Gaussian 09 GINC-KIMIK2022 CBGUSER 000231473 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.10519999999997 0 1 AuxInfo=1/0/N:7,11,12,13,5,8,9,10,4,6,2,3,1/E:(3,4)(7,8)(11,12)/CRV:7.3,8.3,9.3,10.3,11.1,12.1/rA:29OO1O1C3CC3CCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1;s2s6;s3s6;s8;s9;s10;s5;s5;s7;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5016.inp" -scrdir="/scratch/" chk=000231473.chk nprocshared=4 mem=7GB #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 000231473 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 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 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 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 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 4 8 9 10 5 6 7 14 15 9 10 16 17 18 11 19 20 12 13 21 22 23 24 25 26 27 28 29 1.3393 1.4771 1.2189 1.2103 1.5174 1.3651 1.5248 1.1145 1.1094 1.466 1.4981 1.0961 1.0976 1.103 1.5132 1.1013 1.1073 1.5063 1.5053 1.0978 1.0992 1.0973 1.0951 1.1006 1.1013 1.0989 1.0952 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 5 4 4 4 7 7 14 4 4 9 5 5 5 16 16 17 1 1 1 11 11 19 2 2 6 3 3 6 8 8 8 21 21 22 9 9 9 24 24 25 10 10 10 27 27 28 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 5 6 6 7 14 15 14 15 15 9 10 10 16 17 18 17 18 18 11 19 20 19 20 20 6 12 12 6 13 13 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 124.2687 104.9219 131.8428 123.2045 110.738 109.7397 110.0956 109.6985 110.8619 105.5792 128.7634 116.9798 114.0571 111.1318 111.6385 111.985 107.5668 107.3577 106.9085 102.457 108.545 107.0965 113.7843 113.8262 110.4869 123.9092 119.3243 116.7601 122.8341 121.5109 115.6519 110.6667 111.4159 112.0229 107.6548 107.9623 106.9121 112.5066 110.6009 111.3196 107.5239 107.9643 106.6681 110.9712 113.4397 110.3641 108.4146 105.7703 107.5339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 4 4 4 1 1 1 6 6 6 1 1 5 5 4 4 4 14 14 14 15 15 15 4 4 10 10 4 4 9 9 1 1 1 19 19 19 20 20 20 2 2 2 6 6 6 3 3 3 6 6 6 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 4 8 8 8 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 6 11 19 20 7 14 15 7 14 15 9 10 9 10 16 17 18 16 17 18 16 17 18 2 12 2 12 3 13 3 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 27 28 29 27 28 29 176.8567 -1.1191 -169.0873 -48.4403 70.8615 108.6801 -12.571 -128.3638 -73.1221 165.6269 49.8341 -13.9165 171.5672 168.4212 -6.0951 178.4084 -61.4964 58.3443 -60.3162 59.7789 179.6197 55.8975 175.9926 -64.1666 -7.5229 173.4026 167.1258 -11.9487 95.8195 -84.8113 -79.4999 99.8693 -174.9804 -55.2365 64.4809 68.0635 -172.1925 -52.4752 -59.724 60.02 179.7373 123.1913 2.93 -115.4706 -57.6897 -177.9509 63.6484 -52.6664 -175.0041 64.2529 127.9552 5.6176 -115.1255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 174 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5794 LenP2D= 19583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.13D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00159 0.00408 0.00501 0.00546 0.00663 0.00901 0.01292 0.01751 0.02229 0.03047 0.03602 0.03897 0.04505 0.05487 0.05560 0.05590 0.05635 0.05718 0.05725 0.05871 0.06708 0.07103 0.07451 0.07529 0.07916 0.09215 0.11420 0.12487 0.13769 0.15179 0.15689 0.15730 0.15976 0.16002 0.16012 0.16026 0.16053 0.16065 0.16171 0.16289 0.16567 0.20411 0.22488 0.22802 0.24316 0.24866 0.25058 0.25182 0.25508 0.27896 0.28405 0.30103 0.31343 0.31396 0.31792 0.32083 0.32218 0.32899 0.33054 0.33306 0.33473 0.33574 0.33597 0.33695 0.33758 0.33832 0.33937 0.33972 0.33994 0.34107 0.34198 0.34493 0.34630 0.35437 0.39479 0.50948 0.52563 0.82671 0.92099 0.97686 RFO step: Lambda=-4.03563206D-08. 1 2 0.00048910 0.00000028 0.00000011 0.00000003 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 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 2.59427 2.81721 2.40614 2.39836 2.87007 2.65308 2.94063 2.09070 2.07987 2.83927 2.83770 2.08680 2.08301 2.08643 2.88242 2.09402 2.08299 2.87856 2.90150 2.08906 2.08512 2.08550 2.08730 2.08163 2.08666 2.08626 2.07933 2.09204 2.16403 1.89178 2.21552 2.17314 1.92568 1.91694 1.92411 1.90338 1.89697 1.89630 2.13857 2.09004 2.04597 1.91595 1.93221 1.93512 1.89679 1.89100 1.89179 1.85860 1.88880 1.87740 1.96440 1.97906 1.89152 2.11418 2.08551 2.08309 2.12270 2.06692 2.08833 1.90731 1.93237 1.94845 1.88688 1.89303 1.89436 1.95847 1.89439 1.91293 1.92749 1.86253 1.90752 1.92358 1.99202 1.86938 1.92550 1.86235 1.88523 2.88743 -0.33140 -2.63445 -0.51852 1.52167 1.16484 -0.93393 -3.02294 -1.90183 2.28258 0.19357 -0.45613 2.83004 2.59648 -0.40053 3.13758 -1.05151 1.04884 -1.03870 1.05540 -3.12744 1.02591 3.12001 -1.06283 -0.32695 2.84514 2.67351 -0.43759 2.47780 -0.77534 -0.52676 2.50329 -3.10029 -1.02383 1.08883 1.11598 -3.09075 -0.97809 -1.03905 1.03740 -3.13312 2.44439 0.30937 -1.77280 -0.72720 -2.86222 1.33880 -0.87242 -3.05034 1.14709 2.37717 0.19925 -1.88650 -0.00005 0.00003 0.00011 -0.00005 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -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 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00011 0.00017 -0.00004 -0.00001 0.00004 0.00002 0.00002 -0.00002 -0.00028 0.00004 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 -0.00004 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00006 0.00004 0.00005 -0.00010 0.00000 0.00002 0.00000 -0.00003 -0.00004 0.00005 -0.00003 0.00004 0.00000 -0.00006 -0.00001 0.00002 0.00002 0.00002 0.00001 -0.00005 -0.00006 -0.00008 0.00007 0.00008 0.00002 -0.00010 -0.00010 0.00021 -0.00006 -0.00001 0.00007 -0.00003 0.00002 0.00006 -0.00004 -0.00001 0.00000 0.00001 -0.00004 0.00002 -0.00001 0.00004 -0.00001 0.00002 0.00006 -0.00007 0.00000 0.00002 -0.00004 0.00054 0.00046 -0.00089 -0.00087 -0.00091 -0.00025 -0.00022 -0.00030 -0.00017 -0.00015 -0.00022 -0.00029 -0.00038 -0.00038 -0.00047 0.00012 0.00010 0.00012 0.00012 0.00011 0.00013 0.00014 0.00012 0.00015 -0.00024 -0.00036 -0.00015 -0.00027 