Gaussian 09 GINC-KIMIK2077 CBGUSER 000144123 EM64L-G09RevD.01 19-Jul-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 108.0963 0 1 AuxInfo=1/0/N:8,9,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:7.3,8.3/rA:25CCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s4;s5;s2;s2;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13773.inp" -scrdir="/scratch/" chk=000144123.chk nprocshared=4 mem=3GB #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 000144123 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 6 7 4 10 11 5 12 13 5 8 9 14 15 16 17 18 19 20 21 22 23 24 25 1.543 1.543 1.5303 1.5424 1.5032 1.0952 1.0963 1.5032 1.0963 1.0952 1.3424 1.4881 1.4881 1.0957 1.0956 1.0958 1.0958 1.0959 1.0956 1.0947 1.0927 1.0948 1.0947 1.0927 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 1 1 1 4 4 10 1 1 1 5 5 12 2 2 5 3 3 4 1 1 1 14 14 15 1 1 1 17 17 18 4 4 4 20 20 21 5 5 5 23 23 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 6 7 6 7 7 4 10 11 10 11 11 5 12 13 12 13 13 5 8 8 4 9 9 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 104.1312 111.6172 110.2186 111.6249 110.2218 108.9661 103.1675 111.75 112.3168 111.6723 109.4206 108.4671 103.1639 112.318 111.7465 109.4256 111.6703 108.47 111.2852 119.4403 129.2532 111.2949 119.4295 129.2545 111.0706 111.0731 111.2865 108.0055 107.6181 107.6223 110.9468 110.948 111.8809 107.668 107.6095 107.5997 110.1793 112.7563 110.1441 107.6653 108.3283 107.6218 110.1445 112.7572 110.1814 107.6211 108.3338 107.6571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 6 7 7 7 2 2 2 6 6 6 7 7 7 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 6 6 6 1 1 10 10 11 11 1 1 12 12 13 13 2 2 8 8 2 2 2 5 5 5 3 3 3 4 4 4 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 4 10 11 4 10 11 4 10 11 5 12 13 5 12 13 5 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 5 8 5 8 5 8 4 9 4 9 4 9 3 9 3 9 20 21 22 20 21 22 23 24 25 23 24 25 -24.9523 -145.0633 92.7681 -145.5193 94.3697 -27.799 93.249 -26.862 -149.0307 24.9495 -92.7752 145.054 145.5113 27.7867 -94.3841 -93.2496 149.0258 26.855 177.9258 -61.8452 58.0438 61.848 -177.923 -58.034 -60.1177 60.1113 -179.9997 62.9942 -177.3675 -57.1925 177.3833 -62.9785 57.1966 -59.8054 59.8329 -179.9921 16.1624 -165.3654 136.3266 -45.2012 -103.5727 74.8996 -16.1582 165.3604 103.5786 -74.9028 -136.3151 45.2036 -0.0028 178.289 -178.2846 0.0073 -58.2637 -178.5786 61.1866 119.8978 -0.4171 -120.6519 -61.187 178.5783 58.2718 120.6404 0.4057 -119.9008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 150 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3680 LenP2D= 13228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.69D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00230 0.00365 0.00865 0.00924 0.00989 0.01190 0.01609 0.03258 0.04186 0.04251 0.04589 0.05132 0.05451 0.05472 0.05501 0.05582 0.05835 0.07068 0.07078 0.07125 0.07266 0.07348 0.08193 0.08393 0.08420 0.09548 0.12656 0.15231 0.15945 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16011 0.16085 0.16598 0.18824 0.23482 0.23617 0.24966 0.26932 0.27495 0.28553 0.30367 0.30572 0.31297 0.33660 0.33683 0.34093 0.34126 0.34143 0.34155 0.34167 0.34173 0.34177 0.34218 0.34229 0.34266 0.34277 0.34281 0.34398 0.34501 0.34558 0.36705 0.54566 RFO step: Lambda=-3.92421815D-08. 1 2 0.00091186 0.00000045 0.00000057 0.00000041 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 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 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 2.96611 2.96611 2.91978 2.93223 2.88455 2.09647 2.10087 2.88455 2.10087 2.09647 2.58261 2.85074 2.85074 2.09179 2.09179 2.09075 2.09138 2.09138 2.09009 2.09526 2.08580 2.09494 2.09494 2.08580 2.09526 1.80107 1.96345 1.90736 1.96345 1.90736 1.91743 1.83093 1.95053 1.94082 1.96213 1.92593 1.85543 1.83093 1.94081 1.95053 1.92593 1.96213 1.85543 1.93709 2.10443 2.24111 1.93708 2.10443 2.24111 1.93852 1.93852 1.93898 1.87903 1.88316 1.88315 1.93653 1.93653 1.93131 1.88388 1.88687 1.88687 1.93742 1.96559 1.93867 1.88029 1.85632 1.88085 1.93867 1.96559 1.93742 1.88085 1.85632 1.88029 -0.36979 -2.50061 1.71215 -2.49035 1.66202 -0.40841 1.65814 -0.47267 -2.54310 0.36979 -1.71215 2.50061 2.49035 0.40841 -1.66202 -1.65814 2.54310 0.47268 3.10883 -1.08364 1.01259 1.08363 -3.10884 -1.01260 -1.04536 1.04536 3.14159 1.11496 -3.07404 -0.97954 3.07403 -1.11496 0.97953 -1.04710 1.04709 3.14159 0.24284 -2.93180 2.36609 -0.80856 -1.84905 1.25948 -0.24285 2.93180 1.84905 -1.25949 -2.36609 0.80856 0.00000 3.10528 -3.10527 0.00000 -0.99441 -3.10439 1.06719 2.10780 -0.00219 -2.11379 -1.06721 3.10437 0.99439 2.11377 0.00217 -2.10782 0.00000 0.00000 0.00002 0.00000 0.00005 0.00000 -0.00001 0.00005 -0.00001 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00011 -0.00007 0.00016 0.00002 -0.00008 0.00016 -0.00008 0.00002 -0.00008 0.00004 0.00004 0.00002 0.00001 0.00009 0.00003 0.00003 0.00006 -0.00001 0.00008 0.00000 0.00000 0.00008 -0.00001 0.00024 -0.00013 0.00011 -0.00013 0.00011 -0.00015 -0.00003 -0.00013 0.00015 -0.00015 0.00001 0.00014 -0.00003 0.00015 -0.00013 0.00002 -0.00016 0.00014 0.00009 -0.00018 0.00010 0.00009 -0.00018 0.00010 -0.00002 -0.00002 0.00004 0.00006 -0.00003 -0.00003 -0.00002 -0.00002 0.00020 0.00000 -0.00009 -0.00009 -0.00007 -0.00001 -0.00005 -0.00001 0.00021 -0.00006 -0.00005 -0.00001 -0.00007 -0.00005 0.00021 -0.00001 0.00075 0.00103 0.00084 0.00083 0.00111 0.00091 0.00104 0.00132 0.00113 -0.00075 -0.00084 -0.00103 -0.00083 -0.00092 -0.00111 -0.00104 -0.00113 -0.00132 0.00004 0.00009 0.00007 -0.00009 -0.00004 -0.00006 -0.00002 0.00002 0.00000 -0.00018 -0.00021 -0.00020 0.00021 0.00019 0.00020 0.00002 -0.00001 0.00000 -0.00051 -0.00048 -0.00078 -0.00075 -0.00069 -0.00066 0.00051 0.00048 0.00069 0.00066 0.00078 0.00075 0.00000 0.00003 -0.00002 0.00000 0.00036 0.00043 0.00054 0.00039 0.00046 0.00057 -0.00054 -0.00042 -0.00035 -0.00057 -0.00046 -0.00039 0.00000 0.00000 0.00005 0.00001 0.00003 -0.00003 0.00002 0.00003 0.00002 -0.00003 -0.00004 0.00005 0.00005 0.00000 0.00000 -0.00006 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00004 0.00003 -0.00004 0.00003 0.00005 0.00003 0.00006 0.00005 -0.00011 -0.00005 0.00002 0.00003 0.00005 0.00006 -0.00005 -0.00011 0.00002 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00003 -0.00003 -0.00005 0.00004 0.00004 0.00004 0.00007 0.00007 -0.00010 0.00000 -0.00002 -0.00002 0.00001 -0.00005 0.00003 0.00005 -0.00007 0.00002 0.00003 -0.00005 0.00001 0.00002 -0.00007 0.00005 0.00000 0.00007 -0.00002 0.00009 0.00017 0.00007 0.00003 0.00011 0.00001 0.00000 0.00002 -0.00007 -0.00009 -0.00007 -0.00017 -0.00003 -0.00002 -0.00011 -0.00006 -0.00004 -0.00005 0.00005 0.00006 0.00005 0.00000 0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00005 0.00003 -0.00001 -0.00005 0.00004 0.00000 0.00001 0.00000 0.00004 0.00003 -0.00004 -0.00005 -0.00001 0.00001 0.00004 0.00005 -0.00004 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00062 0.00058 0.00056 0.00060 0.00056 0.00054 -0.00056 -0.00058 -0.00062 -0.00054 -0.00056 -0.00060 0.00004 0.00004 0.00015 -0.00005 0.00019 0.00000 -0.00006 0.00019 -0.00006 0.00000 -0.00012 0.00009 0.00009 0.00001 0.00001 0.00003 0.00004 0.00004 0.00004 -0.00003 0.00006 -0.00001 -0.00001 0.00006 -0.00003 0.00020 -0.00017 0.00014 -0.00017 0.00014 -0.00011 0.00000 -0.00007 0.00020 -0.00026 -0.00003 0.00016 0.00000 0.00020 -0.00007 -0.00003 -0.00026 0.00016 0.00008 -0.00021 0.00014 0.00008 -0.00022 0.00014 -0.00005 -0.00005 -0.00001 0.00010 0.00001 0.00001 0.00005 0.00005 0.00010 -0.00001 -0.00010 -0.00010 -0.00006 -0.00005 -0.00002 0.00004 0.00014 -0.00003 -0.00003 -0.00005 -0.00006 -0.00003 0.00015 0.00004 0.00075 0.00111 0.00082 0.00092 0.00128 0.00099 0.00107 0.00143 0.00114 -0.00075 -0.00082 -0.00111 -0.00092 -0.00099 -0.00128 -0.00107 -0.00114 -0.00143 -0.00001 0.00005 0.00002 -0.00004 0.00002 -0.00001 -0.00003 0.00003 0.00000 -0.00022 -0.00017 -0.00020 0.00016 0.00022 0.00019 -0.00003 0.00003 0.00000 -0.00050 -0.00049 -0.00074 -0.00072 -0.00073 -0.00071 0.00051 0.00049 0.00073 0.00071 0.00074 0.00072 0.00000 0.00001 -0.00001 0.00000 0.00098 0.00101 0.00110 0.00099 0.00102 0.00111 -0.00109 -0.00100 -0.00097 -0.00111 -0.00102 -0.00099 2.96614 2.96614 2.91994 2.93218 2.88474 2.09646 2.10081 2.88474 2.10081 2.09646 2.58249 2.85083 2.85083 2.09180 2.09180 2.09078 2.09142 2.09142 2.09013 2.09523 2.08586 2.09494 2.09494 2.08586 2.09523 1.80127 1.96328 1.90750 1.96328 1.90750 1.91732 1.83093 1.95046 1.94102 1.96187 1.92590 1.85559 1.83093 1.94102 1.95046 1.92590 1.96187 1.85559 1.93716 2.10422 2.24124 1.93716 2.10422 2.24124 1.93847 1.93847 1.93897 1.87913 1.88316 1.88316 1.93658 1.93658 1.93141 1.88387 1.88677 1.88677 1.93736 1.96554 1.93864 1.88033 1.85646 1.88082 1.93864 1.96554 1.93736 1.88082 1.85646 1.88033 -0.36904 -2.49950 1.71297 -2.48943 1.66329 -0.40742 1.65921 -0.47124 -2.54196 0.36904 -1.71297 2.49950 2.48943 0.40742 -1.66330 -1.65921 2.54196 0.47124 3.10881 -1.08359 1.01261 1.08359 -3.10882 -1.01261 -1.04539 1.04539 3.14159 1.11474 -3.07420 -0.97973 3.07419 -1.11474 0.97972 -1.04713 1.04712 3.14159 0.24234 -2.93229 2.36535 -0.80928 -1.84978 1.25877 -0.24234 2.93229 1.84978 -1.25878 -2.36535 0.80928 0.00000 3.10528 -3.10528 0.00000 -0.99343 -3.10339 1.06829 2.10879 -0.00117 -2.11267 -1.06831 3.10337 0.99342 2.11265 0.00115 -2.10880 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000011 0.003495 0.000912 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.479798e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 6 7 4 10 11 5 12 13 5 8 9 14 15 16 17 18 19 20 21 22 23 24 25 1.5696 1.5696 1.5451 1.5517 1.5264 1.1094 1.1117 1.5264 1.1117 1.1094 1.3667 1.5085 1.5085 1.1069 1.1069 1.1064 1.1067 1.1067 1.106 1.1088 1.1038 1.1086 1.1086 1.1038 1.1088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 1 1 1 4 4 10 1 1 1 5 5 12 2 2 5 3 3 4 1 1 1 14 14 15 1 1 1 17 17 18 4 4 4 20 20 21 5 5 5 23 23 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 6 7 6 7 7 4 10 11 10 11 11 