Gaussian 09 GINC-KIMIK2068 CBGUSER 000292212 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.11799999999988 0 1 AuxInfo=1/0/N:11,12,13,15,16,7,10,9,14,8,5,6,1,2,3,4/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:28OO1O1O1NNCC3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;s5;s2s5;s8;s1s7;s5;s9;s9;s6;s12s14;s13s14;s7;s7;s10;s10;s11;s11;s11;s12;s13;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22594.inp" -scrdir="/scratch/" chk=000292212.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000292212 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 1 1 2 3 4 5 5 5 6 7 7 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 10 28 8 6 6 7 8 11 14 10 17 18 9 12 13 19 20 21 22 23 15 24 16 25 15 16 26 27 1.4287 0.9905 1.2227 1.2196 1.2198 1.4844 1.4014 1.4801 1.4833 1.5397 1.1199 1.1116 1.5052 1.401 1.4005 1.1066 1.1064 1.1041 1.1032 1.1039 1.3957 1.0934 1.3958 1.0921 1.4029 1.4029 1.0962 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 8 3 3 4 5 5 5 10 10 17 2 2 5 8 8 12 1 1 1 7 7 19 5 5 5 21 21 22 9 9 15 9 9 16 6 6 15 12 12 14 13 13 14 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 28 8 11 11 4 14 14 10 17 18 17 18 18 5 9 9 12 13 13 7 19 20 19 20 20 21 22 23 22 23 23 15 24 24 16 25 25 15 16 16 14 26 26 14 27 27 110.6818 117.1484 116.382 121.3599 124.9789 117.5266 117.4938 113.0732 107.7384 109.1026 109.8285 110.3451 106.5106 120.6572 122.0975 117.106 118.9069 119.8918 121.1531 112.343 108.639 102.8444 110.5998 112.6934 109.3982 112.2268 110.0988 110.5173 108.2361 108.4547 107.1421 119.5955 120.2165 120.184 119.595 120.2466 120.1548 119.2469 119.2139 121.5389 119.0533 120.9914 119.9552 119.0615 121.0075 119.9309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 8 8 8 11 11 11 7 7 11 11 7 7 7 8 8 8 3 3 4 4 5 5 5 17 17 17 18 18 18 2 2 5 5 8 8 13 13 8 8 12 12 9 9 24 24 9 9 25 25 6 6 16 16 6 6 15 15 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 10 10 10 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 14 14 14 14 10 10 10 10 10 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 7 19 20 10 17 18 10 17 18 2 9 2 9 21 22 23 21 22 23 15 16 15 16 1 19 20 1 19 20 1 19 20 12 13 12 13 15 24 15 24 16 25 16 25 14 26 14 26 14 27 14 27 12 26 12 26 13 27 13 27 -44.6998 77.9895 -166.1349 81.4756 -40.0827 -155.3315 -73.6442 164.7975 49.5486 13.3649 -170.8365 167.1727 -17.0287 79.1998 -41.4311 -159.5987 -74.7974 164.5717 46.4042 -0.1224 -179.9297 -179.8446 0.3481 -51.2755 -172.852 64.3437 69.0981 -52.4784 -175.2827 -173.7784 64.6452 -58.1591 -88.225 89.2802 96.0414 -86.4534 177.7617 -1.5187 0.2892 -178.9912 -177.7498 1.5604 -0.3019 179.0084 0.125 -179.7279 179.4056 -0.4473 -0.0999 179.7409 -179.4108 0.43 179.6634 -0.4821 -0.5339 179.3206 -179.676 0.4815 0.5213 -179.3213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 168 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= 7260 NPrTT= 37500 LenC2= 6471 LenP2D= 21733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.27D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 68 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00247 0.00394 0.00584 0.00665 0.01055 0.01641 0.01746 0.01836 0.02058 0.02092 0.02107 0.02118 0.02136 0.02200 0.02344 0.03313 0.04425 0.04918 0.05059 0.05867 0.06069 0.07218 0.07419 0.09275 0.09888 0.10879 0.12652 0.13518 0.15422 0.15850 0.15921 0.16024 0.16066 0.16133 0.16624 0.18235 0.19498 0.21376 0.21861 0.22151 0.22576 0.23463 0.24972 0.25023 0.25101 0.25281 0.27546 0.29340 0.30460 0.30917 0.31259 0.31710 0.32440 0.32858 0.33238 0.33320 0.33393 0.33596 0.34122 0.34136 0.34419 0.34663 0.35887 0.37641 0.41716 0.42141 0.43148 0.44512 0.44970 0.46346 0.46608 0.47737 0.48889 0.57971 0.63052 0.66993 0.94773 RFO step: Lambda=-1.07028267D-07. 1 2 0.00087395 0.00000066 0.00000060 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.74741 1.89927 2.42602 2.43814 2.43986 2.82049 2.61131 2.79166 2.80996 2.93223 2.08941 2.08817 2.84874 2.68174 2.68369 2.08874 2.10578 2.09077 2.09068 2.07735 2.65870 2.06721 2.66029 2.06861 2.66869 2.66683 2.06522 2.06523 1.87129 2.06943 2.02168 2.17830 2.16806 2.05780 2.05732 2.01032 1.89746 1.85324 1.88669 1.92259 1.89045 2.12008 2.07067 2.09200 2.05475 2.13670 2.08729 1.97030 1.84810 1.95161 1.90174 1.90520 1.88372 1.90699 1.94475 1.93656 1.88912 1.88452 1.90032 2.10480 2.07227 2.10600 2.10364 2.09483 2.08425 2.07684 2.07322 2.13308 2.06824 2.12831 2.08659 2.06876 2.12854 2.08588 0.66841 2.74774 -1.48810 1.27671 -0.84300 -2.87362 -1.69592 2.46755 0.43693 -0.17435 2.93473 2.78184 -0.39226 0.83744 -1.24922 2.91335 -2.12330 2.07323 -0.04739 -0.00292 -3.13457 3.14074 0.00909 -1.52524 2.70997 0.65670 0.60030 -1.44768 2.78224 2.66280 0.61482 -1.43845 -0.66344 2.37640 2.50974 -0.73361 3.07767 -0.04713 0.03484 -3.08995 -3.05780 0.05077 -0.01979 3.08878 -0.02126 3.12952 3.10321 -0.02919 -0.00813 3.12913 -3.11689 0.02036 -3.13883 -0.00620 -0.00754 3.12508 -3.12971 0.01611 0.02217 -3.11520 -0.00009 0.00001 0.00004 -0.00001 -0.00001 0.00006 -0.00001 0.00000 -0.00004 0.00005 0.00000 