Gaussian 09 GINC-KIMIK2120 CBGUSER 000026843 EM64L-G09RevD.01 30-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 136.1097 0 1 AuxInfo=1/0/N:8,10,11,6,7,9,4,3,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:19N2N2C3C3C3C3C3CC3C3C3HHHHHHHH/rB:s1;;s3;s1s3;s3;s5;s4;s2s4;s6;s7s10;s6;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23855.inp" -scrdir="/scratch/" chk=000026843.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 000026843 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 1.0078250 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 3 3 4 4 5 6 6 7 7 8 8 8 9 10 10 11 2 5 9 4 5 6 8 9 7 10 12 11 13 14 15 16 17 11 18 19 1.3685 1.3439 1.3438 1.395 1.4055 1.4052 1.493 1.3778 1.3924 1.3923 1.0869 1.3966 1.0882 1.0951 1.0958 1.0951 1.0841 1.3896 1.0858 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 4 4 5 3 3 8 1 1 3 3 3 10 5 5 11 4 4 4 14 14 15 2 2 4 6 6 11 7 7 10 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 5 9 5 6 6 8 9 9 3 7 7 10 12 12 11 13 13 14 15 16 15 16 16 4 17 17 11 18 18 10 19 19 120.8603 119.2787 118.2054 121.5896 120.205 123.0297 118.4218 118.5485 120.7589 120.8282 118.4129 120.3935 121.8525 117.754 121.4239 119.8481 118.7281 110.624 111.8403 110.6291 107.0205 109.5666 107.0238 122.4748 114.9843 122.5409 119.6008 120.1987 120.2005 119.9639 119.9496 120.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 2 2 1 1 5 5 6 6 4 4 6 6 4 4 5 5 3 3 3 9 9 9 3 3 8 8 1 1 3 3 3 3 12 12 5 5 13 13 6 6 18 18 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 2 5 5 9 9 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 9 3 7 4 17 8 9 8 9 1 7 1 7 10 12 10 12 14 15 16 14 15 16 2 17 2 17 11 13 11 13 11 18 11 18 10 19 10 19 7 19 7 19 0.0097 -0.0049 -179.9953 -0.005 179.9948 179.9995 0.0092 0.0044 -179.986 -0.0047 179.986 179.9906 -0.0188 -179.9906 0.0009 0.0143 -179.9941 60.7877 179.9824 -60.8154 -119.222 -0.0273 119.175 -0.0045 179.9957 -179.9953 0.0049 -179.9951 -0.0036 0.0143 -179.9942 -0.0047 179.9966 -179.9966 0.0047 -0.005 179.9902 -179.9966 -0.0014 0.0 -179.9952 179.9987 0.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 105 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17646 LenC2= 3287 LenP2D= 12108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 6.09D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00859 0.01663 0.02071 0.02084 0.02111 0.02140 0.02150 0.02160 0.02181 0.02185 0.02209 0.02209 0.02338 0.02399 0.07239 0.07282 0.13002 0.16000 0.16000 0.16000 0.16000 0.16048 0.16166 0.16541 0.21432 0.22116 0.23037 0.23640 0.24824 0.25436 0.25866 0.33397 0.34138 0.34233 0.34317 0.34621 0.35058 0.35232 0.35289 0.35366 0.35641 0.41112 0.42256 0.45058 0.45520 0.46509 0.47298 0.47646 0.49576 0.51728 0.54575 RFO step: Lambda=-1.03199857D-05. 1 2 3 0.00119036 0.00000123 0.00000000 0.00000083 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 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 2.55141 2.64837 2.63187 2.71766 2.73789 2.70872 2.85637 2.65113 2.70714 2.63883 2.06996 2.63593 2.06829 2.09097 2.08357 2.09098 2.06979 2.71017 2.07065 2.06987 2.07262 2.08497 2.03614 2.17500 2.07204 2.13545 2.02917 2.11857 2.15497 2.03519 2.09302 2.09945 2.08655 2.09719 2.09448 2.05093 2.13777 1.94291 1.93769 1.94289 1.88470 1.86803 1.88469 2.18850 1.98157 2.11312 2.10792 2.09302 2.08225 2.09946 2.09782 2.08590 0.00000 -0.00001 -3.14159 -0.00001 -3.14159 3.14157 -0.00001 -0.00003 3.14158 0.00001 -3.14159 -3.14158 0.00000 3.14159 0.00000 0.00000 -3.14159 1.04115 3.14142 -1.04153 -2.10046 -0.00019 2.10005 0.00001 3.14159 -3.14157 0.00002 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14158 3.14159 -0.00001 -0.00081 0.00075 0.00051 0.00005 -0.00128 -0.00012 0.00002 -0.00074 -0.00063 0.00025 -0.00013 0.00027 -0.00004 -0.00009 -0.00007 -0.00009 -0.00024 -0.00039 -0.00008 -0.00010 0.00031 -0.00008 0.00027 -0.00042 0.00015 -0.00022 0.00023 -0.00001 -0.00041 0.00013 0.00028 -0.00017 0.00034 -0.00018 -0.00004 0.00012 -0.00008 -0.00001 0.00009 -0.00001 -0.00010 0.00013 -0.00010 -0.00030 -0.00011 0.00041 -0.00008 0.00005 0.00004 -0.00014 0.00012 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00000 -0.00007 0.00007 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00118 0.00197 0.00148 0.00079 -0.00148 0.00003 -0.00012 -0.00131 0.00008 -0.00057 0.00008 -0.00042 -0.00001 0.00000 -0.00025 0.00000 -0.00006 0.00023 -0.00006 -0.00007 -0.00044 0.00034 0.00013 0.00055 -0.00067 -0.00079 0.00016 0.00063 0.00006 -0.00119 0.00113 0.00010 -0.00095 0.00085 -0.00053 -0.00159 0.00212 -0.00022 0.00059 -0.00022 0.00022 -0.00061 0.00022 -0.00024 -0.00020 0.00044 0.00033 0.00038 -0.00071 -0.00036 0.00117 -0.00081 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00051 0.00002 0.00055 -0.00052 0.00001 0.00054 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00133 0.00105 0.00069 -0.00002 -0.00254 -0.00019 0.00003 -0.00092 -0.00134 0.00090 -0.00039 0.00082 -0.00011 -0.00018 -0.00002 -0.00019 -0.00061 -0.00070 -0.00014 -0.00020 0.00160 -0.00044 0.00083 -0.00148 0.00065 -0.00069 0.00075 -0.00007 -0.00167 0.00116 0.00051 -0.00070 0.00226 -0.00155 -0.00014 0.00125 -0.00111 0.00019 -0.00024 0.00019 -0.00088 0.00162 -0.00087 -0.00108 -0.00114 0.00222 -0.00007 -0.00010 0.00017 -0.00025 0.00011 0.00014 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00118 0.00003 -0.00112 0.00119 0.00004 -0.00110 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00251 0.00303 0.00216 0.00077 -0.00402 -0.00016 -0.00009 -0.00223 -0.00126 0.00033 -0.00031 0.00041 -0.00012 -0.00018 -0.00026 -0.00018 -0.00067 -0.00047 -0.00020 -0.00028 0.00116 -0.00010 0.00096 -0.00093 -0.00002 -0.00148 0.00092 0.00056 -0.00161 -0.00003 0.00164 -0.00060 0.00130 -0.00070 -0.00067 -0.00035 0.00101 -0.00003 0.00034 -0.00003 -0.00066 0.00101 -0.00065 -0.00132 -0.00134 0.00266 0.00026 0.00028 -0.00053 -0.00061 0.00128 -0.00066 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00067 0.00005 -0.00057 0.00067 0.00005 -0.00056 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 2.54891 2.65140 2.63403 2.71843 2.73387 2.70856 2.85627 2.64890 2.70588 2.63916 2.06965 2.63634 2.06817 2.09079 2.08331 2.09079 2.06913 2.70970 2.07045 2.06959 2.07378 2.08487 2.03710 2.17407 2.07201 2.13397 2.03009 2.11913 2.15336 2.03516 2.09467 2.09885 2.08785 2.09649 2.09382 2.05059 2.13878 1.94288 1.93803 1.94286 1.88404 1.86904 1.88404 2.18718 1.98023 2.11577 2.10818 2.09329 2.08171 2.09885 2.09910 2.08524 -0.00001 0.00001 -3.14159 0.00001 3.14159 3.14158 -0.00001 -0.00001 3.14159 0.00000 -3.14158 3.14159 0.00001 3.14159 0.00000 0.00000 -3.14159 1.04181 3.14146 -1.04210 -2.09979 -0.00014 2.09949 0.00000 -3.14158 -3.14158 0.00002 3.14159 0.00000 -0.00001 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001276 0.000247 0.003710 0.001191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.606938e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 3 3 4 4 5 6 6 7 7 8 8 8 9 10 10 11 2 5 9 4 5 6 8 9 7 10 12 11 13 14 15 16 17 11 18 19 1.3502 1.4015 1.3927 1.4381 1.4488 1.4334 1.5115 1.4029 1.4326 1.3964 1.0954 1.3949 1.0945 1.1065 1.1026 1.1065 1.0953 1.4342 1.0957 1.0953 -DE/DX = -0.0008|-DE/DX = 0.0008|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0013|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001 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 2 1 4 4 5 3 3 8 1 1 3 3 3 10 5 5 11 4 4 4 14 14 15 2 2 4 6 6 11 7 7 10 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 5 9 5 6 6 8 9 9 3 7 7 10 12 12 11 13 13 14 15 16 15 16 16 4 17 17 11 18 18 10 19 19 118.7522 119.4598 116.6625 124.6186 118.7189 122.3521 116.263 121.3849 123.4709 116.6078 119.9214 120.2894 119.5504 120.1601 120.0049 117.5097 122.4854 111.3205 111.0213 111.3197 107.9854 107.0303 107.9847 125.3916 113.5357 121.0727 120.7751 119.921 119.3039 120.2903 120.1964 119.5133 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 5 2 2 1 1 5 5 6 6 4 4 6 6 4 4 5 5 3 3 3 9 9 9 3 3 8 8 1 1 3 3 3 3 12 12 5 5 13 13 6 6 18 