Gaussian 09 GINC-KIMIK2020 CBGUSER 000021711 EM64L-G09RevD.01 25-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 190.13389999999993 0 1 AuxInfo=1/0/N:15,12,13,10,11,6,9,8,4,5,7,14,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OO1NC3C3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s4;s6;s5;s7;s10;s11s12;s1s2s9;s1;s6;s6;s8;s9;s9;s3;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21465.inp" -scrdir="/scratch/" chk=000021711.chk nprocshared=4 mem=7GB #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 000021711 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 9 10 10 11 11 12 12 13 15 15 15 14 15 14 7 8 21 5 6 8 7 10 9 16 17 11 18 14 19 20 12 22 13 23 13 24 25 26 27 28 1.3662 1.4313 1.2233 1.3767 1.3691 1.0107 1.423 1.4771 1.376 1.3965 1.409 1.5383 1.0975 1.0982 1.3993 1.0812 1.5117 1.0965 1.0965 1.3996 1.0863 1.3978 1.0848 1.3934 1.0868 1.0871 1.0941 1.0932 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 14 7 7 8 5 5 6 4 4 7 4 4 4 9 9 16 3 3 5 3 3 4 6 6 6 14 14 19 5 5 12 7 7 13 10 10 13 11 11 12 1 1 2 1 1 1 26 26 27 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 8 21 21 6 8 8 7 10 10 9 16 17 16 17 17 5 11 11 4 18 18 14 19 20 19 20 20 12 22 22 13 23 23 13 24 24 12 25 25 2 9 9 26 27 28 27 28 28 115.51 110.1804 124.8657 124.9539 126.5675 107.7108 125.7218 107.0716 134.1593 118.7692 113.0628 110.0021 109.5493 109.4045 109.1195 105.4154 107.1111 130.2305 122.6583 107.9262 120.4676 131.6062 112.7917 109.6588 109.5717 108.0959 108.0988 108.5203 119.201 120.9749 119.824 117.5519 121.4655 120.9826 120.7764 119.523 119.7006 121.0431 119.4012 119.5557 125.893 108.8676 125.2394 110.2435 108.113 110.2509 108.7189 110.7232 108.7233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 15 15 14 14 14 8 8 21 21 7 7 21 21 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 10 10 4 4 7 7 4 4 4 16 16 16 17 17 17 3 3 5 5 6 6 19 19 20 20 5 5 22 22 7 7 23 23 10 10 24 24 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 15 15 15 7 7 7 7 8 8 8 8 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 2 9 26 27 28 5 11 5 11 4 18 4 18 7 10 7 10 9 16 17 9 16 17 3 18 3 18 3 11 3 11 12 22 12 22 14 19 20 14 19 20 14 19 20 13 23 13 23 1 2 1 2 1 2 13 24 13 24 12 25 12 25 11 25 11 25 0.0081 179.9295 -61.2845 179.9961 61.2672 -0.0086 179.9976 -179.9976 0.0085 0.0157 -179.9578 -179.9953 0.0313 179.978 -0.0292 0.0111 -179.996 -89.9728 32.6604 148.0923 89.9883 -147.3785 -31.9465 -0.0163 179.9531 -179.9836 -0.0142 -0.0017 179.9928 -179.9958 -0.0014 179.9917 0.0886 -0.0161 -179.9192 -179.509 59.9685 -59.0435 57.5257 -62.9968 177.9912 -57.3333 -177.8558 63.1321 -179.9894 -0.0002 0.0175 -179.9932 178.7767 -1.3013 -59.8102 120.1118 57.4712 -122.6067 0.0172 -179.9667 179.9215 -0.0624 -0.0164 179.9857 179.9943 -0.0036 -0.0006 179.9972 179.9833 -0.0188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 6065 LenP2D= 20410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.07D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00262 0.00611 0.01260 0.01508 0.01936 0.01963 0.02025 0.02032 0.02050 0.02091 0.02108 0.02129 0.02137 0.02138 0.02152 0.02220 0.03458 0.03691 0.04212 0.04624 0.05197 0.05524 0.09418 0.09466 0.10203 0.10743 0.12967 0.13140 0.13552 0.15687 0.15993 0.15997 0.16000 0.16007 0.16021 0.16037 0.16103 0.21114 0.21999 0.22060 0.22413 0.22808 0.23734 0.24556 0.24659 0.24912 0.24994 0.27227 0.28765 0.30499 0.33757 0.33915 0.34008 0.34068 0.34161 0.34343 0.34423 0.34675 0.35161 0.35191 0.35276 0.35417 0.35798 0.37263 0.38811 0.40275 0.41446 0.43888 0.45311 0.45860 0.46029 0.46427 0.47580 0.50347 0.50616 0.50998 0.89197 RFO step: Lambda=-4.46670621D-07. 1 2 3 0.00207454 0.00000284 0.00000000 0.00000225 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.64714 2.80401 2.36630 2.64486 2.65449 1.92217 2.75080 2.85131 2.63576 2.72290 2.68573 2.92836 2.09113 2.08834 2.66947 2.05771 2.87113 2.09125 2.09018 2.66134 2.07168 2.66415 2.07104 2.69671 2.07060 2.07077 2.08443 2.07680 2.08448 2.01755 1.90474 2.18979 2.18848 2.21086 1.85708 2.21517 1.87755 2.33183 2.07373 1.95987 1.92993 1.92655 1.89564 1.90078 1.84729 1.86817 2.27773 2.13727 1.91723 2.11168 2.25426 1.96472 1.93513 1.93288 1.89085 1.89505 1.84035 2.07744 2.10637 2.09933 2.04921 2.12454 2.10943 2.11359 2.09049 2.07910 2.11511 2.08456 2.08351 2.14137 1.92735 2.21446 1.92530 1.82861 1.92484 1.94024 1.90403 1.94015 -0.00524 3.13662 -1.04506 -3.13461 1.05937 0.00175 -3.13380 3.12358 -0.01197 -0.00362 3.13418 -3.12546 0.01233 3.12570 -0.02917 -0.00278 3.12555 -1.26233 0.85808 2.89626 1.86352 -2.29925 -0.26107 0.00390 -3.13349 -3.12453 0.02127 0.00064 3.13678 -3.12998 0.00616 -3.13206 -0.00027 -0.00491 3.12688 3.09936 0.97800 -1.05869 0.95945 -1.16190 3.08459 -1.04460 3.11723 1.08054 3.13251 -0.00662 -0.00223 -3.14136 3.09448 -0.04683 -1.04236 2.09951 0.94802 -2.19329 0.00005 3.13954 -3.13178 0.00771 -0.00284 -3.14119 3.13631 -0.00204 0.00400 -3.14083 -3.13551 0.00285 0.00006 -0.00023 0.00031 0.00003 -0.00002 0.00000 -0.00002 -0.00002 -0.00007 0.00002 -0.00004 -0.00004 -0.00002 -0.00001 -0.00005 0.00001 -0.00010 0.00003 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00005 0.00005 -0.00010 -0.00005 0.00005 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00001 