0.00000 -0.00001 0.00002 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00004 -0.00001 0.00001 0.00004 0.00002 0.00001 -0.00011 -0.00001 -0.00001 0.00003 0.00002 -0.00002 0.00000 0.00004 -0.00003 0.00000 0.00002 -0.00003 0.00000 -0.00001 -0.00003 0.00005 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00006 0.00000 0.00001 0.00001 0.00018 -0.00003 -0.00002 -0.00008 -0.00013 -0.00002 0.00002 -0.00007 -0.00002 0.00004 0.00010 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00004 0.00004 0.00001 0.00002 0.00015 -0.00006 0.00000 0.00013 0.00000 0.00000 0.00000 0.00017 -0.00010 -0.00006 0.00023 -0.00029 0.00003 -0.00010 -0.00001 0.00012 0.00001 0.00000 -0.00001 0.00035 0.00029 -0.00017 -0.00027 -0.00008 -0.00013 -0.00007 -0.00003 0.00001 0.00003 0.00004 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00005 0.00006 -0.00011 0.00008 -0.00005 -0.00003 0.00006 -0.00003 -0.00002 -0.00221 -0.00216 -0.00223 0.00084 0.00050 0.00054 0.00041 0.00007 0.00011 -0.00031 -0.00013 0.00014 0.00032 -0.00041 -0.00039 -0.00039 -0.00084 -0.00082 -0.00082 -0.00003 -0.00001 0.00007 0.00009 0.00139 0.00099 0.00135 0.00155 0.00115 0.00151 0.00156 0.00116 0.00152 0.00087 0.00083 0.00070 0.00066 -0.00008 -0.00008 -0.00004 -0.00004 0.00008 0.00001 0.00004 -0.00003 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00004 0.00004 0.00004 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00018 0.00003 0.00011 -0.00001 -0.00001 0.00009 -0.00007 0.00003 -0.00014 0.00015 0.00001 -0.00001 0.00000 0.00003 0.00007 -0.00008 0.00007 -0.00002 0.00002 -0.00001 -0.00003 -0.00001 -0.00006 -0.00001 0.00000 0.00005 0.00003 0.00002 -0.00044 0.00001 0.00000 0.00004 0.00007 -0.00006 -0.00001 0.00003 -0.00007 0.00003 0.00010 -0.00010 0.00000 -0.00002 -0.00012 0.00014 -0.00001 0.00005 -0.00005 0.00001 -0.00005 0.00005 0.00010 -0.00005 -0.00005 0.00005 -0.00003 0.00001 0.00009 -0.00010 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00002 0.00002 0.00007 -0.00009 0.00005 -0.00004 -0.00001 0.00006 -0.00003 -0.00003 0.00033 0.00042 0.00036 -0.00033 -0.00043 -0.00041 -0.00066 -0.00076 -0.00075 0.00032 0.00010 0.00068 0.00046 -0.00018 -0.00031 -0.00027 -0.00053 -0.00066 -0.00062 -0.00030 -0.00023 -0.00025 -0.00018 0.00010 0.00010 0.00013 0.00011 0.00011 0.00014 0.00012 0.00012 0.00015 -0.00059 -0.00067 -0.00038 -0.00046 0.00000 -0.00005 0.00008 0.00002 0.00007 -0.00005 -0.00001 -0.00013 -0.00008 -0.00006 -0.00003 -0.00001 -0.00004 -0.00005 0.00007 0.00006 0.00010 0.00008 0.00003 0.00001 -0.00004 -0.00003 0.00003 0.00004 -0.00024 0.00010 0.00011 0.00001 0.00000 0.00027 -0.00009 0.00001 -0.00023 0.00003 -0.00001 0.00002 -0.00007 0.00002 0.00011 0.00002 0.00006 -0.00004 0.00003 0.00001 -0.00005 -0.00001 -0.00009 -0.00002 0.00004 0.00010 0.00005 0.00004 -0.00029 -0.00005 0.00000 0.00017 0.00007 -0.00006 -0.00001 0.00020 -0.00017 -0.00003 0.00033 -0.00038 0.00004 -0.00013 -0.00013 0.00026 0.00000 0.00005 -0.00006 0.00036 0.00023 -0.00013 -0.00017 -0.00014 -0.00018 -0.00002 -0.00005 0.00002 0.00013 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00007 0.00013 -0.00020 0.00014 -0.00009 -0.00004 0.00012 -0.00007 -0.00005 -0.00189 -0.00174 -0.00188 0.00051 0.00007 0.00012 -0.00025 -0.00069 -0.00063 0.00001 -0.00003 0.00082 0.00078 -0.00059 -0.00069 -0.00065 -0.00137 -0.00148 -0.00144 -0.00034 -0.00025 -0.00018 -0.00009 0.00149 0.00109 0.00148 0.00166 0.00126 0.00165 0.00168 0.00128 0.00167 0.00028 0.00016 0.00032 0.00020 -0.00007 -0.00013 0.00004 -0.00001 0.00015 -0.00004 0.00003 -0.00016 -0.00006 -0.00007 -0.00001 -0.00002 -0.00007 -0.00009 0.00012 0.00010 0.00011 0.00012 0.00002 0.00002 -0.00005 -0.00003 0.00005 0.00007 2.74717 1.89936 2.42613 2.43815 2.43986 2.82076 2.61121 2.79167 2.80974 2.93226 2.08941 2.08819 2.84867 2.68175 2.68380 2.08875 2.10584 2.09073 2.09071 2.07736 2.65865 2.06720 2.66020 2.06859 2.66874 2.66692 2.06526 2.06527 1.87100 2.06937 2.02168 2.17848 2.16813 2.05774 2.05731 2.01052 1.89729 1.85321 1.88702 1.92220 1.89049 2.11995 2.07054 2.09225 2.05475 2.13674 2.08723 1.97066 1.84834 1.95149 1.90157 1.90506 1.88354 1.90697 1.94470 1.93658 1.88925 1.88447 1.90031 2.10480 2.07227 2.10600 2.10364 2.09485 2.08422 2.07691 2.07334 2.13289 2.06838 2.12822 2.08655 2.06888 2.12847 2.08582 0.66653 2.74600 -1.48997 1.27722 -0.84294 -2.87350 -1.69617 2.46686 0.43630 -0.17434 2.93470 2.78266 -0.39148 0.83685 -1.24991 2.91269 -2.12467 2.07175 -0.04883 -0.00326 -3.13481 3.14055 0.00900 -1.52375 2.71106 0.65818 0.60195 -1.44643 2.78389 2.66448 0.61610 -1.43678 -0.66315 2.37656 2.51006 -0.73341 3.07759 -0.04725 0.03488 -3.08996 -3.05765 0.05073 -0.01976 3.08862 -0.02132 3.12946 3.10320 -0.02921 -0.00820 3.12904 -3.11678 0.02046 -3.13872 -0.00609 -0.00752 3.12511 -3.12976 0.01608 0.02221 -3.11513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000020 0.003119 0.000874 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.647245e-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 1 1 2 3 4 5 5 5 6 7 7 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 