Gaussian 09 GINC-KIMIK2032 CBGUSER 000067327 EM64L-G09RevD.01 1-Jun-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 142.09109999999998 0 1 AuxInfo=1/0/N:8,9,5,6,4,11,7,10,3,2,1/E:(1,2)(3,4)/rA:30OONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;s1;s2s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10812.inp" -scrdir="/scratch/" chk=000067327.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 000067327 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 16 16 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 1 15.9949146 15.9949146 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 1.0078250 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 7 10 11 30 4 5 6 7 12 13 8 14 15 9 16 17 18 19 20 21 22 23 24 25 11 26 27 28 29 1.4216 1.4211 1.4225 0.9726 1.4625 1.4624 1.4625 1.5204 1.0984 1.0954 1.5192 1.0949 1.0973 1.5192 1.0929 1.0972 1.0968 1.0928 1.0944 1.0955 1.0961 1.0944 1.0956 1.0961 1.5166 1.0955 1.0962 1.0936 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|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 7 11 4 4 5 3 3 3 7 7 12 3 3 3 8 8 14 3 3 3 9 9 16 1 1 1 4 4 18 5 5 5 20 20 21 6 6 6 23 23 24 1 1 1 11 11 26 2 2 2 10 10 28 1 2 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 10 10 10 10 10 10 11 11 11 11 11 11 10 30 5 6 6 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 4 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 111.5248 107.4597 110.4531 110.4591 110.4583 110.6714 111.9173 111.9376 109.8422 105.8511 106.3629 111.1821 110.5997 111.9711 105.6628 109.5844 107.5881 111.1875 111.3918 112.1433 104.0807 109.9224 107.7647 108.7409 109.6283 106.1873 110.5634 112.3504 109.2545 112.5496 111.8785 109.454 109.1249 106.3531 107.1959 112.4817 111.7948 109.5927 108.9837 106.4421 107.2775 109.0398 110.0025 108.9608 109.7827 109.659 109.3796 109.0474 108.5133 107.8362 111.0273 111.2587 109.0644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 7 30 30 30 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 1 1 1 26 26 26 27 27 27 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 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 10 10 10 10 10 10 10 10 10 7 7 7 10 10 10 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 4 18 19 11 26 27 10 28 29 7 12 13 7 12 13 8 14 15 8 14 15 9 16 17 9 16 17 1 18 19 1 18 19 1 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 2 28 29 2 28 29 2 28 29 179.9995 -59.017 58.8933 179.0268 -60.5322 59.3653 58.0679 179.127 -62.8653 -178.2274 58.8944 -60.4082 59.2729 -63.6053 177.0921 57.5031 174.5661 -65.4515 -179.9966 -62.9337 57.0488 -177.504 -61.9047 58.9717 59.9993 175.5986 -63.525 179.2627 58.8555 -63.4924 -56.662 -177.0692 60.5829 57.7817 -62.6255 175.0266 -75.7557 47.5443 166.2109 164.2089 -72.4912 46.1754 48.5602 171.8602 -69.4732 -74.7476 48.2522 167.0586 165.2173 -71.7828 47.0236 50.0356 173.0354 -68.1582 -60.8823 179.6061 57.9352 178.5418 59.0302 -62.6407 58.3459 -61.1657 177.1634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 180 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 30 30 30 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= 5460 NPrTT= 26853 LenC2= 5047 LenP2D= 16870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.98D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00239 0.00348 0.00461 0.00622 0.00705 0.00772 0.00996 0.01201 0.01335 0.02557 0.04442 0.04533 0.04653 0.05374 0.05429 0.05576 0.05585 0.05609 0.05624 0.05679 0.05721 0.05726 0.05800 0.05876 0.05952 0.06078 0.09293 0.09584 0.09661 0.10940 0.11433 0.11666 0.12643 0.12963 0.13199 0.13443 0.13498 0.13845 0.15849 0.15986 0.16023 0.16089 0.16171 0.16246 0.16535 0.19378 0.19939 0.21760 0.22116 0.22298 0.22871 0.24215 0.26025 0.26940 0.30451 0.30808 0.31579 0.32654 0.33348 0.33867 0.33966 0.34043 0.34103 0.34126 0.34162 0.34177 0.34223 0.34266 0.34288 0.34328 0.34422 0.34476 0.34521 0.34604 0.34720 0.35491 0.35689 0.37208 0.40006 0.40267 0.42431 0.43664 0.52777 RFO step: Lambda=-1.02260632D-07. 1 2 3 0.00208675 0.00000214 0.00000000 0.00000141 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 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 2.77759 2.78032 2.76890 1.87700 2.80601 2.80976 2.81255 2.90141 2.10731 2.08669 2.91101 2.08841 2.11625 2.91177 2.09074 2.11647 2.09828 2.10119 2.08885 2.08606 2.09028 2.08817 2.08619 2.09035 2.89096 2.10200 2.10028 2.08439 2.09837 1.97628 1.85215 1.98126 1.96382 1.97867 1.92934 1.96282 1.91361 1.90190 1.89173 1.86204 1.96867 1.87935 1.94544 1.89287 1.91601 1.85697 1.97435 1.87829 1.94251 1.89385 1.91597 1.85388 1.87470 1.93185 1.91613 1.91993 1.93387 1.88777 1.95262 1.92132 1.92842 1.88382 1.87723 1.89879 1.95423 1.92187 1.92756 1.88291 1.87668 1.89889 1.84202 1.93114 1.91575 1.94244 1.92814 1.90384 1.93361 1.85262 1.93591 1.92995 1.90754 1.90363 -3.06697 -0.97067 1.11212 3.04853 -1.13149 0.97057 0.84190 2.93781 -1.27982 -2.47919 1.67391 -0.39466 1.52730 -0.60279 -2.67136 1.28860 -2.90672 -0.87621 -2.72532 -0.63745 1.39305 -2.68979 -0.59796 1.42659 1.31538 -2.87597 -0.85142 -3.04469 1.13465 -0.95185 -0.87920 -2.98305 1.21364 1.14081 -0.96304 -3.04954 -1.07146 1.02309 3.12071 3.13169 -1.05696 1.04066 1.10948 -3.07917 -0.98155 -1.08605 1.00877 3.10633 3.11424 -1.07413 1.02343 1.09519 -3.09318 -0.99562 -1.04530 -3.09441 1.09301 -3.14105 1.09303 -1.00273 1.02442 -1.02469 -3.12046 0.00003 0.00003 0.00004 0.00001 -0.00002 0.00003 0.00000 -0.00004 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 -0.00004 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00005 -0.00002 0.00005 -0.00007 0.00002 -0.00007 0.00002 0.00002 0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00007 -0.00011 0.00002 0.00004 0.00004 0.00011 0.00007 0.00000 0.00003 -0.00005 -0.00008 -0.00002 0.00001 -0.00005 0.00002 0.00008 0.00000 0.00006 0.00000 0.00001 -0.00002 -0.00003 0.00002 -0.00005 -0.00004 0.00002 0.00004 0.00001 0.00001 -0.00005 0.00011 -0.00002 -0.00032 0.00017 -0.00022 0.00005 -0.00016 -0.00008 0.00030 0.00013 -0.00009 -0.00006 -0.00001 0.00006 0.00012 -0.00002 0.00013 -0.00032 0.00005 0.00010 0.00010 -0.00009 0.00000 -0.00008 -0.00004 0.00024 -0.00003 -0.00009 -0.00002 -0.00002 -0.00003 -0.00004 0.00005 0.00006 -0.00004 0.00000 -0.00009 0.00003 0.00005 0.00005 -0.00011 0.00013 0.00000 0.00005 0.00006 -0.00012 -0.00002 0.00012 -0.00001 0.00006 -0.00018 0.00004 -0.00096 -0.00072 -0.00090 0.00097 0.00103 0.00096 -0.00014 -0.00001 0.00011 0.00018 0.00040 0.00031 0.00026 0.00048 0.00039 0.00085 0.00084 0.00078 0.00053 0.00051 0.00045 -0.00048 -0.00048 -0.00075 -0.00030 -0.00031 -0.00058 -0.00010 -0.00014 -0.00017 -0.00024 -0.00028 -0.00030 0.00004 0.00000 -0.00002 0.00070 0.00061 0.00066 0.00079 0.00071 0.00075 0.00071 0.00063 0.00067 -0.00067 -0.00065 -0.00065 -0.00042 -0.00041 -0.00040 -0.00043 -0.00041 -0.00040 0.00033 0.00015 0.00018 0.00021 0.00004 0.00006 0.00029 0.00012 0.00014 0.00013 0.00010 0.00001 -0.00001 0.00008 0.00001 0.00000 -0.00010 -0.00009 -0.00001 0.00000 -0.00003 -0.00004 -0.00010 0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00003 -0.00002 0.00000 -0.00004 0.00001 -0.00008 -0.00029 0.00010 -0.00013 0.00007 -0.00012 -0.00006 0.00019 0.00007 -0.00011 0.00003 -0.00001 -0.00006 0.00007 -0.00005 0.00003 0.00002 0.00012 -0.00001 -0.00005 0.00004 -0.00010 0.00001 0.00017 0.00008 -0.00001 -0.00018 -0.00006 0.00000 0.00005 0.00005 0.00004 -0.00004 -0.00004 -0.00005 0.00019 -0.00003 -0.00007 0.00003 -0.00007 -0.00004 0.00001 -0.00014 -0.00003 0.00004 0.00013 -0.00001 -0.00010 -0.00021 0.00002 0.00011 0.00015 0.00003 -0.00028 -0.00035 -0.00031 0.00082 0.00079 0.00068 -0.00033 -0.00039 -0.00047 0.00091 0.00095 0.00081 0.00084 0.00088 0.00075 0.00052 0.00041 0.00043 0.00049 0.00038 0.00040 -0.00091 -0.00080 -0.00082 -0.00099 -0.00088 -0.00090 0.00045 0.00036 0.00051 0.00035 0.00025 0.00041 0.00036 0.00026 0.00042 0.00040 0.00041 0.00040 0.00051 0.00052 0.00051 0.00050 0.00052 0.00050 -0.00084 -0.00070 -0.00082 -0.00093 -0.00079 -0.00091 -0.00090 -0.00076 -0.00088 -0.00002 0.00024 0.00005 0.00013 0.00038 0.00019 0.00002 0.00028 0.00008 0.00006 -0.00001 0.00003 0.00003 0.00011 0.00011 0.00007 -0.00011 -0.00006 -0.00006 -0.00008 -0.00005 -0.00003 -0.00015 0.00005 0.00007 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00004 -0.00003 0.00002 -0.00013 -0.00018 0.00007 -0.00045 0.00024 -0.00034 -0.00001 0.00003 -0.00001 0.00019 0.00017 -0.00010 -0.00012 0.00006 0.00001 0.00015 0.00000 0.00025 -0.00033 0.00000 0.00014 0.00000 -0.00009 0.00017 0.00000 -0.00005 0.00005 -0.00009 -0.00009 0.00003 0.00003 0.00001 -0.00008 0.00001 0.00001 0.00015 -0.00003 -0.00016 0.00006 -0.00002 0.00001 -0.00010 -0.00001 -0.00003 0.00009 0.00019 -0.00013 -0.00012 -0.00009 0.00001 0.00017 -0.00004 0.00007 -0.00124 -0.00107 -0.00121 0.00178 0.00182 0.00164 -0.00048 -0.00039 -0.00036 0.00109 0.00135 0.00113 0.00110 0.00136 0.00114 0.00137 0.00125 0.00121 0.00102 0.00090 0.00086 -0.00139 -0.00128 -0.00158 -0.00129 -0.00119 -0.00148 0.00035 0.00021 0.00035 0.00011 -0.00003 0.00010 0.00040 0.00026 0.00040 0.00109 0.00102 0.00106 0.00130 0.00123 0.00126 0.00121 0.00114 0.00118 -0.00151 -0.00136 -0.00147 -0.00135 -0.00120 -0.00131 -0.00133 -0.00117 -0.00129 0.00031 0.00039 0.00022 0.00034 0.00042 0.00025 0.00031 0.00039 0.00022 2.77765 2.78031 2.76893 1.87703 2.80612 2.80987 2.81262 2.90131 2.10725 2.08662 2.91093 2.08837 2.11622 2.91162 2.09079 2.11655 2.09828 2.10122 2.08885 2.08605 2.09026 2.08816 2.08619 2.09031 2.89095 2.10200 2.10032 2.08437 2.09839 1.97615 1.85196 1.98133 1.96337 1.97891 1.92899 1.96281 1.91364 1.90189 1.89192 1.86221 1.96857 1.87923 1.94550 1.89288 1.91615 1.85697 1.97461 1.87796 1.94251 1.89399 1.91597 1.85379 1.87487 1.93185 1.91608 1.91998 1.93378 1.88768 1.95265 1.92134 1.92842 1.88374 1.87724 1.89880 1.95438 1.92184 1.92740 1.88297 1.87666 1.89890 1.84192 1.93113 1.91572 1.94253 1.92833 1.90371 1.93350 1.85253 1.93591 1.93012 1.90751 1.90370 -3.06821 -0.97174 1.11091 3.05032 -1.12967 0.97220 0.84142 2.93742 -1.28018 -2.47810 1.67526 -0.39353 1.52840 -0.60143 -2.67022 1.28998 -2.90547 -0.87500 -2.72430 -0.63656 1.39391 -2.69118 -0.59924 1.42502 1.31409 -2.87715 -0.85290 -3.04434 1.13486 -0.95150 -0.87909 -2.98308 1.21375 1.14121 -0.96278 -3.04914 -1.07036 1.02411 3.12176 3.13298 -1.05573 1.04192 1.11069 -3.07803 -0.98037 -1.08756 1.00741 3.10486 3.11289 -1.07533 1.02212 1.09386 -3.09436 -0.99691 -1.04499 -3.09401 1.09324 -3.14071 1.09345 -1.00249 1.02473 -1.02430 -3.12023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000018 0.006800 0.002086 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.039856e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 7 10 11 30 4 5 6 7 12 13 8 14 15 9 16 17 18 19 20 21 22 23 24 25 11 26 27 28 29 1.4698 1.4713 1.4652 0.9933 1.4849 1.4869 1.4883 1.5354 1.1151 1.1042 1.5404 1.1051 1.1199 1.5408 1.1064 1.12 1.1104 1.1119 1.1054 1.1039 1.1061 1.105 1.104 1.1062 1.5298 1.1123 1.1114 1.103 1.1104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 11 4 4 5 3 3 3 7 7 12 3 3 3 8 8 14 3 3 3 9 9 16 1 1 1 4 4 18 5 5 5 20 20 21 6 6 6 23 23 24 1 1 1 11 11 26 2 2 2 10 10 28 1 2 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 10 10 10 10 10 10 11 11 11 11 11 11 10 30 5 6 6 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 4 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 113.2326 106.1202 113.5179 112.5184 113.3695 110.5428 112.4613 109.6415 108.9709 108.3882 106.6873 112.7966 107.679 111.4656 108.4535 109.7792 106.3963 113.1222 107.6181 111.2974 108.5096 109.7773 106.2195 107.4125 110.6868 109.7859 110.0038 110.8026 108.1612 111.877 110.0833 110.4903 107.935 107.5575 108.7924 111.9693 110.115 110.4412 107.8827 107.5257 108.7986 105.5402 110.6461 109.7642 111.2935 110.4745 109.0822 110.7879 106.1475 110.9193 110.5782 109.2941 109.0697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 7 30 30 30 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 1 1 1 26 26 26 27 27 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 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 10 10 10 10 10 10 10 10 7 