Gaussian 09 GINC-KIMIK2065 CBGUSER 000193921 EM64L-G09RevD.01 21-Oct-2017 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 188.0965999999999 0 1 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,13.1,14.1/rA:28OOO1O1NNCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s8;s3s6s7;s4s5s8;s9;s10;s7;s8;s9;s10;s5;s6;s13;s13;s13;s14;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31719.inp" -scrdir="/scratch/" chk=000193921.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 000193921 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 1 1 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 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 2 2 0 0 0 0 0 0 0 0 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 (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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 13 13 13 14 14 14 9 27 10 28 11 12 7 12 19 8 11 20 9 11 15 10 12 16 13 17 14 18 21 22 23 24 25 26 1.4292 0.9995 1.4274 0.9814 1.2234 1.2176 1.4751 1.3885 1.0198 1.4717 1.3906 1.0182 1.5645 1.5356 1.1334 1.5653 1.5408 1.1275 1.5207 1.1135 1.5206 1.1199 1.1035 1.0935 1.0978 1.0956 1.1008 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 9 10 7 7 12 8 8 11 5 5 5 9 9 11 6 6 6 10 10 12 1 1 1 7 7 13 2 2 2 8 8 14 3 3 6 4 4 5 9 9 9 21 21 22 10 10 10 24 24 25 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 27 28 12 19 19 11 20 20 9 11 15 11 15 15 10 12 16 12 16 16 7 13 17 13 17 17 8 14 18 14 18 18 6 7 7 5 8 8 21 22 23 22 23 23 24 25 26 25 26 26 110.5521 111.5077 121.9122 117.7263 119.5133 122.4311 117.8047 119.7641 111.1336 110.2865 110.0602 109.6958 108.6073 106.952 112.3223 111.5715 108.8102 108.9748 108.3843 106.5663 107.4381 104.7433 109.2234 112.7617 110.2192 112.1578 110.1646 111.2348 102.2503 111.6696 109.407 111.7249 119.4557 123.2771 117.2511 120.8084 121.7796 117.3935 109.3772 112.7496 112.3308 107.5709 105.637 108.8269 112.9666 110.4046 112.0003 106.9204 107.5426 106.6734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 27 27 27 28 28 28 12 12 12 19 19 19 7 7 19 19 11 11 11 20 20 20 8 8 20 20 5 5 5 11 11 11 15 15 15 5 5 9 9 15 15 6 6 6 12 12 12 16 16 16 6 6 10 10 16 16 1 1 1 7 7 7 17 17 17 2 2 2 8 8 8 18 18 18 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 10 10 10 7 7 7 7 7 7 12 12 12 12 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 13 17 8 14 18 9 11 15 9 11 15 4 8 4 8 10 12 16 10 12 16 3 7 3 7 1 13 17 1 13 17 1 13 17 3 6 3 6 3 6 2 14 18 2 14 18 2 14 18 4 5 4 5 4 5 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 67.1128 -172.7545 -52.4372 -79.9505 44.4317 163.8207 161.2674 39.3898 -78.3792 -29.3346 -151.2122 91.0188 173.2204 -8.3167 4.0066 -177.5305 -89.8619 32.8415 150.1361 90.0256 -147.271 -29.9764 177.2342 -1.35 -2.6512 178.7647 174.2685 59.3663 -66.8195 -63.5107 -178.4128 55.4014 53.0593 -61.8429 171.9713 147.3322 -34.1424 24.6081 -156.8665 -92.9996 85.5257 48.597 -75.5344 160.2526 -75.5596 160.3089 36.096 168.846 44.7146 -79.4984 150.5291 -27.9179 -84.8721 96.6809 31.8867 -146.5602 43.2552 162.8913 -73.7042 159.7721 -80.5919 42.8127 -75.0894 44.5466 167.9512 -68.2068 51.4567 170.1723 55.3213 174.9848 -66.2997 178.2231 -62.1134 56.6021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 168 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= 6328 NPrTT= 32214 LenC2= 5942 LenP2D= 20240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.15D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00248 0.00347 0.00495 0.00548 0.00740 0.01129 0.01192 0.01268 0.01304 0.02118 0.02942 0.03481 0.04027 0.04164 0.04596 0.04763 0.05043 0.05275 0.05339 0.05413 0.05510 0.05731 0.05882 0.06141 0.06337 0.06679 0.07560 0.07759 0.15052 0.15479 0.15895 0.15933 0.15946 0.16000 0.16003 0.16045 0.16176 0.16431 0.16758 0.17373 0.17582 0.18800 0.19489 0.19754 0.20178 0.21882 0.23596 0.25183 0.25924 0.26781 0.27220 0.28061 0.30153 0.30278 0.30391 0.31023 0.31876 0.32281 0.32642 0.33301 0.33594 0.33955 0.34034 0.34328 0.34542 0.35870 0.39220 0.40758 0.43420 0.44466 0.44811 0.45165 0.48427 0.49555 0.51591 0.81686 0.95191 RFO step: Lambda=-1.21337835D-06. 