0.00003 0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00006 0.00005 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00008 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00005 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00087 0.00020 0.00013 0.00008 0.00000 0.00016 0.00014 -0.00002 0.00017 0.00003 0.00000 0.00004 0.00001 0.00001 0.00004 0.00006 -0.00005 0.00002 0.00003 -0.00002 0.00002 0.00004 0.00006 0.00003 0.00002 0.00011 0.00000 0.00012 0.00031 0.00003 0.00000 -0.00001 0.00036 0.00002 -0.00038 -0.00002 0.00014 -0.00012 0.00019 -0.00002 -0.00004 0.00003 -0.00021 0.00003 -0.00005 0.00002 0.00003 0.00002 0.00009 -0.00011 -0.00026 0.00025 0.00022 -0.00005 -0.00015 -0.00001 0.00009 -0.00002 -0.00007 0.00006 -0.00003 -0.00002 0.00001 0.00004 -0.00005 -0.00006 0.00005 0.00001 -0.00002 0.00003 -0.00001 0.00035 0.00007 0.00031 -0.00014 -0.00043 -0.00013 0.00037 -0.00025 -0.00020 -0.00026 -0.00030 -0.00055 -0.00040 0.00042 0.00058 0.00080 0.00075 -0.00017 -0.00022 0.00094 0.00084 0.00035 0.00024 -0.00019 -0.00003 -0.00003 0.00053 0.00070 0.00070 -0.00069 -0.00064 -0.00130 -0.00125 0.00012 -0.00002 0.00021 0.00007 0.00005 -0.00019 -0.00006 -0.00030 0.00074 0.00079 0.00052 0.00061 0.00067 0.00039 0.00067 0.00073 0.00045 -0.00018 -0.00016 0.00000 0.00002 0.00001 -0.00064 0.00013 -0.00053 0.00001 -0.00064 -0.00001 -0.00009 0.00023 0.00014 -0.00007 0.00001 -0.00008 0.00000 0.00007 -0.00001 0.00016 0.00008 0.00019 -0.00020 0.00025 -0.00002 -0.00010 -0.00001 -0.00012 -0.00012 -0.00015 0.00001 -0.00010 -0.00015 -0.00007 -0.00004 -0.00013 -0.00002 -0.00035 0.00012 0.00005 -0.00009 0.00006 -0.00004 -0.00001 -0.00001 -0.00002 -0.00004 0.00003 -0.00003 0.00003 -0.00011 -0.00011 0.00014 -0.00001 0.00016 0.00016 -0.00032 -0.00020 0.00017 0.00003 -0.00013 -0.00008 -0.00013 -0.00023 0.00033 0.00026 0.00014 -0.00009 -0.00005 0.00001 0.00015 -0.00016 0.00014 -0.00003 0.00010 0.00006 0.00011 -0.00043 0.00002 -0.00004 0.00002 0.00004 -0.00004 0.00000 -0.00002 0.00013 -0.00011 -0.00001 0.00010 -0.00008 -0.00032 0.00026 0.00006 -0.00008 0.00022 -0.00002 0.00019 -0.00050 0.00022 0.00011 -0.00009 -0.00049 -0.00079 -0.00117 0.00037 0.00027 0.00117 0.00108 -0.00040 -0.00003 -0.00120 -0.00083 0.00000 0.00011 -0.00003 0.00009 0.00318 0.00274 0.00294 0.00322 0.00278 0.00297 0.00026 -0.00015 0.00023 -0.00018 -0.00021 -0.00012 -0.00030 -0.00022 0.00003 0.00010 0.00016 0.00023 0.00025 0.00008 0.00057 0.00059 0.00043 0.00091 0.00023 0.00007 0.00055 0.00025 0.00012 0.00014 0.00001 -0.00059 -0.00080 -0.00049 -0.00070 -0.00090 -0.00111 -0.00003 0.00006 -0.00010 -0.00001 0.00000 -0.00019 0.00012 -0.00006 -0.00005 0.00013 -0.00015 0.00004 0.00004 -0.00107 0.00045 0.00011 -0.00001 -0.00001 0.00004 0.00001 -0.00016 0.00018 -0.00008 -0.00015 -0.00003 -0.00003 -0.00012 0.00003 -0.00029 0.00007 0.00008 -0.00006 0.00004 -0.00002 0.00003 0.00005 0.00000 -0.00001 0.00014 -0.00003 0.00014 0.00020 -0.00008 0.00013 -0.00002 0.00052 0.00019 -0.00070 -0.00022 0.00032 -0.00010 0.00006 -0.00010 -0.00016 -0.00020 0.00012 0.00029 0.00010 -0.00007 -0.00002 0.00002 0.00024 -0.00027 -0.00011 0.00022 0.00032 0.00001 -0.00004 -0.00044 0.00011 -0.00006 -0.00005 0.00010 -0.00007 -0.00003 -0.00002 0.00017 -0.00015 -0.00008 0.00015 -0.00007 -0.00034 0.00030 0.00004 0.00027 0.00029 0.00029 0.00005 -0.00092 0.00009 0.00048 -0.00034 -0.00068 -0.00105 -0.00148 -0.00019 -0.00013 0.00159 0.00165 0.00040 0.00072 -0.00138 -0.00106 0.00094 0.00096 0.00032 0.00033 0.00299 0.00271 0.00291 0.00375 0.00347 0.00367 -0.00044 -0.00079 -0.00108 -0.00143 -0.00008 -0.00014 -0.00010 -0.00015 0.00008 -0.00008 0.00010 -0.00007 0.00098 0.00088 0.00109 0.00120 0.00110 0.00131 0.00090 0.00080 0.00100 0.00007 -0.00004 0.00014 0.00003 -0.00058 -0.00145 -0.00036 -0.00122 -0.00089 -0.00175 -0.00003 -0.00002 0.00013 0.00014 -0.00007 -0.00017 0.00004 -0.00007 0.00002 0.00013 0.00001 0.00012 2.64718 2.80294 2.36676 2.64497 2.65448 1.92217 2.75083 2.85132 2.63560 2.72308 2.68565 2.92821 2.09110 2.08830 2.66935 2.05774 2.87083 2.09132 2.09026 2.66128 2.07172 2.66413 2.07107 2.69677 2.07061 2.07076 2.08457 2.07677 2.08462 2.01776 1.90465 2.18992 2.18846 2.21138 1.85726 2.21447 1.87733 2.33215 2.07363 1.95993 1.92984 1.92638 1.89544 1.90090 1.84758 1.86827 2.27766 2.13725 1.91725 2.11193 2.25400 1.96461 1.93535 1.93320 1.89087 1.89501 1.83992 2.07755 2.10631 2.09928 2.04931 2.12446 2.10941 2.11358 2.09066 2.07895 2.11503 2.08471 2.08344 2.14104 1.92765 2.21450 1.92557 1.82890 1.92513 1.94029 1.90311 1.94024 -0.00476 3.13628 -1.04574 -3.13566 1.05789 0.00156 -3.13392 3.12517 -0.01032 -0.00322 3.13490 -3.12684 0.01127 3.12664 -0.02821 -0.00246 3.12588 -1.25934 0.86079 2.89917 1.86728 -2.29578 -0.25740 0.00347 -3.13428 -3.12560 0.01983 0.00056 3.13665 -3.13008 0.00601 -3.13198 -0.00035 -0.00481 3.12681 3.10034 0.97888 -1.05760 0.96065 -1.16080 3.08589 -1.04370 3.11803 1.08154 3.13257 -0.00666 -0.00210 -3.14133 3.09390 -0.04828 -1.04272 2.09829 0.94713 -2.19504 0.00001 3.13951 -3.13165 0.00784 -0.00290 -3.14137 3.13635 -0.00211 0.00402 -3.14071 -3.13550 0.00297 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000313 0.000041 0.009336 