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 2 5 5 9 9 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 9 3 7 4 17 8 9 8 9 1 7 1 7 10 12 10 12 14 15 16 14 15 16 2 17 2 17 11 13 11 13 11 18 11 18 10 19 10 19 7 19 7 0.0003 -0.0003 -179.9998 -0.0005 180.0002 179.9984 -0.0007 -0.0015 179.9994 0.0005 -180.0 180.0005 0.0 179.9998 0.0002 -0.0001 -179.9997 59.6533 179.9898 -59.6751 -120.3476 -0.0111 120.324 0.0007 -180.0 -179.9984 0.0009 179.9996 -0.0002 0.0001 180.0003 0.0002 180.0003 179.9998 -0.0002 0.0 -179.9997 -180.0002 0.0001 -0.0002 179.9995 -180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1097 AuxInfo=1/0/N:8,10,11,6,7,9,4,3,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:19N2N2C3C3C3C3C3CC3C3C3HHHHHHHH/rB:s1;;s3;s1s3;s3;s5;s4;s2s4;s6;s7s10;s6;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.368545 0.000000 2.390232 2.764846 0.000000 2.753058 2.385873 1.394955 0.000000 1.343872 2.359169 1.405455 2.403007 0.000000 3.667598 4.169780 1.405151 2.444155 2.436566 0.000000 2.379613 3.637763 2.403400 3.668797 1.392382 2.774925 0.000000 4.244430 3.726985 2.538730 1.492952 3.802023 2.945294 4.941636 0.000000 2.340404 1.343793 2.381983 1.377812 2.715136 3.683475 4.107501 2.468475 0.000000 4.160533 5.005600 2.427451 3.711532 2.816671 1.392288 2.412544 4.337580 4.808827 0.000000 3.659834 4.791658 2.789630 4.184408 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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3.789085 4.279458 1.433395 2.542641 2.479826 0.000000 2.411369 3.650150 2.494379 3.778070 1.432558 2.852213 0.000000 4.379251 3.855447 2.584444 1.511525 3.873852 3.062843 5.075918 0.000000 2.369005 1.392724 2.412860 1.402917 2.709291 3.768010 4.140969 2.541964 0.000000 4.234390 5.064726 2.454319 3.799874 2.834624 1.396411 2.453669 4.458334 4.861632 0.000000 3.696181 4.814037 2.853191 4.288723 2.448761 2.460934 1.394874 5.305033 5.015133 1.434161 0.000000 4.691449 4.962456 2.191619 2.800149 3.474450 1.095377 3.947557 2.732556 4.178748 2.164903 3.454671 0.000000 2.581271 3.929114 3.469431 4.624050 2.167622 3.946175 1.094494 6.012375 4.722588 3.463435 2.187123 5.041551 0.000000 4.909064 4.512158 2.910961 2.173757 4.255671 3.057800 5.322318 1.106493 3.276798 4.398937 5.377625 2.535891 6.304231 0.000000 4.848491 4.035735 3.492872 2.167034 4.623016 4.144104 5.931918 1.102578 2.643028 5.534829 6.302827 3.828141 6.790509 1.787011 0.000000 4.909019 4.512031 2.911090 2.173749 4.255728 3.058088 5.322434 1.106496 3.276657 4.399217 5.377830 2.536275 6.304312 1.779275 1.787006 0.000000 3.312389 2.087489 3.427379 2.180364 3.800873 4.702888 5.230780 2.777826 1.095287 5.880037 6.103220 4.951813 5.771853 3.549105 2.416750 3.548885 0.000000 5.329558 6.143529 3.448474 4.699052 3.930259 2.162651 3.437415 5.118922 5.858512 1.095741 2.189921 2.493311 4.363935 4.927444 6.219868 4.927769 6.839155 0.000000 4.573931 5.778412 3.948360 5.384043 3.445477 3.444121 2.163868 6.376299 6.079212 2.191866 1.095329 4.347430 2.533731 6.404197 7.387758 6.404415 7.171563 2.510052 0.000000 1.8685289 1.1206509 0.7036279 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 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= 3403 NPrTT= 17646 LenC2= 3281 LenP2D= 12017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 6.70D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -456.456226332609 -456.493523024278 -0.037296691670 -456.550748121383 -0.057225097105 -456.374213294226 0.176534827158 -456.582643655771 -0.208430361545 -456.596486627502 -0.013842971732 -456.597773959453 -0.001287331951 -456.597951797080 -0.000177837627 -456.597954894902 -0.000003097822 -456.597955729217 -0.000000834315 -456.597814628920 0.000141100296 -456.597814792369 -0.000000163449 -456.597814733832 0.000000058538 -456.597814810992 -0.000000077161 -456.597814813916 -0.000000002924 -456.597814814114 -0.000000000198 -456.597814814170 -0.000000000056 -456.597814814172 -0.000000000002 -456.597814814 18 4.551630984640e+02 -2.176031570022e+03 