1 2 3 0.00193466 0.00000472 0.00000000 0.00000322 0.00000180 0.00000180 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 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.75988 1.89557 2.78289 1.87441 2.41375 2.39305 2.78583 2.59927 1.93495 2.78204 2.59726 1.93731 2.96661 2.90854 2.09946 2.96576 2.90354 2.08814 2.89825 2.10281 2.90288 2.08419 2.08368 2.08912 2.08829 2.09452 2.08499 2.08851 1.85506 1.89866 2.20298 2.04212 2.01300 2.19050 2.07528 2.01385 1.94581 1.94342 1.93026 1.91346 1.85475 1.87267 1.95485 1.96245 1.90453 1.90589 1.88541 1.84604 1.89957 1.85483 1.93706 1.96911 1.88538 1.91844 1.90993 1.95066 1.82613 1.97198 1.86721 1.93053 2.11456 2.12082 2.04764 2.15527 2.09468 2.03323 1.88830 1.96745 1.93451 1.87589 1.88062 1.91396 1.94961 1.91597 1.94067 1.88191 1.88805 1.88549 0.96167 3.08696 -1.11094 -1.44037 0.75743 2.84717 2.67509 0.53198 -1.54850 -0.71758 -2.86068 1.34201 2.95873 -0.17882 0.06457 -3.07298 -1.64752 0.50642 2.54892 1.39913 -2.73012 -0.68762 3.01280 -0.14783 -0.03680 3.08576 2.98972 0.93553 -1.18872 -1.13330 3.09569 0.97144 0.88525 -1.16895 2.98999 2.76962 -0.35286 0.60806 -2.51443 -1.39907 1.76163 0.99652 -1.18901 2.96553 -1.18893 2.90872 0.78007 3.09446 0.90893 -1.21973 2.81305 -0.33244 -1.28910 1.84860 0.73599 -2.40949 0.88982 2.96177 -1.16854 2.97015 -1.24108 0.91179 -1.20758 0.86437 3.01724 -1.10903 0.97759 3.06300 1.05429 3.14091 -1.05686 -3.13622 -1.04959 1.03581 -0.00013 0.00021 -0.00006 0.00006 0.00007 0.00005 0.00002 0.00002 -0.00008 0.00020 0.00008 -0.00007 0.00011 0.00005 0.00011 0.00007 -0.00008 0.00013 -0.00006 0.00004 0.00001 0.00016 -0.00003 -0.00003 -0.00012 -0.00012 -0.00007 -0.00007 -0.00005 0.00021 0.00001 -0.00003 0.00002 -0.00011 0.00004 0.00006 0.00004 -0.00008 0.00002 0.00006 -0.00003 -0.00001 0.00007 -0.00004 0.00003 -0.00002 -0.00006 0.00002 0.00008 0.00000 -0.00008 -0.00009 0.00006 0.00002 0.00008 -0.00002 -0.00002 -0.00007 0.00002 0.00001 -0.00004 -0.00008 0.00012 -0.00003 -0.00007 0.00010 -0.00004 -0.00008 0.00011 0.00005 -0.00002 -0.00001 -0.00001 0.00002 -0.00005 0.00000 0.00002 0.00001 0.00011 0.00004 0.00003 0.00000 -0.00005 -0.00005 -0.00001 -0.00006 -0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00003 -0.00005 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 -0.00003 -0.00003 -0.00004 -0.00004 0.00005 0.00005 0.00004 0.00002 0.00002 0.00001 0.00002 0.00003 0.00002 0.00006 0.00005 0.00002 0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00003 0.00001 -0.00004 0.00006 0.00001 -0.00002 -0.00006 -0.00004 -0.00006 -0.00005 0.00000 -0.00002 -0.00001 0.00004 0.00002 0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00013 0.00015 -0.00003 0.00004 0.00004 0.00005 -0.00016 -0.00015 0.00004 -0.00006 -0.00016 0.00005 0.00014 0.00002 0.00000 0.00017 -0.00002 0.00001 -0.00001 0.00003 0.00004 0.00003 -0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00003 0.00042 -0.00016 0.00011 -0.00002 0.00006 -0.00007 0.00012 -0.00004 -0.00007 -0.00007 -0.00003 0.00005 0.00013 0.00001 0.00016 -0.00014 -0.00009 0.00016 -0.00014 0.00006 0.00011 0.00008 0.00003 -0.00009 0.00003 -0.00014 0.00012 -0.00001 0.00007 -0.00010 0.00003 -0.00009 -0.00004 0.00000 0.00004 -0.00008 0.00010 -0.00003 -0.00008 -0.00013 0.00006 0.00005 0.00011 0.00000 0.00001 0.00003 -0.00017 0.00003 0.00001 0.00010 0.00039 0.00038 0.00027 -0.00024 -0.00030 -0.00037 -0.00034 -0.00030 -0.00024 0.00034 0.00038 0.00044 -0.00040 0.00058 -0.00106 -0.00008 0.00042 0.00064 0.00056 0.00085 0.00107 0.00099 0.00005 -0.00038 -0.00038 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-0.00060 0.00061 0.00023 -0.00006 0.00005 -0.00003 0.00027 -0.00035 0.00005 -0.00003 0.00009 -0.00030 -0.00059 -0.00046 -0.00407 -0.00456 -0.00448 -0.00506 -0.00500 -0.00545 0.00033 0.00039 -0.00006 0.00355 0.00472 -0.00175 -0.00057 0.00500 0.00462 0.00517 0.00217 0.00179 0.00234 -0.00395 -0.00520 -0.00122 -0.00246 0.00053 0.00072 0.00054 0.00078 0.00097 0.00079 0.00046 0.00065 0.00048 0.00360 0.00485 0.00345 0.00470 0.00415 0.00540 -0.00039 -0.00038 0.00022 0.00016 0.00017 0.00077 0.00017 0.00019 0.00078 -0.00288 -0.00402 -0.00305 -0.00418 -0.00364 -0.00477 -0.00290 -0.00313 -0.00304 -0.00298 -0.00321 -0.00312 -0.00284 -0.00307 -0.00298 -0.00105 -0.00083 -0.00075 -0.00102 -0.00079 -0.00072 -0.00150 -0.00127 -0.00120 -0.00039 0.00036 -0.00035 0.00011 0.00016 0.00014 -0.00048 -0.00015 -0.00006 0.00006 -0.00003 0.00000 0.00089 0.00017 0.00011 0.00068 -0.00034 0.00021 -0.00009 0.00015 0.00018 0.00035 -0.00008 -0.00010 -0.00013 -0.00011 -0.00011 -0.00015 -0.00029 0.00090 0.00108 0.00000 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-0.00185 -0.00155 -0.00144 2.75949 1.89594 2.78254 1.87451 2.41391 2.39319 2.78535 2.59912 1.93489 2.78210 2.59722 1.93731 2.96750 2.90871 2.09957 2.96645 2.90319 2.08835 2.89816 2.10296 2.90306 2.08454 2.08360 2.08903 2.08815 2.09441 2.08487 2.08836 1.85477 1.89955 2.20406 2.04212 2.01314 2.18983 2.07565 2.01397 1.94586 1.94364 1.93049 1.91324 1.85438 1.87275 1.95521 1.96185 1.90511 1.90590 1.88468 1.84641 1.89977 1.85482 1.93699 1.96876 1.88554 1.91850 1.91034 1.95083 1.82657 1.97123 1.86731 1.93024 2.11433 2.12066 2.04801 2.15520 2.09499 2.03298 1.88799 1.96672 1.93518 1.87617 1.88067 1.91401 1.94959 1.91628 1.94015 1.88200 1.88803 1.88568 0.96176 3.08675 -1.11113 -1.44469 0.75257 2.84232 