.28662 0.29082 0.30666 0.31177 0.31996 0.32137 0.33189 0.33513 0.34517 0.36197 0.36338 0.36697 0.37146 0.37172 0.37480 0.38905 0.39059 0.39546 0.40259 0.41724 0.42049 0.42540 0.43196 0.44352 0.45161 0.45421 0.47007 0.48788 0.48898 0.50746 0.52723 0.53088 0.53993 0.55895 0.56942 0.60104 0.61381 0.62406 0.63145 0.64416 0.65537 0.65646 0.67978 0.68704 0.70905 0.75109 0.77522 0.81463 0.82925 0.83056 0.85285 0.86199 0.88192 0.89333 0.91444 0.93980 0.95660 0.96378 0.98550 0.99574 1.01046 1.01811 1.03553 1.11164 1.12235 1.13619 1.13806 1.14912 1.18905 1.19909 1.21071 1.23430 1.30164 1.33105 1.39647 1.45692 1.47780 1.49432 1.70997 22.24790 22.43652 22.51603 22.55908 22.57639 22.58797 22.62723 22.67874 22.68354 22.71758 22.73594 22.78409 22.79041 31.47840 31.51746 41.59061 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N C C C C C C C C C C C C C H H H H H H H H H H -0.269726 -0.498084 -0.698426 0.335217 0.163649 0.250355 0.181907 0.046877 -0.620138 -0.358483 -0.397808 -0.359303 0.567578 -0.471403 -0.212053 -0.265918 0.302144 0.219917 0.275398 0.226342 0.278684 0.222009 0.227436 0.231354 0.308404 0.314074 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N C C C C C C C C C C C C C -0.269726 -0.195940 -0.075948 0.335217 0.163649 0.250355 0.181907 0.046877 -0.400221 -0.083086 -0.171467 -0.080619 0.567578 -0.249393 0.015382 -0.034564 0.00000 -1.43798004e+00 -2.54058111e+00 -6.58104216e-04 2.88855200e+02 3.73851352e+00 1.68669473e+02 4.02231377e-03 -9.43775576e-04 6.10640714e+01 -9.7616 -1.6302 -0.0007 -0.0005 -0.0002 4.9423 64.3931 101.6057 135.5687 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.3882 101.6056 135.5681 191.3557 210.7500 278.3897 293.4300 299.8232 336.5030 376.0176 397.4267 404.2961 428.9188 445.3730 460.7412 514.5076 535.0412 573.3089 576.8415 593.2999 640.0688 662.7391 667.2379 687.1150 725.7741 766.5444 779.6875 793.0928 831.5909 842.9601 859.1775 870.7293 912.5138 957.1008 964.1194 988.6639 997.9176 1029.7595 1044.6696 1102.8195 1121.5150 1168.6133 1177.7823 1215.2789 1223.2617 1274.8427 1278.8783 1313.2028 1339.5201 1388.8606 1407.1897 1429.6044 1452.0553 1474.2991 1499.3781 1535.5304 1538.5187 1580.1620 1598.0337 1626.9941 1642.6610 1649.2770 3109.6454 3114.5924 3130.5164 3138.0992 3150.8528 3158.1908 3167.9513 3550.2059 3564.2572 3704.0325 5.2485 4.5355 5.1895 4.6568 4.9429 4.3093 6.0054 4.6074 5.9968 5.0566 1.0360 1.2613 3.2970 4.4442 2.8180 8.7199 2.9311 1.2878 6.3499 6.9512 4.0651 6.1587 2.9787 6.1019 2.8153 1.4837 6.0448 2.0048 1.8759 2.1698 5.6343 1.6195 6.5312 2.6225 1.3616 1.3381 1.3355 2.0370 1.5332 2.0242 1.7201 1.1368 1.8490 1.4760 1.8646 2.1355 1.6422 2.5759 3.4228 3.1972 5.0154 3.6328 3.2986 2.7589 3.7254 8.7000 4.5312 4.4123 6.8476 5.9145 1.7916 2.2474 1.0911 1.0880 1.0884 1.0885 1.0931 1.0960 1.1000 1.0767 1.0451 1.1040 0.0128 0.0276 0.0562 0.1005 0.1294 0.1968 0.3046 0.2440 0.4001 0.4212 0.0964 0.1215 0.3574 0.5194 0.3525 1.3600 0.4944 0.2494 1.2449 1.4416 0.9812 1.5938 0.7813 1.6974 0.8737 0.5136 2.1651 0.7429 0.7643 0.9084 2.4505 0.7234 3.2042 1.4154 0.7457 0.7706 0.7836 1.2727 0.9858 1.4505 1.2747 0.9147 1.5112 1.2844 1.6439 2.0448 1.5824 2.6173 3.6185 3.6336 5.8514 4.3745 4.0977 3.5332 4.9345 12.0861 6.3193 6.4911 10.3029 9.2245 2.8482 3.6018 6.2161 6.2182 6.2843 6.3156 6.3939 6.4405 6.5045 7.9957 7.8223 8.9239 2.9302 0.0037 0.0033 1.8151 1.2331 0.1696 8.0807 5.5105 1.9823 2.5559 7.0979 292.7287 2.7240 8.8150 1.3256 2.8475 26.3714 46.2025 0.9487 7.0791 7.7613 0.3983 33.0586 0.6039 0.1579 96.0612 0.3367 0.7058 14.0138 94.4156 0.5348 0.8410 14.9483 4.8686 2.7802 0.5239 0.9570 9.5028 0.3195 15.4789 42.3849 10.4041 9.4905 41.1727 4.9590 6.7198 7.6953 79.1757 99.6832 20.8847 9.3720 5.4840 6.0325 133.4331 129.9895 173.0592 41.6829 34.5302 108.5097 272.5988 47.7311 588.3257 17.9205 10.1921 12.6605 12.1184 8.4241 13.9167 32.7103 25.1005 118.5989 23.0122 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.15 0.00 0.00 -0.25 0.00 0.00 0.23 0.00 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 -0.13 0.00 0.00 -0.04 0.00 0.00 -0.12 0.00 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 0.00 0.08 0.00 0.00 0.12 0.00 0.00 0.15 0.00 0.00 0.27 0.00 0.00 -0.30 0.00 0.00 -0.11 0.00 0.00 0.05 0.00 0.00 -0.13 0.00 0.00 0.23 0.00 0.00 0.24 0.00 0.00 0.23 0.00 0.00 0.44 0.00 0.00 0.21 0.00 0.00 0.35 0.00 0.00 0.20 0.00 0.00 0.01 0.00 0.00 0.22 0.00 0.00 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