7.069274836275e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 2818572288 MDV= 2786492308 LenX= 2786492308 LenY= 2786475991 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.12468845e-01 -2.01305309e+00 -4.81923410e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.034017755 0.043189449 0.000007503 -0.015733650 0.040886136 -0.000002981 -0.004684972 -0.025604974 0.000014276 0.023535021 -0.023085828 0.000016140 0.001017410 -0.013967245 -0.000022681 -0.019312848 -0.015360788 -0.000014692 -0.035967300 0.017360672 0.000011776 0.002200189 -0.004767998 -0.000015361 0.007293449 -0.007633924 -0.000005129 0.007622466 -0.026087295 0.000010649 -0.002002343 0.029207519 -0.000003339 0.004794569 -0.004193659 0.000001804 0.002943805 0.005524182 -0.000000853 -0.003683844 -0.006585877 -0.003353213 0.004585949 0.001521567 0.000002547 -0.003681398 -0.006577619 0.003357187 0.006758848 -0.001896992 0.000000293 -0.004291431 -0.004889872 0.000001760 -0.005411674 0.002962547 -0.000005685 0.043189449 0.014023859 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -456.613083064858 -456.613151159218 -0.000068094360 -456.613096554278 0.000054604940 -456.613163178596 -0.000066624319 -456.613166150303 -0.000002971707 -456.613062525737 0.000103624566 -456.613062555653 -0.000000029915 -456.613062623201 -0.000000067548 -456.613062671941 -0.000000048741 -456.613062679826 -0.000000007885 -456.613062680139 -0.000000000313 -456.613062680231 -0.000000000092 -456.613062680238 -0.000000000007 -456.613062680 13 4.543348629508e+02 -2.153670009531e+03 6.962837192906e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 2818572288 MDV= 2786492308 LenX= 2786492308 LenY= 2786475991 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 -14.033833 -14.033624 -9.952673 -9.948485 -9.943001 -9.940287 -9.931364 -9.929114 -9.927998 -9.923803 -9.915709 -0.935183 -0.802052 -0.768358 -0.727709 -0.692080 -0.666082 -0.603102 -0.590657 -0.546076 -0.496379 -0.486420 -0.448351 -0.427339 -0.405022 -0.405004 -0.392090 -0.379057 -0.373646 -0.360835 -0.338872 -0.329258 -0.327438 -0.280183 -0.256246 -0.254592 -0.225223 -0.181773 -0.107424 -0.069477 -0.035692 0.016366 0.072752 0.091191 0.105388 0.108412 0.118857 0.125982 0.139226 0.146448 0.151333 0.154196 0.166841 0.179199 0.201085 0.218377 0.225782 0.235065 0.243246 0.260260 0.264124 0.269417 0.295545 0.308119 0.312764 0.320698 0.328480 0.350768 0.352511 0.358247 0.363278 0.379296 0.386895 0.388966 0.389039 0.406695 0.409154 0.409401 0.456599 0.460314 0.483318 0.502065 0.521635 0.537908 0.542716 0.562093 0.580452 0.606489 0.612423 0.633559 0.666681 0.674898 0.724670 0.751298 0.778233 0.821303 0.881479 0.890534 0.908846 0.943352 0.956777 0.965231 0.994384 1.049229 1.076209 1.109146 1.125940 1.142814 1.169016 1.223070 1.260142 1.324948 1.374401 1.449256 1.498685 22.257845 22.476588 22.549297 22.584253 22.597777 22.630820 22.667665 22.714576 22.754890 31.440319 31.551053 22.047575 22.046192 15.952626 15.954981 15.953046 15.953648 15.955637 15.954414 15.955871 15.954346 15.955743 1.971125 1.570094 1.678507 1.780180 1.649961 1.565837 1.650432 1.588832 1.510064 1.400882 1.468959 1.285964 1.295396 1.268516 0.956094 1.347612 1.433126 1.109952 1.189513 1.455711 1.162535 1.417878 1.202969 1.784104 1.273196 1.294738 2.171172 1.670561 1.550221 1.584763 1.760568 1.182461 1.175684 1.160902 1.938122 1.239888 1.218269 1.307296 1.310590 1.375437 0.937860 1.823212 1.552892 1.255985 1.196955 1.315820 1.251438 1.597449 1.811909 1.317740 1.602793 1.634380 1.331887 1.472252 1.404546 2.093063 2.204389 1.445039 1.753144 2.263775 1.751752 1.724302 2.268473 1.524961 2.381135 1.448658 2.210287 1.886778 1.505716 2.147719 1.642746 2.885067 1.838540 2.852231 1.903255 1.933389 3.242981 1.954614 2.575512 2.863082 1.915418 2.516534 1.984739 2.195010 2.058478 3.026843 2.550295 2.754616 2.873887 2.907849 2.942596 2.909590 2.523322 2.640738 2.685379 2.924081 2.957832 2.709855 2.867130 2.704031 2.662456 3.677814 3.030802 3.975682 57.412686 57.408444 