2.66969 0.52669 -1.55419 -0.71691 -2.85991 1.34239 2.96188 -0.17352 0.06176 -3.07363 -1.64210 0.51167 2.55465 1.40215 -2.72726 -0.68429 3.00889 -0.15341 -0.03840 3.08248 2.98972 0.93560 -1.18860 -1.13316 3.09591 0.97171 0.88518 -1.16894 2.99004 2.77295 -0.34785 0.61135 -2.50945 -1.39528 1.76711 0.99604 -1.18948 2.96581 -1.18891 2.90876 0.78086 3.09442 0.90890 -1.21899 2.81041 -0.33715 -1.29170 1.84393 0.73275 -2.41481 0.88642 2.95808 -1.17220 2.96680 -1.24473 0.90818 -1.21091 0.86074 3.01365 -1.11041 0.97651 3.06202 1.05302 3.13994 -1.05773 -3.13806 -1.05115 1.03437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000059 0.008415 0.001935 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.556501e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 13 13 13 14 14 14 9 27 10 28 11 12 7 12 19 8 11 20 9 11 15 10 12 16 13 17 14 18 21 22 23 24 25 26 1.4605 1.0031 1.4726 0.9919 1.2773 1.2663 1.4742 1.3755 1.0239 1.4722 1.3744 1.0252 1.5699 1.5391 1.111 1.5694 1.5365 1.105 1.5337 1.1128 1.5361 1.1029 1.1026 1.1055 1.1051 1.1084 1.1033 1.1052 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 9 10 7 7 12 8 8 11 5 5 5 9 9 11 6 6 6 10 10 12 1 1 1 7 7 13 2 2 2 8 8 14 3 3 6 4 4 5 9 9 9 21 21 22 10 10 10 24 24 25 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 27 28 12 19 19 11 20 20 9 11 15 11 15 15 10 12 16 12 16 16 7 13 17 13 17 17 8 14 18 14 18 18 6 7 7 5 8 8 21 22 23 22 23 23 24 25 26 25 26 26 106.2873 108.785 126.2216 117.0047 115.3363 125.5065 118.9046 115.3852 111.4869 111.35 110.5959 109.6333 106.2694 107.2961 112.0045 112.4402 109.1218 109.1992 108.0261 105.7702 108.8373 106.2737 110.9854 112.8219 108.0243 109.9188 109.4309 111.7649 104.6293 112.9859 106.983 110.6111 121.1555 121.514 117.3212 123.4879 120.016 116.4957 108.1914 112.7264 110.8393 107.4803 107.7513 109.6617 111.7043 109.7772 111.1923 107.8256 108.1775 108.0305 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 27 27 27 28 28 28 12 12 12 19 19 19 7 7 19 19 11 11 11 20 20 20 8 8 20 20 5 5 5 11 11 11 15 15 15 5 5 9 9 15 15 6 6 6 12 12 12 16 16 16 6 6 10 10 16 16 1 1 1 7 7 7 17 17 17 2 2 2 8 8 8 18 18 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 9 9 9 10 10 10 7 7 7 7 7 7 12 12 12 12 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 7 13 17 8 14 18 9 11 15 9 11 15 4 8 4 8 10 12 16 10 12 16 3 7 3 7 1 13 17 1 13 17 1 13 17 3 6 3 6 3 6 2 14 18 2 14 18 2 14 18 4 5 4 5 4 5 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 55.0997 176.8698 -63.6519 -82.5271 43.3974 163.1306 153.2712 30.4804 -88.7226 -41.1144 -163.9052 76.8918 169.5228 -10.2456 3.6997 -176.0687 -94.3959 29.0155 146.0421 80.1641 -156.4245 -39.3979 172.6207 -8.47 -2.1085 176.8008 171.2985 53.6016 -68.1087 -64.9332 177.3699 55.6595 50.7211 -66.9758 171.3138 158.6877 -20.2174 34.8392 -144.066 -80.1608 100.934 57.0965 -68.1251 169.9121 -68.1209 166.6575 44.6947 177.2993 52.0776 -69.8851 161.1758 -19.0473 -73.8602 105.9168 42.1693 -138.0538 50.9829 169.6969 -66.9527 170.1771 -71.1089 52.2415 -69.1891 49.5249 172.8753 -63.5428 56.0119 175.4968 60.4065 179.9612 -60.5539 -179.692 -60.1373 -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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.0965999999999 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,13.1,14.1/rA:28OOO1O1NNCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s8;s3s6s7;s4s5s8;s9;s10;s7;s8;s9;s10;s5;s6;s13;s13;s13;s14;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.815290 0.000000 2.696984 4.043205 0.000000 5.970095 3.961890 5.268049 0.000000 3.722738 3.354014 3.568187 2.267634 0.000000 4.292434 2.842765 2.259096 3.581467 2.795327 0.000000 2.414586 3.055960 2.432359 3.613356 1.475059 2.499456 0.000000 5.140103 2.455209 3.613537 2.415124 2.504156 1.471731 2.885757 0.000000 1.429167 4.509347 2.819898 4.762519 2.507484 3.786119 1.564485 4.371160 0.000000 5.664978 1.427363 4.409031 3.198508 3.371124 2.523147 3.545273 1.565335 5.108142 0.000000 2.914186 3.127477 1.223395 4.086763 2.470744 1.390566 1.535606 2.508929 2.534771 3.372470 0.000000 4.901518 3.080590 4.090542 1.217587 1.388487 2.491523 2.503803 1.540841 3.803469 2.528429 2.890561 0.000000 2.336966 5.168654 4.315225 5.116421 3.016750 5.030602 2.569301 5.296566 1.520749 5.855807 3.903980 4.396183 0.000000 6.735679 2.433493 5.069490 4.425887 4.786416 3.178512 4.815166 2.553507 6.352273 1.520616 4.260234 3.860457 7.242001 0.000000 2.606850 2.404899 2.962337 4.030566 2.146427 2.959455 1.133354 3.173289 2.205364 3.300333 2.158116 2.960666 2.832192 4.567217 0.000000 6.127361 3.402266 4.351960 2.570500 3.341681 2.123029 3.903779 1.127475 5.307309 2.198799 3.369092 2.153151 6.252574 2.674936 4.290224 0.000000 2.080945 5.248615 2.861768 4.910585 