0.00065 0.00069 0.00057 0.00060 -0.00004 -0.00010 -0.00005 0.00003 -0.00003 0.00002 -0.00013 -0.00019 -0.00013 -0.00016 -0.00013 -0.00009 -0.00004 -0.00001 0.00002 -0.00020 -0.00026 -0.00021 -0.00023 -0.00029 -0.00024 -0.00004 0.00006 0.00005 -0.00001 0.00001 0.00002 -0.00009 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00004 0.00006 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00007 -0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00004 0.00002 -0.00003 -0.00001 0.00002 -0.00004 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00005 -0.00001 -0.00005 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00005 -0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00013 0.00041 0.00006 0.00009 0.00004 0.00045 0.00045 0.00042 0.00018 0.00018 0.00015 -0.00019 -0.00047 0.00013 -0.00015 0.00000 -0.00002 -0.00001 0.00004 0.00002 0.00004 0.00002 -0.00001 0.00001 0.00002 -0.00009 0.00030 0.00019 0.00028 0.00033 0.00001 0.00006 -0.00022 -0.00017 -0.00021 -0.00027 -0.00022 -0.00025 -0.00022 -0.00018 -0.00021 -0.00011 -0.00009 -0.00014 0.00000 0.00001 -0.00003 -0.00013 -0.00013 -0.00014 -0.00018 -0.00018 -0.00019 -0.00021 0.00017 0.00022 -0.00005 0.00000 0.00006 -0.00007 0.00003 -0.00003 -0.00028 0.00001 -0.00001 0.00001 0.00000 -0.00005 -0.00003 -0.00001 -0.00006 -0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00008 0.00002 0.00005 -0.00006 -0.00004 0.00009 0.00001 -0.00004 -0.00005 0.00003 -0.00004 0.00011 -0.00002 -0.00008 0.00001 0.00001 0.00001 0.00004 0.00002 -0.00001 -0.00004 -0.00011 0.00006 0.00010 -0.00001 -0.00010 -0.00013 0.00024 -0.00005 -0.00002 0.00009 0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00000 -0.00006 0.00000 -0.00001 0.00002 0.00004 0.00002 0.00009 -0.00004 -0.00002 0.00000 -0.00006 0.00067 0.00087 -0.00083 -0.00078 -0.00088 0.00020 0.00022 0.00012 0.00001 0.00003 -0.00008 -0.00048 -0.00085 -0.00025 -0.00062 0.00011 0.00008 0.00011 0.00017 0.00013 0.00016 0.00016 0.00012 0.00015 -0.00023 -0.00046 0.00014 -0.00009 0.00092 0.00101 0.00058 0.00066 -0.00026 -0.00027 -0.00025 -0.00024 -0.00025 -0.00023 -0.00035 -0.00036 -0.00034 -0.00027 -0.00022 -0.00024 -0.00004 0.00001 -0.00001 -0.00034 -0.00039 -0.00034 -0.00042 -0.00047 -0.00042 2.59406 2.81738 2.40636 2.39831 2.87008 2.65314 2.94056 2.09073 2.07983 2.83899 2.83771 2.08680 2.08301 2.08643 2.88237 2.09399 2.08298 2.87850 2.90147 2.08908 2.08511 2.08549 2.08732 2.08163 2.08664 2.08625 2.07933 2.09205 2.16411 1.89180 2.21557 2.17308 1.92563 1.91703 1.92412 1.90334 1.89692 1.89633 2.13852 2.09015 2.04595 1.91587 1.93222 1.93513 1.89680 1.89104 1.89181 1.85860 1.88876 1.87729 1.96447 1.97916 1.89151 2.11408 2.08539 2.08333 2.12264 2.06690 2.08842 1.90733 1.93238 1.94846 1.88685 1.89301 1.89437 1.95847 1.89433 1.91293 1.92748 1.86256 1.90756 1.92360 1.99211 1.86934 1.92548 1.86236 1.88517 2.88810 -0.33053 -2.63527 -0.51930 1.52080 1.16505 -0.93370 -3.02282 -1.90183 2.28261 0.19349 -0.45661 2.82919 2.59623 -0.40115 3.13770 -1.05143 1.04895 -1.03853 1.05553 -3.12727 1.02607 3.12013 -1.06267 -0.32718 2.84469 2.67365 -0.43767 2.47873 -0.77433 -0.52618 2.50395 -3.10055 -1.02410 1.08858 1.11574 -3.09100 -0.97832 -1.03940 1.03704 -3.13346 2.44412 0.30914 -1.77304 -0.72724 -2.86221 1.33879 -0.87275 -3.05073 1.14675 2.37675 0.19877 -1.88693 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000014 0.001733 0.000489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.444682e-08 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 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 4 8 9 10 5 6 7 14 15 9 10 16 17 18 11 19 20 12 13 21 22 23 24 25 26 27 28 29 1.3728 1.4908 1.2733 1.2692 1.5188 1.4039 1.5561 1.1064 1.1006 1.5025 1.5016 1.1043 1.1023 1.1041 1.5253 1.1081 1.1023 1.5233 1.5354 1.1055 1.1034 1.1036 1.1046 1.1016 1.1042 1.104 1.1003 1.1071 -DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 1 1 5 4 4 4 7 7 14 4 4 9 5 5 5 16 16 17 1 1 1 11 11 19 2 2 6 3 3 6 8 8 8 21 21 22 9 9 9 24 24 25 10 10 10 27 27 28 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 5 6 6 7 14 15 14 15 15 9 10 10 16 17 18 17 18 18 11 19 20 19 20 20 6 12 12 6 13 13 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 123.9897 108.391 126.94 124.5117 110.3331 109.8326 110.2433 109.0555 108.6883 108.6498 122.5309 119.7505 117.2254 109.7758 110.7073 110.8741 108.6783 108.3463 108.3916 106.4901 108.2203 107.5672 112.552 113.392 108.3762 121.1338 119.4911 119.3522 121.6216 118.4259 119.6525 109.2811 110.7166 111.6381 108.1102 108.4628 108.5391 112.2119 108.5405 109.603 110.4371 106.7152 109.2931 110.2129 114.1342 107.1075 110.3228 106.7049 108.016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 4 4 4 1 1 1 6 6 6 1 1 5 5 4 4 4 14 14 14 15 15 15 4 4 10 10 4 4 9 9 1 1 1 19 19 19 20 20 20 2 2 2 6 6 6 3 3 3 6 6 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 4 4 8 8 8 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 5 6 11 19 20 7 14 15 7 14 15 9 10 9 10 16 17 18 16 17 18 16 17 18 2 12 2 12 3 13 3 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 27 28 29 27 28 165.4376 -18.9879 -150.9427 -29.7089 87.1854 66.7406 -53.51 -173.2018 -108.967 130.7823 11.0905 -26.1344 162.1494 148.7676 -22.9487 179.7702 -60.2468 60.0943 -59.5131 60.4699 -179.189 58.7804 178.7634 -60.8955 -18.7328 163.0148 153.1806 -25.0718 141.9677 -44.4236 -30.1809 143.4278 -177.6334 -58.6612 62.3853 63.941 -177.0868 -56.0403 -59.5334 59.4389 -179.5147 140.0531 17.7253 -101.574 -41.6654 -163.9932 76.7075 -49.9858 -174.7717 65.7236 136.2019 11.416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:7,11,12,13,5,8,9,10,4,6,2,3,1/E:(3,4)(7,8)(11,12)/CRV:7.3,8.3,9.3,10.3,11.1,12.1/rA:29OO1O1C3CC3CCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1;s2s6;s3s6;s8;s9;s10;s5;s5;s7;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.141413 0.000000 4.538174 4.233819 0.000000 1.339258 3.004282 3.233931 0.000000 2.267782 4.493083 3.435774 