Gaussian 09 GINC-KIMIK2077 CBGUSER 000078761 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.07639999999998 0 1 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:20O1O1NNCCC3C3CCHHHHHHHHHH/rB:;;;s3;s4;s1s3s6;s2s4s5;s3;s4;s5;s6;s5;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8582.inp" -scrdir="/scratch/" chk=000078761.chk nprocshared=4 mem=3GB #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 000078761 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 (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 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 7 8 5 7 9 6 8 10 8 11 13 7 12 14 15 16 17 18 19 20 1.2296 1.2295 1.457 1.3956 1.4531 1.4568 1.3957 1.4531 1.5127 1.0944 1.0943 1.5126 1.0943 1.0944 1.0938 1.0934 1.0931 1.0931 1.0938 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 8 3 3 3 8 8 11 4 4 4 7 7 12 1 1 3 2 2 4 3 3 3 15 15 16 4 4 4 18 18 19 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 9 9 8 10 10 8 11 13 11 13 13 7 12 14 12 14 14 3 6 6 4 5 5 15 16 17 16 17 17 18 19 20 19 20 20 119.8923 117.7668 120.8322 119.896 117.7707 120.8278 108.6836 109.5782 109.3736 108.8861 110.0103 110.2831 108.6923 109.3776 109.5817 110.0029 108.882 110.2787 125.4003 121.3213 113.0145 125.4132 121.3103 113.0112 108.6712 109.0361 111.0389 109.8486 109.0619 109.1718 111.0362 108.6704 109.0365 109.0776 109.1632 109.8445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 9 9 9 5 5 9 9 5 5 5 7 7 7 8 8 8 10 10 10 6 6 10 10 6 6 6 8 8 8 3 3 11 11 13 13 4 4 12 12 14 14 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 8 8 8 8 8 8 7 7 7 7 7 7 8 11 13 8 11 13 1 6 1 6 15 16 17 15 16 17 7 12 14 7 12 14 2 5 2 5 18 19 20 18 19 20 2 4 2 4 2 4 1 3 1 3 1 3 -52.0807 -170.9577 68.0397 141.8086 22.9316 -98.0711 -162.458 11.6754 3.2204 177.3537 62.2293 -57.4884 -177.8148 -103.7446 136.5378 16.2113 -52.0735 68.0454 -170.9527 141.8021 -98.0789 22.923 -162.4543 11.6636 3.2393 177.3572 -177.8056 62.2212 -57.4912 16.2056 -103.7676 136.52 -146.9372 38.6729 -27.6263 157.9839 93.3383 -81.0515 -146.9309 38.6661 93.3389 -81.0641 -27.6131 157.9838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 120 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3136 LenP2D= 11438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.60D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00301 0.00437 0.00950 0.00989 0.01204 0.01325 0.02708 0.03782 0.03843 0.05508 0.06459 0.06713 0.07480 0.07592 0.07719 0.07748 0.10601 0.10648 0.12170 0.12437 0.15858 0.16000 0.16000 0.16002 0.16444 0.16783 0.22964 0.23388 0.23448 0.24907 0.25045 0.25073 0.27401 0.30067 0.31734 0.34283 0.34312 0.34341 0.34357 0.34381 0.34401 0.34415 0.34454 0.34673 0.35194 0.35577 0.37197 0.37843 0.39550 0.43986 0.45637 0.81317 0.91270 RFO step: Lambda=-2.06662454D-08. 1 2 3 0.00239529 0.00000278 0.00000000 0.00000773 0.00000749 0.00000749 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 A33 A34 A35 A36 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 2.40000 2.40000 2.78359 2.60869 2.78467 2.78359 2.60869 2.78467 2.89433 2.08924 2.09948 2.89433 2.09948 2.08924 2.09139 2.08984 2.07992 2.07992 2.09139 2.08984 2.15663 2.03370 2.08897 2.15663 2.03370 2.08897 2.03668 1.90563 1.93024 1.84999 1.87551 1.85618 2.03668 1.93024 1.90563 1.87551 1.84999 1.85618 2.15771 2.08046 2.04496 2.15771 2.08046 2.04496 1.93132 1.92740 1.88676 1.89921 1.90627 1.91276 1.88676 1.93131 1.92740 1.90628 1.91275 1.89921 -0.35351 -2.44968 1.79686 2.88317 0.78700 -1.24964 -3.05236 0.07773 -0.00872 3.12137 1.00144 -1.10255 3.08824 -2.04896 2.13024 0.03784 -0.35350 1.79688 -2.44967 2.88319 -1.24961 0.78703 -3.05229 0.07771 -0.00866 3.12134 3.08816 1.00135 -1.10263 