5 12 13 12 13 13 5 8 8 4 9 9 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 103.1935 112.4976 109.2837 112.4977 109.2837 109.8607 104.9044 111.7572 111.2005 112.4218 110.3476 106.3084 104.9044 111.2004 111.7572 110.3475 112.4219 106.3084 110.9868 120.5752 128.4059 110.9868 120.5752 128.4059 111.0689 111.0689 111.0952 107.6604 107.8969 107.8968 110.9549 110.9548 110.6557 107.9383 108.1097 108.1097 111.006 112.62 111.0775 107.7325 106.3593 107.7646 111.0776 112.62 111.006 107.7646 106.3592 107.7326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 3 3 6 6 6 7 7 7 2 2 2 6 6 6 7 7 7 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 6 6 6 1 1 10 10 11 11 1 1 12 12 13 13 2 2 8 8 2 2 2 5 5 5 3 3 3 4 4 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 4 10 11 4 10 11 4 10 11 5 12 13 5 12 13 5 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 5 8 5 8 5 8 4 9 4 9 4 9 3 9 3 9 20 21 22 20 21 22 23 24 25 23 24 -21.1876 -143.2743 98.0991 -142.6868 95.2266 -23.4001 95.0044 -27.0823 -145.7089 21.1876 -98.099 143.2744 142.6868 23.4002 -95.2265 -95.0044 145.709 27.0824 178.1228 -62.0879 58.0174 62.0875 -178.1231 -58.0178 -59.8949 59.8945 179.9998 63.8825 -176.1293 -56.1234 176.129 -63.8828 56.1231 -59.9942 59.994 179.9999 13.9139 -167.98 135.5668 -46.3272 -105.943 72.1631 -13.914 167.9799 105.9428 -72.1633 -135.5669 46.327 0.0001 177.9192 -177.919 0.0001 -56.9755 -177.8686 61.1457 120.7678 -0.1253 -121.111 -61.1468 177.8676 56.9744 121.1099 0.1242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 108.0963 AuxInfo=1/0/N:8,9,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:7.3,8.3/rA:25CCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s4;s5;s2;s2;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.543036 0.000000 1.542996 2.434000 0.000000 2.386918 1.503213 2.351036 0.000000 2.386826 2.350900 1.503213 1.342400 0.000000 1.530319 2.542181 2.542265 3.687585 3.687540 0.000000 1.542402 2.530814 2.530831 3.213509 3.213472 2.501031 0.000000 3.793795 2.583230 3.811073 1.488103 2.558219 5.038475 4.430026 0.000000 3.793607 3.810938 2.583065 2.558208 1.488075 5.038370 4.429869 3.225600 0.000000 2.198357 1.095175 3.343268 2.162174 3.190267 3.097194 2.581217 2.796667 4.587312 0.000000 2.206261 1.096310 2.978457 2.134821 2.964257 2.620304 3.442784 2.967491 4.355303 1.778185 0.000000 2.206248 2.978536 1.096319 2.964491 2.134890 2.620405 3.442793 4.355521 2.967405 4.009919 3.151000 0.000000 2.198326 3.343260 1.095237 3.190352 2.162195 3.097396 2.581173 4.587385 2.796451 4.099400 4.009884 1.778275 0.000000 2.178982 3.499712 2.816616 4.477448 4.203250 1.095660 2.751387 5.904687 5.398666 4.042293 3.680527 2.821437 3.012283 0.000000 2.178941 2.816471 3.499691 4.203172 4.477281 1.095565 2.751334 5.398683 5.904467 3.012007 2.821339 3.680539 4.042367 1.772800 0.000000 2.181776 2.789769 2.789817 3.822546 3.822482 1.095783 3.471445 5.106128 5.106019 3.531202 2.459587 2.459673 3.531387 1.768612 1.768582 0.000000 2.188204 2.808266 3.491791 3.788741 4.090138 2.750327 1.095797 4.827972 5.386495 2.470461 3.612580 4.315710 3.654516 3.101045 2.545573 3.764605 0.000000 2.188315 3.491911 2.808246 4.090214 3.788671 2.750621 1.095924 5.386661 4.827669 3.654713 4.315867 3.612556 2.470280 2.545858 3.101361 3.764841 1.769400 0.000000 2.199757 2.775823 2.775894 2.994513 2.994525 3.473330 1.095614 4.014464 4.014371 2.720742 3.837898 3.837968 2.720732 3.766234 3.766131 4.340981 1.768489 1.768480 0.000000 4.248486 2.852766 4.368456 2.129954 3.251620 5.258070 5.096390 1.094697 3.962715 3.076596 2.828153 4.708335 5.281985 6.218855 5.540864 5.138773 5.387841 6.081535 4.852532 0.000000 4.529829 3.519536 4.212095 2.160199 2.760376 5.840635 5.121953 1.092720 2.879290 3.825096 3.915306 4.718294 4.863038 6.619546 6.317988 5.877166 5.650529 5.984983 4.573516 1.765895 0.000000 4.096300 2.872981 4.386549 2.129614 3.255035 5.382171 4.393508 1.094832 3.969855 2.661247 3.420161 5.091420 5.058404 6.251991 5.575239 5.620226 4.612313 5.409265 3.853666 1.775047 1.765513 0.000000 4.095988 4.386274 2.872726 3.254878 2.129501 5.381976 4.393244 3.969717 1.094707 5.058211 5.091070 3.419970 2.660922 5.575148 6.251669 5.620021 5.408981 4.611864 3.853490 4.842398 3.612102 4.514100 0.000000 4.529728 4.212045 3.519423 2.760386 2.160181 5.840575 5.121876 2.879304 1.092713 4.863074 4.718153 3.915257 3.824906 6.318015 6.619382 5.877097 5.984958 5.650302 4.573482 3.607108 2.200000 3.612261 1.765399 0.000000 4.248311 4.368322 2.852619 3.251606 2.129913 5.258011 5.096247 3.962651 1.094639 5.281876 4.708108 2.828081 3.076459 5.540890 6.218679 5.138708 6.081333 5.387572 4.852449 4.496700 3.607008 4.842475 1.774960 1.765750 0.000000 2.4219273 1.2428923 1.0218418 -9.87348 -9.87347 -9.86850 -9.86742 -0.77762 -0.70114 -0.66819 -0.62515 -0.60822 -0.60073 -0.54780 -0.47560 -0.43651 -0.40993 -0.40447 -0.38075 -0.37644 -0.36023 -0.35730 -0.35463 -0.34251 -0.33162 -0.31139 -0.31034 -0.29728 -0.28562 -0.27397 -0.26274 -0.25881 -0.18088 0.01512 0.08519 0.09061 