57.399909 57.408911 57.402802 57.396405 57.399719 57.394928 57.379044 80.092112 80.042975 4.543348629508D+02 PT313.200S 2017-04-30T10:00:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C C C H H H H H H H H -0.082678 -0.030102 0.238342 0.335313 0.004883 -0.369264 -0.312448 -0.810703 -0.486038 -0.254394 -0.212867 0.252333 0.264814 0.240488 0.237180 0.240507 0.260660 0.240902 0.243073 0.00000 -9.94029 -9.93136 -9.92911 -9.92800 -9.92380 -9.91571 -0.93518 -0.80205 -0.76836 -0.72771 -0.69208 -0.66608 -0.60310 -0.59066 -0.54608 -0.49638 -0.48642 -0.44835 -0.42734 -0.40502 -0.40500 -0.39209 -0.37906 -0.37365 -0.36083 -0.33887 -0.32926 -0.32744 -0.28018 -0.25625 -0.25459 -0.22522 -0.18177 -0.10742 -0.06948 -0.03569 0.01637 0.07275 0.09119 0.10539 0.10841 0.11886 0.12598 0.13923 0.14645 0.15133 0.15420 0.16684 0.17920 0.20108 0.21838 0.22578 0.23507 0.24325 0.26026 0.26412 0.26942 0.29555 0.30812 0.31276 0.32070 0.32848 0.35077 0.35251 0.35825 0.36328 0.37930 0.38690 0.38897 0.38904 0.40669 0.40915 0.40940 0.45660 0.46031 0.48332 0.50206 0.52164 0.53791 0.54272 0.56209 0.58045 0.60649 0.61242 0.63356 0.66668 0.67490 0.72467 0.75130 0.77823 0.82130 0.88148 0.89053 0.90885 0.94335 0.95678 0.96523 0.99438 1.04923 1.07621 1.10915 1.12594 1.14281 1.16902 1.22307 1.26014 1.32495 1.37440 1.44926 1.49868 22.25784 22.47659 22.54930 22.58425 22.59778 22.63082 22.66766 22.71458 22.75489 31.44032 31.55105 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 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 -14.03383 -14.03362 -9.95267 -9.94849 -9.94300 -9.94029 -9.93136 -9.92911 -9.92800 -9.92380 -9.91571 -0.93518 -0.80205 -0.76836 -0.72771 -0.69208 -0.66608 -0.60310 -0.59066 -0.54608 -0.49638 -0.48642 -0.44835 -0.42734 -0.40502 -0.40500 -0.39209 -0.37906 -0.37365 -0.36083 -0.33887 -0.32926 -0.32744 -0.28018 -0.25625 -0.25459 -0.22522 -0.18177 -0.10742 -0.06948 -0.03569 0.01637 0.07275 0.09119 0.10539 0.10841 0.11886 0.12598 0.13923 0.14645 0.15133 0.15420 0.16684 0.17920 0.20108 0.21838 0.22578 0.23507 0.24325 0.26026 0.26412 0.26942 0.29555 0.30812 0.31276 0.32070 0.32848 0.35077 0.35251 0.35825 0.36328 0.37930 0.38690 0.38897 0.38904 0.40669 0.40915 0.40940 0.45660 0.46031 0.48332 0.50206 0.52164 0.53791 0.54272 0.56209 0.58045 0.60649 0.61242 0.63356 0.66668 0.67490 0.72467 0.75130 0.77823 0.82130 0.88148 0.89053 0.90885 0.94335 0.95678 0.96523 0.99438 1.04923 1.07621 1.10915 1.12594 1.14281 1.16902 1.22307 1.26014 1.32495 1.37440 1.44926 1.49868 22.25784 22.47659 22.54930 22.58425 22.59778 22.63082 22.66766 22.71458 22.75489 31.44032 31.55105 0.10711 0.58325 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08835 0.00833 0.04929 0.03282 0.01811 -0.04143 -0.02672 -0.00404 0.02775 -0.00091 0.02907 0.01215 -0.00245 -0.01116 0.00041 -0.01267 0.01564 0.00000 -0.00456 0.00460 0.00000 0.01777 0.00000 -0.02982 0.00000 0.00000 -0.05229 0.00000 0.00000 0.00000 0.00000 0.00774 0.01627 0.02151 0.00001 0.00985 -0.01570 -0.01369 0.00720 0.02765 0.00009 -0.01556 0.05760 0.00390 -0.02840 0.00000 -0.00259 -0.03528 -0.00578 0.00000 -0.00206 -0.01207 -0.00001 0.01830 0.00000 -0.00613 -0.00841 0.00000 -0.00662 -0.00531 -0.00567 -0.00087 0.00641 0.00002 0.01895 0.00001 -0.00112 -0.01204 0.00001 -0.00695 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12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.16010 0.82985 0.91664 0.82375 0.86555 1.13687 0.80894 -0.01235 0.28733 0.27230 1.16010 0.82994 0.91955 0.79864 0.96991 1.04793 0.79603 0.07574 0.16883 0.27800 1.17434 0.81383 0.75341 0.46526 0.92445 0.91493 0.77176 -0.09072 -0.21954 0.20976 1.17442 0.81393 0.76177 0.37068 0.92160 0.91688 0.73166 -0.13548 -0.09504 0.20841 1.17439 0.81378 0.76646 0.41166 0.91371 0.88884 0.77610 -0.02165 0.08963 0.22951 1.17437 0.81401 0.75147 0.56492 0.91794 0.93740 0.76208 0.03517 0.16004 0.25125 1.17441 0.81402 0.75817 0.54802 0.90977 0.95897 0.73536 0.04133 0.13654 0.22059 1.17417 0.81432 0.72175 0.73789 0.93293 0.87695 0.92862 