10 28 8 6 6 7 8 11 14 10 17 18 9 12 13 19 20 21 22 23 15 24 16 25 15 16 26 27 1.4539 1.005 1.2838 1.2902 1.2911 1.4925 1.3818 1.4773 1.487 1.5517 1.1057 1.105 1.5075 1.4191 1.4201 1.1053 1.1143 1.1064 1.1063 1.0993 1.4069 1.0939 1.4078 1.0947 1.4122 1.4112 1.0929 1.0929 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 8 3 3 4 5 5 5 10 10 17 2 2 5 8 8 12 1 1 1 7 7 19 5 5 5 21 21 22 9 9 15 9 9 16 6 6 15 12 12 14 13 13 14 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 28 8 11 11 4 14 14 10 17 18 17 18 18 5 9 9 12 13 13 7 19 20 19 20 20 21 22 23 22 23 23 15 24 24 16 25 25 15 16 16 14 26 26 14 27 27 107.2169 118.5695 115.8335 124.8076 124.2208 117.9035 117.8755 115.1828 108.7164 106.1827 108.0992 110.156 108.3148 121.4716 118.6404 119.8625 117.7286 122.4236 119.5928 112.8899 105.8885 111.8191 108.9615 109.1601 107.9289 109.2624 111.4258 110.9568 108.2386 107.9753 108.8806 120.596 118.7322 120.6647 120.5297 120.0247 119.4188 118.9941 118.7866 122.2167 118.5015 121.9434 119.553 118.5312 121.9565 119.5118 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 28 28 28 8 8 8 11 11 11 7 7 11 11 7 7 7 8 8 8 3 3 4 4 5 5 5 17 17 17 18 18 18 2 2 5 5 8 8 13 13 8 8 12 12 9 9 24 24 9 9 25 25 6 6 16 16 6 6 15 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 10 10 10 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 14 14 14 14 10 10 10 10 10 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 7 19 20 10 17 18 10 17 18 2 9 2 9 21 22 23 21 22 23 15 16 15 16 1 19 20 1 19 20 1 19 20 12 13 12 13 15 24 15 24 16 25 16 25 14 26 14 26 14 27 14 27 12 26 12 26 13 27 13 38.2971 157.4338 -85.2616 73.1499 -48.3006 -164.6465 -97.1691 141.3804 25.0344 -9.9898 168.1479 159.3876 -22.4748 47.9816 -71.5749 166.9224 -121.6563 118.7872 -2.7154 -0.1673 -179.5974 179.9509 0.5209 -87.3898 155.2697 37.6263 34.3944 -82.9461 159.4105 152.567 35.2264 -82.4169 -38.0121 136.1577 143.7977 -42.0325 176.3374 -2.7001 1.9964 -177.0411 -175.1989 2.909 -1.134 176.9739 -1.2182 179.3086 177.8006 -1.6726 -0.4656 179.2859 -178.5849 1.1666 -179.8417 -0.3555 -0.4321 179.0541 -179.3192 0.9231 1.27 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.11799999999988 AuxInfo=1/0/N:11,12,13,15,16,7,10,9,14,8,5,6,1,2,3,4/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:28OO1O1O1NNCC3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;s5;s2s5;s8;s1s7;s5;s9;s9;s6;s12s14;s13s14;s7;s7;s10;s10;s11;s11;s11;s12;s13;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.927580 0.000000 8.274335 7.102905 0.000000 8.870987 7.111162 2.163591 0.000000 2.907422 2.281726 7.191933 7.164270 0.000000 7.969833 6.467791 1.219611 1.219816 6.541910 0.000000 2.466597 2.729347 8.596947 8.629322 1.484422 7.987711 0.000000 3.002637 1.222727 6.410336 6.413732 1.401358 5.756720 2.462864 0.000000 4.110316 2.390900 4.936017 4.935111 2.480209 4.252162 3.831023 1.505160 0.000000 1.428664 3.369855 8.944554 9.328017 2.523001 8.525848 1.539676 3.236628 4.503806 0.000000 3.690517 3.620567 6.834748 6.886813 1.480074 6.255095 2.519258 2.512610 2.884280 3.200716 0.000000 4.206894 3.243331 4.130313 4.725758 3.367463 3.767172 4.620014 2.503396 1.401004 4.883101 3.455735 0.000000 5.408697 3.264098 4.726088 4.129187 3.304232 3.767016 4.690735 2.515569 1.400524 5.637174 3.575645 2.440167 0.000000 6.568649 5.011817 2.315086 2.314858 5.090815 1.483264 6.524500 4.273491 2.768907 7.093007 4.928754 2.412034 2.412177 0.000000 5.561129 4.506694 2.736080 3.575090 4.617470 2.490324 5.951510 3.787474 2.417043 6.243721 4.473659 1.395673 2.814866 1.402946 0.000000 6.520904 4.521792 3.574840 2.734830 4.571347 2.489865 6.006745 3.795560 2.416704 6.851585 4.567091 2.814669 1.395767 1.402900 2.448554 0.000000 2.815543 2.385074 8.992231 8.904709 2.114372 8.320383 1.119873 2.594959 4.079674 2.189626 3.433959 5.006475 4.829007 6.839664 6.346167 6.206667 0.000000 3.415806 3.727252 9.268132 9.175292 2.125815 8.611040 1.111572 3.350668 4.595854 2.190036 2.708054 5.450189 5.273781 7.180675 6.713525 6.570580 1.788084 0.000000 2.067890 4.060758 10.016583 10.385601 3.471199 9.594163 2.189533 4.154808 5.510777 1.106587 4.211175 5.927345 6.607296 8.150616 7.301682 7.865553 2.486858 2.568277 0.000000 1.991987 4.155029 8.860821 9.367117 2.862448 8.524273 2.215665 3.749391 4.781978 1.106410 2.999000 4.975591 5.933310 7.155513 6.248287 7.037326 3.130611 2.557783 1.806090 0.000000 3.398338 4.009275 6.679528 7.070291 2.155466 6.289250 2.973833 2.955733 3.198319 3.108529 1.104121 3.314491 4.133317 5.023788 4.308466 4.967981 3.975643 3.289336 4.161890 2.622645 0.000000 4.262702 4.407601 7.770174 7.706983 2.128353 7.160227 2.668361 3.405227 3.915056 3.420363 1.103205 4.554009 4.436590 5.886546 5.523104 5.426206 3.637562 2.386234 4.267040 3.108470 1.788434 0.000000 4.570145 3.951077 6.061865 5.933768 2.134167 5.397233 3.434898 2.745051 2.568559 4.242449 1.103948 3.186293 2.907704 4.145303 3.938630 3.715872 4.192750 3.616688 5.267307 4.077950 1.791501 1.775862 0.000000 3.501582 3.291086 4.804226 5.695164 3.443403 4.650759 