2.830033 3.918966 2.211708 4.613248 1.113501 5.624345 2.748066 4.029110 2.197701 6.805712 3.131877 5.387202 0.000000 6.256807 1.992452 5.325893 2.873279 3.535105 3.450847 4.032829 2.206671 5.557128 1.119891 4.202440 2.587985 6.053868 2.197067 3.731386 2.665806 6.114911 0.000000 3.988097 4.158608 4.357396 2.520347 1.019781 3.800792 2.148358 3.441519 2.639253 4.227889 3.365773 2.088760 2.647902 5.691087 2.729440 4.184386 2.916523 4.197679 0.000000 4.941513 3.505994 2.504636 4.347069 3.780006 1.018245 3.437094 2.144964 4.590505 3.060571 2.091967 3.369291 5.928002 3.245269 3.876922 2.371101 4.604494 4.069383 4.770379 0.000000 2.441977 6.089190 4.836673 6.201996 4.087896 5.902420 3.491994 6.310924 2.154971 6.865199 4.665551 5.473355 1.103482 8.207690 3.705008 7.268816 2.629861 7.108751 3.714303 6.736732 0.000000 3.303805 5.622356 4.926812 4.758621 2.939323 5.339703 3.019853 5.412626 2.189656 6.101325 4.377485 4.265413 1.093511 7.548878 3.460095 6.257794 2.486896 6.166581 2.249670 6.260742 1.772566 0.000000 2.729639 4.729940 4.702185 5.144578 3.172027 5.205986 2.725930 5.308517 2.187785 5.574999 4.173245 4.445345 1.097773 6.978587 2.545879 6.336664 3.114837 5.670785 2.847017 6.150556 1.753799 1.782036 0.000000 6.519401 2.804983 4.562284 5.020511 5.062400 2.899363 4.843820 2.800936 6.295668 2.193819 3.977461 4.282279 7.360847 1.095633 4.672621 2.921574 6.678898 3.127310 6.041093 2.677808 8.255227 7.759441 7.191781 0.000000 7.249840 2.643309 5.800513 5.195594 5.512176 4.113387 5.460262 3.511893 6.978503 2.165940 5.036330 4.673447 7.762348 1.100820 5.004260 3.730804 7.553331 2.553475 6.366243 4.213559 8.702765 8.131564 7.360785 1.764729 0.000000 7.577197 3.386544 5.783794 4.433098 5.254427 3.698793 5.517627 2.874027 7.062098 2.183238 4.941655 4.118467 7.944523 1.097317 5.408464 2.553325 7.408508 2.541043 6.116085 3.654299 8.951184 8.132564 7.738256 1.768974 1.763256 0.000000 0.999454 4.866861 1.983444 6.188244 4.037034 3.947874 2.659799 5.030268 2.011050 5.629538 2.585063 5.051084 3.235037 6.529058 2.961792 5.945366 2.321574 6.369204 4.483571 4.423109 3.371267 4.108846 3.667393 6.159599 7.092681 7.360926 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3.267754 1.277300 4.203520 2.488835 1.374408 1.539133 2.531148 2.541083 3.433585 0.000000 4.975629 3.018182 4.211232 1.266346 1.375474 2.501008 2.541966 1.536485 3.801533 2.531764 2.941393 0.000000 2.395938 5.584507 4.370910 5.092792 2.982308 4.981321 2.585422 5.303309 1.533690 6.144340 3.922565 4.352013 0.000000 6.990838 2.491189 5.002826 4.437547 4.832201 3.134935 4.958688 2.589530 6.476176 1.536137 4.229854 3.905363 7.471863 0.000000 2.591620 2.904725 2.890158 4.150410 2.135379 3.059238 1.110988 3.400489 2.162406 3.756671 2.149418 3.071160 2.843748 4.959934 0.000000 6.134000 3.422583 4.393993 2.589788 3.255478 2.110486 3.886854 1.104995 5.179997 2.181140 3.348006 2.122418 6.115532 2.753853 4.461576 0.000000 2.129605 5.465823 2.950015 4.919416 2.818133 3.747570 2.187178 4.469772 1.112760 5.668071 2.720637 3.950960 2.180205 6.741248 3.072581 5.087421 0.000000 6.702655 2.050732 5.435790 2.725067 3.686187 3.432166 4.337572 2.165784 5.873749 1.102906 4.302283 2.605168 6.479266 2.183786 4.307012 2.538289 6.237403 0.000000 4.040676 4.122751 4.492637 2.516570 1.023932 3.768942 2.143011 3.395896 2.697971 4.251240 3.412860 2.036111 2.601627 5.713501 2.629096 4.082218 3.033586 4.305034 0.000000 4.933575 3.538459 2.480629 4.474057 3.755225 1.025181 3.407182 2.162722 4.493867 3.001401 2.036686 3.417984 5.852313 3.108217 3.941836 2.423794 4.398753 3.981797 4.768745 0.000000 2.538679 6.597011 4.897204 6.136821 4.034054 5.839468 3.516013 6.298921 2.150328 7.184711 4.687192 5.399759 1.102636 8.465057 3.762797 7.081031 2.550938 7.562895 3.653363 6.635073 0.000000 3.381615 5.826766 4.972651 4.581017 2.803852 5.164014 2.963332 5.248178 2.210076 6.188737 4.326974 4.069720 1.105515 7.587128 3.399439 5.936518 2.494878 6.375960 2.135977 6.075964 1.780528 0.000000 2.712134 5.279412 4.727882 5.233740 3.212295 5.272107 2.785689 5.480329 2.186153 6.053515 4.229126 4.529868 1.105073 7.416460 2.604767 6.399348 3.102049 6.327944 2.799108 6.187400 1.783255 1.807057 0.000000 6.627340 2.808289 4.390687 5.079679 5.043331 2.855572 4.873556 2.868162 6.295798 2.201706 3.866843 4.322867 7.453036 1.108371 4.897591 3.103911 6.524175 3.114659 6.006404 2.554332 8.370192 7.692836 7.452762 0.000000 7.657442 2.718534 5.802858 5.121100 5.582740 4.114140 5.682351 3.539446 7.225006 2.173478 5.072211 4.691821 8.135813 1.103327 5.496224 3.773594 7.604356 2.521062 6.398810 4.120698 9.143162 8.287837 7.948965 1.787323 0.000000 7.713185 3.449805 5.621561 4.501541 5.280371 3.557840 5.597557 2.860153 7.077277 2.192855 4.825432 