0.24230 0.15881 0.21451 1.17441 0.81404 0.76509 0.53469 0.96044 0.86091 0.76970 0.20711 0.13898 0.23845 1.17443 0.81411 0.75744 0.53819 0.93663 0.92312 0.73766 0.07433 0.04156 0.23720 1.17442 0.81416 0.75684 0.53062 0.94702 0.90890 0.74656 0.13009 -0.03584 0.24269 0.51588 0.23883 0.50982 0.22525 0.50593 0.25405 0.50931 0.25470 0.50592 0.25404 0.51433 0.23665 0.51509 0.25226 0.51460 0.24892 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C C C H H H H H H H H -0.088989 -0.044664 0.282527 0.331176 -0.042426 -0.368653 -0.297170 -0.802257 -0.463831 -0.234668 -0.215456 0.245288 0.264927 0.240022 0.235985 0.240032 0.249021 0.232654 0.236482 0.00000 -7.79388296e-01 -1.99503261e+00 9.40376105e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9810 -5.0709 0.0002 5.4441 -55.8452 -66.3824 -66.9375 -8.7548 0.0002 0.0003 7.2098 -3.3274 -3.8825 -8.7548 0.0002 0.0003 -20.8072 -22.2996 0.0078 -20.4686 -12.7328 0.0028 3.9057 4.4197 0.0040 0.0010 -1136.7726 -821.5666 -78.1054 -16.4021 0.0074 -18.2902 0.0124 0.0141 0.0079 -347.7365 -249.0867 -148.3911 0.0043 0.0070 7.5792 0 -456.6130627 6.792E-9 5.432E-4 5.360346,-2.4738321,-2.886514,-6.5089735,0.0001459,0.0001883 C01 [X(C9H8N2)] -0.7793883 -1.9950326 0.000094 @ 0.001495220 -0.000033741 0.000000909 -0.000911718 0.000832501 -0.000000852 -0.000372647 0.001623856 0.000000278 0.000287204 0.000738249 -0.000000133 -0.001392795 -0.001553144 -0.000001101 0.000883524 -0.000322251 0.000000822 0.001002877 0.000081598 -0.000000118 -0.000298849 -0.000149308 0.000000996 0.000165137 -0.001560007 0.000000969 -0.000383606 0.000352939 -0.000000012 -0.000295135 -0.000407499 -0.000000189 -0.000273909 0.000078504 -0.000000007 -0.000084913 -0.000057368 0.000000024 0.000154968 0.000097976 -0.000017488 -0.000075851 -0.000088367 -0.000000093 0.000154209 0.000098484 0.000016197 -0.000196101 0.000281572 -0.000000274 0.000056045 0.000059487 -0.000000193 0.000086339 -0.000073481 0.000000265 136.1097 AuxInfo=1/0/N:8,10,11,6,7,9,4,3,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:19N2N2C3C3C3C3C3CC3C3C3HHHHHHHH/rB:s1;;s3;s1s3;s3;s5;s4;s2s4;s6;s7s10;s6;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000026843 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H8N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:8,10,11,6,7,9,4,3,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:19N2N2C3C3C3C3C3CC3C3C3HHHHHHHH/rB:s1;;s3;s1s3;s3;s5;s4;s2s4;s6;s7s10;s6;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21860.inp" -scrdir="/scratch/" chk=000026843-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 000026843 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 1.0078250 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001676 0.000550 0.003606 0.001330 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.459505e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 546.4383498049 126 296 126 38 38 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:8,10,11,6,7,9,4,3,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:19N2N2C3C3C3C3C3CC3C3C3HHHHHHHH/rB:s1;;s3;s1s3;s3;s5;s4;s2s4;s6;s7s10;s6;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.350150 0.000000 2.510550 2.850068 0.000000 2.869438 2.484165 1.438123 0.000000 1.401458 2.367985 1.448830 2.457085 0.000000 3.789085 4.279458 1.433395 2.542642 2.479827 0.000000 2.411369 3.650150 2.494379 3.778070 1.432558 2.852213 0.000000 4.379251 3.855446 2.584444 1.511525 3.873851 3.062843 5.075918 0.000000 2.369005 1.392724 2.412860 1.402917 2.709291 3.768010 4.140969 2.541964 0.000000 4.234391 5.064726 2.454319 3.799875 2.834625 1.396411 2.453670 4.458334 4.861633 0.000000 3.696181 4.814037 2.853191 4.288723 2.448761 2.460934 1.394874 5.305032 5.015133 1.434161 0.000000 4.691449 4.962456 2.191618 2.800150 3.474450 1.095376 3.947556 2.732557 4.178748 2.164902 3.454670 0.000000 2.581271 3.929114 3.469432 4.624050 2.167622 3.946175 1.094494 6.012375 4.722588 3.463436 2.187123 5.041551 0.000000 4.909064 4.512158 2.910961 2.173758 