1.517436 0.000000 2.469109 2.372483 2.382286 1.365147 2.536747 0.000000 3.265103 5.036298 3.262718 2.503236 1.524790 3.203144 0.000000 1.477110 2.575102 5.390029 2.490633 3.711709 3.088458 4.628841 0.000000 3.190257 1.218915 3.146931 2.553199 3.931844 1.465996 4.481599 3.130611 0.000000 3.747836 3.632134 1.210256 2.442070 2.879877 1.498128 3.261167 4.558981 2.486789 0.000000 2.331503 4.022892 6.748633 3.627826 4.490886 4.487637 5.444448 1.513199 4.640038 5.902549 0.000000 4.645501 2.356475 3.209873 3.844455 5.046868 2.531102 5.492007 4.572032 1.506266 2.769437 6.063888 0.000000 4.468426 4.588220 2.373815 3.269666 3.476745 2.542205 4.195002 5.267023 3.435709 1.505296 6.488119 3.446335 0.000000 2.266502 5.086773 4.550224 2.164989 1.114523 3.421108 2.170896 3.712857 4.716581 3.945384 4.109726 5.947726 4.388056 0.000000 3.076822 5.021532 3.324075 2.165671 1.109380 2.803099 2.181857 4.436891 4.258699 2.680639 5.238575 5.138121 2.815792 1.771164 0.000000 4.150241 6.121393 3.937623 3.463823 2.175205 4.190841 1.096108 5.573921 5.525750 4.030291 6.241902 6.464833 4.743938 2.520654 2.508143 0.000000 3.193146 4.964909 3.925887 2.785370 2.182662 3.588917 1.097606 4.420628 4.654161 3.968424 5.126872 5.799481 5.071246 2.525514 3.103137 1.769864 0.000000 3.797870 4.852337 2.355769 2.768076 2.191066 2.973016 1.102980 5.022266 4.146370 2.689180 6.057567 4.922957 3.795818 3.105667 2.576533 1.771832 1.767914 0.000000 2.104656 2.316550 5.336256 2.728732 4.073123 2.957551 5.150370 1.101329 2.777684 4.370453 2.201568 4.045103 4.863064 4.206289 4.569261 6.104842 5.133218 5.415652 0.000000 2.090367 2.110377 5.330759 2.848493 4.138500 3.205725 4.737829 1.107297 2.942883 4.687799 2.206719 4.367613 5.640741 4.291300 4.968460 5.754902 4.359670 4.991546 1.814570 0.000000 3.318503 4.305831 7.549121 4.555319 5.539988 5.241412 6.453303 2.160475 5.122712 6.704450 1.097845 6.465171 7.296275 5.204063 6.276910 7.287891 6.079554 7.003702 2.606821 2.558314 0.000000 2.536039 4.597419 6.977154 3.860786 4.469701 4.892880 5.206351 2.170895 5.193273 6.258263 1.099234 6.678051 6.969042 3.953588 5.349487 5.921014 4.720643 5.926896 3.109657 2.572111 1.773576 0.000000 2.623600 4.677222 7.034653 3.845908 4.511480 4.781366 5.666676 2.176952 5.110946 6.084037 1.097310 6.477259 6.431882 3.983765 5.092899 6.355750 5.509364 6.357499 2.532369 3.122151 1.775494 1.764704 0.000000 4.979114 3.113281 3.415932 4.119965 5.207966 2.829519 5.837114 4.981251 2.175039 2.782275 6.412897 1.095064 2.943007 6.093630 5.079085 6.729657 6.306851 5.303055 4.291887 4.998579 6.847433 7.114382 6.655215 0.000000 5.293539 2.491278 4.238390 4.687847 5.997491 3.462815 6.433898 4.933034 2.155647 3.863466 6.378480 1.100612 4.502353 6.838501 6.164342 7.443969 6.627223 5.883026 4.351719 4.599631 6.603186 7.045869 6.871836 1.770965 0.000000 5.156684 3.063986 2.673184 4.190833 5.193571 2.856928 5.353793 5.283405 2.165185 2.668755 6.795837 1.101333 3.530672 6.197319 5.266818 6.271257 5.682421 4.599835 4.914268 4.979648 7.265362 7.286854 7.252349 1.776524 1.766247 0.000000 4.984059 5.548228 2.690737 3.772828 3.520182 3.327039 4.107924 5.982932 4.411958 2.158140 7.097120 4.480873 1.098906 4.378218 2.630410 4.407807 5.115720 3.748016 5.688911 6.404615 7.988445 7.475429 6.962502 4.008502 5.553123 4.426416 0.000000 4.104742 4.471877 3.280697 3.124564 3.463001 2.614960 4.523894 4.796407 3.459135 2.185641 5.900056 3.669479 1.095222 4.177519 2.802969 5.100623 5.343006 4.362198 4.272799 5.347404 6.681096 6.483672 5.712615 3.065133 4.636509 4.054892 1.779742 0.000000 5.379478 4.943864 2.749026 4.201724 4.547850 3.241024 5.165221 6.006706 3.758192 2.151331 7.295204 3.304761 1.099970 5.478243 3.910782 5.719218 6.012238 4.625921 5.478458 6.305119 8.017802 7.851471 7.268655 2.588075 4.270716 3.311893 1.753445 1.770687 0.000000 0.9694192 0.6391484 0.4503116 -9.98421 -9.94364 -9.90902 -9.90319 -9.90085 -9.88897 -9.88520 -9.88200 -1.00186 -0.99088 -0.96845 -0.76170 -0.71634 -0.69165 -0.67661 -0.66147 -0.60381 -0.56064 -0.53886 -0.51875 -0.48782 -0.44337 -0.43787 -0.43165 -0.41466 -0.40380 -0.39601 -0.38980 -0.38706 -0.37550 -0.36940 -0.35523 -0.34669 -0.34348 -0.33528 -0.33180 -0.32934 -0.32058 -0.31402 -0.29841 -0.29299 -0.27872 -0.21906 -0.20297 -0.19094 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80791 -18.76458 -18.73908 -9.99838 -9.98679 -9.98421 -9.94364 -9.90902 -9.90319 -9.90085 -9.88897 -9.88520 -9.88200 -1.00186 -0.99088 -0.96845 -0.76170 -0.71634 -0.69165 -0.67661 -0.66147 -0.60381 -0.56064 -0.53886 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-0.04876 -0.21094 -0.92409 0.27521 -0.20303 0.22277 -0.15755 0.51605 0.34935 -0.36952 0.20001 -0.48002 1.07775 -0.16971 -0.10545 -0.43424 0.08990 -0.15991 -0.16337 0.05512 0.06442 -0.20314 -0.41600 0.35294 -0.52812 -0.15160 0.40774 0.29387 0.36256 0.52792 -0.30369 0.01527 0.43378 -0.08557 -0.18522 0.66390 0.46386 0.27742 -0.64487 -0.45769 -0.26861 0.42940 -0.14337 -0.02232 0.22288 -0.20425 0.02813 0.06153 0.24949 0.02835 0.17726 -0.15020 -0.42556 -0.15949 -0.11117 0.01499 -0.05108 0.72450 -0.14225 -0.06602 0.37797 0.07083 0.56046 0.25555 0.93463 -0.51192 -0.34731 -0.37911 0.00119 -0.97376 0.52975 0.87555 0.31878 1.59243 -1.15071 0.18522 -0.00945 0.54731 0.55302 0.26964 -0.18462 -0.28432 -0.09205 0.98242 0.00493 0.38289 -0.00877 0.19184 -0.09635 -0.00687 -0.04122 0.00751 -0.06153 -0.02333 0.06539 -0.12700 -0.02054 -0.02847 0.00580 0.00500 -0.00871 -0.01518 0.00335 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 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 29 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 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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|29 H 1S|2S 1.13231 0.85931 0.95025 0.87665 1.03593 1.16330 1.25201 0.17227 0.32824 0.44997 1.13241 0.85925 0.96824 0.84913 1.13234 1.29410 0.99345 0.23760 0.40175 0.35058 1.13246 0.85918 0.97440 0.85372 