0.03777 -2.04903 2.13017 -2.88306 0.26958 -0.75746 2.39518 1.22177 -1.90877 -2.88300 0.26957 1.22183 -1.90879 -0.75741 2.39516 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00005 -0.00005 0.00010 -0.00002 0.00000 0.00010 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00003 0.00018 -0.00019 0.00006 0.00018 -0.00019 0.00006 -0.00001 -0.00011 0.00009 -0.00003 -0.00001 0.00009 -0.00001 0.00009 -0.00011 -0.00004 -0.00002 0.00008 0.00010 -0.00005 -0.00005 0.00009 -0.00005 -0.00005 -0.00008 0.00006 0.00005 -0.00002 0.00010 -0.00010 0.00005 -0.00008 0.00006 0.00010 -0.00011 -0.00002 0.00123 0.00137 0.00128 0.00057 0.00070 0.00061 -0.00102 -0.00153 -0.00035 -0.00085 -0.00071 -0.00067 -0.00061 -0.00135 -0.00131 -0.00125 0.00130 0.00132 0.00141 0.00064 0.00066 0.00075 -0.00079 -0.00160 -0.00013 -0.00093 -0.00060 -0.00071 -0.00066 -0.00123 -0.00134 -0.00130 -0.00041 0.00036 -0.00058 0.00019 -0.00050 0.00027 -0.00018 0.00030 -0.00027 0.00021 -0.00034 0.00014 0.00004 0.00004 -0.00007 -0.00006 0.00001 -0.00007 -0.00006 0.00001 0.00000 0.00006 -0.00001 0.00000 -0.00001 0.00006 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00017 -0.00005 -0.00006 0.00017 -0.00005 -0.00005 0.00021 0.00013 -0.00021 0.00014 -0.00018 -0.00011 0.00021 -0.00022 0.00014 -0.00017 0.00013 -0.00011 -0.00014 -0.00004 0.00019 -0.00014 -0.00004 0.00019 -0.00012 0.00009 0.00000 0.00001 0.00009 -0.00007 0.00000 -0.00012 0.00009 0.00009 -0.00007 0.00001 0.00239 0.00196 0.00213 0.00156 0.00113 0.00130 -0.00075 -0.00090 0.00010 -0.00005 -0.00055 -0.00055 -0.00051 -0.00136 -0.00135 -0.00131 0.00235 0.00210 0.00192 0.00150 0.00125 0.00108 -0.00093 -0.00086 -0.00005 0.00001 -0.00049 -0.00052 -0.00052 -0.00131 -0.00135 -0.00135 -0.00137 -0.00143 -0.00096 -0.00102 -0.00110 -0.00116 -0.00154 -0.00140 -0.00127 -0.00112 -0.00113 -0.00098 -0.00001 -0.00001 0.00003 -0.00009 0.00001 0.00003 -0.00009 0.00001 0.00002 0.00004 -0.00003 0.00002 -0.00003 0.00004 -0.00001 0.00003 0.00002 0.00002 -0.00001 0.00003 0.00038 -0.00025 0.00000 0.00038 -0.00025 -0.00001 0.00023 0.00001 -0.00013 0.00010 -0.00020 -0.00002 0.00023 -0.00013 0.00002 -0.00022 0.00010 -0.00002 -0.00006 -0.00011 0.00016 -0.00006 -0.00011 0.00016 -0.00020 0.00015 0.00005 -0.00001 0.00019 -0.00018 0.00005 -0.00020 0.00015 0.00019 -0.00018 -0.00001 0.00362 0.00332 0.00341 0.00212 0.00183 0.00192 -0.00177 -0.00243 -0.00024 -0.00090 -0.00126 -0.00121 -0.00111 -0.00271 -0.00266 -0.00257 0.00364 0.00342 0.00333 0.00214 0.00191 0.00183 -0.00171 -0.00246 -0.00018 -0.00092 -0.00108 -0.00123 -0.00118 -0.00255 -0.00269 -0.00265 -0.00178 -0.00107 -0.00154 -0.00083 -0.00160 -0.00089 -0.00173 -0.00109 -0.00154 -0.00091 -0.00147 -0.00084 2.40000 2.39999 2.78362 2.60861 2.78468 2.78362 2.60860 2.78468 2.89435 2.08928 2.09945 2.89435 2.09945 2.08928 2.09138 2.08987 2.07994 2.07994 2.09138 2.08987 2.15701 2.03345 2.08897 2.15701 2.03345 2.08897 2.03690 1.90565 1.93011 1.85009 1.87531 1.85617 2.03691 1.93011 1.90565 1.87530 1.85010 1.85616 2.15765 2.08035 2.04512 2.15765 2.08035 2.04512 1.93112 1.92755 1.88681 1.89920 1.90646 1.91258 1.88681 1.93111 1.92755 1.90647 1.91257 1.89920 -0.34990 -2.44636 1.80028 2.88529 0.78883 -1.24772 -3.05413 0.07530 -0.00896 3.12047 1.00018 -1.10376 3.08712 -2.05167 2.12757 0.03527 -0.34986 1.80030 -2.44634 2.88533 -1.24770 0.78886 -3.05401 0.07526 -0.00884 3.12042 3.08708 1.00012 -1.10381 0.03523 -2.05172 2.12752 -2.88484 0.26852 -0.75900 2.39435 1.22017 -1.90966 -2.88472 0.26848 1.22029 -1.90969 -0.75887 2.39433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000007 0.009271 0.002395 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.841067e-07 