4.255671 3.057801 5.322318 1.106493 3.276799 4.398938 5.377625 2.535892 6.304231 0.000000 4.848492 4.035735 3.492872 2.167034 4.623017 4.144104 5.931918 1.102578 2.643028 5.534830 6.302827 3.828141 6.790509 1.787012 0.000000 4.909020 4.512031 2.911090 2.173749 4.255729 3.058088 5.322434 1.106496 3.276657 4.399217 5.377830 2.536276 6.304312 1.779275 1.787006 0.000000 3.312390 2.087489 3.427378 2.180363 3.800874 4.702888 5.230781 2.777825 1.095287 5.880038 6.103220 4.951813 5.771853 3.549105 2.416750 3.548884 0.000000 5.329558 6.143528 3.448474 4.699052 3.930259 2.162651 3.437415 5.118922 5.858512 1.095741 2.189921 2.493310 4.363934 4.927444 6.219868 4.927770 6.839154 0.000000 4.573930 5.778411 3.948360 5.384043 3.445477 3.444121 2.163868 6.376299 6.079213 2.191866 1.095329 4.347429 2.533731 6.404197 7.387758 6.404415 7.171563 2.510052 0.000000 C9H8N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:8,10,11,6,7,9,4,3,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:19N2N2C3C3C3C3C3CC3C3C3HHHHHHHH/rB:s1;;s3;s1s3;s3;s5;s4;s2s4;s6;s7s10;s6;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; 1.8685287 1.1206509 0.7036279 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= 3403 NPrTT= 17646 LenC2= 3281 LenP2D= 12017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 6.70D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -456.483148563390 -456.511055784306 -0.027907220916 -456.563876490507 -0.052820706201 -456.413250688677 0.150625801830 -456.600781336605 -0.187530647928 -456.611411431872 -0.010630095267 -456.612740081870 -0.001328649998 -456.612924476670 -0.000184394799 -456.612931597485 -0.000007120816 -456.612932311839 -0.000000714354 -456.613025755362 -0.000093443523 -456.613025836057 -0.000000080695 -456.613025819262 0.000000016795 -456.613025874771 -0.000000055510 -456.613025880883 -0.000000006112 -456.613025881063 -0.000000000180 -456.613025881100 -0.000000000036 -456.613025881102 -0.000000000002 -456.613025881 18 4.543351386220e+02 -2.153670498225e+03 6.962839839166e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104317. IVT= 68188 IEndB= 68188 NGot= 4160749568 MDV= 4128669380 LenX= 4128669380 LenY= 4128653063 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749248 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33070720. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.57D-15 1.67D-09 XBig12= 4.31D+02 1.29D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.57D-15 1.67D-09 XBig12= 1.17D+02 1.99D+00. 57 vectors produced by pass 2 Test12= 5.57D-15 1.67D-09 XBig12= 7.01D-01 1.10D-01. 57 vectors produced by pass 3 Test12= 5.57D-15 1.67D-09 XBig12= 2.96D-04 2.65D-03. 42 vectors produced by pass 4 Test12= 5.57D-15 1.67D-09 XBig12= 6.23D-08 3.86D-05. 7 vectors produced by pass 5 Test12= 5.57D-15 1.67D-09 XBig12= 4.05D-12 2.14D-07. 2 vectors produced by pass 6 Test12= 5.57D-15 1.67D-09 XBig12= 1.59D-15 5.90D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 279 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.524 4.339 120.589 0.002 0.002 48.745 336.059 23.689 283.541 0.006 0.007 75.777 (Enter /mnt/data/applications/G09/g09/l716.exe) PT411.700S 2017-04-30T10:01:44.000+02:00 -14.03382 -14.03362 -9.95266 -9.94848 -9.94299 -9.94028 -9.93136 -9.92911 -9.92799 -9.92380 -9.91571 -0.93518 -0.80204 -0.76836 -0.72771 -0.69208 -0.66608 -0.60310 -0.59065 -0.54607 -0.49637 -0.48642 -0.44835 -0.42734 -0.40502 -0.40500 -0.39209 -0.37905 -0.37364 -0.36083 -0.33887 -0.32925 -0.32744 -0.28019 -0.25624 -0.25459 -0.22523 -0.18177 -0.10742 -0.06948 -0.03568 0.01637 0.07277 0.09121 0.10541 0.10842 0.11886 0.12599 0.13924 0.14645 0.15133 0.15421 0.16686 0.17923 0.20110 0.21838 0.22580 0.23506 0.24325 0.26026 0.26419 0.26944 0.29555 0.30826 0.31278 0.32070 0.32848 0.35077 0.35252 0.35835 0.36328 0.37942 0.38691 0.38901 0.38903 0.40672 0.40916 0.40940 0.45664 0.46028 0.48334 0.50207 0.52163 0.53791 0.54272 0.56209 0.58048 0.60649 0.61239 0.63357 0.66665 0.67491 0.72467 0.75130 0.77825 