1.24059 0.96951 1.19279 0.32926 0.33233 0.27719 1.17450 0.81382 0.78086 0.30422 0.79497 0.96479 0.75454 -0.01983 -0.02371 0.17049 1.17423 0.81413 0.72267 0.68756 0.93924 0.85301 0.89437 0.19257 0.12715 0.11438 1.17415 0.81393 0.73732 0.39152 0.88831 0.89956 0.89629 -0.13436 0.00006 0.29637 1.17420 0.81435 0.72539 0.68565 0.93265 0.92946 0.86368 0.22554 0.21913 0.12749 1.17445 0.81410 0.75616 0.60438 0.82639 0.76630 0.98645 0.02633 0.05318 0.20903 1.17453 0.81381 0.79162 0.28276 0.87894 0.91888 0.70925 0.04013 0.09213 0.15474 1.17457 0.81366 0.79186 0.40895 0.90653 0.67507 0.90218 0.09959 0.15392 0.03298 1.17419 0.81429 0.72468 0.68989 0.88280 0.92070 0.93078 0.14110 0.21312 0.22078 1.17416 0.81418 0.72576 0.72349 0.91203 0.91997 0.92461 0.19404 0.22557 0.20669 1.17418 0.81422 0.73082 0.68850 0.93443 0.93037 0.88618 0.22464 0.24672 0.15533 0.50638 0.25108 0.51223 0.26669 0.51456 0.26465 0.51300 0.25789 0.50882 0.22314 0.51672 0.27068 0.50621 0.22929 0.51016 0.27467 0.51026 0.25961 0.51252 0.26489 0.51149 0.25187 0.50708 0.23457 0.50499 0.22766 0.50548 0.24014 0.51199 0.23910 0.50443 0.24153 0.4440 -1.1102 -2.9779 3.2090 -78.9861 -78.4212 -77.5765 -3.2905 4.8204 -1.4570 -0.6582 -0.0933 0.7515 -3.2905 4.8204 -1.4570 12.3668 -13.2715 45.0905 -24.2326 10.8998 -1.8780 -7.3075 0.5892 11.6389 -4.5973 -1921.5482 -1215.5238 -383.0715 22.7254 54.2604 -13.8083 37.9883 21.2442 44.5787 -521.1567 -377.4203 -267.4438 15.5003 2.9448 2.2158 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 0 168.10519999999997 AuxInfo=1/0/N:7,11,12,13,5,8,9,10,4,6,2,3,1/E:(3,4)(7,8)(11,12)/CRV:7.3,8.3,9.3,10.3,11.1,12.1/rA:29OO1O1C3CC3CCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1;s2s6;s3s6;s8;s9;s10;s5;s5;s7;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.997614 0.000000 4.860113 4.057238 0.000000 1.372826 2.940628 3.595817 0.000000 2.346696 4.301744 4.094224 1.518778 0.000000 2.484420 2.420108 2.421606 1.403948 2.587266 0.000000 2.921995 4.621764 4.962334 2.524011 1.556116 3.565868 0.000000 1.490804 2.775460 5.463723 2.528920 3.776893 3.076748 4.377777 0.000000 3.088040 1.273276 2.933340 2.548957 3.914291 1.502476 4.586946 3.076663 0.000000 3.804265 3.698415 1.269160 2.513626 3.052652 1.501644 4.166221 4.493982 2.564516 0.000000 2.416607 4.222720 6.887504 3.686191 4.604135 4.486628 5.098549 1.525312 4.599551 5.830406 0.000000 4.515835 2.418928 2.890851 3.898043 5.190565 2.611800 5.979926 4.290833 1.523270 2.992499 5.758062 0.000000 4.340562 5.007916 2.413188 3.113272 3.196741 2.625604 4.580613 5.111420 3.888868 1.535410 6.208385 4.254817 0.000000 2.565893 5.061962 4.941077 2.161217 1.106351 3.350840 2.183957 3.919133 4.687808 3.792832 4.415219 5.939807 3.555478 0.000000 3.297960 4.761133 3.509334 2.162133 1.100619 2.706159 2.174953 4.633705 4.139426 2.586737 5.573626 5.202440 2.535215 1.792806 0.000000 3.905387 5.710418 5.605228 3.479520 2.191749 4.493478 1.104289 5.382228 5.613276 4.853121 5.968485 6.951996 5.035455 2.513804 2.500620 0.000000 2.630611 4.589269 5.738134 2.784355 2.202166 3.989586 1.102279 3.977080 4.808879 4.880998 4.469440 6.296351 5.349485 2.533063 3.095614 1.792798 0.000000 3.348053 4.253662 4.565637 2.786443 2.205648 3.466168 1.104091 4.680024 4.274809 4.017701 5.613533 5.604206 4.734593 3.107190 2.530804 1.790532 1.789412 0.000000 2.117414 2.849845 5.033373 2.665898 4.035455 2.812899 4.938917 1.108105 2.770259 4.073209 2.202484 3.702547 4.607569 4.175587 4.704631 5.926560 4.741757 5.210363 0.000000 2.104629 2.122539 5.568125 2.999266 4.314284 3.300781 4.654422 1.102273 2.846510 4.789590 2.208304 4.045078 5.677637 4.664927 5.138520 5.723001 4.210676 4.727174 1.792492 0.000000 3.386049 4.588659 7.526215 4.589350 5.636624 5.183771 6.148715 2.159225 5.041823 6.534898 1.105484 6.015968 6.961036 5.479487 6.566903 7.049129 5.511586 6.589762 2.560988 2.541901 0.000000 2.654042 4.577215 7.418739 4.024254 4.727301 4.998737 4.891325 2.175957 5.136232 6.382909 1.103397 6.426079 6.819071 4.539063 5.783883 5.702282 4.072208 5.422808 3.114567 2.562164 1.788271 0.000000 2.698950 4.957690 7.042905 3.814430 4.518398 4.709725 5.206961 2.187679 5.099026 5.885273 1.103598 6.212958 5.984007 4.086169 5.443086 5.954550 4.663821 5.886147 2.546238 3.125330 1.792415 1.791580 0.000000 4.771612 3.256461 2.920842 4.099566 5.345161 2.815644 6.370887 4.511469 2.193739 2.900158 5.886558 1.104553 3.839562 5.958047 5.275718 7.290342 6.737263 6.139830 3.702512 4.502662 6.119595 6.686831 6.172571 0.000000 5.010963 2.523047 3.960805 4.645320 6.032530 3.499617 6.714998 4.500403 2.144964 4.073911 5.890689 1.101553 5.318498 6.756268 6.163275 7.739552 6.896098 6.313613 3.947518 4.057948 5.965411 6.552098 6.473363 1.811950 0.000000 5.186971 3.020956 2.434047 4.372408 5.469661 3.014743 6.154854 5.185433 2.160619 2.995831 6.690231 1.104214 4.348381 6.331284 5.302697 7.053993 6.607548 5.628885 4.685386 4.903881 7.023699 7.282042 7.137197 1.772262 1.799020 0.000000 5.113024 5.803256 2.680959 3.822684 3.521385 3.435463 4.737892 6.046739 4.716330 2.178909 7.123727 5.063554 1.104001 3.896879 2.588869 4.982222 5.650601 4.845122 5.636684 6.583789 7.938827 7.645844 6.877375 4.720360 6.157089 4.959443 0.000000 3.807334 5.120010 3.345388 2.763126 2.706963 2.754196 4.226639 4.633901 4.140725 2.224811 5.531650 4.757894 1.100335 2.757354 2.281622 4.651918 4.879322 4.628220 4.197339 5.367347 6.337825 6.129064 5.167412 4.348362 5.750491 5.050230 1.809242 0.000000 5.041490 5.448193 2.733407 3.922774 4.220899 3.234306 5.643344 5.563185 4.238095 2.140820 6.642841 4.252242 1.107061 4.489896 3.633478 6.130458 6.355848 5.782860 4.865615 6.137464 7.270489 7.381129 6.382549 3.582313 5.272797 4.375675 1.773986 1.786006 0.000000 0.8750386 0.6176140 0.4521954 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5781 LenP2D= 19403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.53D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -615.129896905466 -615.247298827502 -0.117401922036 -615.328761427933 -0.081462600431 -614.545558926559 0.783202501374 -615.396926184433 -0.851367257874 -615.425247810445 -0.028321626013 -615.470774723020 -0.045526912575 -615.487988322890 -0.017213599870 -615.488993902232 -0.001005579342 -615.489128060760 -0.000134158528 -615.489133260551 -0.000005199791 -615.489061079903 0.000072180648 -615.489060787522 0.000000292381 -615.489061332643 -0.000000545122 -615.489061413970 -0.000000081327 -615.489061431787 -0.000000017817 -615.489061432593 -0.000000000806 -615.489061432683 -0.000000000090 -615.489061432696 -0.000000000013 -615.489061433 19 6.134708330546e+02 -3.132464356410e+03 1.056057207847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.74696159e-01 -4.36784796e-01 -1.17160063e+00 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 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019548741 0.004828371 0.003933645 0.059038575 0.037867392 0.028382352 -0.047539825 -0.006933812 0.060989496 -0.003906976 -0.027161219 -0.007715838 -0.005040818 -0.006893690 -0.010187528 -0.005733729 0.008999896 0.002950124 -0.009370996 -0.002916728 0.011564810 0.012361277 -0.003533974 0.005193466 -0.049303166 -0.017544960 -0.017138643 0.036283190 -0.000121480 -0.051434664 0.009439268 0.002406476 -0.002338218 -0.011530541 0.013376450 0.002657995 -0.006660363 -0.002284216 -0.016549498 -0.003781254 0.007440355 0.001230624 -0.001982270 0.000555948 0.002400487 -0.000719014 -0.006249954 -0.000425861 0.004782428 0.000702273 0.001831375 0.000251223 -0.000479263 -0.000415391 0.003051220 0.001621432 0.000516369 0.003936262 0.000217682 -0.009463362 0.003019736 0.004167996 -0.000338563 -0.000659215 -0.000942927 0.004000318 -0.001246334 -0.001214567 -0.004875520 -0.003636201 -0.002743891 -0.006208203 0.004075836 -0.000305062 0.000180478 -0.002521803 -0.002618052 0.000728749 -0.002722829 -0.003796740 0.001482272 0.004148244 0.000418462 -0.001688178 -0.003580668 0.003137801 0.000736908 0.060989496 0.015879761 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -615.515757723019 -615.515777257974 -0.000019534955 -615.515776489114 0.000000768861 -615.515777450966 -0.000000961852 -615.515777485060 -0.000000034094 -615.515777499264 -0.000000014204 -615.515777499601 -0.000000000337 -615.515777499714 -0.000000000113 -615.515777499711 0.000000000003 -615.515777499705 0.000000000006 -615.515777500 10 6.125101304629e+02 -3.099948772925e+03 1.040396906389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.819488 -18.749530 -18.745574 -10.001042 -9.993453 -9.988136 -9.960050 -9.919596 -9.919312 -9.902584 -9.900557 -9.896353 -9.885130 -0.995068 -0.946225 -0.938312 -0.758150 -0.708514 -0.695821 -0.671658 -0.651808 -0.606643 -0.572838 -0.534850 -0.515705 -0.488899 -0.443692 -0.432607 -0.425923 -0.411347 -0.404176 -0.393219 -0.381930 -0.374264 -0.369716 -0.365136 -0.357533 -0.352872 -0.343170 -0.338122 -0.335248 -0.321906 -0.316605 -0.312641 -0.302021 -0.297488 -0.279827 -0.218684 -0.202802 -0.193382 -0.096049 -0.074520 0.020477 0.048072 0.078946 0.085047 0.095093 0.099736 0.115382 0.119804 0.127085 0.134631 0.141324 0.146913 0.154268 0.156779 0.162134 0.164847 0.167681 0.174836 0.178031 0.184097 0.186497 0.193539 0.195446 0.204929 0.224838 0.225266 0.245016 0.253286 0.258552 0.261355 0.271036 0.273374 0.277327 0.290864 0.293359 0.308471 0.312109 0.333605 0.338766 0.358812 0.377449 0.385517 0.392700 0.399346 0.403822 0.415543 0.434082 0.446068 0.462794 0.469197 0.474689 0.497231 0.514494 0.529629 0.541792 0.562312 0.571197 0.602596 0.635782 0.661237 0.724984 0.778853 0.808003 0.815847 0.823724 0.857029 0.871338 0.884359 0.892890 0.913178 0.918926 0.933153 0.943378 0.973997 1.009934 1.031066 1.041048 1.059797 1.067116 1.075105 1.085484 1.097637 1.102193 1.110783 1.116402 1.129332 1.142343 1.179973 1.188048 1.260111 1.264108 1.283388 1.322021 1.367356 1.665769 1.674102 1.795722 22.338553 22.490609 22.536590 22.548424 22.584836 22.605230 22.621633 22.632288 22.648424 22.708727 41.524753 41.554599 41.569020 29.115321 29.116904 29.116936 15.957318 15.957081 15.957139 15.958887 15.956227 15.953392 15.954839 15.956271 15.957350 15.954683 2.551307 2.592524 2.647551 1.599871 1.625071 1.471083 1.475169 1.492222 1.541307 1.459698 1.616217 1.606176 1.586874 1.138305 1.358137 1.512114 1.106390 1.203908 1.119890 1.137908 1.346713 1.475205 1.366476 1.534530 1.354113 1.536043 1.374370 1.450423 1.423454 1.182865 1.548522 1.791860 1.714174 1.882182 1.863296 2.311700 2.345068 1.979345 2.025683 1.961722 2.130593 1.155071 1.136397 1.097717 1.148313 1.285062 1.199047 1.160897 1.113061 1.289849 1.081485 1.055300 1.261453 1.092054 1.163668 1.088440 1.134225 1.360229 1.194720 1.265273 1.292780 1.496718 1.614859 1.573531 1.443031 1.446823 1.401930 1.306032 1.295183 1.460986 1.925024 1.365203 1.732777 1.435416 1.816884 1.422317 1.897186 1.822997 1.755541 1.676121 2.672952 1.881096 2.012124 2.667191 1.791158 2.519643 1.754499 2.671200 2.135979 2.299021 1.883009 2.235081 2.572852 2.412981 2.249986 2.052871 2.148556 2.366942 2.346313 2.417734 2.556901 2.662387 2.767070 2.601357 2.719933 2.990956 2.737315 2.960600 2.842154 2.902903 2.843492 2.929677 3.068622 2.818399 2.834990 2.814387 2.701195 2.587589 2.656418 2.585905 2.634735 2.624743 2.625935 2.611205 2.723648 2.722293 2.645449 2.725986 2.665048 2.957293 2.689195 2.701623 2.988889 5.180490 5.193058 5.400031 57.414586 57.405359 57.410813 57.411172 57.400678 57.385250 57.382613 57.385958 57.379534 57.393368 105.844257 105.845424 105.841643 6.125101304629D+02 PT3802.200S Wed Jan 3 11:23:39 2018 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 29 O O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.220227 -0.218845 -0.161419 0.285361 -0.519300 0.036848 -0.697541 -0.216761 0.143206 0.040684 -0.712331 -0.820498 -0.785409 0.242549 0.221074 0.220794 0.229107 0.268039 0.212602 0.264505 0.215170 0.230128 0.222593 0.236640 0.258354 