4.452093 2.704844 2.168025 4.368400 3.572426 1.093434 3.428402 3.408138 2.162882 3.907989 4.898731 5.355586 5.379078 4.402928 3.157730 4.652676 3.609881 0.000000 5.723168 3.327807 5.693776 4.801404 3.333376 4.648980 4.582007 2.725005 2.166798 5.758003 3.775796 3.427431 1.092089 3.406785 3.906848 2.161539 4.572848 5.033423 6.637393 6.157449 4.558748 4.447089 3.165181 4.326131 0.000000 6.007203 5.335620 2.426784 3.906327 5.459076 2.697076 6.718037 4.675163 3.419035 6.806042 5.220742 2.173715 3.910887 2.169253 1.096179 3.436152 7.166205 7.503078 7.851582 6.714138 4.856441 6.258702 4.758512 2.509879 5.002875 0.000000 7.523282 5.358307 3.905034 2.424545 5.390115 2.695862 6.804611 4.686865 3.418631 7.772051 5.362019 3.910546 2.173854 2.168837 3.435862 1.096041 6.946924 7.275992 8.762309 7.976474 5.865779 6.107052 4.430336 5.003876 2.509005 4.331000 0.000000 0.990528 2.265421 8.254320 8.732065 2.970085 7.880952 2.568711 2.719335 3.921819 2.005447 4.058515 4.170129 5.152898 6.457173 5.536346 6.312347 2.522930 3.626351 2.469809 2.839345 3.969229 4.697531 4.827458 3.583667 5.393801 6.060923 7.280140 0.000000 1.4692587 0.2280987 0.2203587 -14.04886 -10.01756 -9.97650 -9.95687 -9.95107 -9.94942 -9.94612 -9.94377 -9.94309 -9.94069 -9.93899 -1.17809 -1.00802 -0.99391 -0.94213 -0.87099 -0.83182 -0.76019 -0.71860 -0.70035 -0.66818 -0.65025 -0.59731 -0.58946 -0.55430 -0.52579 -0.50783 -0.50497 -0.48891 -0.46690 -0.46165 -0.44751 -0.43412 -0.42730 -0.42054 -0.41286 -0.41134 -0.39843 -0.39058 -0.36933 -0.36422 -0.35958 -0.35705 -0.33677 -0.33509 -0.28602 -0.28233 -0.27111 -0.26520 -0.26517 -0.24765 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31.33214 31.47892 41.46498 41.48968 41.55779 41.58875 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80204 -18.80199 -18.75974 -18.75491 -14.22660 -14.04886 -10.01756 -9.97650 -9.95687 -9.95107 -9.94942 -9.94612 -9.94377 -9.94309 -9.94069 -9.93899 -1.17809 -1.00802 -0.99391 -0.94213 -0.87099 -0.83182 -0.76019 -0.71860 -0.70035 -0.66818 -0.65025 -0.59731 -0.58946 -0.55430 -0.52579 -0.50783 -0.50497 -0.48891 -0.46690 -0.46165 -0.44751 -0.43412 -0.42730 -0.42054 -0.41286 -0.41134 -0.39843 -0.39058 -0.36933 -0.36422 -0.35958 -0.35705 -0.33677 -0.33509 -0.28602 -0.28233 -0.27111 -0.26520 -0.26517 -0.24765 -0.23507 -0.22663 -0.21393 -0.12829 -0.07100 -0.05087 -0.04335 0.04170 0.06350 0.06460 0.07651 0.08489 0.08973 0.09842 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7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13228 0.85956 0.94307 0.89016 1.27730 1.14703 1.03896 0.47436 0.41781 0.25141 1.13242 0.85926 0.96733 0.85036 1.25797 1.05681 1.10043 0.38469 0.37735 0.25772 1.13260 0.85893 0.98238 0.90705 1.32866 0.98930 1.03179 0.40294 0.21469 0.33397 1.13260 0.85893 0.98226 0.90710 1.22896 1.06059 1.06034 0.34441 0.25756 0.35080 1.15928 0.83102 0.82924 0.68577 0.94275 1.15617 0.95413 0.08651 0.39880 0.05737 1.15950 0.83051 0.90141 0.55848 1.03237 0.96911 0.98202 0.18907 0.06749 0.27043 1.17433 0.81425 0.73254 0.63816 0.75795 0.91077 0.96534 0.06326 0.14060 0.24309 1.17445 0.81388 0.79016 0.26581 0.91469 0.75749 0.84929 0.09791 0.17401 0.06133 1.17434 0.81382 0.76062 0.42335 0.91408 0.91910 0.78129 -0.09671 -0.18140 0.17000 1.17439 0.81430 0.74717 0.58146 0.90335 0.78775 0.90540 0.14475 0.06292 0.16780 1.17424 0.81439 0.73258 0.70945 0.94331 0.95759 0.79027 0.20257 0.21620 0.09182 1.17435 0.81399 0.75239 0.56236 0.93187 0.92289 0.77534 0.07787 0.13119 0.21109 1.17435 0.81400 0.75154 0.55604 0.91948 0.92839 0.78271 0.03114 0.17338 0.22362 1.17437 0.81396 0.76866 0.36066 0.78447 0.94747 0.85419 -0.04310 -0.18295 0.18204 1.17437 0.81403 0.75527 0.55298 0.92898 0.93191 0.76249 0.08363 0.14274 0.20868 1.17437 0.81402 0.75520 0.55096 0.94438 0.91927 0.75991 0.11483 0.12043 0.19682 0.50272 0.23363 0.50976 0.26805 0.51528 0.28205 0.51654 0.26831 0.51213 0.24100 0.51184 0.25618 0.50982 0.23631 0.51225 0.21276 0.51402 0.22292 0.50581 0.20706 0.50598 0.20739 0.47721 0.15487 -4.8836 -2.7573 -2.4755 6.1303 -109.4682 -93.1732 -93.6759 5.5339 8.1971 1.6398 -10.6958 5.5993 5.0965 5.5339 8.1971 1.6398 -160.5748 -21.2269 3.5522 24.6182 -43.0293 6.3680 13.1534 -5.0521 13.2184 -6.6045 -5494.1543 -614.2095 -460.2527 44.9367 -14.3851 2.8077 12.2884 -47.0488 21.4738 -1052.3911 -879.0860 -164.3543 61.9265 -27.1418 -14.4919 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 0 212.11799999999988 AuxInfo=1/0/N:11,12,13,15,16,7,10,9,14,8,5,6,1,2,3,4/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:28OO1O1O1NNCC3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;s5;s2s5;s8;s1s7;s5;s9;s9;s6;s12s14;s13s14;s7;s7;s10;s10;s11;s11;s11;s12;s13;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.737570 0.000000 9.546429 6.988324 0.000000 9.861739 7.284889 2.281510 0.000000 3.320906 2.325930 7.463308 7.200457 0.000000 9.040589 6.453009 1.290210 1.291119 6.647330 0.000000 2.505263 2.782095 8.876915 8.631363 1.492540 8.081051 0.000000 3.399102 1.283794 6.489410 6.508752 1.381845 5.794505 2.471803 0.000000 