4.172440 8.077632 1.105191 5.762115 2.574522 7.200692 2.538385 6.138479 3.404084 9.074775 8.077725 8.121045 1.792823 1.787074 0.000000 1.003095 5.117089 1.886857 6.197438 3.968344 3.859685 2.560100 4.983863 1.990195 5.734341 2.504370 4.997693 3.262067 6.534506 2.762005 5.819430 2.387342 6.552896 4.460358 4.285800 3.481356 4.148735 3.597692 6.039684 7.230654 7.246584 0.000000 5.044626 0.991893 3.676778 4.558397 3.824766 2.791950 3.386680 2.840082 4.832168 2.023184 3.005922 3.624191 5.743196 2.558833 2.927730 3.772264 5.439222 2.868106 4.645624 3.221602 6.674503 6.139505 5.471222 2.472186 2.796450 3.614514 4.699360 0.000000 1.0843936 0.4794430 0.3892089 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= 167 167 167 167 167 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 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= 6328 NPrTT= 32214 LenC2= 5918 LenP2D= 20106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.19D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -722.404976066987 -722.242187844160 0.162788222827 -722.651107174271 -0.408919330110 -722.695688257341 -0.044581083071 -722.766743340313 -0.071055082972 -722.775556390297 -0.008813049983 -722.775947955727 -0.000391565430 -722.775980305234 -0.000032349507 -722.775988538105 -0.000008232872 -722.775837477291 0.000151060814 -722.775837700513 -0.000000223221 -722.775837795260 -0.000000094748 -722.775838018551 -0.000000223291 -722.775838057069 -0.000000038518 -722.775838057720 -0.000000000651 -722.775838057770 -0.000000000051 -722.775838057753 0.000000000018 -722.775838057740 0.000000000012 -722.775838058 18 7.200293891777e+02 -3.678341408796e+03 1.242248509791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.77576171e-01 -7.07761697e-01 2.80815045e-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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013972400 -0.021563225 -0.016251930 -0.014507952 0.002997693 -0.023102349 -0.044770695 -0.055780910 0.002364140 0.037952455 0.056133377 0.026221101 0.005442363 -0.020868282 -0.003474553 0.003438435 0.018126087 -0.005887022 -0.000343544 0.008408077 -0.006107487 0.003917403 0.003194543 0.010699303 0.007458429 -0.003388577 0.002039050 0.011815023 0.011180387 0.007629216 0.043748219 0.033767299 0.002631431 -0.037733127 -0.035672708 -0.016004369 -0.005706898 0.006157557 -0.001715023 0.012375014 0.000825837 -0.002771807 -0.008262478 0.000362607 0.012124441 -0.008820079 0.002759105 -0.010796305 0.003571263 0.005646492 0.001217507 0.000232061 -0.008747263 0.008538081 0.003485649 0.003668154 0.001066559 -0.004866109 -0.005652409 0.000892020 -0.000293050 -0.001658332 0.003482442 0.000473864 0.006994890 0.004587824 0.005004309 -0.000860563 -0.002955375 -0.005440229 -0.006362158 0.002112431 0.000467114 0.000881580 -0.002759333 0.002232089 0.001936285 0.004492658 0.004094463 0.005525701 0.000816617 -0.000991592 -0.008011246 0.000910730 0.056133377 0.015759587 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -722.791977265658 -722.792038250598 -0.000060984940 -722.792034324597 0.000003926001 -722.792039680323 -0.000005355726 -722.792126819378 -0.000087139055 -722.792126626198 0.000000193181 -722.792127063419 -0.000000437221 -722.792127187323 -0.000000123904 -722.792127206740 -0.000000019417 -722.792127206829 -0.000000000089 -722.792127206899 -0.000000000070 -722.792127206888 0.000000000011 -722.792127207 12 7.194956081478e+02 -3.654066053265e+03 1.230266948620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 -18.783307 -18.767640 -18.748515 -18.744978 -14.063814 -14.047357 -10.036086 -10.020890 -9.981326 -9.979012 -9.972502 -9.966415 -9.917867 -9.896735 -0.984312 -0.964768 -0.952208 -0.920459 -0.889162 -0.859627 -0.737653 -0.714841 -0.675650 -0.666617 -0.603623 -0.585767 -0.549789 -0.517584 -0.506463 -0.490342 -0.478184 -0.463919 -0.449634 -0.432710 -0.420270 -0.404382 -0.398520 -0.385490 -0.372506 -0.367194 -0.357425 -0.352374 -0.346640 -0.344350 -0.340490 -0.323371 -0.299114 -0.289325 -0.262454 -0.242632 -0.238304 -0.229153 -0.220880 -0.211646 -0.058445 -0.042709 0.013139 0.033484 0.049871 0.064250 0.076885 0.088579 0.095437 0.103500 0.106663 0.110586 0.123358 0.133314 0.138902 0.145550 0.151997 0.157903 0.162904 0.168303 0.181726 0.189536 0.190509 0.202696 0.206704 0.218470 0.228304 0.250768 0.256133 0.261684 0.271700 0.279394 0.295461 0.303768 0.316034 0.322380 0.334791 0.343384 0.353331 0.364886 0.375088 0.380495 0.397868 0.398610 0.420756 0.425690 0.433911 0.445618 0.461372 0.471588 0.487660 0.499604 0.518027 0.533087 0.592701 0.608463 0.631103 0.634369 0.662113 0.685878 0.696092 0.734889 0.741660 0.779195 0.788643 0.804419 0.812718 0.825195 0.843392 0.862838 0.875977 0.883860 0.900393 