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 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 7 8 5 7 9 6 8 10 8 11 13 7 12 14 15 16 17 18 19 20 1.27 1.27 1.473 1.3805 1.4736 1.473 1.3805 1.4736 1.5316 1.1056 1.111 1.5316 1.111 1.1056 1.1067 1.1059 1.1006 1.1006 1.1067 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 6 6 8 3 3 3 8 8 11 4 4 4 7 7 12 1 1 3 2 2 4 3 3 3 15 15 16 4 4 4 18 18 19 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 9 9 8 10 10 8 11 13 11 13 13 7 12 14 12 14 14 3 6 6 4 5 5 15 16 17 16 17 17 18 19 20 19 20 20 123.5659 116.5225 119.6892 123.566 116.5222 119.6893 116.6931 109.1847 110.5947 105.9967 107.4589 106.3515 116.6931 110.5948 109.1844 107.459 105.9967 106.3515 123.6275 119.2017 117.1676 123.6275 119.2016 117.1676 110.6563 110.4317 108.1034 108.8166 109.2214 109.5929 108.1034 110.6561 110.4319 109.2217 109.5927 108.8166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 9 9 9 5 5 9 9 5 5 5 7 7 7 8 8 8 10 10 10 6 6 10 10 6 6 6 8 8 8 3 3 11 11 13 13 4 4 12 12 14 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 8 8 8 8 8 8 7 7 7 7 7 8 11 13 8 11 13 1 6 1 6 15 16 17 15 16 17 7 12 14 7 12 14 2 5 2 5 18 19 20 18 19 20 2 4 2 4 2 4 1 3 1 3 1 -20.2548 -140.3564 102.9526 165.1933 45.0918 -71.5992 -174.8874 4.4533 -0.4993 178.8414 57.3781 -63.1714 176.943 -117.3969 122.0536 2.168 -20.2541 102.9536 -140.3556 165.1948 -71.5974 45.0934 -174.8835 4.4526 -0.4963 178.8398 176.9385 57.3733 -63.1761 2.1643 -117.4008 122.0497 -165.1872 15.446 -43.3995 137.2337 70.0024 -109.3644 -165.1835 15.4454 70.0058 -109.3653 -43.3961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.07639999999998 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:20O1O1NNCCC3C3CCHHHHHHHHHH/rB:;;;s3;s4;s1s3s6;s2s4s5;s3;s4;s5;s6;s5;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.319513 0.000000 2.334027 3.506368 0.000000 3.506325 2.334208 2.676244 0.000000 3.611938 2.394361 1.457013 2.426239 0.000000 2.394457 3.611878 2.426149 1.456797 2.729521 0.000000 1.229587 4.107347 1.395595 2.412996 2.469281 1.512581 0.000000 4.107375 1.229546 2.413100 1.395685 1.512655 2.469216 2.888011 0.000000 2.863884 4.591269 1.453143 4.088955 2.491436 3.798428 2.477521 3.668750 0.000000 4.591169 2.864079 4.088859 1.453091 3.798448 2.491257 3.668587 2.477499 5.463218 0.000000 4.420446 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6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13246 0.85924 0.97135 0.84000 1.13390 1.22626 1.04425 0.28157 0.37328 0.37486 1.13246 0.85924 0.97135 0.83998 1.13398 1.22620 1.04425 0.28158 0.37321 0.37484 1.15915 0.83115 0.82177 0.65250 0.99188 0.95687 1.14658 0.13784 0.06209 0.35570 1.15915 0.83115 0.82176 0.65242 0.99194 0.95687 1.14661 0.13775 0.06211 0.35566 1.17423 0.81414 0.73698 0.66014 0.82369 0.92822 0.93344 0.04592 0.18426 0.19803 1.17423 0.81414 0.73698 0.66006 0.82376 0.92828 0.93347 0.04590 0.18427 0.19803 1.17448 0.81417 0.79201 0.18430 0.89457 0.85269 0.76631 0.06590 0.07052 0.16118 1.17448 0.81417 0.79201 0.18435 0.89455 0.85268 0.76630 0.06592 0.07054 0.16117 1.17421 0.81439 0.73609 0.69011 0.85152 0.91379 0.94687 0.12943 0.17885 0.19554 1.17421 0.81439 0.73608 0.69013 0.85154 0.91377 0.94685 0.12943 0.17884 0.19554 0.51128 0.22279 0.51544 0.23332 0.51544 0.23331 0.51129 0.22276 0.51650 0.25296 0.51596 0.24967 0.50805 0.21540 0.50806 0.21540 0.51651 0.25293 0.51590 0.24977 -0.0005 -0.0004 -1.2941 1.2941 -70.1648 -59.0616 -56.6834 -17.2476 -0.0004 0.0000 -8.1949 2.9084 5.2865 -17.2476 -0.0004 0.0000 0.0036 -0.0023 -2.6769 -0.0005 -0.0029 3.2825 -0.0007 -0.0007 -0.2490 -3.7539 -1139.4318 -610.2773 -123.7191 -59.5867 0.0012 -4.4339 -0.0047 -0.0011 0.0001 -325.5579 -194.8573 -120.2287 -0.0010 0.0030 10.0634 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:20O1O1NNCCC3C3CCHHHHHHHHHH/rB:;;;s3;s4;s1s3s6;s2s4s5;s3;s4;s5;s6;s5;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.495136 0.000000 2.336766 3.700612 0.000000 3.700606 2.336766 2.845576 0.000000 3.689174 2.420096 1.473014 2.486422 0.000000 2.420097 3.689172 2.486423 1.473013 2.899112 0.000000 1.270027 4.231112 1.380460 2.557837 2.514756 1.531614 0.000000 4.231107 1.270027 2.557838 1.380460 1.531614 2.514757 2.965413 0.000000 2.822464 4.880374 1.473586 4.312074 2.505951 3.857161 2.468241 3.879000 0.000000 4.880365 2.822466 4.312076 1.473586 3.857160 2.505948 3.879001 2.468241 5.774107 0.000000 4.399855 2.584167 2.112436 3.261659 1.105578 3.816305 3.319781 2.121660 2.665828 4.513258 0.000000 2.778819 4.234260 3.117864 2.134336 3.489576 1.110997 2.145043 3.137276 4.403591 2.883388 4.529979 0.000000 4.234273 2.778793 2.134336 3.117855 1.110998 3.489568 3.137268 2.145041 2.883406 4.403576 1.774323 3.774609 0.000000 2.584150 4.399859 3.261656 2.112433 3.816301 1.105579 2.121661 3.319776 4.513250 2.665829 4.602712 1.774323 4.529969 0.000000 3.559724 5.165759 2.132340 4.854423 2.774387 4.473220 3.185031 4.267377 1.106717 6.324891 2.948775 4.823785 2.713456 5.275307 0.000000 3.600811 4.978229 2.128906 4.735569 2.813461 4.499024 3.209370 4.142892 1.105896 6.145032 2.525588 5.210815 3.349432 5.056529 1.799265 0.000000 2.320039 5.750942 2.095433 4.803406 3.420943 4.030708 2.504372 4.645480 1.100649 6.226010 3.693100 4.510193 3.818678 4.509428 1.799527 1.802991 0.000000 5.750941 2.320041 4.803414 2.095433 4.030708 3.420939 4.645486 2.504372 6.226020 1.100649 4.509448 3.818642 4.510162 3.693112 6.707880 6.480220 6.823890 0.000000 5.165714 3.559752 4.854406 2.132338 4.473226 2.774345 4.267340 3.185053 6.324874 1.106717 5.275323 2.713397 4.823783 2.948724 6.780085 6.842595 6.707853 1.799531 0.000000 4.978250 3.600789 4.735584 2.128909 4.499019 2.813495 4.142926 3.209351 6.145041 1.105897 5.056521 3.349462 5.210801 2.525635 6.842618 6.434693 6.480219 1.802989 1.799264 0.000000 2.1927374 1.0657112 0.7358770 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3132 LenP2D= 11310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.27D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -493.723956233378 -493.513047400532 0.210908832846 -493.907653553277 -0.394606152746 -493.955290229637 -0.047636676360 -493.969450638660 -0.014160409023 -493.972440994550 -0.002990355890 -493.972503263465 -0.000062268914 -493.972507711551 -0.000004448086 -493.972512902042 -0.000005190491 -493.972512830648 0.000000071394 -493.972513009499 -0.000000178852 -493.972513078671 -0.000000069172 -493.972513081734 -0.000000003063 -493.972513081976 -0.000000000242 -493.972513082037 -0.000000000060 -493.972513082037 -0.000000000001 -493.972513082 16 4.923326626030e+02 -2.272667777886e+03 7.271812111868e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27407689. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.89332037e-04 -1.51535362e-04 -5.09156511e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.044712916 0.025050658 0.015760878 -0.044768542 -0.025041834 0.015788744 0.012277723 0.016617636 0.005792582 -0.012365740 -0.016765236 0.005849983 0.005606386 0.007141245 0.010258529 -0.005526144 -0.007076373 0.010185336 -0.022885769 -0.029090362 -0.019357675 0.022990375 0.029118061 -0.019423481 0.001189010 -0.000851329 -0.000671105 -0.001148459 0.000941628 -0.000576164 -0.002039580 -0.003569251 -0.001305953 0.002880321 0.004907864 -0.011715345 -0.002883788 -0.004905254 -0.011704732 0.002035391 0.003592053 -0.001300096 0.008134469 -0.006875266 -0.004132988 0.000401831 -0.006724712 0.004829861 0.001935248 0.005149627 0.000554840 -0.001962417 -0.005153633 0.000545944 -0.008157464 0.006877744 -0.004142770 -0.000425767 0.006656733 0.004763611 0.044768542 0.013781062 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -493.986855349610 -493.986866290146 -0.000010940535 -493.986866251876 0.000000038269 -493.986866317681 -0.000000065805 -493.986866347374 -0.000000029693 -493.986866348699 -0.000000001325 -493.986866348771 -0.000000000073 -493.986866348777 -0.000000000005 -493.986866348784 -0.000000000007 -493.986866349 9 4.917137223614e+02 -2.249774141645e+03 7.160977749409e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27405389. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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= 7260 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 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 -18.739836 -18.739835 -14.052364 -14.052356 -10.013269 -10.013265 -9.961206 -9.961198 -9.936041 -9.936038 -0.963067 -0.952291 -0.880777 -0.864223 -0.704736 -0.697496 -0.646841 -0.638712 -0.543522 -0.509972 -0.467078 -0.456973 -0.456910 -0.426528 -0.414026 -0.399334 -0.391518 -0.380491 -0.364589 -0.359466 -0.357077 -0.338352 -0.332980 -0.312583 -0.225376 -0.221516 -0.211854 -0.208413 -0.035139 -0.029520 0.051434 0.066842 0.085236 0.091001 0.094752 0.106357 0.111438 0.142915 0.144950 0.153856 0.156261 0.167282 0.167805 0.184624 0.186023 0.196052 0.200945 0.209976 0.223674 0.247665 0.252685 0.259985 0.276393 0.288943 0.306629 0.325654 0.328308 0.342483 0.375221 0.380241 0.402910 0.404543 0.429797 0.444821 0.448963 0.452629 0.493897 0.509787 0.558389 0.632044 0.648065 0.653700 0.699327 0.754894 0.763416 0.785590 0.824022 0.835114 0.838323 0.853745 0.859862 0.906498 0.916548 0.931979 0.989426 1.002953 1.009879 1.045850 1.062705 1.096119 1.099577 1.134277 1.155942 1.216992 1.245613 1.265677 1.367853 1.490740 1.664814 1.691664 22.370886 22.425389 22.533711 22.549356 22.580087 22.595411 31.441790 31.494968 41.543250 41.562411 29.117656 29.117942 22.045973 22.047159 15.957460 15.957980 15.956277 15.957066 15.957157 15.957501 2.282540 2.484752 2.208046 2.067917 1.475062 1.807790 1.583371 1.547485 1.739174 1.430086 1.021022 1.463310 1.546646 1.071378 1.534138 1.131038 1.510413 1.089525 1.403098 1.378978 2.097188 2.112891 1.474551 1.626309 1.916736 2.210001 2.315681 2.255565 2.168760 2.043547 1.422364 1.237061 1.681498 1.435504 1.385650 1.503750 1.865965 0.940348 1.345757 1.078299 1.366511 1.252681 1.209676 1.352512 1.699617 1.382844 1.050656 1.434873 2.020015 1.252990 1.621643 2.027369 1.329128 1.702545 2.414897 2.298580 2.121348 1.823758 1.727611 1.428614 1.514561 2.031734 1.821061 2.211726 1.891119 3.151640 3.071735 3.582934 2.285794 2.235445 2.332965 2.308468 2.499684 2.647116 2.904153 2.723552 2.642904 2.699360 2.577273 2.643117 2.879450 3.120445 2.727885 2.948580 2.708283 2.623466 2.795355 2.641030 2.740598 2.566020 2.663447 2.684719 2.836994 2.702853 2.740151 3.143913 3.665335 3.700757 5.158733 5.197555 57.408884 57.407374 57.390656 57.391366 57.387125 57.390768 80.075681 80.071493 105.845531 105.843493 4.917137223614D+02 PT1181.400S 2017-06-12T13:26:54.000+02:00 Mulliken charges: 1 1 2 3 4 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13252 0.85919 0.97218 0.86355 1.10631 1.22309 1.04683 0.28391 0.39846 0.39079 1.13252 0.85919 0.97218 0.86355 1.10631 1.22309 1.04683 0.28391 0.39846 0.39079 1.15919 0.83113 0.82306 0.66876 0.95041 0.95888 1.17155 0.09624 0.04936 0.41746 1.15919 0.83113 0.82306 0.66876 0.95041 0.95888 1.17155 0.09624 0.04936 0.41746 1.17428 0.81420 0.73527 0.65216 0.79699 