4.842469 2.403307 5.026073 5.024242 2.501295 4.290243 3.857792 1.507491 0.000000 1.453867 3.125138 9.561422 9.620866 2.570262 8.922134 1.551670 3.220725 4.667631 0.000000 4.516188 3.679597 7.471553 6.975636 1.477284 6.573054 2.516278 2.534244 3.017401 3.467895 0.000000 5.363991 2.891874 4.182988 4.804154 3.687702 3.781630 4.952087 2.505429 1.419113 5.454489 4.200491 0.000000 5.951453 3.601926 4.803838 4.178839 3.079421 3.780157 4.466256 2.566145 1.420148 5.569820 3.152529 2.453812 0.000000 7.573472 5.002802 2.381464 2.381875 5.184885 1.486968 6.608064 4.307778 2.803299 7.443581 5.219846 2.422804 2.423050 0.000000 6.770154 4.254057 2.776920 3.653680 4.900965 2.498230 6.248796 3.810381 2.454744 6.831272 5.176928 1.406925 2.836947 1.412211 0.000000 7.248072 4.766013 3.650340 2.771875 4.460929 2.494721 5.869928 3.850883 2.455562 6.927108 4.371292 2.836259 1.407765 1.411224 2.472016 0.000000 2.574923 2.667135 9.044648 8.782258 2.123504 8.244151 1.105670 2.677591 4.063059 2.167061 3.353481 5.145570 4.638780 6.779047 6.431497 6.028873 0.000000 3.402351 3.840883 9.502162 9.038786 2.089986 8.615543 1.105014 3.337824 4.557745 2.193256 2.512274 5.765835 4.903680 7.179705 6.983919 6.288382 1.792043 0.000000 2.053123 4.149725 10.641817 10.622137 3.458838 9.969677 2.178064 4.259038 5.711686 1.105311 4.184079 6.551137 6.520621 8.490964 7.922940 7.900336 2.647517 2.376671 0.000000 2.135361 3.453158 9.299348 9.442852 2.682439 8.711934 2.187330 3.343835 4.616404 1.114332 3.221268 5.286761 5.555495 7.268581 6.616544 6.840113 3.065176 2.679073 1.794927 0.000000 4.444838 4.222759 8.244143 7.866101 2.117747 7.420857 2.688966 3.247235 3.890479 3.219325 1.106386 4.909381 4.188054 6.090953 5.928734 5.351749 3.723102 2.529840 3.790453 2.719949 0.000000 5.224342 4.401282 7.910051 7.099908 2.144859 6.887478 2.898420 3.256288 3.636407 4.103771 1.106341 4.945785 3.374278 5.607218 5.803531 4.535813 3.575215 2.541428 4.646439 4.032272 1.792839 0.000000 5.167358 3.898606 6.540120 6.083269 2.133650 5.663994 3.449608 2.661932 2.587590 4.281730 1.099287 3.612489 2.613969 4.375625 4.397335 3.626630 4.212349 3.592432 5.105451 3.890690 1.784152 1.794304 0.000000 4.865297 2.633404 4.856228 5.782179 3.916248 4.672895 4.977027 2.673379 2.168655 5.179956 4.619835 1.093919 3.437138 3.423783 2.178527 3.929451 5.162772 5.906826 6.282294 4.990117 5.163232 5.493732 4.165116 0.000000 5.973317 3.903068 5.771670 4.833313 2.866056 4.658613 4.110320 2.795647 2.184226 5.416025 2.802892 3.446558 1.094662 3.416411 3.931232 2.166555 4.254853 4.342098 6.249607 5.503958 3.901813 2.683022 2.540234 4.339775 0.000000 7.385715 4.959295 2.432630 3.976165 5.840319 2.694830 7.139735 4.695122 3.456574 7.573735 6.143736 2.191072 3.929406 2.170518 1.092865 3.450882 7.319401 7.928696 8.677328 7.309025 6.814686 6.832232 5.343721 2.543234 5.023602 0.000000 8.142136 5.716291 3.969605 2.423723 5.186564 2.688843 6.552449 4.752673 3.457701 7.726005 4.929023 3.928575 2.191978 2.169194 3.450685 1.092875 6.690739 6.833527 8.642339 7.663732 5.922936 4.871626 4.213590 5.021668 2.524092 4.333938 0.000000 1.005048 1.793965 8.654901 9.021386 2.949350 8.172076 2.521218 2.662074 4.040938 1.997212 4.285316 4.488011 5.213080 6.716829 5.885906 6.458811 2.456804 3.581715 2.855757 2.552887 4.429969 5.032310 4.796697 3.986572 5.342989 6.493573 7.386296 0.000000 1.5744960 0.2118507 0.1940966 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= 179 179 179 179 179 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 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 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 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 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 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 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 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 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= 7260 NPrTT= 37500 LenC2= 6396 LenP2D= 21366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.10D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -797.168160649174 -797.187896502554 -0.019735853380 -794.687102050336 2.500794452217 -797.317812449343 -2.630710399007 -797.481759008448 -0.163946559105 -797.342727345942 0.139031662506 -797.542993134976 -0.200265789034 -797.569766213099 -0.026773078122 -797.571599765782 -0.001833552683 -797.573629305833 -0.002029540051 -797.573763630896 -0.000134325064 -797.573772382110 -0.000008751214 -797.574000633078 -0.000228250968 -797.573978073096 0.000022559981 -797.574003574121 -0.000025501024 -797.574004782436 -0.000001208316 -797.574004793128 -0.000000010691 -797.574004827791 -0.000000034663 -797.574004844068 -0.000000016277 -797.574004844971 -0.000000000903 -797.574004845064 -0.000000000094 -797.574004845031 0.000000000033 -797.574004845 22 7.948268598609e+02 -4.028854169081e+03 1.354436800425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92136412e+00 -1.08479093e+00 -9.73920656e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.014218491 