0.918861 0.931055 0.940357 0.967857 0.983265 1.002418 1.027757 1.045951 1.050438 1.065639 1.075026 1.091095 1.107230 1.130373 1.139812 1.157683 1.181749 1.222283 1.271660 1.317216 1.330430 1.407423 1.519801 1.604424 1.684430 1.687864 1.750483 22.363406 22.412915 22.513551 22.527431 22.587965 22.601740 22.613038 22.625586 31.437947 31.500512 41.464854 41.524555 41.535437 41.563664 29.118504 29.117607 29.117526 29.118082 22.044960 22.044916 15.957489 15.956628 15.960425 15.957025 15.957282 15.960730 15.956077 15.955857 2.337581 2.455171 2.526527 2.481213 2.188634 2.118493 1.752945 1.689655 1.572804 1.452993 1.616914 1.554792 1.620300 1.553300 1.474410 1.560612 1.329643 1.461769 1.412446 1.569176 1.252877 1.235325 1.481687 2.125279 1.599977 1.856131 1.589857 1.307528 1.348538 1.517831 1.444564 1.439290 2.065648 2.129825 2.163094 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57.390832 57.379123 57.378404 80.074773 80.071140 105.851575 105.850023 105.843176 105.842057 7.194956081478D+02 PT1788.900S 2017-10-21T21:07:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N N C C C C C C C C H H H H H H H H H H H H H H -0.456919 -0.421514 -0.256927 -0.220908 -0.392920 -0.376206 -0.149685 -0.199839 -0.084187 -0.059781 0.158009 0.131388 -0.740751 -0.751653 0.302755 0.240694 0.227502 0.260212 0.332719 0.326102 0.262216 0.195933 0.237914 0.213791 0.254743 0.236831 0.377157 0.353324 0.00000 -14.04736 -10.03609 -10.02089 -9.98133 -9.97901 -9.97250 -9.96642 -9.91787 -9.89674 -0.98431 -0.96477 -0.95221 -0.92046 -0.88916 -0.85963 -0.73765 -0.71484 -0.67565 -0.66662 -0.60362 -0.58577 -0.54979 -0.51758 -0.50646 -0.49034 -0.47818 -0.46392 -0.44963 -0.43271 -0.42027 -0.40438 -0.39852 -0.38549 -0.37251 -0.36719 -0.35743 -0.35237 -0.34664 -0.34435 -0.34049 -0.32337 -0.29911 -0.28932 -0.26245 -0.24263 -0.23830 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0.29491 0.50820 0.26073 0.50912 0.28420 0.50687 0.23500 0.50739 0.26326 0.46513 0.16267 0.48723 0.16410 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 H H H H H H H H H H H H H H -0.452979 -0.430884 -0.300071 -0.259837 -0.375333 -0.356953 -0.160726 -0.194112 -0.055704 -0.069011 0.163435 0.139576 -0.723467 -0.726952 0.291034 0.253762 0.215389 0.272794 0.338197 0.331737 0.260203 0.193809 0.231067 0.206687 0.258123 0.229353 0.372199 0.348665 0.00000 1.09622058e+00 -6.62956711e-01 5.13979583e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7863 -1.6851 1.3064 3.5085 -85.3140 -91.8188 -85.3368 -19.1657 -0.4681 -4.9982 2.1759 -4.3289 2.1531 -19.1657 -0.4681 -4.9982 73.7078 -14.1728 -81.2485 -3.8522 5.2287 -7.0358 7.2768 -16.0153 -47.7728 -9.1912 -2553.3459 -1013.4281 -436.1307 -19.8073 -142.0903 -10.2166 -67.8170 -86.1341 -52.5759 -577.6489 -506.3711 -241.1056 -31.4153 -51.0136 -8.0912 0 -722.7921272 7.602E-9 9.867E-5 1.6177204,-3.2184612,1.6007408,-14.2492495,-0.3479961,-3.7160571 C01 [X(C8H14N2O4)] 1.0962206 -0.6629567 0.5139796 @ -0.000063788 0.000261576 -0.000018851 0.000073885 -0.000025129 0.000178063 -0.000011828 -0.000068393 -0.000081036 0.000052710 0.000043648 -0.000034210 0.000120533 0.000120456 -0.000161363 -0.000058134 -0.000333469 0.000119995 -0.000129316 0.000083667 0.000057678 -0.000043549 0.000135061 -0.000083005 -0.000054966 -0.000024583 -0.000012769 -0.000104774 0.000046125 -0.000084943 0.000123251 0.000166053 -0.000050224 -0.000089459 -0.000210738 0.000171864 0.000052505 -0.000039950 -0.000208730 0.000034122 -0.000156442 0.000010272 -0.000008256 0.000003028 -0.000110573 0.000154144 0.000047965 0.000065800 -0.000071392 -0.000033995 0.000015303 0.000103558 0.000125479 -0.000019290 -0.000006862 -0.000089862 0.000049054 -0.000049593 0.000093194 0.000059006 0.000035685 -0.000035992 -0.000022889 0.000008547 -0.000055258 0.000012477 -0.000055287 0.000032538 0.000114817 0.000046819 0.000119175 0.000006754 -0.000045885 -0.000005399 0.000052889 -0.000044817 0.000025633 -0.000049433 0.000042854 -0.000178663 0.000151759 -0.000010703 -0.000045723 -0.000128415 188.0965999999999 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,13.1,14.1/rA:28OOO1O1NNCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s8;s3s6s7;s4s5s8;s9;s10;s7;s8;s9;s10;s5;s6;s13;s13;s13;s14;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000193921 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.0965999999999 0 1 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,13.1,14.1/rA:28OOO1O1NNCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s8;s3s6s7;s4s5s8;s9;s10;s7;s8;s9;s10;s5;s6;s13;s13;s13;s14;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5349.inp" -scrdir="/scratch/" chk=000193921-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 000193921 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 