Gaussian 09 GINC-KIMIK2032 CBGUSER 000030152 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 110.09230000000001 1 1 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.4/rA:27N4CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1649.inp" -scrdir="/scratch/" chk=000030152.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000030152 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 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 1 1 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 2 3 8 9 4 10 11 5 12 13 6 14 15 7 16 17 7 18 19 20 21 22 23 24 25 26 27 1.5347 1.5347 1.536 1.5361 1.5251 1.0967 1.0966 1.5252 1.0967 1.0966 1.5277 1.0947 1.0977 1.5276 1.0947 1.0977 1.5231 1.0972 1.0973 1.0972 1.0973 1.0942 1.0943 1.093 1.093 1.0941 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 2 2 2 3 3 8 1 1 1 4 4 10 1 1 1 5 5 12 2 2 2 6 6 14 3 3 3 7 7 16 4 4 4 7 7 18 5 5 5 6 6 20 1 1 1 22 22 23 1 1 1 25 25 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 8 9 8 9 9 4 10 11 10 11 11 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 7 18 19 18 19 19 6 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 115.0618 109.2687 107.9265 107.9259 109.2692 107.1143 113.8977 106.5291 107.7413 110.2024 110.984 107.1705 113.8935 106.5381 107.7398 110.2012 110.9823 107.1707 112.501 112.6633 107.3475 110.8997 106.832 106.1492 112.5024 112.6573 107.3392 110.9187 106.8305 106.1431 115.0893 108.5391 109.4906 108.089 109.2473 105.987 115.0909 108.5459 109.4981 108.0837 109.2461 105.9763 108.617 108.2945 108.758 110.303 110.4435 110.3635 108.7485 108.6175 108.2907 110.4409 110.3704 110.3111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 D78 D79 D80 D81 3 3 3 8 8 8 9 9 9 2 2 2 8 8 8 9 9 9 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 8 8 8 1 1 1 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 4 10 11 4 10 11 4 10 11 5 12 13 5 12 13 5 12 13 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 7 18 19 7 18 19 7 18 19 6 20 21 6 20 21 6 20 21 5 20 21 5 20 21 5 20 21 -40.2236 -161.9252 83.3498 81.3377 -40.3638 -155.0889 -162.5113 75.7872 -38.9379 -40.1613 -161.8651 83.406 -162.4478 75.8483 -38.8806 81.4012 -40.3026 -155.0315 59.1003 178.9026 -61.1413 -175.1169 -55.3146 64.6415 -57.567 62.2352 -177.8086 64.6526 -175.1142 -55.3041 -61.131 59.1023 178.9123 -177.7978 -57.5646 62.2455 90.3375 -35.9192 -152.4199 -150.0174 83.7259 -32.7749 -31.4594 -157.7161 85.7831 90.3295 -35.9492 -152.4342 -150.0175 83.7038 -32.7812 -31.4612 -157.7399 85.7751 -72.0605 166.6997 51.4321 55.1407 -66.0991 178.6333 170.3911 49.1513 -66.1162 -72.0969 166.6639 51.4013 55.1127 -66.1265 178.6109 170.3649 49.1257 -66.1369 52.2894 173.7795 -71.3424 173.7736 -64.7362 50.1418 -71.3322 50.158 165.036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 4095 NPrTT= 19944 LenC2= 4044 LenP2D= 14571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.99D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00264 0.00319 0.00587 0.00725 0.00826 0.01878 0.02145 0.03304 0.03470 0.03916 0.04144 0.04289 0.04563 0.04737 0.04782 0.04848 0.05131 0.05479 0.05542 0.05764 0.05768 0.05777 0.05782 0.06497 0.06996 0.07653 0.07976 0.08428 0.08679 0.08792 0.08807 0.08842 0.09174 0.12393 0.12482 0.12573 0.13520 0.15050 0.15339 0.16000 0.16000 0.16000 0.16002 0.16019 0.16649 0.16823 0.21943 0.23237 0.28008 0.28356 0.28720 0.28871 0.29189 0.29769 0.30498 0.31806 0.33731 0.33941 0.33976 0.33981 0.33992 0.34015 0.34038 0.34049 0.34061 0.34155 0.34233 0.34278 0.34315 0.34338 0.34350 0.34444 0.34466 0.34534 RFO step: Lambda=-2.04033690D-06. 1 2 3 0.00205185 0.00000493 0.00000000 0.00000477 0.00000010 0.00000010 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 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 A51 A52 A53 A54 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 D75 D76 D77 D78 D79 D80 D81 2.93864 2.93865 2.88867 2.88868 2.91325 2.08680 2.08563 2.91325 2.08680 2.08563 2.92707 2.09469 2.09073 2.92707 2.09470 2.09073 2.91838 2.08908 2.09531 2.08908 2.09531 2.08039 2.08053 2.07884 2.07884 2.08039 2.08053 1.97949 1.90722 1.88543 1.88543 1.90721 1.89776 2.02522 1.82590 1.85620 1.94913 1.91644 1.88315 2.02523 1.82589 1.85620 1.94912 1.91644 1.88315 1.98558 1.94810 1.85336 1.93891 1.89183 1.83687 1.98559 1.94810 1.85334 1.93893 