0.89977 0.96398 0.03877 0.15039 0.21933 1.17428 0.81420 0.73527 0.65216 0.79699 0.89977 0.96398 0.03878 0.15039 0.21932 1.17452 0.81418 0.79060 0.22506 0.89083 0.84887 0.75019 0.07750 0.05480 0.17124 1.17452 0.81418 0.79060 0.22506 0.89083 0.84887 0.75019 0.07750 0.05481 0.17124 1.17424 0.81438 0.73336 0.70290 0.82719 0.91803 0.94677 0.11793 0.17489 0.20187 1.17424 0.81438 0.73336 0.70290 0.82720 0.91803 0.94677 0.11793 0.17489 0.20187 0.50702 0.23471 0.50698 0.23791 0.50698 0.23791 0.50702 0.23471 0.51024 0.26148 0.51019 0.25657 0.50234 0.21517 0.50234 0.21517 0.51024 0.26148 0.51019 0.25657 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C H H H H H H H H H H -0.276835 -0.276834 -0.126050 -0.126049 -0.445147 -0.445147 0.202205 0.202203 -0.611558 -0.611558 0.258273 0.255109 0.255111 0.258274 0.228275 0.233240 0.282487 0.282487 0.228274 0.233242 0.00000 -4.44320275e-06 -4.09996334e-06 -2.51751495e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.6399 0.6399 -71.2755 -58.1523 -57.8176 -18.5049 0.0004 0.0003 -8.8604 4.2629 4.5975 -18.5049 0.0004 0.0003 -0.0052 -0.0026 0.5532 -0.0021 -0.0020 1.4421 -0.0015 -0.0008 0.6197 -1.7743 -1280.8484 -640.9734 -86.5216 -68.7509 0.0151 3.1789 0.0030 0.0124 0.0023 -349.4769 -218.6008 -110.2206 0.0037 0.0057 12.7183 0 -493.9868663 5.694E-9 1.144E-5 -6.5874816,3.1693248,3.4181568,-13.7579358,0.0003145,0.0002302 C01 [X(C6H10N2O2)] -0.0000044 -0.0000041 -0.2517515 @ 0.000014061 -0.000010358 0.000001436 -0.000013655 0.000010066 0.000005679 0.000009770 0.000001630 -0.000041641 -0.000009964 -0.000001797 -0.000040803 0.000005133 0.000010300 0.000017943 -0.000004775 -0.000009703 0.000018163 -0.000000761 0.000003121 0.000031891 0.000000074 -0.000002623 0.000022337 -0.000009005 -0.000001557 -0.000003412 0.000008909 0.000001456 -0.000002978 -0.000000093 -0.000004733 -0.000005970 0.000001755 0.000002038 -0.000005232 -0.000002407 -0.000002085 -0.000004749 0.000000949 0.000004397 -0.000006389 -0.000012452 -0.000008379 -0.000000737 0.000010839 0.000005127 0.000004247 0.000004227 -0.000001553 0.000003581 -0.000004259 0.000001631 0.000003313 0.000012225 0.000008068 -0.000000819 -0.000010571 -0.000005046 0.000004140 132.07639999999998 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:20O1O1NNCCC3C3CCHHHHHHHHHH/rB:;;;s3;s4;s1s3s6;s2s4s5;s3;s4;s5;s6;s5;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000078761 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:20O1O1NNCCC3C3CCHHHHHHHHHH/rB:;;;s3;s4;s1s3s6;s2s4s5;s3;s4;s5;s6;s5;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3011.inp" -scrdir="/scratch/" chk=000078761-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078761 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 (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| 0.000108 0.000038 0.107585 0.038717 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.784113e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 547.9758034511 120 280 120 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:20O1O1NNCCC3C3CCHHHHHHHHHH/rB:;;;s3;s4;s1s3s6;s2s4s5;s3;s4;s5;s6;s5;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.495135 0.000000 2.336766 3.700612 0.000000 3.700605 2.336766 2.845576 0.000000 3.689173 2.420097 1.473013 2.486422 0.000000 2.420096 3.689172 2.486423 1.473013 2.899111 0.000000 1.270027 4.231111 1.380460 2.557837 2.514755 1.531614 0.000000 4.231106 1.270027 2.557837 1.380460 1.531614 2.514756 2.965412 0.000000 2.822464 4.880374 1.473586 4.312074 2.505952 3.857160 2.468241 3.879000 0.000000 4.880366 2.822466 4.312076 1.473587 3.857160 2.505948 3.879001 2.468242 5.774108 0.000000 4.399855 2.584168 2.112436 3.261659 1.105579 3.816305 3.319781 