7 7 10 10 10 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 4 18 19 11 26 27 10 28 29 7 12 13 7 12 13 8 14 15 8 14 15 9 16 17 9 16 17 1 18 19 1 18 19 1 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 2 28 29 2 28 29 2 28 -175.7242 -55.6154 63.7197 174.6682 -64.8295 55.6093 48.2373 168.3244 -73.3284 -142.0471 95.9077 -22.6124 87.5078 -34.5374 -153.0575 73.8315 -166.5425 -50.2032 -156.1493 -36.5233 79.8161 -154.1136 -34.2604 81.7377 75.3659 -164.7809 -48.7828 -174.4478 65.0104 -54.5369 -50.3742 -170.916 69.5367 65.3636 -55.1782 -174.7255 -61.3899 58.6185 178.8033 179.4324 -60.5592 59.6256 63.5684 -176.4233 -56.2385 -62.2259 57.7983 177.9798 178.4328 -61.543 58.6385 62.7495 -177.2263 -57.0448 -59.8913 -177.2964 62.625 -179.9688 62.6261 -57.4525 58.6947 -58.7104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:8,9,5,6,4,11,7,10,3,2,1/E:(1,2)(3,4)/rA:30OONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;s1;s2s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.798195 0.000000 3.685853 6.298562 0.000000 2.391945 4.961993 1.462477 0.000000 4.794106 7.271844 1.462420 2.402550 0.000000 4.163734 6.937725 1.462465 2.402675 2.402616 0.000000 1.421585 4.101902 2.453638 1.520406 3.754836 2.865524 0.000000 5.033099 7.100263 2.460106 2.856760 1.519182 3.758877 4.247562 0.000000 5.608736 8.343316 2.460228 3.758496 2.882169 1.519190 4.244327 4.278345 0.000000 1.421077 2.394088 4.801871 3.679594 6.050193 5.056092 2.350061 6.348129 6.421660 0.000000 2.392869 1.422458 6.064976 4.779562 7.180031 6.410932 3.679210 7.307043 7.834258 1.516631 0.000000 2.621722 5.142312 2.131820 1.098433 2.674770 2.712267 2.156833 3.221663 4.129063 3.958719 4.866373 0.000000 2.567461 4.662947 2.129749 1.095427 2.685597 3.371830 2.102717 2.506054 4.582443 3.896372 4.802228 1.756268 0.000000 5.724410 8.233176 2.112874 3.359724 1.094910 2.685879 4.559492 2.098780 2.536735 6.901268 8.115648 3.705255 3.666692 0.000000 5.023292 7.530709 2.131576 2.727294 1.097332 2.660892 4.133876 2.151656 3.237112 6.327145 7.359655 2.537164 3.126174 1.768919 0.000000 3.833761 6.550806 2.121108 2.688384 3.364622 1.092870 2.520239 4.574632 2.076091 4.454458 5.889556 3.115396 3.684531 3.666288 3.692681 0.000000 4.320978 7.109708 2.133582 2.678336 2.714256 1.097163 3.246616 4.118611 2.155834 5.263066 6.493321 2.523163 3.705978 3.121576 2.507448 1.769129 0.000000 2.066745 4.255967 2.709074 2.164740 4.058943 3.234839 1.096813 4.412128 4.367710 2.598354 3.988527 3.071316 2.455863 4.712610 4.675415 2.773217 3.897251 0.000000 2.020234 4.681406 2.769989 2.183931 4.128890 2.585370 1.092821 4.929094 3.950744 2.543102 3.939450 2.528614 3.041405 4.828516 4.375826 1.958249 2.830720 1.785435 0.000000 4.612568 6.466467 2.879263 2.710031 2.186471 4.195705 4.120507 1.094364 4.999148 5.988552 6.762949 2.859317 2.125232 3.029252 2.455194 4.939459 4.384722 4.437304 4.893273 0.000000 5.038216 6.935773 2.655676 3.076769 2.179112 4.043375 4.215692 1.095547 4.483976 6.238631 7.238034 3.740684 2.566786 2.538098 3.074328 4.688308 4.637804 4.106478 4.997453 1.784227 0.000000 6.103340 8.109807 3.389136 3.910104 2.149110 4.538047 5.329925 1.096148 4.808656 7.434410 8.359935 4.148168 3.571331 2.328608 2.541569 5.447975 4.822204 5.493036 5.967293 1.753475 1.764035 0.000000 6.280707 9.026102 2.870319 4.202531 2.722561 2.185646 4.977598 4.132054 1.094364 7.228629 8.578050 4.412611 4.944761 2.140205 2.878386 3.012414 2.467732 5.196037 4.766139 4.906970 4.514078 4.434326 0.000000 5.842942 8.451932 2.659260 4.033348 3.126746 2.178105 4.427982 4.279587 1.095575 6.593304 8.047676 4.640873 4.693964 2.623007 3.779203 2.507677 3.077516 4.280087 4.286293 5.121198 4.226388 4.799509 1.782682 0.000000 6.109667 8.849337 3.391737 4.537338 3.928198 2.150812 4.775838 5.356352 1.096052 6.755186 8.188174 4.826431 5.456904 3.599208 4.148400 2.308962 2.539280 4.915624 4.250031 6.030909 5.563458 5.885691 1.754417 1.764906 0.000000 2.069932 3.342439 4.969573 4.008614 6.284207 4.899756 2.615237 6.819517 6.222099 1.095502 2.150571 4.183891 4.482847 7.072936 6.483823 4.162736 5.016047 2.973462 2.321759 6.545110 6.787796 7.897903 7.073639 6.488292 6.384516 0.000000 2.057532 2.633915 4.936799 3.985920 6.242155 5.276809 2.590578 6.455509 6.507771 1.096202 2.149525 4.519248 4.091583 7.003249 6.692317 4.606401 5.690019 2.352708 2.910241 6.205272 6.161106 7.548486 7.383971 6.498640 6.860230 1.788507 0.000000 3.349335 2.051126 6.942998 5.735054 8.133853 7.183799 4.502167 8.305992 8.554803 2.164776 1.093563 5.867398 5.802514 9.027699 8.344564 6.544687 7.296405 4.680557 4.628096 7.807587 8.180603 9.372692 9.365860 8.733730 8.818032 2.493810 2.505909 0.000000 2.653360 2.043211 6.249543 4.900271 7.259101 6.524891 3.993754 7.439393 8.005860 2.168285 1.094388 4.737892 4.989416 8.245731 7.274896 6.093628 6.423374 4.551948 4.152476 6.808493 7.527238 8.452884 8.666641 8.355106 8.341275 2.520741 3.068806 1.781958 0.000000 2.393341 0.972560 5.673956 4.291927 6.524981 6.435341 3.683198 6.267730 7.853451 2.527767 1.949208 4.430757 3.883776 7.518426 6.756117 6.187614 6.582493 3.936821 4.399974 5.573398 6.158198 7.248212 8.453533 7.985072 8.444690 3.535019 2.869665 2.847748 2.294501 0.000000 2.0229747 0.3903605 0.3373861 -9.93560 -9.91098 -9.91025 -9.90951 -9.87802 -9.87693 -0.96548 -0.92898 -0.85310 -0.70706 -0.69437 -0.66875 -0.63084 -0.56997 -0.56421 -0.54811 -0.50467 -0.46221 -0.45364 -0.44402 -0.43331 -0.41580 -0.40828 -0.39772 -0.39028 -0.37266 -0.36589 -0.33871 -0.33143 -0.33004 -0.31929 -0.31112 -0.30927 -0.29476 -0.28715 -0.27041 -0.26251 -0.21033 -0.20680 -0.16632 0.04880 0.07959 0.08347 0.09212 0.09801 0.10709 0.12324 0.12692 0.13055 0.13686 0.13810 0.14510 0.15298 0.15887 0.16317 0.17077 0.17335 0.18374 0.18926 0.19324 0.19657 0.19767 0.20666 0.21267 0.21675 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13224 0.85952 0.93313 0.89774 0.96632 1.20435 1.29255 0.14812 0.40225 0.44265 1.13227 0.85959 0.94219 0.88963 1.18335 1.00132 1.28650 0.40347 0.23771 0.50096 1.15940 0.83084 0.83632 0.74382 0.90152 