Gaussian 09 GINC-KIMIK2074 CBGUSER 000278369 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:16,15,12,13,9,6,10,11,14,8,5,7,4,3,2,1/E:(3,4)/CRV:1.3,7.3,8.2,9.3,11.3,12.3,14.1,15.1/rA:35OO1N1CC3CC3CCC3C2CCC3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s1;s5;s5;s3s4;s8;s8;s10;s14;s14;s6;s6;s6;s8;s9;s9;s9;s10;s12;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25902.inp" -scrdir="/scratch/" chk=000278369.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278369 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 R30 R31 R32 R33 R34 1 1 2 3 4 4 4 4 5 5 6 6 6 8 8 8 9 9 9 10 10 12 12 12 13 13 13 14 14 15 15 15 16 16 7 8 7 11 5 6 7 11 9 10 17 18 19 12 13 20 21 22 23 14 24 25 26 27 28 29 30 15 16 31 32 33 34 35 1.3635 1.4877 1.2067 1.1536 1.5344 1.5342 1.5476 1.4726 1.4929 1.3391 1.0982 1.0974 1.1014 1.5176 1.5179 1.113 1.101 1.101 1.1005 1.4795 1.093 1.0965 1.1 1.0972 1.0962 1.0978 1.0989 1.497 1.3354 1.0976 1.0988 1.0996 1.078 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 7 5 5 5 6 6 7 4 4 9 4 4 4 17 17 18 1 1 2 1 1 1 12 12 13 5 5 5 21 21 22 5 5 14 8 8 8 25 25 26 8 8 8 28 28 29 10 10 15 14 14 14 31 31 32 14 14 34 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 8 6 7 11 7 11 11 9 10 10 17 18 19 18 19 19 2 4 4 12 13 20 13 20 20 21 22 23 22 23 23 14 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 16 16 31 32 33 32 33 33 34 35 35 118.0219 114.3649 108.9774 107.6964 108.012 108.7622 108.9248 114.5017 121.695 123.786 111.6322 111.9221 110.509 107.1867 107.3369 108.0475 122.9394 109.2538 127.8063 107.7683 102.1496 106.9962 114.3661 111.972 112.7152 112.1532 111.1055 112.4943 106.4886 106.6764 107.5835 124.5914 122.1987 113.2071 111.4922 111.0529 111.7897 107.2865 107.4944 107.4994 111.2844 111.4017 111.507 108.0003 107.7299 106.7021 114.2518 122.2817 123.4474 112.4913 111.2205 111.2811 107.1988 107.2639 107.1076 123.6646 123.2026 113.1317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A59 A60 3 3 11 11 4 4 15 15 -1 -2 178.8605 estimate D2E/DX2|estimate D2E/DX2 178.7697 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 8 8 7 7 7 6 6 7 7 11 11 5 5 5 7 7 7 11 11 11 5 5 6 6 11 11 4 4 4 10 10 10 4 4 9 9 1 1 1 13 13 13 20 20 20 1 1 1 12 12 12 20 20 20 5 5 24 24 10 10 10 16 16 16 10 10 15 15 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 14 14 7 7 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 2 4 12 13 20 9 10 9 10 9 10 17 18 19 17 18 19 17 18 19 1 2 1 2 1 2 21 22 23 21 22 23 14 24 14 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 15 16 15 16 31 32 33 31 32 33 34 35 34 35 1.3823 -178.8769 79.2605 -159.9325 -41.3226 159.8622 -21.5979 38.8848 -142.5753 -79.1319 99.4081 -178.76 61.0909 -59.3795 -57.2503 -177.3995 62.1301 60.825 -59.3241 -179.7945 73.4898 -106.7856 -51.2992 128.4254 -169.2703 10.4543 161.6447 -79.3016 41.3831 -16.8606 102.1931 -137.1221 -178.701 0.6532 -0.2995 179.0546 172.7478 -67.664 52.3937 59.933 179.5211 -60.4211 -69.8469 49.7412 169.7989 -177.9821 61.428 -57.6646 -61.8661 177.544 58.4514 67.5444 -53.0454 -172.138 111.4527 -70.0844 -67.9527 110.5102 -173.1976 66.5325 -52.8013 8.3598 -111.9101 128.7562 -178.181 1.4234 0.1394 179.7438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 210 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8353 LenP2D= 27423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.37D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00251 0.00297 0.00466 0.00507 0.00531 0.00580 0.00676 0.00873 0.01556 0.01747 0.02056 0.02240 0.02883 0.02949 0.03628 0.04138 0.04656 0.05062 0.05291 0.05462 0.05565 0.05632 0.05664 0.05720 0.05797 0.05836 0.06965 0.07114 0.07191 0.07239 0.07307 0.07537 0.07864 0.09380 0.13401 0.14996 0.15936 0.15959 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16008 0.16030 0.16042 0.16073 0.16106 0.16185 0.16217 0.17071 0.19075 0.19236 0.21248 0.23064 0.23889 0.24777 0.25185 0.25324 0.25972 0.27059 0.27784 0.29055 0.29363 0.30631 0.30880 0.31728 0.32308 0.33033 0.33404 0.33531 0.33586 0.33620 0.33714 0.33756 0.33761 0.33812 0.33892 0.33917 0.33951 0.33966 0.34011 0.34083 0.34218 0.34270 0.34568 0.35251 0.35877 0.36187 0.36960 0.39138 0.53196 0.58163 0.59922 0.94246 1.24541 RFO step: Lambda=-1.52941302D-07. 