0.002075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.841714e-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 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 9 10 10 11 11 12 12 13 15 15 15 14 15 14 7 8 21 5 6 8 7 10 9 16 17 11 18 14 19 20 12 22 13 23 13 24 25 26 27 28 1.4008 1.4838 1.2522 1.3996 1.4047 1.0172 1.4557 1.5088 1.3948 1.4409 1.4212 1.5496 1.1066 1.1051 1.4126 1.0889 1.5193 1.1066 1.1061 1.4083 1.0963 1.4098 1.0959 1.427 1.0957 1.0958 1.103 1.099 1.1031 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 14 7 7 8 5 5 6 4 4 7 4 4 4 9 9 16 3 3 5 3 3 4 6 6 6 14 14 19 5 5 12 7 7 13 10 10 13 11 11 12 1 1 2 1 1 1 26 26 27 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 8 21 21 6 8 8 7 10 10 9 16 17 16 17 17 5 11 11 4 18 18 14 19 20 19 20 20 12 22 22 13 23 23 13 24 24 12 25 25 2 9 9 26 27 28 27 28 28 115.5974 109.1333 125.4655 125.3906 126.6728 106.4028 126.9197 107.5758 133.6041 118.8161 112.292 110.5769 110.383 108.6123 108.9067 105.842 107.0384 130.5044 122.4564 109.8493 120.9905 129.1598 112.57 110.8748 110.7457 108.338 108.5782 105.4446 119.0287 120.686 120.2829 117.4112 121.7271 120.8616 121.0999 119.7763 119.1237 121.1867 119.4365 119.3765 122.6916 110.4291 126.8793 110.3116 104.7716 110.2853 111.1675 109.093 111.1624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 15 15 14 14 14 8 8 21 21 7 7 21 21 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 10 10 4 4 7 7 4 4 4 16 16 16 17 17 17 3 3 5 5 6 6 19 19 20 20 5 5 22 22 7 7 23 23 10 10 24 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 14 14 15 15 15 7 7 7 7 8 8 8 8 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 2 9 26 27 28 5 11 5 11 4 18 4 18 7 10 7 10 9 16 17 9 16 17 3 18 3 18 3 11 3 11 12 22 12 22 14 19 20 14 19 20 14 19 20 13 23 13 23 1 2 1 2 1 2 13 24 13 24 12 25 12 25 11 25 11 -0.3003 179.715 -59.8774 -179.5997 60.6975 0.1001 -179.5533 178.9677 -0.6857 -0.2072 179.5751 -179.0759 0.7064 179.0893 -1.6711 -0.159 179.0805 -72.3261 49.1644 165.9436 106.772 -131.7375 -14.9583 0.2237 -179.5356 -179.0223 1.2184 0.0369 179.7245 -179.3347 0.353 -179.4539 -0.0156 -0.2813 179.157 177.5801 56.0355 -60.6585 54.9725 -66.5721 176.7339 -59.8511 178.6043 61.9103 179.4794 -0.3793 -0.1278 -179.9866 177.3006 -2.6832 -59.7231 120.2931 54.3175 -125.6664 0.0027 179.8822 -179.4379 0.4415 -0.1625 -179.977 179.6975 -0.117 0.229 -179.9564 -179.6513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,12,13,10,11,6,9,8,4,5,7,14,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OO1NC3C3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s4;s6;s5;s7;s10;s11s12;s1s2s9;s1;s6;s6;s8;s9;s9;s3;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307085 0.000000 6.744572 6.450520 0.000000 4.857839 4.311741 2.219774 0.000000 5.705929 5.281070 2.230898 1.423001 0.000000 3.721351 2.844645 3.651477 1.477059 2.590575 0.000000 6.802314 6.504633 1.376690 2.267596 1.396525 3.703661 0.000000 5.647461 5.233109 1.369091 1.375981 2.260434 2.539344 2.251693 0.000000 2.342588 2.432249 4.474121 2.515607 3.446431 1.538303 4.524348 3.400358 0.000000 5.967359 5.542028 3.557495 2.608420 1.409009 3.289265 2.414464 3.655158 3.963838 0.000000 7.947652 7.726343 2.518286 3.611802 2.453041 4.988435 1.399312 3.621596 5.741753 2.830337 0.000000 7.228803 6.917279 4.121492 3.812519 2.422487 4.667723 2.763966 4.612656 5.291391 1.399608 2.429802 0.000000 8.111416 7.879733 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146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13233 0.85933 0.95023 0.86907 1.02558 1.24883 1.17826 0.16337 0.44697 0.35596 1.13248 0.85920 0.97542 0.84091 1.28295 1.03129 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1.17427 0.81435 0.75054 0.65759 0.71885 0.97103 0.97979 0.06960 0.19251 0.19890 0.51529 0.25123 0.51542 0.25618 0.51836 0.21037 0.51113 0.22882 0.51161 0.23533 0.49860 0.19816 0.52093 0.24282 0.52039 0.25045 0.52039 0.25343 0.52025 0.25323 0.51452 0.24654 0.51615 0.24747 0.51462 0.24723 -0.2719 1.8535 2.1770 2.8720 -72.6063 -74.0641 -96.1649 -7.5709 3.6834 2.9600 8.3388 6.8810 -15.2198 -7.5709 3.6834 2.9600 32.7638 23.6864 0.7165 -23.0278 1.1589 53.7633 -12.7208 3.4800 2.5879 -9.7774 -4051.5737 -696.5975 -303.6648 -132.6718 110.4922 -33.7946 25.7731 15.2000 -3.4926 -828.9678 -948.4135 -193.9822 1.5016 -20.8289 -10.9825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,12,13,10,11,6,9,8,4,5,7,14,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OO1NC3C3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s4;s6;s5;s7;s10;s11s12;s1s2s9;s1;s6;s6;s8;s9;s9;s3;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329179 0.000000 6.965288 6.631165 0.000000 4.939102 4.393737 2.291093 0.000000 5.630305 5.325990 2.284048 1.455659 0.000000 3.781434 2.898100 3.755768 1.508846 2.649357 0.000000 6.846616 6.622020 1.399597 2.337061 1.440896 3.804007 0.000000 5.913767 5.401953 1.404696 1.394784 2.282771 2.598149 2.284914 0.000000 2.399248 2.481909 4.622134 2.540035 3.346622 1.549620 4.538997 3.582354 0.000000 5.695307 5.512224 3.620109 2.644323 1.421227 3.342056 2.463774 3.689219 3.732429 0.000000 7.914658 7.821808 2.553949 3.690076 2.501271 5.095487 1.412623 3.671547 5.712438 2.884523 0.000000 6.919403 6.883516 4.176993 3.858275 2.438388 4.730519 2.799300 