0.267358 0.254373 0.248913 0.254035 0.00000 -9.98814 -9.96005 -9.91960 -9.91931 -9.90258 -9.90056 -9.89635 -9.88513 -0.99507 -0.94622 -0.93831 -0.75815 -0.70851 -0.69582 -0.67166 -0.65181 -0.60664 -0.57284 -0.53485 -0.51570 -0.48890 -0.44369 -0.43261 -0.42592 -0.41135 -0.40418 -0.39322 -0.38193 -0.37426 -0.36972 -0.36514 -0.35753 -0.35287 -0.34317 -0.33812 -0.33525 -0.32191 -0.31660 -0.31264 -0.30202 -0.29749 -0.27983 -0.21868 -0.20280 -0.19338 -0.09605 -0.07452 0.02048 0.04807 0.07895 0.08505 0.09509 0.09974 0.11538 0.11980 0.12709 0.13463 0.14132 0.14691 0.15427 0.15678 0.16213 0.16485 0.16768 0.17484 0.17803 0.18410 0.18650 0.19354 0.19545 0.20493 0.22484 0.22527 0.24502 0.25329 0.25855 0.26136 0.27104 0.27337 0.27733 0.29086 0.29336 0.30847 0.31211 0.33360 0.33877 0.35881 0.37745 0.38552 0.39270 0.39935 0.40382 0.41554 0.43408 0.44607 0.46279 0.46920 0.47469 0.49723 0.51449 0.52963 0.54179 0.56231 0.57120 0.60260 0.63578 0.66124 0.72498 0.77885 0.80800 0.81585 0.82372 0.85703 0.87134 0.88436 0.89289 0.91318 0.91893 0.93315 0.94338 0.97400 1.00993 1.03107 1.04105 1.05980 1.06712 1.07510 1.08548 1.09764 1.10219 1.11078 1.11640 1.12933 1.14234 1.17997 1.18805 1.26011 1.26411 1.28339 1.32202 1.36736 1.66577 1.67410 1.79572 22.33855 22.49061 22.53659 22.54842 22.58484 22.60523 22.62163 22.63229 22.64842 22.70873 41.52475 41.55460 41.56902 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 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 29 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 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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|29 H 1S|2S 1.13233 0.85934 0.94586 0.89964 1.03016 1.16675 1.23395 0.19662 0.32524 0.44207 1.13253 0.85917 0.97170 0.88090 1.03328 1.33312 1.00329 0.29538 0.44928 0.29672 1.13254 0.85915 0.97406 0.87870 1.14770 1.04594 1.17246 0.29165 0.33787 0.38023 1.17461 0.81380 0.78211 0.37217 0.77457 0.95976 0.72671 -0.04037 -0.04866 0.17359 1.17425 0.81416 0.72455 0.68112 0.93992 0.84961 0.89182 0.19298 0.10350 0.12590 1.17428 0.81396 0.73760 0.46489 0.87342 0.88450 0.87106 -0.04440 0.00915 0.22870 1.17425 0.81435 0.72546 0.69574 0.93833 0.91145 0.85151 0.23024 0.21141 0.13126 1.17445 0.81415 0.75254 0.61981 0.83703 0.76317 0.97397 0.04246 0.08329 0.17915 1.17467 0.81379 0.79091 0.35608 0.77752 0.90666 0.75863 0.08034 0.07980 0.10240 1.17466 0.81381 0.78550 0.42166 0.87253 0.75043 0.82078 0.08116 0.11529 0.08778 1.17422 0.81434 0.72491 0.69429 0.87121 0.92174 0.92832 0.13071 0.20622 0.22064 1.17420 0.81428 0.72674 0.71316 0.93457 0.88099 0.92172 0.20448 0.17884 0.21254 1.17422 0.81425 0.72892 0.70601 0.93877 0.91137 0.87798 0.22277 0.21070 0.18484 0.51045 0.26593 0.51519 0.24091 0.51067 0.26594 0.50905 0.24942 0.50894 0.25862 0.51388 0.27743 0.50557 0.21100 0.50623 0.27725 0.50794 0.25788 0.50937 0.26852 0.50712 0.27156 0.50666 0.25423 0.49853 0.21990 0.50507 0.24346 0.51280 0.24601 0.50248 0.24874 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 29 O O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.231977 -0.255364 -0.220311 0.311712 -0.497795 -0.013159 -0.683998 -0.240012 0.159201 0.076391 -0.686584 -0.761528 -0.769832 0.223613 0.243901 0.223389 0.241536 0.232445 0.208693 0.283429 0.216528 0.234179 0.222111 0.221318 0.239106 0.281572 0.251468 0.241183 0.248784 0.00000 9.64413406e-01 -8.39612443e-01 -1.33457161e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4513 -2.1341 -3.3921 4.6978 -82.9859 -74.8549 -78.8987 3.9577 -0.5347 -3.6959 -4.0727 4.0582 0.0145 3.9577 -0.5347 -3.6959 64.2594 -13.1633 33.7815 -7.9319 -8.2351 7.1418 -7.4814 -9.2665 8.3865 -5.7456 -1872.4033 -1274.7692 -503.6885 132.3484 -75.4470 54.8893 -11.3069 -67.3888 -12.9892 -515.6373 -365.6159 -314.5367 2.8710 -33.6918 12.1512 0 -615.5157775 5.89E-9 2.803E-5 -3.0279783,3.0172003,0.010778,2.9424655,-0.3975232,-2.7478437 C01 [X(C10H16O3)] 0.9644134 -0.8396124 -1.3345716 @ -0.000072645 -0.000029326 -0.000017587 0.000089236 0.000011818 0.000071368 0.000045411 -0.000016147 -0.000013864 0.000058605 0.000015733 0.000028244 -0.000006873 -0.000005926 0.000020260 0.000027090 0.000022126 0.000030871 -0.000009501 0.000010987 -0.000021244 0.000035102 0.000029832 -0.000021441 -0.000134993 -0.000052060 -0.000094666 -0.000051256 0.000027027 -0.000003437 -0.000009109 -0.000008149 0.000001397 0.000012447 0.000005246 0.000017657 -0.000006056 0.000001609 0.000028737 -0.000001313 -0.000008652 -0.000005059 0.000003132 -0.000000165 0.000003186 0.000000663 -0.000000137 -0.000007933 0.000002581 -0.000003218 0.000000510 0.000001351 -0.000000496 -0.000001541 0.000004212 -0.000001324 0.000006863 -0.000011450 -0.000010747 -0.000000435 0.000006109 -0.000000109 -0.000008686 0.000000274 0.000000661 -0.000006205 -0.000002344 -0.000001189 0.000000074 0.000005823 0.000004877 -0.000003613 0.000005721 -0.000002529 0.000000795 0.000009298 -0.000003868 0.000003423 0.000000505 0.000005920 0.000000878 -0.000004394 0.000003305 -0.000006409 0.000002373 0.000004901 -0.000002143 168.10519999999997 AuxInfo=1/0/N:7,11,12,13,5,8,9,10,4,6,2,3,1/E:(3,4)(7,8)(11,12)/CRV:7.3,8.3,9.3,10.3,11.1,12.1/rA:29OO1O1C3CC3CCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1;s2s6;s3s6;s8;s9;s10;s5;s5;s7;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000231473 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:7,11,12,13,5,8,9,10,4,6,2,3,1/E:(3,4)(7,8)(11,12)/CRV:7.3,8.3,9.3,10.3,11.1,12.1/rA:29OO1O1C3CC3CCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1;s2s6;s3s6;s8;s9;s10;s5;s5;s7;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6109.inp" -scrdir="/scratch/" chk=000231473-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231473 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 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 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 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| 0.000173 