0.11424 0.12110 0.12406 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114 115 116 117 118 119 120 121 122 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 -9.89671 -9.87961 -9.87903 -9.87558 -9.87555 -9.87348 -9.87347 -9.86850 -9.86742 -0.77762 -0.70114 -0.66819 -0.62515 -0.60822 -0.60073 -0.54780 -0.47560 -0.43651 -0.40993 -0.40447 -0.38075 -0.37644 -0.36023 -0.35730 -0.35463 -0.34251 -0.33162 -0.31139 -0.31034 -0.29728 -0.28562 -0.27397 -0.26274 -0.25881 -0.18088 0.01512 0.08519 0.09061 0.11424 0.12110 0.12406 0.13527 0.14376 0.14465 0.14976 0.15428 0.16395 0.17095 0.17311 0.17706 0.18605 0.18663 0.20828 0.21715 0.22512 0.22731 0.23599 0.24599 0.24978 0.25212 0.25922 0.26529 0.27126 0.30517 0.30758 0.33066 0.34346 0.36325 0.36556 0.37362 0.38095 0.40323 0.42979 0.43534 0.44114 0.46709 0.48820 0.49479 0.50220 0.52678 0.55434 0.56264 0.59215 0.61254 0.63264 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108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 1 C 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 1.17437 0.81403 0.73006 0.45099 0.87072 0.84677 0.85788 -0.02867 -0.00516 -0.08244 1.17424 0.81409 0.72520 0.65570 0.87356 0.89875 0.92198 0.08628 0.16935 0.25901 1.17424 0.81409 0.72520 0.65571 0.87358 0.89874 0.92197 0.08628 0.16932 0.25903 1.17438 0.81396 0.75021 0.36560 0.88240 0.92063 0.78699 -0.07513 -0.05012 0.19656 1.17438 0.81396 0.75022 0.36556 0.88240 0.92063 0.78699 -0.07510 -0.05013 0.19655 1.17424 0.81424 0.72689 0.70438 0.89619 0.92113 0.90330 0.18805 0.23870 0.21112 1.17425 0.81423 0.72739 0.69179 0.92069 0.91956 0.87468 0.23732 0.24853 0.15144 1.17415 0.81429 0.72515 0.70504 0.91199 0.91928 0.92410 0.19332 0.23136 0.22742 1.17415 0.81429 0.72516 0.70497 0.91201 0.91930 0.92415 0.19333 0.23135 0.22742 0.51860 0.27094 0.51725 0.26295 0.51724 0.26295 0.51858 0.27099 0.51611 0.27256 0.51614 0.27248 0.51626 0.26962 0.51593 0.27295 0.51588 0.27305 0.51472 0.25232 0.51355 0.26154 0.51612 0.26010 0.51335 0.25854 0.51340 0.25844 0.51612 0.26010 0.51357 0.26149 0.1458 -0.0001 0.0381 0.1507 -57.6232 -56.1156 -57.9573 0.0003 0.1093 0.0000 -0.3912 1.1165 -0.7253 0.0003 0.1093 0.0000 9.5976 -0.0012 5.0442 0.5172 -0.0009 -1.2083 2.1136 0.0005 -0.4024 -0.0003 -1097.0625 -516.6783 -258.7747 0.0043 7.9174 -0.0034 -0.0026 -1.7018 -0.0016 -266.4770 -232.6477 -120.7221 0.0010 5.1466 -0.0018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:8,9,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:7.3,8.3/rA:25CCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s4;s5;s2;s2;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.569595 0.000000 1.569596 2.460053 0.000000 2.454815 1.526438 2.385804 0.000000 2.454816 2.385804 1.526438 1.366657 0.000000 1.545083 2.589761 2.589762 3.752734 3.752735 0.000000 1.551670 2.545571 2.545571 3.289636 3.289636 2.534553 0.000000 3.888142 2.635971 3.862806 1.508545 2.589399 5.125371 4.548663 0.000000 3.888142 3.862807 2.635971 2.589399 1.508545 5.125372 4.548662 3.240959 0.000000 2.232784 1.109402 3.375243 2.202864 3.240019 3.159554 2.595345 2.877638 4.654880 0.000000 2.227480 1.111735 3.047008 2.178556 3.035994 2.639031 3.449407 3.021311 4.442010 1.777471 0.000000 2.227479 3.047006 1.111735 3.035992 2.178555 2.639032 3.449407 4.442007 3.021313 4.083265 3.271596 0.000000 2.232784 3.375244 1.109402 3.240020 2.202865 3.159554 2.595346 4.654881 2.877639 4.130600 4.083266 1.777471 0.000000 2.200510 3.554433 2.870092 4.555643 4.279184 1.106929 2.790383 6.005247 5.501891 4.109003 3.715540 2.821044 3.082490 0.000000 2.200510 2.870094 3.554435 4.279186 4.555645 1.106929 2.790380 5.501893 6.005249 3.082494 2.821048 3.715541 4.109001 1.787184 0.000000 2.200427 2.837975 2.837979 3.865439 3.865441 1.106378 3.508736 5.160343 5.160348 3.597918 2.491850 2.491855 3.597922 1.789431 1.789431 0.000000 2.204719 2.827589 3.521188 3.868406 4.172635 2.791135 1.106713 4.954610 5.509035 2.484689 3.603733 4.340859 3.683404 3.147174 2.589521 3.811647 0.000000 2.204718 3.521187 2.827591 4.172636 3.868408 2.791132 1.106713 5.509037 4.954611 3.683403 4.340857 3.603734 2.484692 2.589521 3.147166 3.811647 1.789999 0.000000 2.200398 2.758470 2.758468 3.040248 3.040247 3.503643 1.106027 4.112882 4.112878 2.702605 3.828044 3.828042 2.702603 3.808155 3.808154 4.367520 1.791389 1.791389 0.000000 4.343582 2.917419 4.443042 2.168923 3.307951 5.339722 5.208200 1.108766 4.002901 3.162318 2.889309 4.825121 5.371686 6.314457 5.631566 5.191130 5.501925 6.200155 4.944845 0.000000 4.626664 3.575307 4.257358 2.185138 2.782566 5.923636 5.254208 1.103760 2.873392 3.913049 3.978642 4.788968 4.927679 6.716329 6.420907 5.920010 5.792907 6.119230 4.694227 1.786933 0.000000 4.227617 2.947408 4.465362 2.169691 3.310382 5.516074 4.554828 1.108595 4.006629 2.763637 3.479704 5.203130 5.150826 6.401933 5.728020 5.720035 4.785068 5.575332 3.993078 1.775039 1.787160 0.000000 4.227621 4.465361 2.947417 3.310377 2.169692 5.516083 4.554828 4.006620 1.108595 5.150819 5.203133 3.479719 2.763650 