4.650714 5.066287 1.408319 2.471352 0.000000 7.924985 7.912847 3.766632 4.261477 2.835153 5.449202 2.411793 4.643460 5.908397 2.469004 1.409806 1.427040 0.000000 1.400807 1.252195 6.063428 3.892143 4.732785 2.552839 5.999300 4.919934 1.519335 4.923136 7.160799 6.261379 7.250670 0.000000 1.483819 2.733055 8.376301 6.283149 7.008964 4.992828 8.270785 7.262187 3.774204 6.992288 9.341775 8.210182 9.293886 2.441317 0.000000 4.061726 2.759335 4.382284 2.162125 2.917483 1.106580 4.206526 3.367249 2.172654 3.245143 5.372064 4.625738 5.519520 2.749368 5.102265 0.000000 4.064317 2.858657 4.095397 2.158558 3.523856 1.105100 4.469982 2.747019 2.175399 4.379839 5.838765 5.745236 6.354630 2.791465 5.124841 1.764489 0.000000 6.139606 5.530828 2.175775 2.247060 3.352337 3.010677 3.311281 1.088895 3.970271 4.740517 4.654029 5.738437 5.703059 5.144407 7.408921 3.857259 2.744718 0.000000 2.643683 3.166586 4.727342 2.781540 3.081199 2.201837 4.332749 3.959860 1.106641 3.105124 5.310708 4.333625 5.286941 2.142665 4.043842 2.565824 3.102086 4.573258 0.000000 2.605695 3.195047 4.518162 2.814733 3.704938 2.199770 4.644439 3.492718 1.106075 4.312087 5.839915 5.553950 6.205339 2.145364 4.020850 3.098515 2.536189 3.720040 1.760678 0.000000 7.847166 7.535858 1.017170 3.266829 3.268659 4.686486 2.155348 2.159351 5.541339 4.549150 2.917661 4.935282 4.281029 6.973500 9.258800 5.341378 4.899577 2.556604 5.683373 5.327448 0.000000 5.048189 4.814123 4.477576 2.986699 2.193627 3.163713 3.466934 4.257719 3.363219 1.096287 3.980689 2.177686 3.461704 4.296915 6.233039 2.827546 4.243471 5.223306 2.654943 4.149842 5.456653 0.000000 8.862180 8.791750 2.901012 4.530866 3.499109 5.998913 2.196560 4.223224 6.644190 3.980453 1.095947 3.467226 2.184900 8.121853 10.309020 6.341395 6.645985 5.076375 6.297034 6.664650 2.877885 5.076582 0.000000 7.272375 7.306346 5.271691 4.792051 3.434130 5.471774 3.894780 5.692656 5.670560 2.171780 3.452195 1.095716 2.181527 6.711699 8.468207 5.227056 6.526946 6.775308 4.823114 6.243270 6.026337 2.505308 4.357595 0.000000 8.887458 8.945521 4.698321 5.355666 3.930754 6.537005 3.410279 5.681002 6.950666 3.451964 2.169522 2.184359 1.095805 8.271778 10.241206 6.571668 7.449196 6.721375 6.268873 7.235951 5.074477 4.353403 2.510569 2.497867 0.000000 2.134168 2.715542 8.729738 6.534296 7.157158 5.193409 8.504222 7.638840 4.127652 6.971901 9.523387 8.162087 9.350285 2.732173 1.103031 5.064870 5.404465 7.869296 4.280390 4.623411 9.662049 6.092827 10.540410 8.312048 10.270691 0.000000 2.059386 3.798453 8.985843 6.997013 7.633712 5.819395 8.846395 7.943588 4.457028 7.565892 9.850604 8.698792 9.763871 3.320163 1.098998 6.008259 6.012098 8.108388 4.576180 4.538995 9.845760 6.832383 10.797380 8.908720 10.665300 1.816571 0.000000 2.133860 2.722586 8.610977 6.540196 7.449678 5.178372 8.668678 7.393531 4.133815 7.598806 9.835916 8.887695 9.913213 2.737724 1.103059 5.337728 5.071614 7.383920 4.650549 4.284769 9.447969 6.891294 10.770440 9.231549 10.905728 1.797051 1.816540 0.000000 1.3221600 0.2610143 0.2324624 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 6057 LenP2D= 20342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.61D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.114790633185 -669.106332295226 0.008458337960 -669.315292774204 -0.208960478978 -669.177740077018 0.137552697186 -669.392034708317 -0.214294631299 -669.408844984332 -0.016810276015 -669.410240012227 -0.001395027895 -669.410364525395 -0.000124513168 -669.410372130437 -0.000007605042 -669.410521281901 -0.000149151464 -669.410520926744 0.000000355157 -669.410521583054 -0.000000656310 -669.410521630764 -0.000000047710 -669.410521655223 -0.000000024459 -669.410521659769 -0.000000004546 -669.410521659790 -0.000000000021 -669.410521659793 -0.000000000003 -669.410521659802 -0.000000000009 -669.410521660 18 6.671772073885e+02 -3.396982263466e+03 1.142668415731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06975541e-01 7.29205824e-01 8.56493330e-01 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003681948 -0.000533347 0.019620826 0.021359104 -0.001957632 -0.037982935 -0.026668997 0.019602943 0.011597559 0.020146316 -0.000332499 -0.006178111 0.010898803 -0.019791848 -0.005545956 0.011882196 -0.000716536 -0.007422798 -0.025417699 0.005612651 0.008431828 0.009638369 0.009332167 -0.001017045 -0.002652289 0.000560693 -0.005823196 0.004019002 -0.006361997 -0.002070395 -0.006195787 0.002602634 0.002121738 0.016886091 -0.012159427 -0.006952530 -0.019337936 0.007220830 0.006796033 -0.036431632 0.006558795 0.021380982 0.023517744 -0.005836256 0.000939732 0.001723025 -0.004502874 -0.003268818 0.004187272 0.002875576 -0.002220658 0.004832257 0.002951094 -0.001494113 -0.002001025 -0.002460937 0.006694089 -0.001053520 0.001583422 0.006809572 -0.004227877 0.004176525 0.001753742 0.005622708 -0.003160364 -0.002390071 -0.006340491 0.003678840 0.002428420 -0.000578407 -0.005932882 -0.000889756 -0.005439853 -0.002306278 0.001179888 0.002654833 -0.003226980 -0.006610410 -0.001436057 -0.000175062 0.006275814 0.004095796 0.002698751 -0.006163431 0.037982935 0.010774110 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -669.423636352260 -669.423690623632 -0.000054271372 -669.423685991180 0.000004632452 -669.423691190301 -0.000005199121 -669.423727026052 -0.000035835750 -669.423727098649 -0.000000072597 -669.423727172509 -0.000000073861 -669.423727221094 -0.000000048584 -669.423727239250 -0.000000018157 -669.423727239330 -0.000000000080 -669.423727239378 -0.000000000048 -669.423727239378 0.000000000000 -669.423727239 12 6.661405018217e+02 -3.372701375315e+03 1.131196569987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803667 -18.758617 -14.041262 -10.025153 -9.948333 -9.935454 -9.929817 -9.911138 -9.903930 -9.900995 -9.899781 -9.898810 -9.898658 -9.898543 -9.894352 -1.004181 -0.926827 -0.894590 -0.759633 -0.735826 -0.700191 -0.665130 -0.659690 -0.643600 -0.591284 -0.561591 -0.533476 -0.506694 -0.494308 -0.482210 -0.445334 -0.437750 -0.430187 -0.418561 -0.406969 -0.401637 -0.384699 -0.381651 -0.375546 -0.370120 -0.357636 -0.337578 -0.335076 -0.332175 -0.313925 -0.302812 -0.298718 -0.291912 -0.286796 -0.254582 -0.240724 -0.225108 -0.198266 -0.177161 -0.043309 -0.041713 -0.008324 0.024080 0.047922 0.051005 0.086449 0.098110 0.104168 0.112666 0.119257 0.129621 0.133122 0.143880 0.148670 0.154364 0.159116 0.166919 0.173424 0.178487 0.186113 0.192095 0.201228 0.208692 0.217777 0.226055 0.228642 0.231677 0.245751 0.253456 0.272024 0.272675 0.280606 0.288912 0.292728 0.298590 0.319000 0.325830 0.335819 0.342588 0.350269 0.362853 0.367857 0.368521 0.375627 0.387190 0.395835 0.405339 0.408328 0.415523 0.423155 0.427349 0.430971 0.437605 0.460298 0.474891 0.482744 0.496119 0.512252 0.527679 0.544035 0.569785 0.575524 0.583742 0.590477 0.607795 0.623643 0.639026 0.657411 0.682493 0.709929 0.716943 0.741436 0.754185 0.799469 0.805975 0.829147 0.831128 0.838684 0.862200 0.894209 0.911263 0.923986 0.942245 0.959670 0.978804 0.994450 1.012758 1.042425 1.048530 1.075889 1.091213 1.093850 1.108031 1.136212 1.166044 1.185469 1.200199 1.251828 1.271741 1.292831 1.340983 1.425968 1.454862 1.481052 1.642755 1.705859 22.310516 22.409567 22.505186 22.513723 22.575711 22.582380 22.620441 22.657262 22.678071 22.690501 22.748076 22.797955 31.497768 41.503062 41.538560 29.116140 29.117131 22.045413 15.957601 15.958605 15.954177 15.955682 15.955617 15.955379 15.957241 15.952647 15.954161 15.955364 15.956722 15.956315 2.490714 2.824510 1.821412 1.554481 1.492783 1.597981 1.668349 1.620414 1.647807 1.523055 1.509959 1.546870 1.661773 1.517447 1.404850 1.413954 1.289965 1.312220 1.248630 1.941120 1.229139 1.425823 1.242105 1.297305 1.338149 1.370242 1.467769 1.456427 1.362805 1.430892 1.879486 1.654951 1.130281 1.394406 2.297042 1.234208 2.364713 1.271435 1.386584 1.869840 1.795965 1.572477 1.662578 1.868654 1.305111 1.190977 1.140973 1.197080 1.334623 1.385517 1.450347 1.208335 1.119504 1.370581 1.290064 1.840495 1.147166 1.213945 1.322137 1.487400 1.447189 1.670185 1.456535 1.399324 1.235625 1.181610 1.432641 1.261043 1.322674 1.341883 1.458350 1.719480 1.628046 1.428039 1.969311 1.580700 1.584065 1.621206 1.478250 2.212260 1.744367 1.748625 1.714701 1.860576 1.764433 1.604180 1.859324 1.794852 1.995865 1.855454 2.115723 1.938779 1.915221 2.300229 2.257424 1.829131 2.016402 2.973290 2.089206 2.119288 1.959144 1.785345 1.999908 2.031337 2.365066 2.907722 2.746141 2.380495 2.745754 2.762965 2.792313 2.411741 2.107673 2.694157 2.662195 2.663448 2.972380 2.786869 2.362564 2.805814 2.901970 2.940293 2.988172 3.018519 2.918652 2.889394 2.930224 2.550943 2.746215 2.576867 2.724972 2.719880 2.758088 2.720550 2.841095 2.796322 2.588234 2.817987 2.851734 2.883931 2.797893 2.853594 3.469753 3.248950 5.052635 5.341804 57.409177 57.404746 57.391827 57.405515 57.410375 57.403578 57.407083 57.398150 57.386243 57.396242 57.390803 57.381461 80.072559 105.849873 105.841924 6.661405018217D+02 PT1454.100S 2017-04-25T18:02:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.229924 -0.216079 -0.375238 0.404622 0.126354 -0.557843 0.220260 -0.459637 -0.516904 -0.426947 -0.372013 -0.258840 -0.220074 0.228615 -0.527428 0.233480 0.228397 0.271268 0.260049 0.253059 0.303238 0.236259 0.229159 0.226182 0.226519 0.238942 0.236379 0.238144 0.00000 -9.93545 -9.92982 -9.91114 -9.90393 -9.90099 -9.89978 -9.89881 -9.89866 -9.89854 -9.89435 -1.00418 -0.92683 -0.89459 -0.75963 -0.73583 -0.70019 -0.66513 -0.65969 -0.64360 -0.59128 -0.56159 -0.53348 -0.50669 -0.49431 -0.48221 -0.44533 -0.43775 -0.43019 -0.41856 -0.40697 -0.40164 -0.38470 -0.38165 -0.37555 -0.37012 -0.35764 -0.33758 -0.33508 -0.33217 -0.31392 -0.30281 -0.29872 -0.29191 -0.28680 -0.25458 -0.24072 -0.22511 -0.19827 -0.17716 -0.04331 -0.04171 -0.00832 0.02408 0.04792 0.05101 0.08645 0.09811 0.10417 0.11267 0.11926 0.12962 0.13312 0.14388 0.14867 0.15436 0.15912 0.16692 0.17342 0.17849 0.18611 0.19210 0.20123 0.20869 0.21778 0.22605 0.22864 0.23168 0.24575 0.25346 0.27202 0.27268 0.28061 0.28891 0.29273 0.29859 0.31900 0.32583 0.33582 0.34259 0.35027 0.36285 0.36786 0.36852 0.37563 0.38719 0.39583 0.40534 0.40833 0.41552 0.42315 0.42735 0.43097 0.43760 0.46030 0.47489 0.48274 0.49612 0.51225 0.52768 0.54403 0.56978 0.57552 0.58374 0.59048 0.60780 0.62364 0.63903 0.65741 0.68249 0.70993 0.71694 0.74144 0.75419 0.79947 0.80597 0.82915 0.83113 0.83868 0.86220 0.89421 0.91126 0.92399 0.94225 