2.121660 2.665828 4.513259 0.000000 2.778819 4.234260 3.117864 2.134336 3.489575 1.110997 2.145043 3.137276 4.403591 2.883389 4.529979 0.000000 4.234272 2.778793 2.134336 3.117855 1.110998 3.489568 3.137268 2.145041 2.883406 4.403576 1.774323 3.774608 0.000000 2.584150 4.399859 3.261656 2.112433 3.816301 1.105579 2.121660 3.319775 4.513250 2.665830 4.602712 1.774322 4.529969 0.000000 3.559724 5.165759 2.132340 4.854422 2.774387 4.473220 3.185031 4.267376 1.106717 6.324891 2.948775 4.823785 2.713456 5.275307 0.000000 3.600811 4.978229 2.128905 4.735569 2.813461 4.499023 3.209370 4.142892 1.105896 6.145033 2.525589 5.210815 3.349432 5.056528 1.799265 0.000000 2.320039 5.750942 2.095432 4.803405 3.420942 4.030707 2.504372 4.645479 1.100648 6.226011 3.693099 4.510193 3.818677 4.509427 1.799527 1.802990 0.000000 5.750941 2.320040 4.803414 2.095433 4.030707 3.420938 4.645486 2.504372 6.226020 1.100648 4.509448 3.818642 4.510162 3.693112 6.707879 6.480220 6.823889 0.000000 5.165713 3.559751 4.854406 2.132337 4.473225 2.774345 4.267339 3.185053 6.324874 1.106717 5.275323 2.713397 4.823782 2.948724 6.780085 6.842594 6.707852 1.799530 0.000000 4.978251 3.600789 4.735585 2.128909 4.499018 2.813495 4.142926 3.209351 6.145042 1.105897 5.056522 3.349462 5.210801 2.525637 6.842618 6.434694 6.480219 1.802988 1.799264 0.000000 C6H10N2O2 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 0 132.07639999999998 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,9.1,10.1/rA:20O1O1NNCCC3C3CCHHHHHHHHHH/rB:;;;s3;s4;s1s3s6;s2s4s5;s3;s4;s5;s6;s5;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 2.1927379 1.0657112 0.7358770 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= 3240 NPrTT= 16530 LenC2= 3132 LenP2D= 11310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.27D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -493.730777670491 -493.392995238427 0.337782432064 -493.783588682228 -0.390593443801 -493.985070933779 -0.201482251551 -493.985224838024 -0.000153904245 -493.986721336715 -0.001496498691 -493.986791140560 -0.000069803845 -493.986804098107 -0.000012957547 -493.986804839669 -0.000000741562 -493.986858510656 -0.000053670987 -493.986858679224 -0.000000168568 -493.986858641194 0.000000038030 -493.986858687657 -0.000000046463 -493.986858690404 -0.000000002747 -493.986858690465 -0.000000000061 -493.986858690479 -0.000000000014 -493.986858690477 0.000000000002 -493.986858690 17 4.917137934065e+02 -2.249774351253e+03 7.160978957050e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27405589. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27402277. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.95D-15 1.59D-09 XBig12= 1.69D+02 7.35D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.95D-15 1.59D-09 XBig12= 3.64D+01 1.96D+00. 60 vectors produced by pass 2 Test12= 4.95D-15 1.59D-09 XBig12= 1.79D-01 5.47D-02. 60 vectors produced by pass 3 Test12= 4.95D-15 1.59D-09 XBig12= 7.12D-05 1.08D-03. 36 vectors produced by pass 4 Test12= 4.95D-15 1.59D-09 XBig12= 6.91D-09 1.12D-05. 4 vectors produced by pass 5 Test12= 4.95D-15 1.59D-09 XBig12= 1.51D-12 1.63D-07. 