1 1 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 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 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000380 0.000110 0.030846 0.008951 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.565045e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 981.5113527948 168 392 168 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.0965999999999 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,13.1,14.1/rA:28OOO1O1NNCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s8;s3s6s7;s4s5s8;s9;s10;s7;s8;s9;s10;s5;s6;s13;s13;s13;s14;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.314014 0.000000 2.716668 4.192939 0.000000 6.087402 3.784708 5.468597 0.000000 3.768878 3.390445 3.658335 2.327595 0.000000 4.341244 2.923899 2.310192 3.652642 2.748760 0.000000 2.465360 3.326491 2.460822 3.697962 1.474199 2.489934 0.000000 5.255915 2.483840 3.685516 2.431272 2.477582 1.472194 2.946810 0.000000 1.460464 4.856358 2.864474 4.819259 2.516573 3.725216 1.569865 4.369455 0.000000 6.008408 1.472642 4.475176 3.116165 3.438251 2.522261 3.760592 1.569415 5.320459 0.000000 2.976654 3.267754 1.277300 4.203520 2.488836 1.374409 1.539133 2.531148 2.541083 3.433585 0.000000 4.975629 3.018182 4.211232 1.266346 1.375473 2.501008 2.541966 1.536485 3.801534 2.531764 2.941393 0.000000 2.395938 5.584507 4.370910 5.092792 2.982308 4.981321 2.585422 5.303308 1.533691 6.144340 3.922565 4.352013 0.000000 6.990838 2.491189 5.002826 4.437547 4.832200 3.134934 4.958688 2.589530 6.476176 1.536137 4.229854 3.905362 7.471863 0.000000 2.591620 2.904724 2.890158 4.150410 2.135380 3.059238 1.110988 3.400489 2.162407 3.756670 2.149418 3.071160 2.843748 4.959934 0.000000 6.134000 3.422583 4.393993 2.589789 3.255478 2.110486 3.886854 1.104996 5.179998 2.181140 3.348006 2.122419 6.115532 2.753852 4.461576 0.000000 2.129605 5.465823 2.950015 4.919416 2.818134 3.747571 2.187179 4.469772 1.112759 5.668070 2.720637 3.950960 2.180206 6.741247 3.072581 5.087421 0.000000 6.702655 2.050733 5.435790 2.725068 3.686187 3.432166 4.337572 2.165785 5.873750 1.102906 4.302283 2.605168 6.479266 2.183786 4.307012 2.538289 6.237404 0.000000 4.040677 4.122750 4.492637 2.516570 1.023931 3.768943 2.143011 3.395896 2.697972 4.251239 3.412860 2.036111 2.601627 5.713500 2.629096 4.082219 3.033586 4.305033 0.000000 4.933575 3.538459 2.480629 4.474058 3.755225 1.025181 3.407182 2.162722 4.493868 3.001402 2.036687 3.417984 5.852313 3.108216 3.941836 2.423794 4.398753 3.981798 4.768745 0.000000 2.538679 6.597011 4.897204 6.136822 4.034055 5.839469 3.516013 6.298921 2.150328 7.184711 4.687191 5.399760 1.102637 8.465057 3.762798 7.081032 2.550938 7.562896 3.653363 6.635073 0.000000 3.381614 5.826766 4.972651 4.581017 2.803853 5.164015 2.963332 5.248178 2.210076 6.188737 4.326974 4.069720 1.105515 7.587127 3.399440 5.936519 2.494877 6.375960 2.135977 6.075965 1.780529 0.000000 2.712134 5.279412 4.727881 5.233740 3.212295 5.272108 2.785689 5.480329 2.186153 6.053514 4.229126 4.529868 1.105072 7.416460 2.604768 6.399349 3.102050 6.327944 2.799108 6.187401 1.783255 1.807057 0.000000 6.627340 2.808289 4.390687 5.079680 5.043331 2.855572 4.873556 2.868162 6.295798 2.201707 3.866844 4.322867 7.453036 1.108372 4.897591 3.103911 6.524175 3.114659 6.006404 2.554332 8.370192 7.692836 7.452762 0.000000 7.657443 2.718535 5.802858 5.121101 5.582740 4.114140 5.682351 3.539447 7.225007 2.173478 5.072212 4.691821 8.135813 1.103327 5.496225 3.773594 7.604357 2.521062 6.398810 4.120698 9.143163 8.287838 7.948966 1.787323 0.000000 7.713185 3.449806 5.621561 4.501542 5.280372 3.557840 5.597557 2.860153 7.077277 2.192856 4.825433 4.172440 8.077632 1.105191 5.762115 2.574522 7.200692 2.538385 6.138479 3.404084 9.074775 8.077726 8.121045 1.792824 1.787073 0.000000 1.003095 5.117089 1.886857 6.197438 3.968345 3.859685 2.560101 4.983863 1.990195 5.734341 2.504369 4.997694 3.262067 6.534506 2.762006 5.819430 2.387343 6.552897 4.460358 4.285800 3.481356 4.148735 3.597692 6.039684 7.230655 7.246585 0.000000 5.044626 0.991893 3.676777 4.558398 3.824766 2.791950 3.386680 2.840082 4.832168 2.023184 3.005922 3.624191 5.743196 2.558834 2.927729 3.772264 5.439222 2.868106 4.645624 3.221602 6.674503 6.139505 5.471222 2.472186 2.796451 3.614515 4.699360 0.000000 C8H14N2O4 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 0 188.0965999999999 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,13.1,14.1/rA:28OOO1O1NNCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s7;s2s8;s3s6s7;s4s5s8;s9;s10;s7;s8;s9;s10;s5;s6;s13;s13;s13;s14;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0843935 0.4794431 0.3892089 