0.95967 0.97880 0.99445 1.01276 1.04243 1.04853 1.07589 1.09121 1.09385 1.10803 1.13621 1.16604 1.18547 1.20020 1.25183 1.27174 1.29283 1.34098 1.42597 1.45486 1.48105 1.64275 1.70586 22.31052 22.40957 22.50519 22.51372 22.57571 22.58238 22.62044 22.65726 22.67807 22.69050 22.74808 22.79796 31.49777 41.50306 41.53856 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80367 -18.75862 -14.04126 -10.02515 -9.94833 -9.93545 -9.92982 -9.91114 -9.90393 -9.90099 -9.89978 -9.89881 -9.89866 -9.89854 -9.89435 -1.00418 -0.92683 -0.89459 -0.75963 -0.73583 -0.70019 -0.66513 -0.65969 -0.64360 -0.59128 -0.56159 -0.53348 -0.50669 -0.49431 -0.48221 -0.44533 -0.43775 -0.43019 -0.41856 -0.40697 -0.40164 -0.38470 -0.38165 -0.37555 -0.37012 -0.35764 -0.33758 -0.33508 -0.33217 -0.31392 -0.30281 -0.29872 -0.29191 -0.28680 -0.25458 -0.24072 -0.22511 -0.19827 -0.17716 -0.04331 -0.04171 -0.00832 0.02408 0.04792 0.05101 0.08645 0.09811 0.10417 0.11267 0.11926 0.12962 0.13312 0.14388 0.14867 0.15436 0.15912 0.16692 0.17342 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13243 0.85926 0.95370 0.89077 1.01334 1.22737 1.16946 0.20401 0.43965 0.37507 1.13254 0.85916 0.97688 0.85673 1.25520 1.04489 1.07594 0.39813 0.38586 0.25452 1.15912 0.83117 0.82543 0.72301 0.99622 0.98162 1.14510 0.15775 0.14750 0.44109 1.17429 0.81400 0.74415 0.38942 0.89623 0.88623 0.83133 -0.17242 -0.15490 0.19719 1.17431 0.81383 0.74847 0.48594 0.88483 0.92476 0.81605 -0.11056 -0.05621 0.19866 1.17423 0.81421 0.71874 0.68469 0.86442 0.93231 0.88767 0.09977 0.24230 0.12983 1.17433 0.81396 0.75974 0.31092 0.94889 0.80639 0.83737 -0.06123 -0.00390 0.18578 1.17436 0.81416 0.75145 0.52821 0.79689 0.96926 0.82977 0.12764 0.19324 0.25644 1.17425 0.81412 0.72683 0.65239 0.84571 0.92938 0.90810 0.09021 0.21776 0.14857 1.17437 0.81403 0.74919 0.55790 0.92108 0.91319 0.78112 0.16898 0.08065 0.24812 1.17433 0.81416 0.74583 0.53107 0.90714 0.91928 0.80430 0.13137 0.07224 0.25310 1.17440 0.81416 0.75166 0.52446 0.89265 0.93180 0.78334 -0.01402 0.16313 0.23733 1.17441 0.81419 0.75367 0.52635 0.91456 0.90781 0.77899 0.10503 0.00404 0.23860 1.17470 0.81396 0.80852 0.25412 0.88956 0.72010 0.80916 0.05405 0.16724 0.06347 1.17437 0.81434 0.75143 0.67176 0.69422 0.95991 0.97479 0.07329 0.19681 0.19592 0.50989 0.25682 0.51237 0.26112 0.51492 0.21616 0.50678 0.22991 0.50645 0.23401 0.49416 0.20187 0.51629 0.25283 0.51502 0.25885 0.51633 0.26379 0.51616 0.26294 0.51009 0.24913 0.51310 0.25383 0.51015 0.24960 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.265064 -0.239851 -0.408013 0.394476 0.119929 -0.548175 0.227761 -0.441410 -0.507323 -0.408625 -0.352819 -0.258897 -0.217665 0.245106 -0.506842 0.233295 0.226508 0.268913 0.263307 0.259541 0.303963 0.230876 0.226130 0.219882 0.220895 0.240779 0.233073 0.240251 0.00000 -2.69336240e-01 6.25628013e-01 7.40402738e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6846 1.5902 1.8819 2.5571 -72.6548 -73.9387 -96.6715 -9.6097 3.6546 2.3463 8.4335 7.1497 -15.5832 -9.6097 3.6546 2.3463 18.3913 21.6521 -0.5464 -25.1764 -4.0209 53.6453 -10.1178 0.8202 0.7099 -4.3652 -4010.2138 -773.8762 -299.1701 -146.6534 123.5412 8.7199 52.1001 35.9469 42.2025 -817.9621 -941.4587 -214.2155 14.1230 -14.9185 6.9969 0 -669.4237272 6.995E-9 8.514E-5 6.2701202,5.315608,-11.5857282,-7.144593,2.7170894,1.7444494 C01 [X(C12H13N1O2)] -0.2693362 0.625628 0.7404027 @ 0.000270755 -0.000108718 -0.000035425 0.000141613 -0.000005054 -0.000284777 -0.000040820 0.000025005 -0.000123248 -0.000109085 -0.000000635 0.000009016 0.000078451 -0.000089199 0.000000343 0.000062026 0.000078745 -0.000053079 -0.000037661 -0.000017951 0.000048572 0.000044101 -0.000036561 0.000049011 0.000056997 -0.000010948 -0.000153087 -0.000070904 0.000038148 0.000047964 0.000068613 -0.000000655 -0.000030715 0.000062640 0.000001469 -0.000019074 -0.000039986 0.000020600 0.000014707 -0.000281972 0.000104464 0.000313034 -0.000255620 0.000042090 0.000174451 -0.000012234 -0.000012861 0.000029970 -0.000020188 -0.000000452 0.000016407 0.000028521 -0.000007103 0.000001135 -0.000018382 -0.000013547 0.000040952 -0.000000579 -0.000024869 0.000045016 0.000024240 0.000002479 0.000042851 0.000017184 0.000000689 -0.000003322 -0.000002461 0.000003106 0.000002301 -0.000021645 0.000001235 0.000007171 0.000014771 -0.000011450 0.000000864 0.000028814 0.000017926 -0.000054533 -0.000005899 0.000009016 -0.000013696 0.000018709 -0.000004970 -0.000072809 190.13389999999993 AuxInfo=1/0/N:15,12,13,10,11,6,9,8,4,5,7,14,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OO1NC3C3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s4;s6;s5;s7;s10;s11s12;s1s2s9;s1;s6;s6;s8;s9;s9;s3;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000021711 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:15,12,13,10,11,6,9,8,4,5,7,14,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OO1NC3C3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s4;s6;s5;s7;s10;s11s12;s1s2s9;s1;s6;s6;s8;s9;s9;s3;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28553.inp" -scrdir="/scratch/" chk=000021711-Freq.chk nprocshared=4 mem=3GB #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 000021711 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000314 