0.020082745 0.011432083 -0.024927064 0.020984790 0.065650326 0.030507447 0.086399994 -0.030794341 0.054132157 -0.077515796 0.019990879 0.000832388 0.006608902 -0.010110933 -0.069958993 -0.007452859 0.008816657 -0.004551220 -0.012697085 0.008400577 0.013191576 -0.025960701 -0.055331649 -0.015308364 -0.001176029 -0.001129678 -0.004540751 -0.001728630 -0.008274605 0.003124030 -0.004043798 -0.000070413 -0.002507896 0.007756628 -0.001105464 -0.000354700 -0.006864022 0.002973944 -0.008249701 -0.000740535 0.001338051 0.008534688 0.011525015 -0.004234099 0.011479447 -0.009316421 0.002274028 0.003554433 0.003483700 -0.008007731 0.002530331 0.002634771 0.000312592 -0.004370540 -0.007198097 -0.003475988 -0.003883620 -0.005792834 -0.000631023 0.000002166 0.001754658 -0.000939357 -0.001625792 -0.000305876 0.001569186 -0.001220858 0.001490890 0.000355533 -0.000948857 0.000316375 -0.000312014 -0.000760418 -0.001345490 0.000285991 0.000544798 -0.002154863 0.000497277 0.000017125 0.002069909 -0.000804858 0.000539697 -0.000815343 0.001325031 0.086399994 0.020524988 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -797.598071444646 -797.598089275099 -0.000017830453 -797.598088514192 0.000000760907 -797.598089519950 -0.000001005759 -797.598089558070 -0.000000038120 -797.598089575261 -0.000000017190 -797.598089581487 -0.000000006226 -797.598089582032 -0.000000000545 -797.598089582057 -0.000000000025 -797.598089582076 -0.000000000020 -797.598089582 10 7.939942069787e+02 -3.981024599992e+03 1.330891005389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13232 0.85953 0.94352 0.90001 1.15118 1.16021 1.13637 0.37118 0.41693 0.36953 1.13249 0.85924 0.96393 0.88759 1.25745 1.04997 1.07647 0.41478 0.32470 0.34554 1.13277 0.85881 0.99243 0.93101 1.26537 0.98320 1.03515 0.39151 0.24111 0.36762 1.13277 0.85882 0.99206 0.93061 1.27770 0.97004 1.03660 0.39960 0.23523 0.36908 1.15922 0.83107 0.82287 0.69242 0.96723 1.08542 1.01418 0.10913 0.27967 0.16843 1.15967 0.83046 0.89536 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0.22683 0.50559 0.20233 0.50592 0.20350 0.46132 0.16860 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 O O N N C C C C C C C C C C H H H H H H H H H H H H -0.440771 -0.312156 -0.198979 -0.202493 -0.129660 0.026838 -0.415700 0.200368 0.264683 -0.277641 -0.651099 -0.338582 -0.296631 0.389499 -0.353790 -0.370644 0.271180 0.204693 0.214386 0.177271 0.249836 0.236502 0.261541 0.279765 0.258836 0.292085 0.290584 0.370080 0.00000 -9.46517740e-01 -1.68367157e+00 -1.31436433e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4058 -4.2795 -3.3408 5.9382 -133.4067 -91.8802 -92.4599 17.9313 10.1558 -0.3388 -27.4911 14.0354 13.4557 17.9313 10.1558 -0.3388 -46.5718 -36.0248 15.8314 29.9131 -91.7145 -29.3402 12.1371 -14.5992 4.3060 2.8308 -6978.5052 -668.9272 -316.0662 434.5708 36.9249 103.2134 -81.8137 -111.7783 -88.6639 -1222.0918 -955.6457 -174.7946 -51.3695 -28.9615 26.3409 0 -797.5980896 4.073E-9 3.136E-5 -20.4389334,10.4349684,10.003965,13.331493,7.5506122,-0.2519094 C01 [X(C10H12N2O4)] -0.9465177 -1.6836716 -1.3143643 @ -0.000051099 0.000002286 -0.000068372 -0.000008566 0.000015037 0.000040928 -0.000016095 0.000004313 -0.000004795 -0.000010018 0.000011333 0.000001767 0.000069541 0.000002518 0.000014927 -0.000013447 -0.000001081 0.000021416 -0.000016511 0.000004740 0.000015123 0.000023971 -0.000034331 -0.000068056 -0.000052131 0.000033562 0.000010251 -0.000038678 0.000025433 0.000101160 -0.000021017 -0.000013654 -0.000004143 0.000038073 0.000031886 0.000009775 0.000062573 -0.000048628 -0.000005393 0.000119089 0.000019112 -0.000005964 -0.000062217 -0.000028548 0.000002449 -0.000092143 0.000010795 0.000001260 0.000015015 -0.000018711 -0.000005706 -0.000011205 0.000003333 -0.000008139 0.000009019 0.000006959 -0.000019452 -0.000000697 0.000010743 -0.000010404 0.000012446 0.000003766 -0.000002320 0.000011105 -0.000007181 0.000017629 -0.000000960 -0.000004702 -0.000006912 -0.000006116 -0.000002068 -0.000001985 0.000006479 0.000005043 0.000007628 0.000003299 0.000017667 -0.000003392 0.000006583 -0.000007325 0.000005790 0.000023707 -0.000042295 -0.000035071 212.11799999999988 AuxInfo=1/0/N:11,12,13,15,16,7,10,9,14,8,5,6,1,2,3,4/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:28OO1O1O1NNCC3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;s5;s2s5;s8;s1s7;s5;s9;s9;s6;s12s14;s13s14;s7;s7;s10;s10;s11;s11;s11;s12;s13;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000292212 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.11799999999988 0 1 AuxInfo=1/0/N:11,12,13,15,16,7,10,9,14,8,5,6,1,2,3,4/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:28OO1O1O1NNCC3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;s5;s2s5;s8;s1s7;s5;s9;s9;s6;s12s14;s13s14;s7;s7;s10;s10;s11;s11;s11;s12;s13;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25207.inp" -scrdir="/scratch/" chk=000292212-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 000292212 