1 vectors produced by pass 6 Test12= 4.95D-15 1.59D-09 XBig12= 3.21D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 281 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.934 -0.692 98.805 0.001 -0.001 54.075 140.382 -28.173 201.462 0.001 -0.002 86.094 (Enter /mnt/data/applications/G09/g09/l716.exe) PT537.300S 2017-06-12T13:29:25.000+02:00 -18.73984 -18.73984 -14.05236 -14.05235 -10.01327 -10.01326 -9.96120 -9.96120 -9.93604 -9.93603 -0.96307 -0.95229 -0.88078 -0.86422 -0.70474 -0.69749 -0.64684 -0.63871 -0.54352 -0.50997 -0.46708 -0.45697 -0.45691 -0.42653 -0.41402 -0.39933 -0.39152 -0.38049 -0.36459 -0.35946 -0.35707 -0.33835 -0.33298 -0.31258 -0.22538 -0.22152 -0.21185 -0.20841 -0.03513 -0.02952 0.05144 0.06685 0.08524 0.09100 0.09475 0.10639 0.11144 0.14294 0.14496 0.15387 0.15627 0.16729 0.16782 0.18464 0.18602 0.19606 0.20102 0.20998 0.22368 0.24767 0.25270 0.25999 0.27644 0.28895 0.30664 0.32564 0.32832 0.34247 0.37526 0.38027 0.40292 0.40451 0.42978 0.44481 0.44895 0.45263 0.49393 0.50979 0.55834 0.63204 0.64805 0.65369 0.69935 0.75490 0.76344 0.78563 0.82404 0.83512 0.83831 0.85374 0.85989 0.90650 0.91656 0.93198 0.98943 1.00294 1.00988 1.04585 1.06270 1.09613 1.09958 1.13428 1.15595 1.21699 1.24562 1.26569 1.36789 1.49074 1.66484 1.69166 22.37089 22.42539 22.53371 22.54935 22.58009 22.59541 31.44180 31.49497 41.54325 41.56241 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 O O N N C C C C C C H H H H H H H H H H -0.276845 -0.276844 -0.126173 -0.126172 -0.444996 -0.444997 0.202249 0.202247 -0.611504 -0.611504 0.258240 0.255074 0.255076 0.258242 0.228245 0.233215 0.282493 0.282493 0.228243 0.233217 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.276845 -0.276844 -0.126173 -0.126172 0.068320 0.068319 0.202249 0.202247 0.132449 0.132449 0.00000 -4.13281065e-06 3.96963697e-06 2.51803844e-01 9.19343146e+01 -6.92024843e-01 9.88048043e+01 7.91801315e-04 -5.80328463e-04 5.40751360e+01 -22.3077 -10.8928 -10.1625 -6.8353 -0.0007 -0.0007 0.0003 85.3163 117.2598 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 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 -8.5681 85.3069 117.0898 128.9132 154.1980 213.5667 230.8561 294.0990 326.3739 378.0839 389.4673 438.4323 548.8317 573.5594 613.1551 692.9755 719.8020 802.6590 970.6566 977.7722 997.0860 1023.7226 1083.0887 1117.9283 1126.4291 1163.5056 1211.5225 1226.2051 1242.8438 1253.1231 1304.7576 1307.1765 1405.7165 1411.8948 1422.7717 1423.9439 1457.5989 1462.9364 1483.7818 1483.8524 1489.3009 1505.5037 1610.0285 1616.8440 2957.9967 2958.6253 2975.2526 2975.5499 3037.3861 3038.6525 3054.5233 3054.7304 3119.0944 3119.2653 2.4388 6.4593 1.3181 1.0629 1.6543 2.4403 3.7647 2.6861 3.3973 5.6577 8.4969 9.6954 3.6418 3.6867 4.1349 5.3431 5.0091 3.6202 2.0881 1.8863 2.0938 2.4706 2.4978 1.2842 1.3151 2.5793 2.2158 1.1510 1.4835 3.0463 2.2311 1.8143 1.5891 1.2322 1.3932 2.0196 1.0684 1.0686 1.0476 1.0543 1.2838 1.4979 7.6028 6.3648 1.0666 1.0666 1.0358 1.0357 1.0930 1.0929 1.1019 1.1019 1.0983 1.0983 0.0001 0.0277 0.0106 0.0104 0.0232 0.0656 0.1182 0.1369 0.2132 0.4765 0.7594 1.0980 0.6463 0.7146 0.9159 1.5117 1.5291 1.3742 1.1592 1.0625 1.2264 1.5255 1.7263 0.9456 0.9831 2.0573 1.9162 1.0197 1.3501 2.8184 2.2379 1.8265 1.8501 1.4472 1.6616 2.4126 1.3374 1.3474 1.3589 1.3677 1.6777 2.0003 11.6116 9.8033 5.4987 5.5010 5.4025 5.4029 5.9414 5.9456 6.0573 6.0583 6.2955 6.2959 5.8049 14.9731 0.1900 0.0405 0.2406 12.7908 0.8016 1.6090 0.6416 1.3682 35.0712 0.3338 1.3464 8.3932 0.5882 0.6346 8.0876 2.9493 0.5546 1.1131 36.6399 0.1952 0.0150 0.1099 0.0238 4.7926 105.6070 2.1478 21.7615 2.5242 135.7997 0.2863 0.0063 41.7235 3.5023 120.3488 32.1553 0.0458 40.9785 2.3046 22.8547 0.0183 2.4121 591.3528 19.3021 37.4028 112.8004 0.2360 8.9928 16.1062 0.6015 60.0883 2.8544 0.0001 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.02 0.00 -0.07 0.02 0.00 -0.07 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.19 0.00 0.03 0.19 -0.01 0.00 0.02 0.01 0.00 0.02 -0.03 0.01 -0.13 0.03 -0.01 -0.13 0.02 0.11 0.37 0.02 0.24 0.28 -0.02 -0.24 0.28 -0.02 -0.11 0.37 0.10 -0.06 -0.13 -0.15 0.07 -0.09 -0.05 0.01 -0.29 0.05 -0.01 -0.29 -0.10 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