0.000090 0.048299 0.013601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.143422e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 905.9406097876 176 412 176 54 54 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,12,13,10,11,6,9,8,4,5,7,14,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OO1NC3C3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s4;s6;s5;s7;s10;s11s12;s1s2s9;s1;s6;s6;s8;s9;s9;s3;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329178 0.000000 6.965287 6.631164 0.000000 4.939102 4.393737 2.291093 0.000000 5.630305 5.325989 2.284048 1.455660 0.000000 3.781433 2.898100 3.755768 1.508846 2.649357 0.000000 6.846616 6.622020 1.399597 2.337061 1.440897 3.804007 0.000000 5.913767 5.401953 1.404695 1.394784 2.282772 2.598150 2.284913 0.000000 2.399248 2.481909 4.622134 2.540035 3.346621 1.549619 4.538997 3.582354 0.000000 5.695307 5.512224 3.620109 2.644324 1.421227 3.342056 2.463774 3.689219 3.732428 0.000000 7.914657 7.821808 2.553949 3.690076 2.501271 5.095487 1.412622 3.671546 5.712437 2.884523 0.000000 6.919403 6.883516 4.176993 3.858276 2.438388 4.730519 2.799300 4.650714 5.066286 1.408319 2.471351 0.000000 7.924984 7.912847 3.766632 4.261478 2.835153 5.449202 2.411793 4.643460 5.908396 2.469004 1.409806 1.427039 0.000000 1.400807 1.252194 6.063427 3.892143 4.732784 2.552838 5.999299 4.919934 1.519334 4.923136 7.160799 6.261379 7.250669 0.000000 1.483819 2.733055 8.376301 6.283148 7.008963 4.992828 8.270785 7.262188 3.774204 6.992288 9.341774 8.210182 9.293885 2.441317 0.000000 4.061726 2.759336 4.382284 2.162125 2.917482 1.106580 4.206526 3.367249 2.172654 3.245142 5.372063 4.625738 5.519519 2.749369 5.102266 0.000000 4.064316 2.858656 4.095397 2.158557 3.523856 1.105101 4.469982 2.747020 2.175398 4.379839 5.838764 5.745236 6.354631 2.791465 5.124840 1.764489 0.000000 6.139607 5.530828 2.175775 2.247060 3.352337 3.010678 3.311281 1.088895 3.970271 4.740517 4.654028 5.738437 5.703058 5.144407 7.408921 3.857259 2.744718 0.000000 2.643682 3.166586 4.727342 2.781540 3.081199 2.201837 4.332749 3.959861 1.106641 3.105124 5.310708 4.333625 5.286941 2.142665 4.043842 2.565824 3.102086 4.573258 0.000000 2.605696 3.195047 4.518161 2.814732 3.704938 2.199770 4.644438 3.492718 1.106075 4.312087 5.839914 5.553950 6.205338 2.145364 4.020850 3.098515 2.536189 3.720040 1.760678 0.000000 7.847165 7.535858 1.017170 3.266829 3.268659 4.686486 2.155347 2.159350 5.541338 4.549150 2.917660 4.935282 4.281028 6.973499 9.258799 5.341378 4.899578 2.556604 5.683373 5.327447 0.000000 5.048188 4.814122 4.477576 2.986699 2.193627 3.163712 3.466934 4.257719 3.363218 1.096287 3.980688 2.177686 3.461704 4.296915 6.233039 2.827545 4.243471 5.223306 2.654942 4.149841 5.456652 0.000000 8.862180 8.791750 2.901012 4.530866 3.499109 5.998912 2.196559 4.223223 6.644189 3.980453 1.095947 3.467225 2.184900 8.121853 10.309020 6.341395 6.645985 5.076374 6.297034 6.664649 2.877885 5.076581 0.000000 7.272375 7.306346 5.271691 4.792051 3.434130 5.471774 3.894780 5.692656 5.670559 2.171779 3.452194 1.095716 2.181527 6.711699 8.468207 5.227055 6.526946 6.775308 4.823114 6.243269 6.026336 2.505307 4.357595 0.000000 8.887457 8.945521 4.698321 5.355666 3.930754 6.537005 3.410279 5.681001 6.950666 3.451964 2.169522 2.184359 1.095805 8.271778 10.241206 6.571667 7.449196 6.721375 6.268873 7.235950 5.074476 4.353403 2.510569 2.497867 0.000000 2.134168 2.715542 8.729738 6.534296 7.157158 5.193408 8.504223 7.638840 4.127652 6.971901 9.523387 8.162088 9.350285 2.732173 1.103031 5.064870 5.404464 7.869296 4.280390 4.623412 9.662048 6.092827 10.540410 8.312048 10.270691 0.000000 2.059387 3.798453 8.985843 6.997013 7.633713 5.819396 8.846395 7.943589 4.457028 7.565892 9.850604 8.698792 9.763871 3.320165 1.098998 6.008260 6.012098 8.108389 4.576180 4.538996 9.845760 6.832383 10.797380 8.908720 10.665300 1.816572 0.000000 2.133859 2.722586 8.610976 6.540195 7.449678 5.178372 8.668677 7.393531 4.133815 7.598806 9.835915 8.887695 9.913212 2.737724 1.103059 5.337728 5.071614 7.383920 4.650549 4.284769 9.447968 6.891293 10.770439 9.231548 10.905728 1.797050 1.816540 0.000000 C12H13NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,12,13,10,11,6,9,8,4,5,7,14,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OO1NC3C3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s4;s6;s5;s7;s10;s11s12;s1s2s9;s1;s6;s6;s8;s9;s9;s3;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3221599 0.2610144 0.2324624 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 6057 LenP2D= 20342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.61D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.146917622822 -669.104338726472 0.042578896350 -669.319155841586 -0.214817115114 -669.180983800068 0.138172041518 -669.398090079233 -0.217106279166 -669.421795404284 -0.023705325050 -669.423641374616 -0.001845970332 -669.423848672567 -0.000207297952 -669.423861713804 -0.000013041236 -669.423864769527 -0.000003055723 -669.423738264137 0.000126505390 -669.423738442973 -0.000000178837 -669.423738416432 0.000000026542 -669.423738573268 -0.000000156836 -669.423738585489 -0.000000012221 -669.423738586548 -0.000000001059 -669.423738586595 -0.000000000047 -669.423738586615 -0.000000000021 -669.423738586607 0.000000000008 -669.423738587 19 6.661404098760e+02 -3.372701133118e+03 1.131196374868e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 402653184 MDV= 281225571 LenX= 281225571 LenY= 281194154 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094559. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.57D-15 1.15D-09 XBig12= 3.54D+02 8.39D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.57D-15 1.15D-09 XBig12= 7.52D+01 2.47D+00. 84 vectors produced by pass 2 Test12= 7.57D-15 1.15D-09 XBig12= 5.62D-01 8.34D-02. 84 vectors produced by pass 3 Test12= 7.57D-15 1.15D-09 XBig12= 1.98D-04 1.06D-03. 57 vectors produced by pass 4 Test12= 7.57D-15 1.15D-09 XBig12= 2.32D-08 1.36D-05. 7 vectors produced by pass 5 Test12= 7.57D-15 1.15D-09 XBig12= 1.37D-12 1.12D-07. 3 vectors produced by pass 6 Test12= 7.57D-15 1.15D-09 XBig12= 5.94D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 403 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.150 -9.555 152.600 -12.400 -5.133 87.422 288.550 -18.353 322.965 -41.236 -16.745 165.061 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1231.600S 2017-04-26T04:24:19.000+02:00 -18.80367 -18.75862 -14.04127 -10.02516 -9.94833 -9.93546 -9.92983 -9.91114 -9.90393 -9.90100 -9.89978 -9.89882 -9.89866 -9.89854 -9.89435 -1.00418 -0.92683 -0.89460 -0.75963 -0.73583 -0.70019 -0.66513 -0.65969 -0.64360 -0.59129 -0.56159 -0.53348 -0.50670 -0.49431 -0.48221 -0.44534 -0.43775 -0.43019 -0.41856 -0.40697 -0.40164 -0.38470 -0.38165 -0.37555 -0.37013 -0.35764 -0.33758 -0.33508 -0.33218 -0.31393 -0.30281 -0.29872 -0.29192 -0.28680 -0.25458 -0.24072 -0.22511 -0.19826 -0.17716 -0.04331 -0.04171 -0.00832 0.02408 0.04792 0.05100 0.08644 0.09810 0.10415 0.11266 0.11925 0.12962 0.13312 0.14387 0.14865 0.15436 0.15911 0.16692 0.17343 0.17847 0.18610 0.19209 0.20122 0.20869 0.21776 0.22604 0.22864 0.23166 0.24574 0.25346 0.27202 0.27265 0.28060 0.28889 0.29271 0.29858 0.31898 0.32578 0.33578 0.34256 0.35026 0.36283 0.36785 0.36852 0.37562 0.38712 0.39580 0.40538 0.40831 0.41550 0.42312 0.42736 0.43092 0.43759 0.46028 0.47488 0.48274 0.49611 0.51225 0.52766 0.54402 0.56975 0.57552 0.58376 0.59048 0.60779 0.62364 0.63904 0.65741 0.68251 0.70994 0.71694 0.74144 0.75417 0.79947 0.80599 0.82913 0.83111 0.83869 0.86222 0.89421 0.91126 0.92398 0.94224 0.95966 0.97883 0.99444 1.01276 1.04243 1.04852 1.07589 1.09121 1.09385 1.10802 1.13620 1.16605 1.18543 1.20021 1.25182 1.27171 1.29282 1.34099 1.42595 1.45482 1.48106 1.64274 1.70585 22.31051 22.40956 22.50519 22.51372 22.57571 22.58238 22.62044 22.65726 22.67807 22.69050 22.74807 22.79795 31.49776 41.50306 41.53856 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.265052 -0.239832 -0.407931 0.394236 0.120165 -0.548208 0.227650 -0.441341 -0.507286 -0.408729 -0.352846 -0.258867 -0.217611 0.245062 -0.506801 0.233329 0.226513 0.268885 0.263300 0.259541 0.303963 0.230898 0.226147 0.219862 0.220873 0.240773 0.233056 0.240249 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.265052 -0.239832 -0.103968 0.394236 0.120165 -0.088367 0.227650 -0.172456 0.015556 -0.177831 -0.126699 -0.039005 0.003263 0.245062 0.207278 0.00000 2.97652154e-01 5.19320920e-01 -8.08462788e-01 1.80150178e+02 -9.55537412e+00 1.52600075e+02 -1.24001136e+01 -5.13292801e+00 8.74219781e+01 -17.6787 -5.6584 -3.7811 -0.0005 0.0002 0.0006 4.6542 30.3077 56.4145 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.7262 30.3070 56.4140 69.7310 94.4808 145.3539 161.5876 190.2824 219.2977 232.6257 273.7030 338.4975 422.7249 433.2599 461.9107 503.1695 533.3724 548.4675 569.1391 576.6237 623.2961 658.3703 728.9678 745.3352 748.1007 768.0602 779.1197 801.0641 848.5498 853.6347 868.5761 930.5747 947.4203 969.9944 995.1108 1011.2570 1051.1964 1070.5457 1094.0995 1112.6230 1129.5106 1129.8367 1147.4022 1151.0210 1169.8372 1235.7595 1244.8369 1273.2759 1277.5535 1299.9368 1350.2331 1356.0185 1391.0005 1420.9900 1421.9391 1440.7195 1453.1692 1459.2577 1463.7546 1469.8391 1482.0709 1565.4839 1587.1085 1631.6040 1645.9828 2996.0828 3003.0408 3005.4773 3041.9178 3067.0010 3104.6822 3121.4559 3128.6406 3143.0034 3147.4763 3161.4144 3219.1560 3613.9196 6.3872 4.1565 4.3353 2.3680 1.0905 4.6111 2.8014 4.2506 3.9875 3.3238 4.8089 5.6786 2.9440 4.0942 3.6205 1.2244 5.7790 2.5672 5.5785 2.9996 3.3595 4.6713 4.1975 3.1144 1.3418 3.8468 1.6816 1.5579 1.8699 2.9562 5.1891 1.3841 6.1110 1.2986 2.0281 2.1620 4.8005 3.3476 1.5895 1.2659 1.6579 2.2840 1.4364 1.2987 1.1096 2.0583 1.5168 1.3138 1.5618 1.9720 1.7751 1.6656 5.2890 2.2878 1.2046 1.0877 1.0503 4.1407 1.0510 1.0940 3.0444 6.3345 6.2085 6.8651 8.9949 1.0618 1.0329 1.0573 1.0983 1.1013 1.1045 1.0848 1.0889 1.0951 1.1047 1.1001 1.0984 1.0809 0.0011 0.0022 0.0081 0.0068 0.0057 0.0574 0.0431 0.0907 0.1130 0.1060 0.2123 0.3834 0.3100 0.4528 0.4551 0.1826 0.9686 0.4550 1.0646 0.5876 0.7690 1.1930 1.3142 1.0193 0.4424 1.3370 0.6014 0.5890 0.7933 1.2692 2.3065 0.7062 3.2319 0.7199 1.1832 1.3027 3.1254 2.2604 1.1210 0.9233 1.2462 1.7178 1.1142 1.0137 0.8947 1.8520 1.3848 1.2549 1.5019 1.9634 1.9067 1.8045 6.0294 2.7217 1.4350 1.3302 1.3068 5.1951 1.3268 1.3926 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