0.90797 1.21440 0.04461 0.03303 0.37834 1.17425 0.81413 0.73297 0.61904 0.81613 0.92634 0.92673 0.03234 0.14393 0.18628 1.17427 0.81422 0.73485 0.58974 0.88326 0.85527 0.92211 0.13624 0.03349 0.17686 1.17427 0.81421 0.73483 0.59075 0.91250 0.82818 0.92147 0.09790 0.07039 0.17797 1.17434 0.81411 0.74758 0.59724 0.75675 0.92319 0.94079 0.01460 0.14850 0.18244 1.17420 0.81431 0.72551 0.68411 0.92367 0.88090 0.92553 0.23681 0.14687 0.23369 1.17420 0.81431 0.72532 0.68165 0.88728 0.91841 0.92395 0.15447 0.23157 0.23151 1.17434 0.81415 0.75010 0.56458 0.81585 0.87192 0.93888 0.01178 0.13554 0.16599 1.17433 0.81421 0.74645 0.58958 0.92445 0.76742 0.93050 0.14817 0.08103 0.17052 0.51829 0.29260 0.51970 0.23731 0.52262 0.24671 0.52081 0.29892 0.52461 0.26245 0.52018 0.29567 0.51942 0.27239 0.52728 0.27132 0.51788 0.25570 0.51151 0.25359 0.51454 0.26589 0.51786 0.25815 0.51146 0.25319 0.51471 0.26910 0.52101 0.30147 0.51881 0.27397 0.51924 0.26915 0.52002 0.27814 0.49191 0.15382 -2.3114 -1.8530 1.0821 3.1539 -79.7604 -66.3136 -71.5341 -8.4755 1.2777 1.2148 -7.2244 6.2225 1.0019 -8.4755 1.2777 1.2148 -58.7703 2.8603 -1.3720 6.9628 -36.3083 20.1999 8.0981 0.4713 0.3297 5.0323 -3751.2969 -723.9393 -148.8241 -218.9707 77.3547 24.3931 -2.0970 1.4775 -1.4719 -685.6091 -604.4789 -151.8235 21.8214 4.9703 1.2459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:8,9,5,6,4,11,7,10,3,2,1/E:(1,2)(3,4)/rA:30OONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;s1;s2s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.812644 0.000000 3.743464 6.306419 0.000000 2.422480 4.906486 1.484877 0.000000 4.848808 7.116211 1.486859 2.485476 0.000000 4.434680 7.181488 1.488337 2.472402 2.486256 0.000000 1.469839 4.141991 2.482378 1.535361 3.723633 3.242285 0.000000 5.141178 7.017323 2.521626 3.155297 1.540440 3.818781 4.086108 0.000000 5.653717 8.422685 2.527936 3.804431 3.176980 1.540842 4.313455 4.315799 0.000000 1.471284 2.465443 4.932816 3.771310 6.106615 5.551452 2.455851 6.248685 6.584836 0.000000 2.389792 1.465238 6.127185 4.793283 7.189355 6.760692 3.743947 7.301389 7.927422 1.529830 0.000000 2.580214 4.995407 2.171098 1.115142 3.079153 2.602498 2.171191 4.012395 4.115554 4.004005 4.810366 0.000000 2.690459 4.643949 2.127546 1.104226 2.514339 3.377390 2.155524 2.750138 4.639835 4.035691 4.864962 1.780457 0.000000 5.773464 8.157836 2.104782 3.403408 1.105141 2.546558 4.542215 2.161487 2.727353 6.983033 8.143988 3.908608 3.593555 0.000000 5.050919 7.159004 2.164143 2.705459 1.119870 2.938468 4.170859 2.189656 3.876791 6.431046 7.335330 2.955640 2.557134 1.781615 0.000000 3.913230 6.711483 2.106179 2.514684 3.402181 1.106371 2.865003 4.617140 2.163478 4.903783 6.102526 2.451308 3.587072 3.619967 3.790770 0.000000 4.987674 7.638071 2.163424 2.937570 2.692511 1.119990 3.994995 4.203614 2.190073 6.228188 7.287520 2.713308 3.710278 2.669837 2.732983 1.780632 0.000000 2.132231 4.306409 2.780566 2.180966 3.822900 3.781547 1.110364 3.791024 4.588518 2.699300 4.057017 3.092212 2.462028 4.619158 4.456733 3.592593 4.655682 0.000000 2.122076 4.846870 2.710283 2.192320 4.148850 2.968979 1.111903 4.730343 3.861453 2.749232 4.138286 2.585126 3.088591 4.766063 4.678264 2.306774 3.823166 1.799688 0.000000 4.536791 6.102420 2.824430 2.905131 2.205392 4.274952 3.719473 1.105373 5.023131 5.617407 6.535255 3.784392 2.181332 3.098636 2.575894 4.887299 4.674526 3.379537 4.568514 0.000000 5.358344 7.290097 2.775198 3.574152 2.181600 3.991256 4.160267 1.103894 4.172473 6.280087 7.468023 4.562849 3.357733 2.501044 3.106310 4.739221 4.601120 3.641566 4.677289 1.786598 0.000000 6.146897 7.865236 3.472903 4.130150 2.188466 4.631992 5.161256 1.106128 5.022807 7.283471 8.262997 4.872392 3.622792 2.502175 2.508163 5.527979 4.841835 4.875444 5.818267 1.784109 1.796885 0.000000 6.364349 9.056525 2.839266 4.279827 2.941308 2.206626 4.994401 3.994808 1.105012 7.370614 8.699589 4.665234 4.925561 2.153472 3.651164 3.100885 2.572099 5.147529 4.721638 4.881083 3.854794 4.497937 0.000000 5.521277 8.246954 2.776814 3.966388 3.593942 2.182412 4.112483 4.425609 1.103966 6.253616 7.691083 4.476013 4.800342 3.266197 4.479945 2.509903 3.107315 4.186837 3.573451 5.072347 4.029278 5.230952 1.785770 0.000000 6.307014 9.114727 3.477344 4.610897 4.150824 2.188225 5.062206 5.382228 1.106166 7.189581 8.500148 4.719685 5.525542 3.642269 4.702261 2.496849 2.512938 5.457588 4.448515 6.083122 5.272733 6.044751 1.783486 1.797045 0.000000 2.134487 3.436732 5.160832 4.172585 6.485464 5.509543 2.771548 6.790021 6.416969 1.112330 2.193985 4.322966 4.680261 7.249045 6.876277 4.704304 6.229736 3.118680 2.599145 6.300519 6.737497 7.866156 7.311745 6.028770 6.887336 0.000000 2.122695 2.724936 5.080900 4.067266 6.158182 5.876425 2.685567 6.049371 6.763081 1.111421 2.182916 4.560912 4.195976 7.024762 6.610243 5.356495 6.664760 2.449334 3.086393 5.386859 5.939490 7.073271 7.469256 6.298319 7.469273 1.811317 0.000000 3.368062 2.064586 7.051601 5.782234 8.147249 7.664242 4.601286 8.185320 8.738790 2.177894 1.103013 5.857764 5.869371 9.080169 8.360013 6.961798 8.255488 4.772930 4.886408 7.414056 8.258698 9.159492 9.541169 8.405959 9.291039 2.558411 2.520433 0.000000 2.643814 2.131145 6.293915 4.925851 7.393054 6.744075 4.050061 7.707267 7.992167 2.167018 1.110407 4.689443 5.100902 8.324598 7.424611 6.005431 7.141203 4.616232 4.319620 6.995160 7.970098 8.658530 8.811617 7.872209 8.456685 2.509350 3.096443 1.802766 0.000000 2.315800 0.993266 5.534625 4.107840 6.252660 6.466537 3.579398 6.184184 7.763609 2.520845 1.985365 4.185232 3.750085 7.314670 6.229270 6.092292 6.859796 3.817705 4.414057 5.264944 6.551221 7.001313 8.336288 7.673641 8.487869 3.561966 2.838836 2.864716 2.446904 0.000000 1.8596078 0.3780377 0.3330519 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= 144 144 144 145 145 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5460 NPrTT= 26853 LenC2= 5038 LenP2D= 16724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.93D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -520.437059758641 -520.511603322156 -0.074543563514 -520.691204965055 -0.179601642899 -520.697726189416 -0.006521224361 -520.700755108804 -0.003028919388 -520.700774353415 -0.000019244610 -520.700779831783 -0.000005478368 -520.700778176509 0.000001655274 -520.700778264401 -0.000000087892 -520.700778317927 -0.000000053526 -520.700778333872 -0.000000015945 -520.700778336143 -0.000000002271 -520.700778336189 -0.000000000046 -520.700778336200 -0.000000000012 -520.700778336 14 5.189983320277e+02 -2.543662193546e+03 8.396772580290e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531849. IVT= 86098 IEndB= 86098 NGot= 939524096 MDV= 878646148 LenX= 878646148 LenY= 878623803 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.09369656e-01 -7.29020528e-01 4.25740902e-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 29 30 8 8 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 1 0.008858735 0.029678637 0.018515919 0.022924037 0.018224124 -0.017054873 0.003479263 -0.000370485 -0.003283473 0.012853103 -0.000647234 -0.008057241 -0.004746266 0.011740234 -0.014885755 -0.010033130 -0.011434561 -0.015434396 -0.007177260 -0.002879652 0.001346430 -0.003505369 0.012771138 0.003435263 -0.011067226 -0.007688610 0.004090392 0.014588860 -0.013594314 -0.000188298 -0.007330121 -0.005123421 0.005237974 0.001895733 -0.001411080 0.014232417 -0.002902712 0.004685539 -0.003069550 -0.003408259 -0.007296468 -0.001295445 -0.001627968 -0.001014363 0.015234126 0.009604006 0.000155383 -0.001054062 0.001244738 -0.000977445 0.015172489 -0.004638556 -0.001526421 -0.010147037 -0.005788689 -0.011257816 0.000798196 0.005377977 0.003458959 0.001438981 0.002245414 -0.002193929 -0.005052224 -0.005330430 0.004395408 0.001037000 -0.005987059 0.002807282 0.001035513 0.001149350 0.002978293 -0.005007613 -0.001110202 -0.006880953 0.001194272 -0.001680921 -0.013323802 0.001835074 0.002850045 -0.002744324 -0.010826258 0.004045164 -0.002250257 -0.003416767 -0.001871610 -0.008113133 0.012069120 -0.012910648 0.009833272 0.002099827 0.029678637 0.008667756 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -520.718392819609 -520.718533948347 -0.000141128737 -520.718532904364 0.000001043983 -520.718534951049 -0.000002046685 -520.718573272711 -0.000038321662 -520.718573399135 -0.000000126425 -520.718573403294 -0.000000004159 -520.718573426785 -0.000000023491 -520.718573427836 -0.000000001051 -520.718573427863 -0.000000000027 -520.718573427879 -0.000000000016 -520.718573428 11 5.180904421339e+02 -2.515585868873e+03 8.263118366600e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531849. IVT= 86098 IEndB= 86098 NGot= 939524096 MDV= 878646148 LenX= 878646148 LenY= 878623803 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= 11026 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 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 -18.767561 -18.744699 -13.986495 -9.945300 -9.940677 -9.939213 -9.919637 -9.918091 -9.918081 -9.883106 -9.881950 -0.939223 -0.909220 -0.834018 -0.699370 -0.686125 -0.663951 -0.626332 -0.562592 -0.558986 -0.543374 -0.504982 -0.452619 -0.442169 -0.433015 -0.426616 -0.406515 -0.396250 -0.389818 -0.377515 -0.366654 -0.357709 -0.343050 -0.333942 -0.330309 -0.317106 -0.310733 -0.307448 -0.292350 -0.288398 -0.274781 -0.266974 -0.211787 -0.207056 -0.160224 0.034823 0.079137 0.082508 0.085529 0.095439 0.099707 0.104487 0.117607 0.120899 0.124641 0.132148 0.140698 0.148796 0.155067 0.156195 0.165671 0.167387 0.175816 0.177161 0.180861 0.187189 0.188507 0.196829 0.200820 0.205574 0.213262 0.218850 0.230417 0.234703 0.264142 0.269093 0.275338 0.292173 0.298189 0.303733 0.315175 0.322118 0.335160 0.337689 0.346896 0.352040 0.373218 0.382968 0.402270 0.414932 0.429095 0.448100 0.451551 0.460982 0.485516 0.491795 0.504131 0.536136 0.648533 0.660617 0.722282 0.756401 0.783900 0.799187 0.843549 0.861264 0.872559 0.884608 0.902224 0.903466 0.929608 0.941598 0.964089 0.968849 0.977269 1.015649 1.026744 1.044235 1.053767 1.066373 1.086327 1.089011 1.095779 1.107590 1.117595 1.123578 1.148928 1.179688 1.192269 1.216624 1.236007 1.294684 1.363778 1.386519 1.508692 1.640583 1.738693 22.466786 22.501378 22.538258 22.554811 22.583717 22.629234 22.643554 22.648744 31.537445 41.488157 41.524285 29.118359 29.119237 22.049917 15.958803 15.958856 15.959276 15.959302 15.957555 15.959361 15.957139 15.957119 2.423202 2.594854 1.726268 1.547166 1.392734 1.582734 1.591873 1.543860 1.411878 1.525434 1.357707 1.279948 1.303952 1.248095 1.146563 1.294891 1.101989 1.164703 1.130669 1.242667 1.416223 1.166684 1.152125 1.357072 1.216016 1.227235 1.164147 1.318245 1.303588 2.003270 2.073502 2.149040 2.225268 1.706693 1.859473 1.306618 1.111664 1.017945 1.406600 1.423732 1.415331 1.283032 1.260599 1.472906 1.356225 1.301870 1.448820 1.371562 1.174104 1.140753 1.082355 0.981195 1.179436 1.396540 1.242909 1.043846 1.354627 1.338871 1.267647 1.333780 1.354432 1.500734 1.542548 1.239771 1.356770 1.333412 1.241228 1.479580 1.511357 1.405075 1.720607 1.657372 1.848818 1.953455 2.122771 2.227884 2.280332 2.287663 1.914215 1.953905 1.900478 2.145917 2.574410 2.057843 2.015523 2.073725 1.822949 2.409227 2.333856 2.563281 2.389817 2.472636 2.450843 2.935070 2.932071 2.734699 2.993865 2.954488 3.038874 2.932051 2.920552 2.801556 2.952630 2.791510 2.594086 2.750283 2.676462 2.666598 2.649995 2.623833 2.618950 2.604143 2.614284 2.579761 2.708298 2.588474 2.687696 2.691228 2.769219 2.922200 2.884687 2.710637 2.874014 3.954969 4.731211 5.083644 57.403536 57.404556 57.406969 57.410980 57.382654 57.379630 57.382888 57.383577 80.072428 105.853016 105.847131 5.180904421339D+02 PT2091.600S Fri Jun 2 00:05:14 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 28 29 30 O O 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 H -0.278869 -0.436978 -0.050232 -0.372149 -0.320296 -0.322467 -0.299515 -0.745598 -0.742683 -0.243127 -0.346668 0.189110 0.242992 0.230675 0.180264 0.212940 0.184148 0.208188 0.201403 0.226418 0.234900 0.219567 0.223992 0.235346 0.216184 0.177514 