1.89182 1.83687 2.01136 1.89578 1.89003 1.89560 1.91375 1.85061 2.01139 1.89577 1.89002 1.89561 1.91374 1.85061 1.90602 1.90443 1.90448 1.91642 1.91715 1.91519 1.90448 1.90602 1.90443 1.91716 1.91519 1.91642 -0.69217 -2.84801 1.44468 1.41233 -0.74351 -2.73400 -2.80893 1.31841 -0.67208 -0.69212 -2.84796 1.44473 -2.80890 1.31845 -0.67204 1.41237 -0.74346 -2.73396 1.17859 -3.00970 -0.91722 -2.94356 -0.84866 1.24381 -0.87560 1.21929 -2.97142 1.24373 -2.94364 -0.84874 -0.91730 1.17852 -3.00977 -2.97148 -0.87566 1.21923 1.55615 -0.65495 -2.64774 -2.63679 1.43529 -0.55749 -0.54862 -2.75972 1.53067 1.55610 -0.65504 -2.64781 -2.63685 1.43520 -0.55758 -0.54867 -2.75981 1.53060 -1.23145 2.92098 0.91860 0.98446 -1.14631 3.13450 2.99451 0.86374 -1.13863 -1.23143 2.92097 0.91861 0.98450 -1.14628 3.13454 2.99454 0.86376 -1.13860 0.89492 3.02579 -1.24248 3.02578 -1.12654 0.88838 -1.24248 0.88839 2.90330 0.00043 0.00043 -0.00016 -0.00016 -0.00035 0.00000 -0.00009 -0.00035 0.00000 -0.00009 -0.00004 -0.00009 0.00000 -0.00003 -0.00009 0.00000 0.00008 -0.00002 -0.00007 -0.00002 -0.00007 0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00003 -0.00007 0.00008 0.00000 -0.00002 0.00003 -0.00001 -0.00007 0.00008 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00006 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00006 0.00000 0.00003 0.00001 0.00004 0.00002 -0.00003 -0.00003 0.00001 -0.00002 0.00004 0.00002 -0.00003 -0.00003 0.00001 -0.00002 0.00008 0.00009 0.00006 -0.00011 -0.00006 -0.00006 0.00006 0.00008 0.00010 -0.00006 -0.00006 -0.00011 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00003 -0.00004 -0.00005 -0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00004 -0.00005 -0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00006 -0.00006 -0.00003 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00006 -0.00006 -0.00003 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00005 -0.00002 -0.00005 -0.00002 0.00001 -0.00002 -0.00005 -0.00002 -0.00006 -0.00012 -0.00012 0.00017 0.00017 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00007 -0.00001 -0.00001 0.00007 -0.00001 0.00000 0.00008 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00007 0.00003 0.00000 0.00000 0.00003 -0.00013 -0.00003 0.00012 0.00009 -0.00004 -0.00007 -0.00007 -0.00003 0.00012 0.00009 -0.00004 -0.00007 -0.00007 -0.00003 -0.00004 0.00004 -0.00001 0.00001 0.00004 -0.00003 -0.00004 0.00004 -0.00001 0.00001 0.00004 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00004 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00004 -0.00004 -0.00006 -0.00002 0.00007 0.00003 0.00003 -0.00002 -0.00004 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-0.00499 -0.00489 -0.00534 -0.00502 -0.00482 -0.00526 -0.00495 -0.00492 -0.00479 -0.00523 -0.00489 -0.00476 -0.00521 -0.00486 -0.00473 -0.00517 -0.00069 -0.00106 -0.00069 -0.00063 -0.00099 -0.00063 -0.00034 -0.00071 -0.00034 -0.00067 -0.00101 -0.00066 -0.00059 -0.00094 -0.00058 -0.00032 -0.00066 -0.00031 -0.00057 -0.00068 -0.00032 -0.00043 -0.00054 -0.00018 -0.00020 -0.00031 0.00005 -0.00056 -0.00066 -0.00031 -0.00043 -0.00053 -0.00018 -0.00020 -0.00030 0.00006 0.00045 0.00045 0.00009 0.00045 0.00044 0.00009 0.00009 0.00008 -0.00027 2.94061 2.94062 2.88765 2.88765 2.91204 2.08680 2.08544 2.91204 2.08680 2.08544 2.92688 2.09453 2.09078 2.92688 2.09453 2.09079 2.91836 2.08901 2.09514 2.08901 2.09514 2.08044 2.08058 2.07879 2.07879 2.08044 2.08058 1.97969 1.90709 1.88512 1.88512 1.90709 1.89847 2.02509 1.82600 1.85596 1.94917 1.91651 1.88331 2.02509 1.82599 1.85596 1.94917 1.91651 1.88331 1.98583 1.94791 1.85285 1.93914 1.89199 1.83689 1.98584 1.94791 1.85284 1.93915 1.89198 1.83688 2.01148 1.89567 1.89023 1.89569 1.91377 1.85026 2.01149 1.89566 1.89023 1.89569 1.91376 1.85027 1.90658 1.90517 1.90498 1.91541 1.91674 1.91484 1.90498 1.90658 1.90517 1.91674 1.91484 1.91542 -0.69176 -2.84765 1.44492 1.41239 -0.74350 -2.73412 -2.80827 1.31902 -0.67160 -0.69176 -2.84765 1.44492 -2.80828 1.31901 -0.67160 1.41238 -0.74351 -2.73412 1.17373 -3.01500 -0.92222 -2.94845 -0.85400 1.23879 -0.88042 1.21403 -2.97637 1.23881 -2.94843 -0.85398 -0.92219 1.17376 -3.01498 -2.97634 -0.88039 1.21406 1.55546 -0.65601 -2.64843 -2.63741 1.43430 -0.55812 -0.54896 -2.76043 1.53033 1.55544 -0.65605 -2.64847 -2.63744 1.43426 -0.55816 -0.54899 -2.76048 1.53029 -1.23202 2.92030 0.91828 0.98402 -1.14684 3.13433 2.99430 0.86344 -1.13858 -1.23200 2.92031 0.91830 0.98406 -1.14681 3.13436 2.99434 0.86347 -1.13855 0.89538 3.02623 -1.24238 3.02623 -1.12610 0.88847 -1.24239 0.88847 2.90304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000426 0.000074 0.008593 0.002052 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.031785e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 2 3 8 9 4 10 11 5 12 13 6 14 15 7 16 17 7 18 19 20 21 22 23 24 25 26 27 1.5551 1.5551 1.5286 1.5286 1.5416 1.1043 1.1037 1.5416 1.1043 1.1037 1.5489 1.1085 1.1064 1.5489 1.1085 1.1064 1.5443 1.1055 1.1088 1.1055 1.1088 1.1009 1.101 1.1001 1.1001 1.1009 1.101 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 = 0.0001|-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 = 0.0|-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 A50 A51 A52 A53 A54 2 2 2 3 3 8 1 1 1 4 4 10 1 1 1 5 5 12 2 2 2 6 6 14 3 3 3 7 7 16 4 4 4 7 7 18 5 5 5 6 6 20 1 1 1 22 22 23 1 1 1 25 25 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 8 9 8 9 9 4 10 11 10 11 11 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 7 18 19 18 19 19 6 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 113.4163 109.2758 108.0273 108.0272 109.2749 108.7335 116.0367 104.6166 106.3525 111.6767 109.8038 107.8963 116.037 104.616 106.3523 111.6764 109.804 107.8968 113.7651 111.6179 106.1896 111.0913 108.394 105.2451 113.766 111.6179 106.1885 111.0924 108.3934 105.2449 115.2427 108.6201 108.2905 108.6101 109.65 106.0323 115.244 108.6197 108.2903 108.6103 109.6493 106.032 109.207 109.116 109.1187 109.8028 109.8447 109.7322 109.1185 109.207 109.1156 109.845 109.7324 109.8029 -DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 D75 D76 D77 D78 D79 D80 3 3 3 8 8 8 9 9 9 2 2 2 8 8 8 9 9 9 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 8 8 8 1 1 1 10 10 10 11 11 11 1 1 1 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 4 10 11 4 10 11 4 10 11 5 12 13 5 12 13 5 12 13 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 7 18 19 7 18 19 7 18 19 6 20 21 6 20 21 6 20 21 5 20 21 5 20 21 5 20 -39.6583 -163.1792 82.7742 80.9207 -42.6001 -156.6468 -160.9397 75.5394 -38.5072 -39.6556 -163.1759 82.7772 -160.938 75.5417 -38.5053 80.923 -42.5973 -156.6442 67.5284 -172.4429 -52.553 -168.6535 -48.6247 71.2651 -50.1683 69.8604 -170.2497 71.2603 -168.6581 -48.6294 -52.5574 67.5242 -172.4471 -170.2535 -50.1718 69.8568 89.161 -37.526 -151.7044 -151.0767 82.2363 -31.9421 -31.4336 -158.1206 87.7011 89.1582 -37.5308 -151.7082 -151.0803 82.2307 -31.9467 -31.4365 -158.1256 87.697 -70.5567 167.3596 52.6318 56.4052 -65.6785 179.5938 171.5725 49.4888 -65.2389 -70.556 167.3595 52.6323 56.4074 -65.6771 179.5958 171.5746 49.4901 -65.2371 51.2754 173.3649 -71.1888 173.3645 -64.5459 50.9003 -71.1887 50.9008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 110.09230000000001 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.4/rA:27N4CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.534700 0.000000 1.534717 2.589610 0.000000 2.564702 1.525125 2.961684 0.000000 2.564747 2.961195 1.525235 3.071071 0.000000 3.383109 2.538388 3.208616 1.527749 2.574186 0.000000 3.382949 3.208298 2.538336 2.574329 1.527552 1.523089 0.000000 1.536009 2.504086 2.483101 3.241939 3.854705 4.409087 4.493616 0.000000 1.536106 2.483176 2.504187 3.854898 3.242712 4.494461 4.409710 2.471361 0.000000 2.125053 1.096732 3.471520 2.164275 4.035199 3.429437 4.266674 2.534585 2.804850 0.000000 2.140879 1.096559 3.005377 2.173992 2.917880 2.614857 3.263329 3.403553 2.517058 1.765032 0.000000 2.125153 3.471424 1.096685 4.035631 2.164321 4.266871 3.429305 2.805458 2.534392 4.239838 3.798057 0.000000 2.140929 3.005869 1.096634 2.918926 2.174123 3.263931 2.614882 2.516622 3.403522 3.798795 3.667515 1.765055 0.000000 2.700249 2.193374 2.876930 1.094672 3.326010 2.173824 2.812569 2.937136 4.189012 2.694666 3.075119 3.903816 2.443563 0.000000 3.434225 2.128183 4.037144 1.097659 4.111684 2.123687 3.474412 3.919754 4.606104 2.306887 2.651165 5.094614 3.963489 1.752590 0.000000 2.700338 2.876259 2.193403 3.325819 1.094679 2.812521 2.173895 4.188971 2.938161 3.903032 2.442298 2.694495 3.075258 3.869404 4.244076 0.000000 3.434276 4.036688 