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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| 0.000138 0.000040 0.015481 0.005714 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.105042e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1058.5412612192 184 432 184 59 59 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 0 212.11799999999988 AuxInfo=1/0/N:11,12,13,15,16,7,10,9,14,8,5,6,1,2,3,4/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:28OO1O1O1NNCC3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;s5;s2s5;s8;s1s7;s5;s9;s9;s6;s12s14;s13s14;s7;s7;s10;s10;s11;s11;s11;s12;s13;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.737570 0.000000 9.546430 6.988325 0.000000 9.861739 7.284889 2.281510 0.000000 3.320906 2.325930 7.463308 7.200457 0.000000 9.040589 6.453010 1.290211 1.291119 6.647330 0.000000 2.505263 2.782095 8.876916 8.631364 1.492541 8.081052 0.000000 3.399102 1.283794 6.489410 6.508752 1.381845 5.794505 2.471804 0.000000 4.842468 2.403307 5.026074 5.024243 2.501295 4.290244 3.857792 1.507490 0.000000 1.453867 3.125138 9.561423 9.620866 2.570262 8.922134 1.551670 3.220726 4.667631 0.000000 4.516188 3.679597 7.471554 6.975636 1.477284 6.573054 2.516278 2.534244 3.017401 3.467895 0.000000 5.363991 2.891874 4.182988 4.804155 3.687702 3.781630 4.952088 2.505429 1.419113 5.454489 4.200491 0.000000 5.951454 3.601927 4.803838 4.178839 3.079421 3.780157 4.466257 2.566145 1.420149 5.569820 3.152529 2.453812 0.000000 7.573472 5.002802 2.381465 2.381875 5.184884 1.486968 6.608064 4.307778 2.803299 7.443581 5.219846 2.422804 2.423049 0.000000 6.770154 4.254057 2.776920 3.653680 4.900965 2.498230 6.248796 3.810381 2.454745 6.831272 5.176928 1.406924 2.836947 1.412212 0.000000 7.248072 4.766013 3.650341 2.771876 4.460929 2.494722 5.869928 3.850882 2.455562 6.927108 4.371291 2.836259 1.407764 1.411224 2.472017 0.000000 2.574923 2.667135 9.044648 8.782259 2.123504 8.244151 1.105671 2.677591 4.063059 2.167061 3.353481 5.145570 4.638781 6.779047 6.431496 6.028873 0.000000 3.402351 3.840883 9.502163 9.038787 2.089986 8.615543 1.105013 3.337825 4.557745 2.193256 2.512274 5.765835 4.903681 7.179705 6.983919 6.288381 1.792044 0.000000 2.053123 4.149725 10.641817 10.622137 3.458837 9.969677 2.178063 4.259038 5.711686 1.105311 4.184079 6.551137 6.520621 8.490964 7.922939 7.900335 2.647517 2.376671 0.000000 2.135361 3.453158 9.299348 9.442853 2.682438 8.711934 2.187330 3.343835 4.616403 1.114332 3.221268 5.286761 5.555495 7.268581 6.616544 6.840113 3.065177 2.679073 1.794927 0.000000 4.444838 4.222758 8.244144 7.866102 2.117747 7.420858 2.688966 3.247235 3.890478 3.219325 1.106386 4.909381 4.188054 6.090953 5.928735 5.351749 3.723102 2.529839 3.790452 2.719948 0.000000 5.224342 4.401283 7.910051 7.099909 2.144860 6.887478 2.898420 3.256289 3.636407 4.103772 1.106341 4.945785 3.374278 5.607218 5.803531 4.535813 3.575216 2.541428 4.646438 4.032272 1.792839 0.000000 5.167358 3.898605 6.540120 6.083270 2.133649 5.663994 3.449608 2.661932 2.587589 4.281730 1.099287 3.612488 2.613969 4.375624 4.397335 3.626630 4.212349 3.592432 5.105450 3.890689 1.784152 1.794305 0.000000 4.865297 2.633404 4.856228 5.782179 3.916248 4.672895 4.977028 2.673378 2.168655 5.179957 4.619835 1.093919 3.437139 3.423783 2.178526 3.929451 5.162773 5.906826 6.282294 4.990117 5.163232 5.493732 4.165116 0.000000 5.973318 3.903068 5.771671 4.833314 2.866057 4.658613 4.110320 2.795648 2.184227 5.416026 2.802892 3.446559 1.094662 3.416410 3.931233 2.166554 4.254854 4.342098 6.249607 5.503958 3.901814 2.683022 2.540234 4.339775 0.000000 7.385715 4.959295 2.432630 3.976165 5.840318 2.694830 7.139735 4.695121 3.456574 7.573735 6.143736 2.191072 3.929406 2.170518 1.092864 3.450882 7.319401 7.928695 8.677328 7.309024 6.814686 6.832232 5.343721 2.543233 5.023602 0.000000 8.142137 5.716292 3.969605 2.423723 5.186565 2.688843 6.552450 4.752673 3.457702 7.726006 4.929024 3.928575 2.191978 2.169194 3.450685 1.092875 6.690740 6.833528 8.642339 7.663732 5.922937 4.871626 4.213590 5.021669 2.524092 4.333938 0.000000 1.005049 1.793964 8.654901 9.021386 2.949350 8.172076 2.521219 2.662074 4.040938 1.997212 4.285316 4.488011 5.213081 6.716828 5.885905 6.458810 2.456804 3.581715 2.855757 2.552887 4.429969 5.032310 4.796697 3.986572 5.342990 6.493573 7.386297 0.000000 C10H12N2O4 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 0 212.11799999999988 AuxInfo=1/0/N:11,12,13,15,16,7,10,9,14,8,5,6,1,2,3,4/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:28OO1O1O1NNCC3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s4;s5;s2s5;s8;s1s7;s5;s9;s9;s6;s12s14;s13s14;s7;s7;s10;s10;s11;s11;s11;s12;s13;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5744959 0.2118507 0.1940966 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= 7260 NPrTT= 37500 LenC2= 6396 LenP2D= 21366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.10D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 176 177 177 177 177 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -797.171906824805 -797.127869621326 