0.207215 0.211609 0.201845 0.354272 0.00000 -9.93921 -9.91964 -9.91809 -9.91808 -9.88311 -9.88195 -0.93922 -0.90922 -0.83402 -0.69937 -0.68613 -0.66395 -0.62633 -0.56259 -0.55899 -0.54337 -0.50498 -0.45262 -0.44217 -0.43302 -0.42662 -0.40651 -0.39625 -0.38982 -0.37752 -0.36665 -0.35771 -0.34305 -0.33394 -0.33031 -0.31711 -0.31073 -0.30745 -0.29235 -0.28840 -0.27478 -0.26697 -0.21179 -0.20706 -0.16022 0.03482 0.07914 0.08251 0.08553 0.09544 0.09971 0.10449 0.11761 0.12090 0.12464 0.13215 0.14070 0.14880 0.15507 0.15619 0.16567 0.16739 0.17582 0.17716 0.18086 0.18719 0.18851 0.19683 0.20082 0.20557 0.21326 0.21885 0.23042 0.23470 0.26414 0.26909 0.27534 0.29217 0.29819 0.30373 0.31517 0.32212 0.33516 0.33769 0.34690 0.35204 0.37322 0.38297 0.40227 0.41493 0.42910 0.44810 0.45155 0.46098 0.48552 0.49180 0.50413 0.53614 0.64853 0.66062 0.72228 0.75640 0.78390 0.79919 0.84355 0.86126 0.87256 0.88461 0.90222 0.90347 0.92961 0.94160 0.96409 0.96885 0.97727 1.01565 1.02674 1.04424 1.05377 1.06637 1.08633 1.08901 1.09578 1.10759 1.11760 1.12358 1.14893 1.17969 1.19227 1.21662 1.23601 1.29468 1.36378 1.38652 1.50869 1.64058 1.73869 22.46679 22.50138 22.53826 22.55481 22.58372 22.62923 22.64355 22.64874 31.53744 41.48816 41.52429 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 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 -18.76756 -18.74470 -13.98650 -9.94530 -9.94068 -9.93921 -9.91964 -9.91809 -9.91808 -9.88311 -9.88195 -0.93922 -0.90922 -0.83402 -0.69937 -0.68613 -0.66395 -0.62633 -0.56259 -0.55899 -0.54337 -0.50498 -0.45262 -0.44217 -0.43302 -0.42662 -0.40651 -0.39625 -0.38982 -0.37752 -0.36665 -0.35771 -0.34305 -0.33394 -0.33031 -0.31711 -0.31073 -0.30745 -0.29235 -0.28840 -0.27478 -0.26697 -0.21179 -0.20706 -0.16022 0.03482 0.07914 0.08251 0.08553 0.09544 0.09971 0.10449 0.11761 0.12090 0.12464 0.13215 0.14070 0.14880 0.15507 0.15619 0.16567 0.16739 0.17582 0.17716 0.18086 0.18719 0.18851 0.19683 0.20082 0.20557 0.21326 0.21885 0.23042 0.23470 0.26414 0.26909 0.27534 0.29217 0.29819 0.30373 0.31517 0.32212 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-0.92067 0.80743 0.72658 0.11655 0.38963 -0.06854 0.19916 -0.27368 0.00295 -0.09587 -0.11746 0.04610 -0.08926 -0.04964 0.14467 -0.05136 -0.04696 0.15713 -0.05728 0.05916 0.13275 -0.01557 0.00715 0.01272 -0.00394 -0.01050 -0.00712 0.00594 -0.00879 -0.00324 -0.05232 -0.00218 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13237 0.85943 0.93973 0.91714 0.94681 1.30940 1.15800 0.17536 0.46258 0.40275 1.13236 0.85950 0.94734 0.90629 1.12861 0.99533 1.31068 0.36797 0.29259 0.50812 1.15939 0.83095 0.82682 0.75634 0.88935 0.89898 1.22219 0.05718 0.04209 0.42940 1.17432 0.81418 0.73280 0.63812 0.79879 0.93895 0.89851 0.03332 0.19089 0.16284 1.17436 0.81427 0.73447 0.61351 0.87833 0.83398 0.90845 0.15226 0.05269 0.16166 1.17437 0.81426 0.73470 0.61513 0.90642 0.81781 0.89440 0.12354 0.08433 0.16346 1.17446 0.81412 0.75136 0.59179 0.72524 0.94679 0.89878 0.01148 0.19115 0.14415 1.17426 0.81434 0.72730 0.67749 0.91502 0.88835 0.90049 0.21709 0.16456 0.19229 1.17426 0.81435 0.72716 0.67508 0.89524 0.90692 0.90192 0.17714 0.20802 0.19101 1.17443 0.81420 0.74910 0.58932 0.78697 0.93227 0.86486 0.01947 0.19327 0.11933 1.17440 0.81424 0.74465 0.60456 0.92203 0.72520 0.94163 0.14468 0.05228 0.19459 0.51190 0.27450 0.51634 0.26807 0.51802 0.27721 0.51288 0.29810 0.51807 0.27585 0.51249 0.29712 0.51359 0.27930 0.51585 0.29282 0.51241 0.27794 0.50911 0.26424 0.50939 0.28316 0.51237 0.27884 0.50903 0.26548 0.50941 0.28326 0.51261 0.30134 0.51211 0.28134 0.51492 0.27845 0.51247 0.28736 0.48146 0.16793 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O 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 H -0.303582 -0.448793 -0.112685 -0.382713 -0.323977 -0.328411 -0.249328 -0.671196 -0.671096 -0.243231 -0.318259 0.213601 0.215592 0.204767 0.189020 0.206083 0.190389 0.207110 0.191327 0.209652 0.226656 0.207449 0.208792 0.225491 0.207328 0.186056 0.206545 0.206633 0.200168 0.350612 0.00000 -1.00592605e+00 -7.16960578e-01 -1.31704108e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5568 -1.8223 -0.3348 3.1576 -79.5674 -68.3888 -70.3347 -9.9563 -4.9457 0.8131 -6.8038 4.3748 2.4289 -9.9563 -4.9457 0.8131 -55.8316 1.2214 -15.6976 -2.1870 -46.0455 -14.9729 10.1727 1.8036 -2.7027 2.3115 -3762.1253 -723.3214 -219.9369 -281.7858 -84.9324 -30.2900 11.1487 -13.1503 6.3184 -729.2910 -618.7164 -162.6209 -4.5082 -5.7268 -7.8622 0 -520.7185734 6.796E-9 2.389E-5 -5.058434,3.2525892,1.8058448,-7.4022975,-3.6770388,0.604499 C01 [X(C8H19N1O2)] -1.005926 -0.7169606 -0.1317041 @ 0.000018432 0.000057092 0.000040675 0.000011425 0.000049511 -0.000004890 0.000044120 0.000004358 -0.000034840 0.000027891 -0.000008775 0.000072723 -0.000015072 0.000057043 -0.000007730 -0.000040591 -0.000020193 -0.000057810 -0.000078759 -0.000008756 0.000001265 -0.000011067 -0.000023362 0.000007624 0.000010152 0.000020794 0.000028006 0.000054507 -0.000035213 -0.000002077 -0.000013618 -0.000077896 -0.000018338 0.000000794 -0.000003075 -0.000016661 -0.000012684 -0.000025866 -0.000013469 0.000025892 -0.000003317 -0.000006124 -0.000008627 0.000002911 -0.000008094 0.000022460 0.000009626 0.000010535 -0.000000626 0.000003961 0.000021660 0.000003566 -0.000002413 0.000004324 0.000006427 -0.000004918 -0.000011801 -0.000007395 0.000001741 -0.000018494 -0.000001841 0.000006032 -0.000008473 0.000010200 -0.000006878 -0.000006280 -0.000002320 -0.000013339 0.000005106 -0.000004162 0.000000810 0.000005580 0.000012591 0.000010709 0.000005735 -0.000016677 0.000008028 -0.000004960 -0.000011394 -0.000005076 -0.000006532 -0.000001908 0.000011270 0.000013916 -0.000008872 0.000003484 0.000006271 -0.000012846 -0.000008292 0.000003154 142.09109999999998 AuxInfo=1/0/N:8,9,5,6,4,11,7,10,3,2,1/E:(1,2)(3,4)/rA:30OONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;s1;s2s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000067327 