2.128193 4.111801 1.097691 3.474268 2.123519 4.606067 3.920443 5.094216 3.962374 2.306852 2.651136 4.244464 5.158408 1.752552 0.000000 4.356003 3.460243 4.113636 2.145644 3.489707 1.097198 2.135742 5.201394 5.555035 4.211672 3.614521 5.173626 3.948776 2.530951 2.360484 3.827789 4.251935 0.000000 3.753772 2.715906 3.769239 2.157942 2.912645 1.097288 2.150743 4.963899 4.559016 3.543974 2.350773 4.755620 4.081436 3.073958 2.487054 2.731017 3.802499 1.752445 0.000000 4.356095 4.113502 3.460256 3.489872 2.145593 2.135706 1.097242 5.554396 5.202483 5.173563 3.948429 4.211547 3.614441 3.827777 4.252072 2.531360 2.360262 2.471098 2.393529 0.000000 3.753349 3.768900 2.715734 2.912844 2.157903 2.150765 1.097338 4.557731 4.964129 4.755475 4.080852 3.543851 2.350527 2.731083 3.802800 3.074094 2.487152 2.393499 3.044188 1.752396 0.000000 2.151651 2.711393 3.432685 3.654225 4.683598 4.973554 5.298179 1.094172 2.657229 2.289539 3.547004 3.739205 3.573804 3.509734 4.087614 4.830079 5.509157 5.759892 5.389005 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4.101608 4.194171 4.400184 1.100073 3.435934 2.704139 3.730622 3.340019 2.408617 2.308132 3.500736 4.623238 4.870674 4.807237 4.914074 5.504636 4.269170 1.801216 1.800032 0.000000 2.156010 2.810176 2.674080 4.101591 2.922415 4.400187 4.194185 3.435935 1.100073 3.339944 2.408562 2.704138 3.730641 4.623200 4.870663 2.308176 3.500829 5.504640 4.269170 4.807255 4.914098 3.688321 3.723924 4.278600 0.000000 2.157759 3.450879 2.801529 4.749779 3.802285 5.414883 5.121761 2.630834 1.100896 3.694152 3.587688 2.381102 3.620337 4.908366 5.541330 3.648957 4.233585 6.464209 5.575801 5.924265 5.528811 2.798001 2.494691 3.688355 1.801219 0.000000 2.156636 2.618061 3.469341 4.148386 4.204086 4.997884 5.212687 2.793834 1.100967 2.492812 2.587498 3.597274 4.258376 4.590303 4.650525 3.791453 4.968507 6.030017 4.935225 6.019145 5.811522 2.494621 3.294912 3.723875 1.800034 1.801486 0.000000 2.3623630 1.2704389 1.0542546 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= 126 126 126 126 126 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 4095 NPrTT= 19944 LenC2= 4036 LenP2D= 14500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.17D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 126 126 126 126 126 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -369.426183281215 -369.477024486515 -0.050841205300 -369.633156791839 -0.156132305324 -369.637258852183 -0.004102060344 -369.640042866127 -0.002784013945 -369.640116365721 -0.000073499594 -369.640123922127 -0.000007556406 -369.640566551272 -0.000442629145 -369.640567733784 -0.000001182513 -369.640567753273 -0.000000019489 -369.640567779722 -0.000000026448 -369.640567782388 -0.000000002666 -369.640567782570 -0.000000000182 -369.640567782588 -0.000000000018 -369.640567783 14 3.679838395251e+02 -1.892717064749e+03 6.307106150455e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33118409. IVT= 67744 IEndB= 67744 NGot= 939524096 MDV= 907444352 LenX= 907444352 LenY= 907428035 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50230488e+00 -1.12436055e-04 -2.45666495e-05 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 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020775934 -0.000009133 -0.000000387 0.000438347 0.004163905 0.004302009 0.000523508 -0.004132093 -0.004299393 0.005160607 0.003156551 -0.007967685 0.005034288 -0.003249003 0.007999199 0.007582449 0.000847571 0.002755052 0.007697232 -0.000791207 -0.002723155 0.004709056 -0.002733192 -0.004710890 0.004759616 0.002814797 0.004713242 -0.006190632 0.001408576 -0.000319274 0.002300105 -0.002475843 -0.002789397 -0.006213783 -0.001425262 0.000316359 0.002294148 0.002458839 0.002745127 -0.002553418 0.000670982 0.007480892 -0.001910140 0.006043731 0.000290526 -0.002538185 -0.000656576 -0.007477976 -0.001916001 -0.006031265 -0.000295761 0.004870911 0.002840195 0.001277646 -0.000070347 0.002018030 -0.006985489 0.004845277 -0.002831537 -0.001275305 -0.000089725 -0.002018920 0.006956460 -0.003097505 0.002762407 -0.000488346 -0.002288348 -0.002226824 0.002988742 0.001412635 0.002497408 0.003395302 0.001422683 -0.002506116 -0.003429421 -0.003135824 -0.002787946 0.000518185 -0.002271019 0.002191922 -0.002976264 0.020775934 0.004376603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -369.644362659937 -369.644496104169 -0.000133444232 -369.644495607144 0.000000497025 -369.644820192433 -0.000324585289 -369.644821217928 -0.000001025494 -369.644821134601 0.000000083327 -369.644821312732 -0.000000178131 -369.644821314752 -0.000000002020 -369.644821314945 -0.000000000194 -369.644821314961 -0.000000000016 -369.644821315 10 3.675838802540e+02 -1.881312238651e+03 6.253056148502e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33117073. IVT= 67744 IEndB= 67744 NGot= 939524096 MDV= 907444352 LenX= 907444352 LenY= 907428035 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= 8001 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 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 -14.282387 -10.105119 -10.105113 -10.102496 -10.102490 -10.048992 -10.048985 -10.025894 -10.025812 -1.081787 -0.884441 -0.867992 -0.837496 -0.813548 -0.769924 -0.748662 -0.674285 -0.657149 -0.632228 -0.628799 -0.600793 -0.574609 -0.552396 -0.533690 -0.530569 -0.529081 -0.520714 -0.516760 -0.511524 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57.406160 57.398700 57.405607 57.392423 57.383183 57.376046 80.069452 3.675838802540D+02 PT439.800S Mon May 1 21:47:32 2017 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 N C C C C C C C C H H H H H H H H H H H H H H H H H H -0.092031 -0.347830 -0.347862 -0.414052 -0.414003 -0.424074 -0.424025 -0.556633 -0.556565 0.267920 0.258233 0.267948 0.258212 0.221775 0.261391 0.221796 0.261382 0.251779 0.223248 0.251783 0.223210 0.262262 0.268734 0.273203 0.273207 0.262294 0.268700 1.00000 -10.04899 -10.04898 -10.02589 -10.02581 -1.08179 -0.88444 -0.86799 -0.83750 -0.81355 -0.76992 -0.74866 -0.67429 -0.65715 -0.63223 -0.62880 -0.60079 -0.57461 -0.55240 -0.53369 -0.53057 -0.52908 -0.52071 -0.51676 -0.51152 -0.49879 -0.47925 -0.47390 -0.45386 -0.42162 -0.41949 -0.41769 -0.13186 -0.09184 -0.09090 -0.08717 -0.07982 -0.06343 -0.05559 -0.04983 -0.04069 -0.02171 -0.01532 -0.01137 -0.00791 -0.00684 0.00327 0.02709 0.02833 0.03429 0.03503 0.04550 0.06244 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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 -14.28239 -10.10512 -10.10511 -10.10250 -10.10249 -10.04899 -10.04898 -10.02589 -10.02581 -1.08179 -0.88444 -0.86799 -0.83750 -0.81355 -0.76992 -0.74866 -0.67429 -0.65715 -0.63223 -0.62880 -0.60079 -0.57461 -0.55240 -0.53369 -0.53057 -0.52908 -0.52071 -0.51676 -0.51152 -0.49879 -0.47925 -0.47390 -0.45386 -0.42162 -0.41949 -0.41769 -0.13186 -0.09184 -0.09090 -0.08717 -0.07982 -0.06343 -0.05559 -0.04983 -0.04069 -0.02171 -0.01532 -0.01137 -0.00791 -0.00684 0.00327 0.02709 0.02833 0.03429 0.03503 0.04550 0.06244 0.06742 0.07046 0.07408 0.10202 0.10824 0.12833 0.12910 0.13379 0.13550 0.15038 0.16389 0.17034 0.17441 0.19526 0.20298 0.20563 0.20607 0.21304 0.22241 0.24900 0.25613 0.27828 0.29035 0.29175 0.34797 0.35449 0.37908 0.39365 0.43681 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0.10780 -0.04921 -0.05136 -0.00877 -0.04591 0.03541 -0.03422 -0.05193 -0.01570 -0.00694 -0.00286 -0.01612 0.02041 -0.00119 -0.07786 -0.05394 -0.05046 -0.02223 -0.01772 0.05595 -0.05825 -0.05097 0.04680 -0.03873 0.03984 0.03259 0.05206 0.03420 0.06806 -0.02604 0.02416 -0.01651 0.04773 0.09221 -0.01482 0.03487 0.03718 -0.12163 -0.08717 0.23171 0.05780 -0.19212 -0.15378 -0.17647 0.09071 -0.02698 0.19360 0.18905 0.10493 0.26508 0.61018 -0.08962 -0.24546 0.56371 0.09064 0.66379 -0.66160 0.10514 0.13779 -0.00040 -0.18959 -0.05910 -0.34944 0.34911 -0.15697 0.05052 0.09310 0.01755 0.00740 -0.00187 -0.01023 0.00027 0.00182 0.00216 0.00202 0.01023 -0.00038 0.00031 0.00062 0.00315 0.00136 -0.00037 0.00063 0.00019 -0.00015 -0.00116 -0.00109 0.00233 0.00116 -0.00435 -0.00008 -0.01582 -0.01680 0.01142 0.00342 0.04522 0.02317 0.01799 -0.02766 0.07369 -0.02345 0.11164 0.01969 0.02050 -0.08740 -0.04676 -0.02716 -0.05218 -0.00170 0.01364 -0.01775 0.00128 -0.22423 -0.12713 -0.30682 -0.14221 -0.46378 0.05700 0.26544 -0.87418 -0.34346 -0.08268 0.49542 0.33352 0.22106 -0.18273 1.22746 -0.56361 -0.83306 0.11657 -0.23536 0.30001 -0.24766 -0.30544 -0.01486 -0.03212 0.12855 0.16324 0.14563 0.01528 -0.78001 -0.45813 -0.27077 -0.41337 -0.27087 0.41009 -0.26703 -0.09181 0.39911 -0.66264 -0.24938 -0.15159 0.57562 0.50790 0.85211 -0.44613 -0.33795 0.19080 0.35183 0.38717 0.25996 -0.61647 0.82305 -0.65123 0.09318 -0.94436 0.22997 0.18422 0.96919 1.12001 -0.15470 0.18249 -0.41633 -0.42041 -0.07389 -0.51510 -1.09462 0.14121 0.68656 -1.01342 0.04951 -1.07997 1.35781 -0.43160 -0.37133 0.79074 -0.19438 0.20903 0.37601 -0.46885 0.04672 0.05550 0.01676 -0.06209 -0.04320 -0.05012 0.13344 -0.01886 -0.00637 -0.01588 -0.00816 0.02150 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.15951 0.83078 0.83336 0.77396 0.99356 0.99329 0.98695 0.18948 0.18236 0.14854 1.17442 0.81408 0.73952 0.64672 0.88683 0.81015 0.90414 0.11023 0.10280 0.14229 1.17442 0.81408 0.73952 0.64672 0.88685 0.81011 0.90415 0.11025 0.10278 0.14230 1.17427 0.81423 0.72335 0.63333 0.84267 0.92457 0.90231 0.04709 0.17386 0.16685 1.17427 0.81423 0.72335 0.63333 0.84268 0.92457 0.90230 0.04709 0.17386 0.16685 1.17429 0.81427 0.72413 0.62296 0.88065 0.86363 0.91600 0.13215 0.08034 0.20148 1.17429 0.81427 0.72413 0.62296 0.88064 0.86364 0.91600 0.13213 0.08035 0.20148 1.17430 0.81421 0.73873 0.71152 0.88724 0.94310 0.84008 0.15768 0.18917 0.12072 1.17430 0.81421 0.73873 0.71152 0.88719 0.94312 0.84010 0.15766 0.18918 0.12074 0.51272 0.22521 0.51221 0.23498 0.51272 0.22522 0.51221 0.23497 0.51080 0.27477 0.50812 0.23423 0.51080 0.27477 0.50812 0.23424 0.51175 0.24042 0.51255 0.27039 0.51175 0.24042 0.51255 0.27039 0.50753 0.22597 0.50766 0.21860 0.50810 0.21773 0.50810 0.21773 0.50753 0.22597 0.50766 0.21860 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 N C C C C C C C C H H H H H H H H H H H H H H H H H H -0.091775 -0.331174 -0.331177 -0.402534 -0.402535 -0.409893 -0.409889 -0.576759 -0.576752 0.262061 0.252810 0.262058 0.252814 0.214433 0.257645 0.214438 0.257643 0.247832 0.217059 0.247832 0.217056 0.266496 0.273744 0.274166 0.274164 0.266496 0.273741 1.00000 -1.48345939e+00 9.87923631e-05 6.94112235e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7706 0.0003 0.0002 3.7706 -39.1529 -47.4817 -49.8384 -0.0006 -0.0004 0.0452 6.3381 -1.9907 -4.3474 -0.0006 -0.0004 0.0452 -16.5903 -0.0011 0.0003 -1.0298 0.0006 -0.0002 -6.5723 0.0000 0.0000 -0.5843 -862.9133 -439.5033 -239.9057 0.0132 0.0138 0.0126 -8.3315 0.0129 1.8866 -215.4052 -186.1402 -118.5209 2.1392 0.0034 0.0039 0 -369.6448213 6.094E-9 1.476E-4 4.7121976,-1.4800115,-3.2321861,-0.000418,-0.0003092,0.0335861 C01 [X(C8H18N1)] -1.4112326 0.0000783 0.0000592 @ -0.000579749 -0.000002870 -0.000001597 0.000454327 0.000455857 -0.000127151 0.000454417 -0.000454113 0.000125672 -0.000224954 -0.000144879 -0.000040264 -0.000227463 0.000143537 0.000039835 -0.000065126 0.000041859 -0.000022054 -0.000063260 -0.000041882 0.000023578 0.000311000 -0.000103706 -0.000193617 0.000312780 0.000105953 0.000195370 0.000033613 0.000032987 0.000012237 -0.000020420 0.000059057 0.000084570 0.000034445 -0.000033012 -0.000011164 -0.000020082 -0.000059364 -0.000083898 -0.000022778 -0.000023020 -0.000078537 -0.000022848 -0.000000557 0.000007272 -0.000022182 0.000023808 0.000079296 -0.000022538 0.000000374 -0.000007847 -0.000007506 0.000006084 -0.000035143 0.000043373 0.000016323 0.000082839 -0.000007047 -0.000005880 0.000034915 0.000043094 -0.000016575 -0.000083553 -0.000030917 0.000003803 0.000088932 -0.000099486 0.000032842 0.000005929 -0.000059980 -0.000047558 0.000040395 -0.000060399 0.000047085 -0.000040316 -0.000030813 -0.000003315 -0.000089045 -0.000099500 -0.000032838 -0.000006656 110.09230000000001 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.4/rA:27N4CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000030152 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H18N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 110.09230000000001 1 1 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.4/rA:27N4CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2063.inp" -scrdir="/scratch/" chk=000030152-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 000030152 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 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 1 1 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 (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| 0.000588 0.000138 0.015867 0.005601 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.268844e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 518.7779025369 