0.82125 0.88147 0.89051 0.90884 0.94337 0.95683 0.96523 0.99443 1.04924 1.07622 1.10917 1.12590 1.14284 1.16901 1.22306 1.26017 1.32496 1.37445 1.44928 1.49867 22.25785 22.47660 22.54930 22.58426 22.59777 22.63083 22.66767 22.71458 22.75490 31.44032 31.55106 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C C C H H H H H H H H -0.089022 -0.044680 0.282408 0.331092 -0.042229 -0.368615 -0.297209 -0.802258 -0.463763 -0.234643 -0.215489 0.245307 0.264933 0.240016 0.235978 0.240026 0.249012 0.232644 0.236491 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.089022 -0.044680 0.282408 0.331092 -0.042229 -0.123308 -0.032276 -0.086237 -0.214751 -0.001999 0.021002 0.00000 5.49123109e-01 2.07022692e+00 9.37418827e-05 1.54523859e+02 4.33891287e+00 1.20588801e+02 1.93291009e-03 2.45366203e-03 4.87451320e+01 -3.3278 -2.6246 -0.0006 -0.0003 0.0005 13.7637 127.5456 157.1957 181.8814 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 127.5206 157.1669 181.8803 226.2675 257.6304 409.0188 431.7378 465.4287 469.1077 519.8716 540.6741 561.6191 650.0091 690.0196 774.8037 792.1874 801.9080 858.9252 882.9170 897.3683 974.6878 980.1055 1004.0648 1015.1024 1041.9603 1062.4364 1076.7721 1122.1773 1155.2847 1184.4383 1225.9559 1264.2043 1294.1484 1388.2769 1395.7584 1407.7782 1440.9351 1466.5824 1467.2550 1498.6000 1520.1181 1562.2040 1621.2212 2978.5957 3055.7534 3094.8571 3131.1063 3144.3942 3146.0256 3158.7240 3173.4697 3.4386 1.4066 2.1795 4.0422 3.0461 3.1912 4.2005 3.8360 5.9439 6.2857 3.3239 7.2860 4.1130 5.5433 1.2959 3.4715 5.9018 6.0430 1.5614 1.2971 1.3566 1.9795 1.3305 2.4259 1.5761 4.4360 2.6496 2.2474 2.1561 1.2909 4.2616 1.6323 1.5865 2.7413 1.3741 2.2303 3.2864 1.0459 1.2244 3.4633 4.0437 5.7580 6.2764 1.0377 1.0971 1.0986 1.0856 1.0899 1.0923 1.0959 1.0995 0.0329 0.0205 0.0425 0.1219 0.1191 0.3145 0.4613 0.4896 0.7707 1.0009 0.5725 1.3540 1.0239 1.5550 0.4584 1.2836 2.2361 2.6267 0.7171 0.6154 0.7593 1.1203 0.7903 1.4728 1.0082 2.9502 1.8100 1.6674 1.6955 1.0670 3.7738 1.5371 1.5655 3.1129 1.5772 2.6042 4.0203 1.3254 1.5531 4.5826 5.5053 8.2793 9.7195 5.4242 6.0356 6.1999 6.2707 6.3490 6.3698 6.4424 6.5241 1.4130 0.3644 2.6398 2.4575 0.9556 5.1032 2.1405 1.6440 0.8852 0.0849 3.0233 1.1423 0.7906 2.5581 92.2504 0.7417 1.2798 0.4890 1.6721 15.9205 2.3531 3.3291 0.1451 5.7508 6.9549 1.9996 1.1516 7.3719 13.1178 2.4589 4.2456 0.3709 6.5280 2.2665 5.6172 26.5520 14.1684 16.5435 13.2759 13.8267 4.7168 16.2871 2.6958 17.8359 14.3000 17.0900 0.5316 6.4114 20.5576 18.8009 17.6377 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.14 0.00 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.22 0.00 0.00 -0.20 0.00 0.00 -0.24 0.00 0.00 0.07 0.00 0.00 0.14 0.00 0.00 -0.13 0.00 0.00 0.39 0.00 0.00 -0.36 0.14 -0.11 -0.27 0.00 0.00 -0.40 -0.14 0.11 -0.27 0.00 0.00 0.07 0.00 0.00 0.27 0.00 0.00 -0.25 0.00 0.00 -0.09 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.10 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 -0.06 0.00 0.00 -0.01 -0.40 -0.23 -0.33 0.00 0.00 0.48 0.40 0.24 -0.32 0.00 0.00 0.21 0.00 0.00 0.10 0.00 0.00 0.15 0.00 0.00 0.07 0.00 0.00 -0.10 0.00 0.00 0.14 0.00 0.00 0.04 0.00 0.00 0.13 0.00 0.00 0.10 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.13 0.00 0.00 -0.08 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 0.02 -0.35 -0.22 -0.28 0.00 0.00 0.43 0.35 0.22 -0.28 0.00 0.00 -0.30 0.00 0.00 -0.19 0.00 0.00 -0.27 0.00 0.00 0.25 0.00 0.00 0.15 0.00 0.00 -0.16 0.00 0.00 -0.18 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 0.14 0.00 0.00 -0.22 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.18 -0.30 0.12 0.12 0.00 0.00 0.50 0.30 -0.12 0.12 0.00 0.00 -0.32 0.00 0.00 0.34 0.00 0.00 0.04 -0.02 -0.06 0.00 -0.03 -0.03 0.00 -0.02 -0.10 0.00 0.01 -0.05 0.00 0.00 -0.08 0.00 -0.13 -0.02 0.00 0.03 0.03 0.00 0.31 0.08 0.00 -0.04 -0.02 0.00 -0.12 0.09 0.00 -0.06 0.11 0.00 -0.22 -0.06 0.00 0.13 0.06 0.00 0.47 0.00 0.00 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