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:8,9,5,6,4,11,7,10,3,2,1/E:(1,2)(3,4)/rA:30OONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;s1;s2s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28649.inp" -scrdir="/scratch/" chk=000067327-Freq.chk nprocshared=8 mem=31GB #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 000067327 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 16 16 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 1 15.9949146 15.9949146 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 1.0078250 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000111 0.000033 0.013870 0.004962 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.002692e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 650.4650103565 148 340 148 45 45 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:8,9,5,6,4,11,7,10,3,2,1/E:(1,2)(3,4)/rA:30OONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;s1;s2s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.812644 0.000000 3.743463 6.306419 0.000000 2.422480 4.906486 1.484876 0.000000 4.848808 7.116212 1.486860 2.485477 0.000000 4.434680 7.181488 1.488336 2.472402 2.486255 0.000000 1.469838 4.141991 2.482378 1.535362 3.723634 3.242284 0.000000 5.141178 7.017324 2.521626 3.155297 1.540440 3.818781 4.086108 0.000000 5.653717 8.422685 2.527936 3.804431 3.176980 1.540842 4.313455 4.315800 0.000000 1.471285 2.465443 4.932816 3.771310 6.106616 5.551452 2.455851 6.248686 6.584836 0.000000 2.389793 1.465237 6.127185 4.793283 7.189356 6.760692 3.743947 7.301389 7.927422 1.529830 0.000000 2.580214 4.995407 2.171097 1.115142 3.079154 2.602497 2.171192 4.012395 4.115554 4.004005 4.810366 0.000000 2.690458 4.643949 2.127546 1.104226 2.514340 3.377390 2.155524 2.750138 4.639835 4.035692 4.864963 1.780457 0.000000 5.773464 8.157836 2.104782 3.403408 1.105140 2.546558 4.542216 2.161487 2.727354 6.983033 8.143988 3.908608 3.593555 0.000000 5.050918 7.159004 2.164144 2.705459 1.119871 2.938468 4.170860 2.189656 3.876792 6.431047 7.335330 2.955640 2.557134 1.781615 0.000000 3.913230 6.711483 2.106178 2.514684 3.402180 1.106370 2.865003 4.617140 2.163478 4.903784 6.102527 2.451307 3.587072 3.619967 3.790770 0.000000 4.987674 7.638071 2.163423 2.937569 2.692511 1.119990 3.994995 4.203614 2.190074 6.228188 7.287520 2.713307 3.710277 2.669837 2.732983 1.780632 0.000000 2.132231 4.306409 2.780566 2.180966 3.822900 3.781546 1.110363 3.791024 4.588517 2.699301 4.057018 3.092212 2.462028 4.619157 4.456733 3.592593 4.655681 0.000000 2.122076 4.846870 2.710282 2.192320 4.148850 2.968979 1.111903 4.730343 3.861453 2.749232 4.138287 2.585126 3.088591 4.766063 4.678264 2.306774 3.823166 1.799687 0.000000 4.536790 6.102420 2.824431 2.905131 2.205392 4.274952 3.719474 1.105373 5.023132 5.617407 6.535255 3.784392 2.181332 3.098636 2.575894 4.887299 4.674526 3.379538 4.568514 0.000000 5.358344 7.290098 2.775200 3.574152 2.181601 3.991257 4.160268 1.103894 4.172473 6.280088 7.468024 4.562849 3.357734 2.501044 3.106311 4.739221 4.601121 3.641566 4.677289 1.786599 0.000000 6.146896 7.865237 3.472904 4.130150 2.188467 4.631991 5.161256 1.106128 5.022808 7.283471 8.262997 4.872392 3.622793 2.502174 2.508163 5.527978 4.841835 4.875444 5.818267 1.784109 1.796885 0.000000 6.364349 9.056525 2.839266 4.279827 2.941307 2.206627 4.994402 3.994809 1.105012 7.370614 8.699589 4.665233 4.925561 2.153472 3.651165 3.100885 2.572099 5.147529 4.721639 4.881083 3.854795 4.497936 0.000000 5.521277 8.246954 2.776814 3.966388 3.593941 2.182413 4.112483 4.425609 1.103965 6.253616 7.691084 4.476013 4.800342 3.266197 4.479946 2.509904 3.107316 4.186836 3.573451 5.072347 4.029278 5.230952 1.785771 0.000000 6.307014 9.114727 3.477344 4.610897 4.150823 2.188225 5.062206 5.382228 1.106166 7.189581 8.500148 4.719684 5.525541 3.642269 4.702261 2.496849 2.512938 5.457587 4.448515 6.083122 5.272733 6.044751 1.783486 1.797045 0.000000 2.134487 3.436732 5.160832 4.172586 6.485465 5.509543 2.771547 6.790021 6.416969 1.112330 2.193986 4.322966 4.680261 7.249045 6.876277 4.704305 6.229736 3.118680 2.599146 6.300519 6.737498 7.866156 7.311746 6.028771 6.887336 0.000000 2.122695 2.724936 5.080900 4.067267 6.158182 5.876425 2.685567 6.049371 6.763082 1.111421 2.182916 4.560912 4.195976 7.024762 6.610243 5.356496 6.664760 2.449335 3.086393 5.386860 5.939491 7.073272 7.469256 6.298319 7.469273 1.811316 0.000000 3.368063 2.064585 7.051601 5.782234 8.147249 7.664241 4.601285 8.185320 8.738789 2.177894 1.103013 5.857764 5.869371 9.080169 8.360013 6.961798 8.255488 4.772930 4.886408 7.414056 8.258699 9.159491 9.541169 8.405959 9.291038 2.558411 2.520432 0.000000 2.643815 2.131145 6.293915 4.925852 7.393055 6.744075 4.050061 7.707268 7.992167 2.167018 1.110407 4.689443 5.100903 8.324598 7.424611 6.005431 7.141203 4.616232 4.319621 6.995161 7.970099 8.658531 8.811618 7.872209 8.456685 2.509350 3.096443 1.802766 0.000000 2.315800 0.993266 5.534625 4.107840 6.252661 6.466537 3.579398 6.184185 7.763609 2.520845 1.985365 4.185232 3.750085 7.314670 6.229270 6.092292 6.859796 3.817706 4.414057 5.264944 6.551222 7.001314 8.336289 7.673642 8.487869 3.561966 2.838836 2.864716 2.446904 0.000000 C8H19NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:8,9,5,6,4,11,7,10,3,2,1/E:(1,2)(3,4)/rA:30OONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;s1;s2s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8596078 0.3780377 0.3330519 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= 5460 NPrTT= 26853 LenC2= 5038 LenP2D= 16724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.93D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -520.472500886338 -520.539056580920 -0.066555694581 -520.707424256311 -0.168367675391 -520.714793182042 -0.007368925731 -520.718518240323 -0.003725058281 -520.718541525250 -0.000023284927 -520.718550573410 -0.000009048160 -520.718566881996 -0.000016308586 -520.718566998933 -0.000000116936 -520.718567048242 -0.000000049310 -520.718567064238 -0.000000015995 -520.718567066536 -0.000000002299 -520.718567066620 -0.000000000084 -520.718567066625 -0.000000000005 -520.718567067 14 5.180904786393e+02 -2.515585910821e+03 8.263118547584e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532397. IVT= 86646 IEndB= 86646 NGot= 4160749568 MDV= 4099871072 LenX= 4099871072 LenY= 4099848727 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= 11026 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749116 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62454471. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.98D-15 1.08D-09 XBig12= 9.12D+01 1.84D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.98D-15 1.08D-09 XBig12= 7.14D+00 3.52D-01. 90 vectors produced by pass 2 Test12= 4.98D-15 1.08D-09 XBig12= 1.91D-02 1.46D-02. 90 vectors produced by pass 3 Test12= 4.98D-15 1.08D-09 XBig12= 4.14D-06 1.82D-04. 34 vectors produced by pass 4 Test12= 4.98D-15 1.08D-09 XBig12= 1.49D-10 1.27D-06. 3 vectors produced by pass 5 Test12= 4.98D-15 1.08D-09 XBig12= 3.23D-15 4.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 397 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.437 0.920 102.668 -1.114 -0.881 85.744 164.731 0.668 155.802 -1.991 -3.053 139.707 (Enter /mnt/data/applications/G09/g09/l716.exe) PT727.700S Fri Jun 2 00:06:58 2017 -18.76756 -18.74470 -13.98649 -9.94530 -9.94068 -9.93921 -9.91964 -9.91809 -9.91808 -9.88311 -9.88195 -0.93922 -0.90922 -0.83402 -0.69937 -0.68612 -0.66395 -0.62633 -0.56259 -0.55899 -0.54337 -0.50498 -0.45262 -0.44217 -0.43301 -0.42662 -0.40651 -0.39625 -0.38982 -0.37751 -0.36665 -0.35771 -0.34305 -0.33394 -0.33031 -0.31711 -0.31073 -0.30745 -0.29235 -0.28840 -0.27478 -0.26697 -0.21179 -0.20706 -0.16022 0.03483 0.07914 0.08251 0.08553 0.09544 0.09971 0.10449 0.11761 0.12090 0.12464 0.13215 0.14070 0.14880 0.15507 0.15619 0.16567 0.16738 0.17582 0.17716 0.18086 0.18719 0.18850 0.19682 0.20082 0.20557 0.21326 0.21885 0.23042 0.23470 0.26414 0.26909 0.27534 0.29216 0.29819 0.30373 0.31517 0.32212 0.33516 0.33769 0.34690 0.35204 0.37322 0.38297 0.40227 0.41493 0.42909 0.44810 0.45155 0.46099 0.48551 0.49179 0.50413 0.53614 0.64853 0.66062 0.72229 0.75640 0.78391 0.79920 0.84356 0.86127 0.87256 0.88461 0.90222 0.90347 0.92961 0.94160 0.96409 0.96885 0.97727 1.01565 1.02674 1.04424 1.05376 1.06637 1.08633 1.08901 1.09578 1.10759 1.11759 1.12358 1.14893 1.17969 1.19227 1.21662 1.23600 1.29469 1.36378 1.38652 1.50870 1.64058 1.73870 22.46678 22.50138 22.53826 22.55481 22.58372 22.62923 22.64356 22.64874 31.53745 41.48816 41.52428 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O 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 H -0.303573 -0.448792 -0.112612 -0.382740 -0.323988 -0.328482 -0.249291 -0.671239 -0.671050 -0.243258 -0.318257 0.213593 0.215595 0.204769 0.189021 0.206091 0.190403 0.207091 0.191311 0.209667 0.226663 0.207461 0.208785 0.225480 0.207322 0.186060 0.206548 0.206634 0.200168 0.350618 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.303573 -0.098175 -0.112612 0.046448 0.069802 0.068012 0.149112 -0.027449 -0.029462 0.149350 0.088545 0.00000 1.02517913e+00 -6.88903270e-01 1.32802050e-01 1.24436531e+02 9.20029915e-01 1.02667528e+02 -1.11363623e+00 -8.80648796e-01 8.57435919e+01 -17.7754 -5.4012 -0.0010 -0.0007 -0.0006 8.4467 25.9728 35.8815 55.0261 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0515 35.8178 54.9422 66.3071 86.3044 107.1774 116.9930 153.2705 187.0384 206.5809 243.1161 278.7643 289.3897 329.0802 352.2330 418.2582 445.2327 473.8474 491.2401 538.3735 740.4349 792.0722 796.4107 805.0537 832.0734 871.7127 915.8076 976.0495 990.6190 1016.7889 1058.4596 1063.6786 1069.5121 1075.5398 1084.6811 1087.6425 1098.9862 1125.7509 1161.2579 1192.0920 1206.2462 1208.7003 1232.5656 1276.6481 1286.0298 1290.0755 1317.7966 1329.7089 1356.6545 1362.5040 1370.2175 1385.9015 1387.1542 1389.3510 1400.6807 1458.2160 1462.0388 1462.1774 1463.2315 1470.0636 1475.4173 1481.8794 1486.0312 1488.9025 1491.8767 2852.4391 2861.0828 2910.8878 2931.7061 2940.7671 2965.6299 2982.1941 2984.2128 2995.3912 2997.7536 3022.1904 3033.9031 3055.3798 3074.8829 3076.9659 3080.2083 3090.9201 3091.3611 3533.0274 3.8728 3.3892 2.9365 2.7677 2.0046 2.4661 2.6548 2.5431 1.6695 1.3371 1.7637 2.0401 2.1016 2.6645 2.7721 3.0434 2.5974 1.2910 2.1153 2.7138 2.7366 1.1816 1.1295 1.2167 2.0788 2.7619 1.8772 2.4567 2.4837 3.5790 2.4722 1.8362 4.1367 1.9354 2.1344 2.3722 1.9519 1.7173 1.3774 1.2006 2.0436 1.2997 1.6958 1.1139 1.2013 1.2360 1.2359 1.2216 1.3388 1.3399 1.3542 1.2556 1.2405 1.2314 1.4651 1.0822 1.0624 1.0784 1.0572 1.0601 1.0645 1.0589 1.0663 1.0772 1.0762 1.0720 1.0714 1.0700 1.0556 1.0562 1.0727 1.0357 1.0358 1.1030 1.1020 1.0872 1.0874 1.0928 1.0983 1.0981 1.0964 1.1004 1.1003 1.0651 0.0014 0.0026 0.0052 0.0072 0.0088 0.0167 0.0214 0.0352 0.0344 0.0336 0.0614 0.0934 0.1037 0.1700 0.2026 0.3137 0.3034 0.1708 0.3008 0.4634 0.8840 0.4368 0.4221 0.4646 0.8480 1.2365 0.9276 1.3789 1.4360 2.1801 1.6318 1.2240 2.7879 1.3191 1.4796 1.6534 1.3890 1.2822 1.0944 1.0053 1.7519 1.1187 1.5179 1.0696 1.1706 1.2119 1.2645 1.2726 1.4518 1.4655 1.4980 1.4209 1.4064 1.4005 1.6935 1.3559 1.3380 1.3585 1.3336 1.3498 1.3653 1.3700 1.3874 1.4070 1.4112 5.1388 5.1674 5.3416 5.3454 5.3817 5.5586 5.4269 5.4348 5.8307 5.8347 5.8508 5.8970 6.0108 6.1185 6.1255 6.1290 6.1938 6.1955 7.8329 1.8180 1.0224 1.0290 0.5809 0.2311 0.5946 0.8892 12.4823 3.3242 0.5509 0.4689 2.4004 2.3811 0.8848 3.4116 8.5870 2.4465 138.6435 47.7892 3.9039 10.4495 6.2277 3.8840 5.5506 10.4697 17.8855 0.3257 18.0537 6.3922 132.6909 27.2745 32.7799 135.2936 18.9628 2.8013 7.2156 4.0154 5.9027 7.2749 10.8870 32.5651 18.5691 19.8534 0.7174 13.2264 24.6557 9.2275 12.1019 1.7741 1.4851 8.9314 25.3374 27.6301 19.6240 0.8776 13.1794 10.8990 0.5916 5.5656 2.5604 0.1908 10.8191 8.6624 15.9886 7.9734 33.7225 168.3026 71.0175 30.8083 98.2206 27.6631 29.8428 29.4810 76.6198 65.4773 17.9611 16.9853 39.4516 44.8681 74.9797 39.5931 27.9454 55.9176 9.6114 8 8 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 1 0.00 -0.03 -0.08 0.06 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