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= 6328 NPrTT= 32214 LenC2= 5918 LenP2D= 20106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.19D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -722.420945586562 -722.149415649027 0.271529937535 -722.646308492421 -0.496892843394 -722.721897368983 -0.075588876562 -722.784282439913 -0.062385070930 -722.791659433443 -0.007376993531 -722.791950374677 -0.000290941234 -722.791983780017 -0.000033405339 -722.791990509669 -0.000006729652 -722.792193027022 -0.000202517353 -722.792192379003 0.000000648019 -722.792193422583 -0.000001043580 -722.792193545287 -0.000000122704 -722.792193568778 -0.000000023491 -722.792193571201 -0.000000002422 -722.792193571342 -0.000000000141 -722.792193571391 -0.000000000049 -722.792193571 17 7.194953041069e+02 -3.654065652210e+03 1.230266801737e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191930. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.08D-15 1.15D-09 XBig12= 1.69D+02 4.55D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.08D-15 1.15D-09 XBig12= 5.94D+01 1.45D+00. 84 vectors produced by pass 2 Test12= 7.08D-15 1.15D-09 XBig12= 1.46D-01 3.42D-02. 84 vectors produced by pass 3 Test12= 7.08D-15 1.15D-09 XBig12= 7.20D-05 8.31D-04. 55 vectors produced by pass 4 Test12= 7.08D-15 1.15D-09 XBig12= 5.51D-09 5.80D-06. 4 vectors produced by pass 5 Test12= 7.08D-15 1.15D-09 XBig12= 4.08D-13 8.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 395 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.449 -6.934 112.912 8.597 0.359 81.357 217.904 -44.088 209.197 22.442 -3.020 138.230 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1265S 2017-10-21T21:12:47.000+02:00 -18.78331 -18.76766 -18.74851 -18.74498 -14.06382 -14.04737 -10.03609 -10.02088 -9.98134 -9.97901 -9.97250 -9.96641 -9.91787 -9.89673 -0.98432 -0.96477 -0.95221 -0.92046 -0.88916 -0.85963 -0.73765 -0.71484 -0.67565 -0.66662 -0.60362 -0.58577 -0.54978 -0.51759 -0.50647 -0.49034 -0.47818 -0.46392 -0.44963 -0.43271 -0.42028 -0.40439 -0.39852 -0.38549 -0.37251 -0.36719 -0.35742 -0.35237 -0.34664 -0.34435 -0.34049 -0.32337 -0.29911 -0.28933 -0.26246 -0.24263 -0.23831 -0.22916 -0.22088 -0.21165 -0.05845 -0.04271 0.01314 0.03348 0.04987 0.06425 0.07688 0.08858 0.09544 0.10350 0.10666 0.11059 0.12336 0.13332 0.13890 0.14556 0.15200 0.15790 0.16290 0.16830 0.18173 0.18954 0.19051 0.20270 0.20671 0.21848 0.22830 0.25079 0.25613 0.26169 0.27166 0.27939 0.29550 0.30377 0.31602 0.32235 0.33478 0.34339 0.35336 0.36486 0.37506 0.38053 0.39790 0.39861 0.42074 0.42567 0.43392 0.44563 0.46135 0.47156 0.48768 0.49956 0.51803 0.53305 0.59267 0.60846 0.63110 0.63437 0.66212 0.68586 0.69610 0.73488 0.74164 0.77918 0.78869 0.80442 0.81271 0.82519 0.84337 0.86284 0.87598 0.88382 0.90038 0.91888 0.93105 0.94037 0.96786 0.98326 1.00240 1.02777 1.04594 1.05043 1.06563 1.07502 1.09110 1.10723 1.13037 1.13980 1.15769 1.18175 1.22227 1.27166 1.31721 1.33044 1.40746 1.51981 1.60444 1.68444 1.68787 1.75051 22.36341 22.41291 22.51355 22.52743 22.58797 22.60174 22.61303 22.62559 31.43794 31.50050 41.46485 41.52455 41.53542 41.56367 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 H H H H H H H H H H H H H H -0.452974 -0.430810 -0.300110 -0.259866 -0.375374 -0.357091 -0.160877 -0.193762 -0.055611 -0.069355 0.163658 0.139542 -0.723519 -0.726951 0.291054 0.253679 0.215354 0.272847 0.338246 0.331720 0.260208 0.193816 0.231076 0.206708 0.258144 0.229365 0.372216 0.348665 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 O O O O N N C C C C C C C C -0.080758 -0.082145 -0.300110 -0.259866 -0.037127 -0.025371 0.130177 0.059918 0.159743 0.203492 0.163658 0.139542 -0.038419 -0.032734 0.00000 -1.17775203e+00 -5.27271701e-01 -4.90849091e-01 1.39448916e+02 -6.93374962e+00 1.12912220e+02 8.59650864e+00 3.59479044e-01 8.13571166e+01 -0.0004 0.0001 0.0008 7.6431 8.9462 17.6119 37.1597 68.6507 74.0609 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 37.0101 68.6414 74.0293 85.9307 124.3548 148.5812 183.4441 222.0998 233.2668 267.5614 277.7296 308.9318 324.9598 339.4771 363.6046 410.3693 414.9248 446.7880 466.2073 488.1403 519.8315 598.6876 622.8553 655.3062 685.5993 701.9770 720.2218 794.8275 814.1066 829.7437 861.9568 884.1280 920.7590 964.0659 1001.9259 1045.2128 1068.7689 1075.6690 1089.4583 1094.1694 1110.5869 1145.9803 1233.2688 1236.4099 1259.5882 1272.6558 1283.6631 1288.6417 1313.0260 1324.5547 1359.6125 1371.8123 1382.6877 1391.2546 1392.0264 1408.2822 1419.4877 1433.7959 1463.8471 1467.3651 1477.3408 1484.3344 1609.5308 1639.1724 2944.6393 2970.1640 2972.3748 2986.8676 3041.9526 3054.9849 3077.3794 3081.9479 3095.4061 3102.2735 3354.9213 3505.8746 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