5.728028 6.401939 5.720049 5.575329 4.785074 3.993070 4.901973 3.623088 4.573971 0.000000 4.626664 4.257357 3.575306 2.782564 2.185137 5.923634 5.254212 2.873391 1.103759 4.927678 4.788965 3.978637 3.913053 6.420903 6.716330 5.920007 6.119232 5.792914 4.694233 3.620185 2.171609 3.623102 1.787159 0.000000 4.343579 4.443046 2.917413 3.307956 2.168923 5.339720 5.208192 4.002911 1.108766 5.371689 4.825131 2.889306 3.162305 5.631556 6.314458 5.191136 6.200148 5.501916 4.944835 4.564666 3.620201 4.901988 1.775038 1.786933 0.000000 2.3813042 1.1921413 0.9831390 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3672 LenP2D= 13139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.83D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -351.750177263350 -351.846230417799 -0.096053154449 -352.039229450269 -0.192999032470 -352.039747726677 -0.000518276408 -352.041238168504 -0.001490441827 -352.041240777172 -0.000002608668 -352.041241748089 -0.000000970917 -352.041385518776 -0.000143770687 -352.041385658199 -0.000000139422 -352.041385619099 0.000000039100 -352.041385685803 -0.000000066704 -352.041385686918 -0.000000001115 -352.041385686983 -0.000000000065 -352.041385686985 -0.000000000001 -352.041385687 14 3.506336610269e+02 -1.766269362270e+03 5.885446660763e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29232792. IVT= 64716 IEndB= 64716 NGot= 402653184 MDV= 374437213 LenX= 374437213 LenY= 374421888 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.73500014e-02 -3.27507084e-05 1.50017666e-02 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 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017057247 -0.000025831 0.003494025 0.001784605 0.001944785 -0.004783809 0.001773511 -0.001936016 -0.004806771 0.006201718 -0.014518638 -0.001014474 0.006216408 0.014546319 -0.001018909 -0.002760235 0.000060622 0.000890465 0.001556575 0.000071718 0.000292651 0.004242366 0.003415721 -0.000434892 0.004285017 -0.003478204 -0.000396148 -0.003042702 -0.008097962 -0.002686984 -0.003725347 -0.004646538 0.007521422 -0.003719872 0.004644814 0.007512656 -0.003031782 0.008071852 -0.002656542 -0.004816632 0.005475192 -0.001206883 -0.004846918 -0.005525622 -0.001216424 0.002026889 -0.000002421 0.006718647 -0.003975374 -0.005760477 -0.000915894 -0.003937036 0.005695382 -0.000890727 0.006470193 -0.000006714 -0.003053816 0.001340231 -0.007529687 0.005185931 0.006885056 0.003239314 -0.000737298 -0.000039391 -0.007397896 -0.005103082 -0.000052691 0.007448985 -0.005163611 0.006890379 -0.003245970 -0.000744170 0.001332279 0.007557269 0.005214637 0.017057247 0.005220281 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -352.047024786421 -352.047035862478 -0.000011076057 -352.047035854935 0.000000007543 -352.047035884871 -0.000000029936 -352.047035885578 -0.000000000707 -352.047035885601 -0.000000000023 -352.047035885613 -0.000000000012 -352.047035885618 -0.000000000005 -352.047035886 8 3.500359792212e+02 -1.751491187449e+03 5.815230527898e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29231240. IVT= 64716 IEndB= 64716 NGot= 402653184 MDV= 374437213 LenX= 374437213 LenY= 374421888 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 -9.903159 -9.888020 -9.887557 -9.882158 -9.882152 -9.880463 -9.880454 -9.873995 -9.872126 -0.765547 -0.695973 -0.660762 -0.620598 -0.605537 -0.597149 -0.545590 -0.471857 -0.435210 -0.401593 -0.401340 -0.378806 -0.370509 -0.357818 -0.354202 -0.352284 -0.339857 -0.331896 -0.310538 -0.307390 -0.296946 -0.284388 -0.272381 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0.956031 1.031991 0.976742 0.984255 1.029887 0.989005 1.018690 0.981954 1.054845 1.082830 1.071051 1.319030 1.382136 1.281710 1.383107 1.331065 1.184276 1.418032 1.033617 1.016424 1.068415 1.123786 1.054267 0.991927 1.056034 0.937237 0.999246 0.793794 1.074923 1.346790 1.160847 0.816593 1.176153 1.043391 1.014297 1.211309 1.296304 1.455483 1.176423 1.439813 1.104948 1.104032 1.332301 1.005706 1.085149 1.426539 0.944539 1.660762 1.229967 2.213529 1.707212 1.857940 2.187876 1.765878 2.331933 1.903107 2.588030 1.771306 2.245381 1.776888 1.816131 2.215762 2.481035 1.878661 1.922439 2.830509 1.678245 2.050490 2.264198 2.089544 2.354139 3.033006 3.057806 3.122818 3.014685 3.037200 2.984599 3.025674 2.615841 2.543402 2.683314 2.575942 2.821514 2.630279 2.767231 2.610504 2.638150 2.754553 2.781294 2.596827 2.845445 2.743152 2.558462 2.704379 2.937967 57.412558 57.410615 57.405036 57.389988 57.395415 57.395467 57.404280 57.374453 57.394379 3.500359792212D+02 PT665.700S 2017-07-19T05:15:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C C C C C C C C C H H H H H H H H H H H H H H H H 0.371465 -0.578169 -0.578158 0.234525 0.234547 -0.778252 -0.759888 -0.826096 -0.826141 0.210460 0.219801 0.219812 0.210431 0.211335 0.211371 0.214116 0.211120 0.211075 0.232958 0.224916 0.223784 0.228115 0.228159 0.223777 0.224937 0.00000 -9.88046 -9.88045 -9.87399 -9.87213 -0.76555 -0.69597 -0.66076 -0.62060 -0.60554 -0.59715 -0.54559 -0.47186 -0.43521 -0.40159 -0.40134 -0.37881 -0.37051 -0.35782 -0.35420 -0.35228 -0.33986 -0.33190 -0.31054 -0.30739 -0.29695 -0.28439 -0.27238 -0.26588 -0.25878 -0.18046 0.00761 0.08147 0.08962 0.11181 0.11712 0.12091 0.13200 0.13880 0.14130 0.14511 0.14917 0.15902 0.16565 0.16894 0.17320 0.18228 0.18376 0.20304 0.21011 0.21573 0.22085 0.22896 0.23989 0.24352 0.24474 0.25717 0.26515 0.26802 0.30566 0.31147 0.32705 0.33925 0.35125 0.35674 0.36280 0.37221 0.39219 0.42284 0.42527 0.43179 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -9.90316 -9.88802 -9.88756 -9.88216 -9.88215 -9.88046 -9.88045 -9.87399 -9.87213 -0.76555 -0.69597 -0.66076 -0.62060 -0.60554 -0.59715 -0.54559 -0.47186 -0.43521 -0.40159 -0.40134 -0.37881 -0.37051 -0.35782 -0.35420 -0.35228 -0.33986 -0.33190 -0.31054 -0.30739 -0.29695 -0.28439 -0.27238 -0.26588 -0.25878 -0.18046 0.00761 0.08147 0.08962 0.11181 0.11712 0.12091 0.13200 0.13880 0.14130 0.14511 0.14917 0.15902 0.16565 0.16894 0.17320 0.18228 0.18376 0.20304 0.21011 0.21573 0.22085 0.22896 0.23989 0.24352 0.24474 0.25717 0.26515 0.26802 0.30566 0.31147 0.32705 0.33925 0.35125 0.35674 0.36280 0.37221 0.39219 0.42284 0.42527 0.43179 0.46223 0.47873 0.48402 0.48959 0.51120 0.53605 0.55556 0.57748 0.60084 0.61736 0.67955 0.70740 0.78243 0.80434 0.84091 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-0.75507 -0.50393 -0.15622 1.02424 -0.50384 -0.60091 0.40595 -0.51153 -1.12517 -0.10041 0.16478 0.27405 -0.25624 0.33767 -0.31574 0.20091 -0.53421 -0.22210 0.02593 0.75765 -0.35424 0.18721 -0.14842 0.33747 0.06682 -0.11975 -0.28603 0.03636 0.01790 0.04886 -0.64927 -0.51194 -0.20178 -0.29070 -0.04109 -0.03734 0.24472 0.53122 -0.54588 0.27768 -0.47277 -0.08373 -0.17147 -0.15641 -0.13821 1.11425 -0.87778 0.06361 -0.52178 -0.26116 -0.82926 -1.17629 0.92539 -0.69356 -0.57527 1.02055 0.21056 0.69382 -0.34478 0.04082 0.49523 0.39953 0.38891 0.12573 -0.16964 0.87278 0.28079 -0.05312 -0.06321 0.01469 0.06242 0.05434 -0.07047 0.00112 0.05216 -0.00762 -0.03842 1 C 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 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 1 C 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 1.17443 0.81404 0.72898 0.47131 0.85982 0.83567 0.85250 -0.02289 -0.00158 -0.06804 1.17431 0.81412 0.72304 0.67952 0.85995 0.88801 0.91387 0.09341 0.17289 0.24054 1.17431 0.81412 0.72304 0.67952 0.85995 0.88800 0.91387 0.09342 0.17289 0.24053 1.17444 0.81402 0.75035 0.39721 0.87108 0.90787 0.77935 -0.07645 -0.06061 0.20801 1.17444 0.81402 0.75035 0.39721 0.87108 0.90787 0.77935 -0.07645 -0.06061 0.20801 1.17427 0.81427 0.72542 0.71584 0.88927 0.91511 0.89642 0.18956 0.23831 0.21001 1.17429 0.81425 0.72622 0.69999 0.91437 0.91288 0.86904 0.23565 0.25129 0.15066 1.17420 0.81432 0.72264 0.72299 0.90124 0.91136 0.91682 0.19328 0.23171 0.23048 1.17420 0.81432 0.72264 0.72299 0.90124 0.91136 0.91682 0.19329 0.23171 0.23048 0.51302 0.28063 0.51123 0.27862 0.51123 0.27862 0.51302 0.28063 0.51122 0.27936 0.51122 0.27936 0.51166 0.27490 0.51177 0.28056 0.51177 0.28056 0.51062 0.25953 0.50797 0.26957 0.51165 0.26697 0.50794 0.26648 0.50794 0.26648 0.51165 0.26697 0.50797 0.26957 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 C C C C C C C C C H H H H H H H H H H H H H H H H 0.355757 -0.559651 -0.559651 0.234730 0.234730 -0.768494 -0.748640 -0.819027 -0.819027 0.206343 0.210150 0.210150 0.206343 0.209418 0.209418 0.213443 0.207675 0.207675 0.229842 0.222461 0.221372 0.225574 0.225574 0.221372 0.222461 0.00000 5.48853660e-02 1.69868337e-06 2.78997406e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1395 0.0000 0.0709 0.1565 -57.1725 -55.9369 -58.5391 -0.0001 -0.0635 0.0001 0.0436 1.2793 -1.3229 -0.0001 -0.0635 0.0001 9.8042 -0.0014 5.8279 1.2526 -0.0002 -0.5514 1.8758 -0.0007 -0.0540 -0.0001 -1142.8123 -524.3015 -263.7829 -0.0153 5.2466 -0.0145 -0.0046 -3.9946 -0.0038 -274.1082 -243.1833 -123.1643 -0.0012 3.8570 -0.0052 0 -352.0470359 4.313E-9 3.009E-5 0.0324437,0.9511014,-0.983545,-0.0000379,-0.0472187,0.0000621 C01 [X(C9H16)] 0.0548854 0.0000017 0.0278997 @ 0.000054708 0.000000170 -0.000057649 -0.000083656 -0.000054670 0.000047179 -0.000083810 0.000054523 0.000047216 0.000043385 0.000101326 -0.000016480 0.000043373 -0.000101631 -0.000016479 -0.000023797 -0.000000009 0.000023408 -0.000009736 0.000000025 0.000039392 -0.000005645 -0.000055168 0.000004679 -0.000005742 0.000055365 0.000004715 0.000012679 0.000007712 -0.000011023 0.000013741 0.000006574 -0.000002359 0.000013655 -0.000006575 -0.000002437 0.000012664 -0.000007640 -0.000011059 0.000006924 0.000008202 -0.000000401 0.000006996 -0.000008214 -0.000000462 0.000007317 0.000000024 0.000013105 -0.000006279 -0.000008962 -0.000004923 -0.000006303 0.000008991 -0.000005000 -0.000002043 0.000000046 -0.000011388 -0.000005629 0.000003712 -0.000005207 0.000011381 0.000013843 -0.000002730 0.000000013 0.000008374 -0.000012125 -0.000000071 -0.000008417 -0.000012139 0.000011456 -0.000013848 -0.000002721 -0.000005583 -0.000003753 -0.000005111 108.0963 AuxInfo=1/0/N:8,9,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:7.3,8.3/rA:25CCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s4;s5;s2;s2;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000144123 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0963 0 1 AuxInfo=1/0/N:8,9,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:7.3,8.3/rA:25CCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s4;s5;s2;s2;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14250.inp" -scrdir="/scratch/" chk=000144123-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000144123 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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| 0.000101 0.000030 0.009061 0.002716 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.296368e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 467.8851266922 122 280 122 35 35 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 25 25 25 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 0 108.0963 AuxInfo=1/0/N:8,9,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:7.3,8.3/rA:25CCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s4;s5;s2;s2;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.569595 0.000000 1.569596 2.460053 0.000000 2.454815 1.526438 2.385804 0.000000 2.454815 2.385804 1.526437 1.366657 0.000000 1.545084 2.589761 2.589762 3.752735 3.752735 0.000000 1.551670 2.545570 2.545571 3.289636 3.289636 2.534553 0.000000 3.888142 2.635971 3.862806 1.508545 2.589399 5.125371 4.548663 0.000000 3.888142 3.862806 2.635971 2.589399 1.508545 5.125373 4.548662 3.240959 0.000000 2.232784 1.109403 3.375244 2.202864 3.240019 3.159555 2.595345 2.877638 4.654880 0.000000 2.227479 1.111735 3.047008 2.178556 3.035994 2.639032 3.449406 3.021311 4.442010 1.777471 0.000000 2.227480 3.047006 1.111735 3.035992 2.178555 2.639032 3.449407 4.442006 3.021313 4.083265 3.271596 0.000000 2.232784 3.375243 1.109401 3.240019 2.202864 3.159553 2.595346 4.654881 2.877639 4.130600 4.083265 1.777470 0.000000 2.200510 3.554433 2.870092 4.555643 4.279183 1.106928 2.790384 6.005247 5.501891 4.109004 3.715540 2.821044 3.082490 0.000000 2.200510 2.870094 3.554434 4.279186 4.555644 1.106928 2.790380 5.501893 6.005249 3.082494 2.821047 3.715541 4.109001 1.787184 0.000000 2.200428 2.837975 2.837980 3.865439 3.865441 1.106379 3.508737 5.160343 5.160348 3.597919 2.491850 2.491856 3.597922 1.789431 1.789431 0.000000 2.204719 2.827590 3.521188 3.868406 4.172635 2.791135 1.106713 4.954610 5.509035 2.484690 3.603733 4.340859 3.683403 3.147174 2.589521 3.811648 0.000000 2.204719 3.521187 2.827591 4.172636 3.868407 2.791132 1.106714 5.509038 4.954612 3.683403 4.340857 3.603734 2.484692 2.589522 3.147166 3.811647 1.789999 0.000000 2.200398 2.758470 2.758467 3.040248 3.040247 3.503642 1.106027 4.112883 4.112878 2.702605 3.828043 3.828041 2.702603 3.808155 3.808153 4.367520 1.791389 1.791389 0.000000 4.343582 2.917419 4.443042 2.168923 3.307952 5.339722 5.208199 1.108766 4.002902 3.162318 2.889309 4.825121 5.371686 6.314457 5.631565 5.191130 5.501925 6.200155 4.944845 0.000000 4.626664 3.575307 4.257358 2.185137 2.782566 5.923636 5.254208 1.103760 2.873392 3.913049 3.978642 4.788968 4.927679 6.716329 6.420906 5.920010 5.792907 6.119230 4.694227 1.786934 0.000000 4.227617 2.947408 4.465363 2.169691 3.310382 5.516075 4.554828 1.108595 4.006629 2.763637 3.479704 5.203130 5.150826 6.401934 5.728020 5.720035 4.785069 5.575333 3.993079 1.775039 1.787160 0.000000 4.227620 4.465360 2.947417 3.310376 2.169692 5.516083 4.554827 4.006619 1.108595 5.150819 5.203132 3.479718 2.763650 5.728027 6.401938 5.720048 5.575328 4.785074 3.993069 4.901973 3.623087 4.573971 0.000000 4.626664 4.257356 3.575306 2.782564 2.185137 5.923634 5.254212 2.873391 1.103759 4.927678 4.788965 3.978637 3.913053 6.420902 6.716329 5.920007 6.119232 5.792914 4.694232 3.620186 2.171609 3.623102 1.787159 0.000000 4.343579 4.443045 2.917413 3.307956 2.168923 5.339721 5.208192 4.002910 1.108766 5.371689 4.825131 2.889306 3.162306 5.631556 6.314458 5.191136 6.200149 5.501917 4.944835 4.564666 3.620201 4.901988 1.775039 1.786932 0.000000 C9H16 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 0 108.0963 AuxInfo=1/0/N:8,9,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:7.3,8.3/rA:25CCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s4;s5;s2;s2;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.3813044 1.1921414 0.9831391 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= 3741 NPrTT= 18382 LenC2= 3672 LenP2D= 13139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.83D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -351.776800367168 -351.864858467149 -0.088058099981 -352.045330716826 -0.180472249677 -352.045456180591 -0.000125463765 -352.046906194905 -0.001450014313 -352.046908682370 -0.000002487465 -352.046909663301 -0.000000980932 -352.047035145507 -0.000125482206 -352.047035252841 -0.000000107334 -352.047035252884 -0.000000000043 -352.047035255904 -0.000000003020 -352.047035256021 -0.000000000117 -352.047035256021 -0.000000000001 -352.047035256028 -0.000000000007 -352.047035256 14 3.500359835993e+02 -1.751491210338e+03 5.815230647908e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29231448. IVT= 64924 IEndB= 64924 NGot= 402653184 MDV= 374437005 LenX= 374437005 LenY= 374421680 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= 7503 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29236594. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.90D-15 1.28D-09 XBig12= 1.55D+02 9.37D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.90D-15 1.28D-09 XBig12= 5.16D+01 2.90D+00. 75 vectors produced by pass 2 Test12= 3.90D-15 1.28D-09 XBig12= 7.08D-02 4.33D-02. 75 vectors produced by pass 3 Test12= 3.90D-15 1.28D-09 XBig12= 1.63D-05 6.31D-04. 28 vectors produced by pass 4 Test12= 3.90D-15 1.28D-09 XBig12= 5.93D-10 3.50D-06. 3 vectors produced by pass 5 Test12= 3.90D-15 1.28D-09 XBig12= 1.05D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 331 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.213 0.000 104.832 1.354 0.000 77.163 142.290 0.000 194.915 2.060 0.000 124.518 (Enter /mnt/data/applications/G09/g09/l716.exe) PT717.200S 2017-07-19T05:19:27.000+02:00 -9.90316 -9.88802 -9.88756 -9.88216 -9.88215 -9.88046 -9.88045 -9.87399 -9.87213 -0.76555 -0.69597 -0.66076 -0.62060 -0.60554 -0.59715 -0.54559 -0.47186 -0.43521 -0.40159 -0.40134 -0.37881 -0.37051 -0.35782 -0.35420 -0.35228 -0.33986 -0.33190 -0.31054 -0.30739 -0.29695 -0.28439 -0.27238 -0.26588 -0.25878 -0.18046 0.00761 0.08147 0.08962 0.11181 0.11712 0.12091 0.13200 0.13880 0.14130 0.14511 0.14917 0.15902 0.16565 0.16894 0.17320 0.18228 0.18376 0.20304 0.21011 0.21573 0.22085 0.22896 0.23989 0.24352 0.24474 0.25717 0.26515 0.26802 0.30566 0.31147 0.32705 0.33925 0.35125 0.35674 0.36280 0.37221 0.39219 0.42285 0.42527 0.43179 0.46223 0.47873 0.48403 0.48959 0.51120 0.53605 0.55556 0.57748 0.60084 0.61736 0.67955 0.70740 0.78243 0.80434 0.84091 0.90755 0.90965 0.95639 0.97008 0.99517 1.00314 1.05085 1.06310 1.07395 1.08220 1.10295 1.12556 1.12915 1.14969 1.16444 1.17275 1.21781 1.26395 1.29491 1.30138 1.31683 1.35686 1.42794 22.40272 22.53448 22.61491 22.64241 22.66195 22.67423 22.67902 22.70880 22.77859 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 C C C C C C C C C H H H H H H H H H H H H H H H H 0.355761 -0.559652 -0.559653 0.234730 0.234729 -0.768494 -0.748638 -0.819026 -0.819026 0.206343 0.210150 0.210150 0.206344 0.209418 0.209418 0.213442 0.207675 0.207675 0.229842 0.222460 0.221371 0.225574 0.225574 0.221371 0.222460 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 C C C C C C C C C 0.355761 -0.143159 -0.143159 0.234730 0.234729 -0.136216 -0.103445 -0.149621 -0.149621 0.00000 5.48404600e-02 -8.31414890e-08 -2.79968993e-02 1.02212906e+02 -8.45314147e-06 1.04832210e+02 1.35382156e+00 5.50475948e-06 7.71634835e+01 -18.6238 -0.0008 -0.0006 0.0005 6.9978 11.2790 72.5793 127.1116 139.8094 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 72.5789 127.1058 139.8031 155.7956 219.9227 245.0201 272.3531 276.8872 280.3935 320.4005 338.0116 406.5088 446.4107 481.8047 528.4101 577.7255 725.3683 778.5960 885.8479 889.0205 913.7714 928.8314 931.3381 952.5363 973.3697 1002.4282 1008.2866 1039.6746 1090.7010 1113.4632 1152.4410 1171.6487 1219.8453 1221.4238 1230.9530 1271.2907 1305.7463 1322.9503 1370.9713 1388.3868 1389.8617 1399.9229 1458.0366 1458.9342 1460.6289 1463.3906 1463.9752 1469.0394 1473.9846 1476.1044 1480.0240 1483.0666 1703.5587 2941.0707 2944.5261 2954.6608 2957.1059 2961.8156 2966.9870 2993.4040 2995.6583 3021.6808 3022.2884 3055.2872 3061.6000 3062.5288 3068.0578 3071.9218 3076.1892 2.5582 1.0274 2.3405 1.0319 1.1682 1.2539 2.4672 2.4109 1.4496 2.4015 2.0494 1.9628 2.2450 2.3172 3.5350 3.9512 3.1874 3.7698 1.8689 1.8853 1.7228 1.7127 1.3899 1.6572 1.3919 1.3429 1.3330 1.4620 2.1426 1.5055 1.3390 1.7618 4.1504 1.7767 2.2748 2.2384 2.2380 2.8618 1.2113 1.2124 1.3842 1.2285 1.0693 1.0721 1.0508 1.0469 1.0509 1.0497 1.0834 1.0676 1.0584 1.0562 6.9023 1.0612 1.0610 1.0385 1.0388 1.0349 1.0363 1.0978 1.0981 1.0965 1.0964 1.0995 1.0997 1.0989 1.0992 1.0976 1.0957 0.0079 0.0098 0.0270 0.0148 0.0333 0.0444 0.1078 0.1089 0.0672 0.1452 0.1380 0.1911 0.2636 0.3169 0.5815 0.7770 0.9881 1.3464 0.8641 0.8779 0.8475 0.8706 0.7103 0.8859 0.7770 0.7951 0.7985 0.9311 1.5017 1.0997 1.0478 1.4250 3.6387 1.5617 2.0308 2.1315 2.2481 2.9511 1.3415 1.3769 1.5754 1.4185 1.3393 1.3444 1.3209 1.3209 1.3271 1.3347 1.3868 1.3705 1.3660 1.3688 11.8021 5.4084 5.4200 5.3414 5.3522 5.3487 5.3748 5.7957 5.8059 5.8989 5.9006 6.0473 6.0732 6.0723 6.0963 6.1024 6.1091 0.0118 1.0410 0.0001 0.0224 0.1447 0.2872 1.4748 7.6418 0.3342 0.1191 0.3843 0.1784 0.3233 0.0006 0.0469 1.3857 0.0057 0.0732 0.3314 1.5296 0.7897 0.5518 1.3185 2.0516 4.2147 1.0359 0.1120 0.0016 3.8018 1.1065 1.0350 4.9027 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