0.000043 0.033626 0.009113 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.731089e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 831.5259508802 162 376 162 50 50 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 29 29 29 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 0 168.10519999999997 AuxInfo=1/0/N:7,11,12,13,5,8,9,10,4,6,2,3,1/E:(3,4)(7,8)(11,12)/CRV:7.3,8.3,9.3,10.3,11.1,12.1/rA:29OO1O1C3CC3CCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1;s2s6;s3s6;s8;s9;s10;s5;s5;s7;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.997614 0.000000 4.860114 4.057238 0.000000 1.372826 2.940629 3.595818 0.000000 2.346696 4.301744 4.094224 1.518777 0.000000 2.484419 2.420108 2.421607 1.403948 2.587266 0.000000 2.921995 4.621763 4.962335 2.524011 1.556117 3.565868 0.000000 1.490804 2.775460 5.463723 2.528920 3.776893 3.076747 4.377776 0.000000 3.088041 1.273276 2.933340 2.548957 3.914291 1.502476 4.586946 3.076663 0.000000 3.804265 3.698414 1.269160 2.513626 3.052652 1.501645 4.166221 4.493982 2.564516 0.000000 2.416607 4.222720 6.887504 3.686191 4.604135 4.486628 5.098549 1.525312 4.599551 5.830406 0.000000 4.515835 2.418929 2.890852 3.898044 5.190565 2.611800 5.979927 4.290833 1.523270 2.992500 5.758062 0.000000 4.340563 5.007916 2.413188 3.113273 3.196741 2.625605 4.580613 5.111420 3.888868 1.535410 6.208385 4.254817 0.000000 2.565893 5.061962 4.941077 2.161217 1.106351 3.350840 2.183957 3.919133 4.687809 3.792832 4.415219 5.939807 3.555479 0.000000 3.297959 4.761133 3.509334 2.162132 1.100619 2.706159 2.174953 4.633705 4.139426 2.586737 5.573626 5.202440 2.535215 1.792806 0.000000 3.905387 5.710419 5.605229 3.479519 2.191750 4.493478 1.104290 5.382228 5.613277 4.853122 5.968485 6.951997 5.035456 2.513805 2.500620 0.000000 2.630610 4.589268 5.738135 2.784355 2.202166 3.989586 1.102278 3.977080 4.808879 4.880998 4.469440 6.296351 5.349485 2.533063 3.095615 1.792798 0.000000 3.348052 4.253661 4.565637 2.786442 2.205648 3.466167 1.104091 4.680023 4.274808 4.017701 5.613532 5.604206 4.734593 3.107191 2.530804 1.790533 1.789411 0.000000 2.117413 2.849845 5.033373 2.665898 4.035455 2.812899 4.938916 1.108104 2.770259 4.073209 2.202483 3.702548 4.607570 4.175587 4.704630 5.926560 4.741756 5.210363 0.000000 2.104629 2.122539 5.568126 2.999266 4.314284 3.300780 4.654421 1.102273 2.846510 4.789590 2.208304 4.045079 5.677638 4.664926 5.138519 5.723002 4.210676 4.727174 1.792492 0.000000 3.386049 4.588659 7.526216 4.589350 5.636623 5.183770 6.148715 2.159225 5.041823 6.534897 1.105484 6.015967 6.961036 5.479487 6.566902 7.049129 5.511586 6.589761 2.560987 2.541900 0.000000 2.654041 4.577215 7.418739 4.024253 4.727300 4.998736 4.891324 2.175957 5.136231 6.382909 1.103398 6.426079 6.819071 4.539062 5.783882 5.702282 4.072207 5.422807 3.114566 2.562164 1.788272 0.000000 2.698950 4.957691 7.042905 3.814431 4.518398 4.709725 5.206961 2.187679 5.099026 5.885273 1.103599 6.212958 5.984007 4.086169 5.443085 5.954550 4.663821 5.886147 2.546237 3.125330 1.792415 1.791580 0.000000 4.771612 3.256461 2.920843 4.099566 5.345161 2.815645 6.370887 4.511468 2.193739 2.900158 5.886557 1.104553 3.839562 5.958047 5.275717 7.290343 6.737263 6.139830 3.702513 4.502662 6.119595 6.686830 6.172571 0.000000 5.010963 2.523047 3.960805 4.645320 6.032530 3.499617 6.714998 4.500404 2.144964 4.073911 5.890689 1.101553 5.318498 6.756268 6.163274 7.739552 6.896097 6.313612 3.947518 4.057949 5.965411 6.552098 6.473364 1.811950 0.000000 5.186970 3.020955 2.434047 4.372408 5.469661 3.014743 6.154854 5.185432 2.160619 2.995831 6.690230 1.104214 4.348381 6.331283 5.302696 7.053993 6.607548 5.628885 4.685386 4.903881 7.023699 7.282041 7.137196 1.772262 1.799020 0.000000 5.113024 5.803256 2.680959 3.822684 3.521385 3.435463 4.737893 6.046739 4.716331 2.178910 7.123727 5.063554 1.104000 3.896879 2.588869 4.982222 5.650601 4.845122 5.636684 6.583789 7.938826 7.645844 6.877374 4.720360 6.157089 4.959443 0.000000 3.807334 5.120010 3.345389 2.763126 2.706963 2.754197 4.226639 4.633901 4.140726 2.224812 5.531649 4.757895 1.100336 2.757354 2.281622 4.651918 4.879322 4.628220 4.197340 5.367347 6.337825 6.129064 5.167412 4.348363 5.750492 5.050230 1.809242 0.000000 5.041490 5.448193 2.733407 3.922775 4.220899 3.234307 5.643345 5.563185 4.238095 2.140820 6.642841 4.252243 1.107061 4.489896 3.633478 6.130458 6.355848 5.782860 4.865615 6.137464 7.270488 7.381129 6.382549 3.582313 5.272797 4.375675 1.773986 1.786007 0.000000 C10H16O3 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 0 168.10519999999997 AuxInfo=1/0/N:7,11,12,13,5,8,9,10,4,6,2,3,1/E:(3,4)(7,8)(11,12)/CRV:7.3,8.3,9.3,10.3,11.1,12.1/rA:29OO1O1C3CC3CCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1;s2s6;s3s6;s8;s9;s10;s5;s5;s7;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8750386 0.6176139 0.4521954 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= 6105 NPrTT= 30702 LenC2= 5781 LenP2D= 19403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.53D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -615.151318459976 -615.185734485403 -0.034416025427 -615.045522163242 0.140212322161 -615.031793084339 0.013729078903 -615.031861127480 -0.000068043141 -614.926066795685 0.105794331795 -615.322903981078 -0.396837185393 -615.461220487844 -0.138316506766 -615.483066280601 -0.021845792757 -615.514599641257 -0.031533360656 -615.515582153730 -0.000982512473 -615.515745231634 -0.000163077905 -615.515764741511 -0.000019509877 -615.515768409937 -0.000003668426 -615.515769262671 -0.000000852734 -615.515769308672 -0.000000046002 -615.515769312013 -0.000000003341 -615.515769312302 -0.000000000289 -615.515769312305 -0.000000000004 -615.515769312322 -0.000000000016 -615.515769312 20 6.125101336601e+02 -3.099948767074e+03 1.040396913221e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 939524096 MDV= 852258335 LenX= 852258335 LenY= 852231650 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340011. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.22D-15 1.11D-09 XBig12= 3.33D+02 1.24D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.22D-15 1.11D-09 XBig12= 1.76D+02 1.95D+00. 87 vectors produced by pass 2 Test12= 6.22D-15 1.11D-09 XBig12= 2.92D-01 4.34D-02. 87 vectors produced by pass 3 Test12= 6.22D-15 1.11D-09 XBig12= 8.90D-05 7.06D-04. 45 vectors produced by pass 4 Test12= 6.22D-15 1.11D-09 XBig12= 3.79D-09 4.44D-06. 3 vectors produced by pass 5 Test12= 6.22D-15 1.11D-09 XBig12= 2.04D-13 3.62D-08. 1 vectors produced by pass 6 Test12= 6.22D-15 1.11D-09 XBig12= 2.17D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 397 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.066 4.192 127.866 -2.927 5.243 94.816 296.774 19.616 211.541 -2.227 25.829 162.757 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1391.300S Wed Jan 3 11:29:43 2018 -18.81948 -18.74954 -18.74557 -10.00104 -9.99346 -9.98814 -9.96005 -9.91959 -9.91932 -9.90258 -9.90056 -9.89635 -9.88513 -0.99506 -0.94623 -0.93831 -0.75815 -0.70851 -0.69582 -0.67166 -0.65181 -0.60664 -0.57284 -0.53485 -0.51570 -0.48890 -0.44369 -0.43260 -0.42592 -0.41135 -0.40417 -0.39322 -0.38193 -0.37426 -0.36971 -0.36514 -0.35753 -0.35287 -0.34317 -0.33812 -0.33525 -0.32191 -0.31660 -0.31264 -0.30202 -0.29749 -0.27982 -0.21869 -0.20281 -0.19338 -0.09605 -0.07452 0.02048 0.04807 0.07895 0.08504 0.09509 0.09974 0.11538 0.11981 0.12708 0.13465 0.14133 0.14692 0.15427 0.15679 0.16214 0.16485 0.16768 0.17484 0.17804 0.18410 0.18650 0.19354 0.19545 0.20493 0.22484 0.22528 0.24502 0.25329 0.25855 0.26136 0.27104 0.27337 0.27733 0.29087 0.29335 0.30847 0.31210 0.33361 0.33878 0.35882 0.37748 0.38552 0.39271 0.39934 0.40382 0.41556 0.43407 0.44609 0.46280 0.46921 0.47468 0.49716 0.51449 0.52961 0.54178 0.56233 0.57125 0.60259 0.63579 0.66123 0.72500 0.77887 0.80801 0.81582 0.82373 0.85704 0.87133 0.88436 0.89289 0.91318 0.91890 0.93315 0.94337 0.97400 1.00995 1.03107 1.04105 1.05981 1.06712 1.07511 1.08548 1.09764 1.10220 1.11079 1.11640 1.12933 1.14235 1.17997 1.18805 1.26012 1.26411 1.28341 1.32203 1.36735 1.66574 1.67409 1.79573 22.33855 22.49061 22.53659 22.54842 22.58484 22.60522 22.62163 22.63228 22.64843 22.70872 41.52476 41.55459 41.56902 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 29 O O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.232063 -0.255410 -0.220248 0.311888 -0.497878 -0.013226 -0.683964 -0.240010 0.159366 0.076269 -0.686591 -0.761582 -0.769772 0.223618 0.243906 0.223383 0.241521 0.232430 0.208684 0.283434 0.216529 0.234180 0.222113 0.221329 0.239119 0.281568 0.251460 0.241172 0.248774 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.232063 -0.255410 -0.220248 0.311888 -0.030354 -0.013226 0.013369 0.252108 0.159366 0.076269 -0.013768 -0.019565 -0.028366 0.00000 9.85836484e-01 6.83142160e-01 1.40604338e+00 1.52065802e+02 4.19192194e+00 1.27866161e+02 -2.92718827e+00 5.24271895e+00 9.48158476e+01 -12.3366 -0.0007 0.0002 0.0005 2.2073 8.7119 38.1391 44.0275 57.1347 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 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|A|A|A 38.1324 44.0116 57.1032 79.8587 100.7322 121.9680 144.5269 157.0857 170.1373 197.6408 203.7712 223.4543 239.7455 249.4376 280.7899 328.2897 340.8894 371.5842 414.6265 483.7419 510.0521 568.7729 575.6017 617.2118 627.7661 709.9443 784.9281 819.2241 844.2234 889.9184 939.2767 971.9717 998.6027 1008.1976 1011.5678 1024.7702 1039.0669 1061.9935 1095.4711 1110.5031 1138.4542 1204.1924 1219.3050 1249.1264 1256.1028 1286.5260 1310.7161 1347.9742 1369.3618 1372.1383 1389.4186 1396.7974 1440.3489 1447.1579 1449.7330 1456.7370 1461.4109 1465.7103 1470.9195 1472.6519 1483.6789 1487.5437 1505.9162 1562.1584 1575.2485 2989.8013 2990.9322 2994.9038 2995.1534 2995.5322 3005.4687 3075.6193 3076.7210 3086.8243 3089.4785 3092.5079 3094.0802 3107.6413 3115.4096 3119.4768 3120.9828 2.9767 4.8285 2.6858 2.5969 2.0652 1.1583 1.7600 2.1876 1.8053 2.6971 1.8674 3.1770 1.5084 1.9577 3.3139 3.0015 3.1500 4.1064 4.0214 4.2179 4.0284 3.3715 3.7647 3.3322 3.4415 3.5587 1.6157 1.1029 1.9640 3.5814 2.8264 2.2169 1.8981 1.8848 1.7269 1.8455 2.4961 2.0917 1.6918 2.1691 1.5311 3.3582 3.3813 1.1853 1.9699 2.1205 1.4376 1.5061 1.2257 1.1943 1.2093 1.2598 1.1233 1.0777 1.0908 1.0855 1.0416 1.1001 1.0565 1.0711 1.0934 1.1099 3.4530 8.5401 6.8011 1.0375 1.0582 1.0366 1.0396 1.0348 1.0641 1.0953 1.1010 1.0964 1.0973 1.0979 1.1009 1.1021 1.1013 1.1015 1.1011 0.0026 0.0055 0.0052 0.0098 0.0123 0.0102 0.0217 0.0318 0.0308 0.0621 0.0457 0.0935 0.0511 0.0718 0.1539 0.1906 0.2157 0.3341 0.4073 0.5815 0.6175 0.6426 0.7349 0.7479 0.7991 1.0568 0.5865 0.4361 0.8247 1.6711 1.4692 1.2340 1.1152 1.1288 1.0411 1.1419 1.5878 1.3899 1.1962 1.5760 1.1692 2.8691 2.9619 1.0897 1.8312 2.0678 1.4551 1.6124 1.3541 1.3249 1.3755 1.4482 1.3730 1.3298 1.3507 1.3572 1.3106 1.3924 1.3468 1.3686 1.4182 1.4470 4.6137 12.2790 9.9433 5.4641 5.5774 5.4783 5.4948 5.4710 5.6630 6.1045 6.1407 6.1551 6.1707 6.1864 6.2096 6.2708 6.2977 6.3153 6.3192 0.2454 2.6910 0.6106 3.7193 1.2420 0.8701 2.2872 1.6032 3.8552 3.9186 1.1123 4.5364 0.5939 1.6683 3.6175 2.9843 2.0515 3.5096 0.7417 8.3178 2.1403 4.4499 20.5190 5.5385 24.9288 5.0117 4.7600 9.4096 4.9381 12.2933 25.7621 13.0819 9.2233 20.1319 4.2180 7.4585 27.7932 119.7442 26.3613 4.0991 10.4478 132.6512 34.3345 27.6114 99.3891 203.4193 49.3922 20.0433 69.2986 43.8284 22.4480 15.9895 57.0612 28.4651 37.1575 18.6481 13.0420 36.8384 13.1509 10.0463 32.6877 12.7149 218.2884 301.9709 87.9593 4.4572 14.8006 4.0890 27.4453 29.4207 18.7147 9.1215 2.8584 9.6520 7.9795 18.6072 28.0030 30.4089 37.6762 16.5268 6.2286 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.00 -0.02 -0.06 -0.01 -0.01 -0.01 -0.09 -0.03 -0.02 0.00 -0.01 -0.01 0.01 0.05 -0.02 0.00 0.00 0.18 0.10 0.16 0.00 0.00 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