126 288 126 36 36 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 27 27 27 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 0 110.09230000000001 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.4/rA:27N4CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.555059 0.000000 1.555066 2.599708 0.000000 2.626672 1.541624 3.005428 0.000000 2.626682 3.005417 1.541625 3.111400 0.000000 3.466604 2.588513 3.260679 1.548941 2.612377 0.000000 3.466598 3.260649 2.588524 2.612362 1.548938 1.544338 0.000000 1.528618 2.514818 2.495231 3.295096 3.892778 4.473592 4.553413 0.000000 1.528625 2.495233 2.514816 3.892784 3.295120 4.553433 4.473600 2.484813 0.000000 2.122344 1.104287 3.479682 2.203106 4.082970 3.497605 4.331384 2.534130 2.792893 0.000000 2.145393 1.103670 2.991135 2.178898 2.940090 2.650697 3.296115 3.410020 2.509076 1.785099 0.000000 2.122341 3.479667 1.104286 4.082977 2.203104 4.331409 3.497624 2.792904 2.534090 4.233846 3.786675 0.000000 2.145397 2.991158 1.103669 2.940130 2.178898 3.296175 2.650731 2.509060 3.410011 3.786723 3.640573 1.785105 0.000000 2.767833 2.205543 2.942265 1.108464 3.381688 2.205361 2.866277 2.989942 4.240281 2.718258 3.086549 3.970287 2.484316 0.000000 3.479946 2.133484 4.081690 1.106367 4.164658 2.169050 3.534282 3.959653 4.625923 2.330238 2.657992 5.138656 3.990686 1.760025 0.000000 2.767869 2.942297 2.205543 3.381740 1.108466 2.866330 2.205373 4.240303 2.989980 3.970311 2.484322 2.718217 3.086561 3.940744 4.310446 0.000000 3.479958 4.081680 2.133469 4.164646 1.106367 3.534289 2.169040 4.625909 3.959693 5.138652 3.990659 2.330234 2.657948 4.310368 5.227299 1.760024 0.000000 4.446535 3.512708 4.180606 2.171362 3.538131 1.105494 2.167200 5.274012 5.621016 4.285318 3.657894 5.253765 3.999518 2.562879 2.416180 3.889992 4.327299 0.000000 3.829033 2.763538 3.815729 2.169476 2.958832 1.108790 2.183123 5.023419 4.608957 3.607143 2.388236 4.816200 4.112407 3.102602 2.515815 2.788651 3.874841 1.768781 0.000000 4.446530 4.180580 3.512711 3.538126 2.171353 2.167204 1.105494 5.620997 5.274021 5.253738 3.999460 4.285323 3.657916 3.889947 4.327309 2.562875 2.416166 2.512759 2.441513 0.000000 3.829026 3.815700 2.763554 2.958805 2.169472 2.183116 1.108792 4.608934 5.023426 4.816185 4.112352 3.607184 2.388271 2.788581 3.874808 3.102610 2.515788 2.441495 3.089377 1.768780 0.000000 2.157753 2.801572 3.450872 3.802312 4.749781 5.121791 5.414884 1.100896 2.630806 2.381189 3.620388 3.694127 3.587681 3.648981 4.233606 4.908397 5.541320 5.924300 5.528838 6.464211 5.575798 0.000000 2.156635 3.469339 2.618026 4.204037 4.148357 5.212654 4.997832 1.100967 2.793870 3.597319 4.258385 2.492813 2.587408 3.791364 4.968445 4.590306 4.650483 6.019100 5.811502 6.029965 4.935157 1.801484 0.000000 2.156006 2.674057 2.810219 2.922368 4.101608 4.194171 4.400184 1.100072 3.435934 2.704139 3.730622 3.340019 2.408616 2.308132 3.500737 4.623238 4.870674 4.807237 4.914074 5.504637 4.269171 1.801215 1.800032 0.000000 2.156010 2.810176 2.674081 4.101591 2.922416 4.400187 4.194186 3.435936 1.100073 3.339945 2.408561 2.704138 3.730641 4.623200 4.870663 2.308175 3.500829 5.504639 4.269169 4.807256 4.914099 3.688322 3.723924 4.278601 0.000000 2.157759 3.450879 2.801529 4.749779 3.802286 5.414883 5.121762 2.630834 1.100897 3.694152 3.587689 2.381102 3.620337 4.908365 5.541330 3.648958 4.233586 6.464209 5.575801 5.924265 5.528812 2.798001 2.494690 3.688354 1.801220 0.000000 2.156636 2.618062 3.469342 4.148386 4.204086 4.997884 5.212688 2.793834 1.100967 2.492812 2.587498 3.597274 4.258376 4.590303 4.650525 3.791453 4.968507 6.030016 4.935224 6.019146 5.811523 2.494621 3.294912 3.723875 1.800034 1.801486 0.000000 C8H18N(1+) 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 0 110.09230000000001 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.4/rA:27N4CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3623626 1.2704389 1.0542546 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= 4095 NPrTT= 19944 LenC2= 4036 LenP2D= 14500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.17D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 126 126 126 126 126 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -369.443251382547 -369.488001746905 -0.044750364358 -369.637118944163 -0.149117197257 -369.641647731892 -0.004528787729 -369.644427795955 -0.002780064063 -369.644497203563 -0.000069407608 -369.644504561882 -0.000007358319 -369.644772597671 -0.000268035789 -369.644773756896 -0.000001159225 -369.644773769627 -0.000000012731 -369.644773801276 -0.000000031649 -369.644773803306 -0.000000002030 -369.644773803317 -0.000000000011 -369.644773803322 -0.000000000005 -369.644773803 14 3.675841286323e+02 -1.881312464300e+03 6.253056593271e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33117289. IVT= 67960 IEndB= 67960 NGot= 939524096 MDV= 907444136 LenX= 907444136 LenY= 907427819 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= 8001 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33126133. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 3.86D-15 1.19D-09 XBig12= 7.16D+01 2.00D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 3.86D-15 1.19D-09 XBig12= 2.53D+00 2.24D-01. 81 vectors produced by pass 2 Test12= 3.86D-15 1.19D-09 XBig12= 3.22D-03 8.13D-03. 81 vectors produced by pass 3 Test12= 3.86D-15 1.19D-09 XBig12= 3.22D-07 6.28D-05. 25 vectors produced by pass 4 Test12= 3.86D-15 1.19D-09 XBig12= 1.59D-11 5.76D-07. 3 vectors produced by pass 5 Test12= 3.86D-15 1.19D-09 XBig12= 7.80D-16 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 352 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.535 0.000 85.909 0.000 0.327 77.354 136.892 0.000 134.558 0.000 0.333 132.351 (Enter /mnt/data/applications/G09/g09/l716.exe) PT915S Mon May 1 21:51:29 2017 -14.28238 -10.10511 -10.10511 -10.10249 -10.10249 -10.04899 -10.04898 -10.02589 -10.02581 -1.08178 -0.88444 -0.86799 -0.83749 -0.81355 -0.76992 -0.74866 -0.67429 -0.65715 -0.63222 -0.62880 -0.60079 -0.57461 -0.55239 -0.53369 -0.53057 -0.52908 -0.52071 -0.51676 -0.51152 -0.49879 -0.47925 -0.47390 -0.45386 -0.42162 -0.41949 -0.41769 -0.13186 -0.09183 -0.09090 -0.08717 -0.07982 -0.06343 -0.05559 -0.04983 -0.04068 -0.02171 -0.01532 -0.01136 -0.00791 -0.00684 0.00327 0.02709 0.02833 0.03429 0.03503 0.04549 0.06244 0.06742 0.07047 0.07408 0.10203 0.10824 0.12833 0.12910 0.13379 0.13550 0.15038 0.16389 0.17034 0.17441 0.19526 0.20299 0.20563 0.20607 0.21304 0.22241 0.24899 0.25616 0.27830 0.29036 0.29175 0.34799 0.35450 0.37908 0.39365 0.43681 0.45823 0.55276 0.57939 0.67393 0.68667 0.70749 0.75066 0.75997 0.77899 0.80233 0.83462 0.84015 0.85038 0.90106 0.90450 0.93758 0.95968 0.96879 0.98027 0.98929 1.00122 1.02670 1.03692 1.05633 1.06175 1.09611 1.15586 1.17171 1.30156 1.31640 1.44517 22.29294 22.36968 22.40039 22.40917 22.44725 22.48566 22.53134 22.54278 31.30079 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 N C C C C C C C C H H H H H H H H H H H H H H H H H H -0.091631 -0.331199 -0.331203 -0.402513 -0.402513 -0.409899 -0.409895 -0.576795 -0.576788 0.262068 0.252800 0.262065 0.252803 0.214417 0.257638 0.214422 0.257636 0.247830 0.217061 0.247829 0.217058 0.266501 0.273746 0.274161 0.274160 0.266500 0.273742 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N C C C C C C C C -0.091631 0.183668 0.183665 0.069542 0.069545 0.054992 0.054992 0.237613 0.237614 1.00000 1.41118667e+00 9.48606481e-06 1.23425704e-06 9.55349508e+01 -5.90370953e-05 8.59088861e+01 -3.63288683e-05 3.26977346e-01 7.73536597e+01 -32.1521 -16.8112 -0.0009 -0.0007 -0.0006 9.8490 116.7547 167.8298 232.4545 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 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 116.6128 167.8171 232.4503 256.0410 271.7123 280.0775 308.9602 317.3798 371.4536 400.1766 417.3222 454.9997 499.9734 504.5433 646.9761 778.7719 785.3583 816.0969 846.0329 875.7399 888.9582 937.1662 959.7583 981.9116 1003.4454 1011.3759 1072.8703 1080.8336 1093.6701 1127.6524 1135.7563 1181.5078 1197.0597 1209.3148 1215.3379 1250.0445 1284.6918 1309.3544 1309.9846 1341.8485 1344.9790 1359.5638 1359.8844 1367.6664 1379.1862 1421.6608 1442.8893 1453.8060 1456.8711 1459.4071 1466.8711 1471.2888 1473.2080 1482.0150 1484.6253 1485.0676 1493.0822 2981.5145 2984.2060 2989.6443 2990.2249 3021.2437 3022.0831 3022.1422 3026.1629 3046.9299 3048.2475 3050.4698 3059.5528 3090.4737 3090.8601 3137.6765 3141.1872 3143.8685 3147.0435 2.5324 2.1374 1.8407 1.0217 1.2396 2.8670 2.0919 2.0765 2.0705 2.4808 2.1171 2.3792 1.5172 2.2102 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