0.044037203480 -795.192915124165 1.934954497161 -797.172806213412 -1.979891089247 -797.478285615723 -0.305479402311 -797.463903455608 0.014382160115 -797.564815076308 -0.100911620700 -797.567652128859 -0.002837052551 -797.591717168597 -0.024065039738 -797.597286892348 -0.005569723751 -797.597858815975 -0.000571923627 -797.597940376630 -0.000081560655 -797.597958823976 -0.000018447347 -797.597972073104 -0.000013249127 -797.597976591113 -0.000004518009 -797.598076745338 -0.000100154225 -797.598076990898 -0.000000245560 -797.598076951391 0.000000039507 -797.598077025762 -0.000000074371 -797.598077071693 -0.000000045931 -797.598077075790 -0.000000004097 -797.598077076084 -0.000000000294 -797.598077076153 -0.000000000069 -797.598077076154 -0.000000000002 -797.598077076 24 7.939942592677e+02 -3.981024482135e+03 1.330890884572e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022801. 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= 17020 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= 8.48D-15 1.15D-09 XBig12= 5.90D+02 1.24D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.48D-15 1.15D-09 XBig12= 5.81D+02 6.05D+00. 84 vectors produced by pass 2 Test12= 8.48D-15 1.15D-09 XBig12= 1.10D+00 1.37D-01. 84 vectors produced by pass 3 Test12= 8.48D-15 1.15D-09 XBig12= 7.47D-04 3.52D-03. 64 vectors produced by pass 4 Test12= 8.48D-15 1.15D-09 XBig12= 1.16D-07 3.49D-05. 11 vectors produced by pass 5 Test12= 8.48D-15 1.15D-09 XBig12= 1.73D-11 5.76D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.15D-09 XBig12= 2.30D-15 5.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 413 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.101 -2.769 136.988 1.900 -9.344 78.261 386.726 4.605 352.327 11.169 -41.353 139.761 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1369.500S 2018-04-10T07:46:12.000+02:00 -18.81276 -18.81254 -18.76618 -18.73238 -14.22318 -14.06798 -10.03264 -9.99358 -9.96526 -9.96274 -9.95620 -9.95570 -9.95526 -9.95395 -9.95002 -9.94910 -1.12200 -0.97816 -0.96690 -0.90716 -0.88387 -0.83536 -0.76426 -0.72510 -0.70380 -0.68379 -0.65979 -0.59881 -0.59584 -0.56232 -0.53055 -0.51012 -0.49486 -0.48082 -0.47148 -0.46029 -0.45646 -0.43960 -0.43542 -0.42364 -0.41872 -0.41741 -0.39385 -0.39053 -0.38131 -0.37268 -0.35774 -0.35246 -0.34951 -0.33874 -0.28222 -0.27887 -0.27507 -0.27188 -0.26842 -0.25039 -0.24429 -0.22327 -0.20225 -0.15346 -0.08982 -0.08172 -0.03000 0.03926 0.04953 0.06205 0.06410 0.07712 0.08003 0.09201 0.09306 0.10164 0.11160 0.12075 0.12470 0.13297 0.13838 0.14087 0.15786 0.16300 0.17398 0.18269 0.19169 0.20301 0.20883 0.22273 0.23064 0.24164 0.24681 0.25326 0.25855 0.26827 0.27578 0.28556 0.30234 0.30424 0.31031 0.31706 0.32032 0.32784 0.33730 0.34569 0.35172 0.36110 0.36839 0.37429 0.38545 0.39612 0.39970 0.41153 0.42925 0.43386 0.44855 0.46668 0.47838 0.50051 0.51086 0.52593 0.52890 0.53702 0.55324 0.58219 0.60407 0.61233 0.63489 0.65282 0.66435 0.67076 0.67835 0.68627 0.70627 0.72387 0.76308 0.79060 0.80879 0.81558 0.83254 0.85249 0.87364 0.87502 0.87861 0.89879 0.91671 0.95273 0.95741 0.98623 0.99492 1.01260 1.02809 1.03480 1.04935 1.07595 1.10533 1.11678 1.13361 1.15871 1.17310 1.20545 1.23021 1.29171 1.33774 1.36164 1.42777 1.43495 1.53381 1.66204 1.68908 1.73395 22.23663 22.46570 22.47360 22.50904 22.53477 22.54602 22.59185 22.61419 22.67893 22.73582 31.32957 31.47356 41.43652 41.51906 41.53637 41.54427 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 O O N N C C C C C C C C C C H H H H H H H H H H H H -0.440785 -0.312158 -0.198991 -0.202504 -0.129558 0.026889 -0.415617 0.200239 0.264747 -0.277604 -0.651162 -0.338636 -0.296612 0.389437 -0.353649 -0.370766 0.271156 0.204664 0.214383 0.177277 0.249845 0.236494 0.261551 0.279800 0.258815 0.292067 0.290605 0.370071 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N N C C C C C C C C C C -0.070714 -0.312158 -0.198991 -0.202504 -0.129558 0.026889 0.060203 0.200239 0.264747 0.114057 0.096729 -0.058836 -0.037797 0.389437 -0.061582 -0.080161 0.00000 -9.63057142e-01 2.05684247e+00 5.48279048e-01 2.28101316e+02 -2.76918469e+00 1.36988004e+02 1.89994128e+00 -9.34423938e+00 7.82605825e+01 -6.7992 -1.1170 -0.0002 0.0003 0.0005 10.0393 36.2028 44.0479 57.5815 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 36.0170 44.0415 57.5512 64.9125 85.3742 137.8057 157.5438 175.1505 195.5049 228.6577 258.8169 280.4685 290.2827 327.0332 398.5166 412.2841 440.5198 462.7026 493.6835 508.2154 539.9386 620.7929 638.6927 664.9902 676.2075 695.4105 706.6886 765.0384 786.1332 830.2333 857.1684 859.6014 880.5108 991.6096 994.1181 999.7809 1009.0286 1028.7897 1060.1523 1066.5040 1091.9402 1111.6491 1117.2825 1157.9399 1182.7212 1195.3943 1215.2663 1219.8601 1285.9862 1298.3034 1342.6554 1345.0256 1365.0507 1398.7497 1403.8227 1409.0198 1429.4445 1441.6325 1452.9096 1468.3370 1477.0653 1480.7141 1495.4931 1548.6873 1595.0748 1607.3789 2922.6316 2974.7744 3008.3696 3041.9111 3049.0637 3075.0887 3125.8727 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