1 2 3 0.00205454 0.00000184 0.00000000 0.00000109 0.00000007 0.00000007 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 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.61877 2.86534 2.36019 2.25309 2.94632 2.94564 2.95169 2.80837 2.86546 2.58290 2.08472 2.08386 2.08097 2.89968 2.88949 2.09018 2.08234 2.09493 2.08901 2.80392 2.07636 2.08862 2.08429 2.08717 2.08796 2.08494 2.08635 2.87863 2.58119 2.08438 2.09349 2.09148 2.07150 2.06786 2.04170 2.01050 1.88986 1.88903 1.89366 1.88793 1.88981 1.99655 2.10373 2.18263 1.91805 1.93011 1.91675 1.88280 1.89844 1.91714 2.17390 1.91026 2.19903 1.89644 1.83423 1.86162 1.99472 1.92188 1.94749 1.93961 1.94390 1.93790 1.87516 1.89781 1.86661 2.24028 2.05761 1.98446 1.91438 1.93596 1.93004 1.88458 1.88952 1.90820 1.91478 1.93684 1.93336 1.89160 1.89196 1.89419 2.00502 2.16277 2.11457 1.94827 1.93486 1.93718 1.88615 1.89013 1.86427 2.11357 2.13112 2.03784 3.09285 3.10183 0.02016 -3.12179 1.41925 -2.72181 -0.65217 3.07883 -0.08648 0.95569 -2.20961 -1.08927 2.02861 -3.10954 1.09686 -1.02178 -0.98847 -3.06525 1.09930 1.05795 -1.01883 -3.13747 1.15612 -1.98583 -1.03739 2.10384 -3.08261 0.05862 2.78049 -1.41254 0.66567 -0.33615 1.75400 -2.45097 3.13773 -0.05094 -0.03025 3.06427 3.10989 -1.09299 1.02717 1.06793 -3.13495 -1.01479 -1.14022 0.94008 3.06024 3.12008 1.03026 -1.07503 -1.08566 3.10770 1.00242 1.10914 -0.98069 -3.08597 2.48737 -0.69769 -0.60878 2.48934 3.09112 0.98733 -1.08160 -0.00831 -2.11211 2.10215 -3.12168 -0.02010 -0.02617 3.07541 -0.00001 0.00002 0.00003 -0.00008 0.00007 0.00003 -0.00008 0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 0.00004 -0.00008 0.00003 0.00005 -0.00005 0.00001 -0.00003 0.00006 -0.00002 -0.00001 -0.00001 0.00004 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00004 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00004 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00001 -0.00006 0.00015 0.00002 -0.00002 -0.00003 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00007 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00005 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00010 0.00006 0.00008 -0.00003 0.00005 -0.00017 0.00000 0.00001 0.00001 -0.00001 0.00006 -0.00001 0.00004 0.00005 -0.00013 -0.00001 -0.00011 0.00008 0.00003 -0.00007 -0.00004 -0.00008 0.00007 0.00005 0.00006 0.00007 -0.00011 0.00004 -0.00004 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00006 0.00004 -0.00002 0.00001 -0.00002 -0.00003 0.00001 0.00002 -0.00009 0.00006 0.00052 -0.00020 0.00005 0.00028 -0.00011 -0.00009 -0.00009 -0.00008 0.00023 -0.00025 0.00006 -0.00028 0.00003 -0.00066 -0.00075 -0.00075 -0.00047 -0.00056 -0.00056 -0.00054 -0.00062 -0.00063 0.00019 0.00043 0.00003 0.00026 0.00020 0.00044 -0.00022 -0.00030 -0.00031 -0.00055 -0.00062 -0.00064 -0.00001 -0.00025 0.00033 0.00010 0.00015 0.00015 0.00014 0.00020 0.00020 0.00020 0.00004 0.00004 0.00003 -0.00009 -0.00010 -0.00011 -0.00017 -0.00017 -0.00019 0.00000 -0.00001 -0.00002 0.00068 0.00069 0.00091 0.00091 0.00010 0.00011 0.00010 0.00009 0.00010 0.00009 -0.00001 -0.00014 0.00000 -0.00013 0.00001 0.00013 0.00005 -0.00009 0.00021 0.00006 -0.00037 0.00004 -0.00008 -0.00005 0.00000 -0.00003 0.00005 -0.00005 0.00000 -0.00005 -0.00001 0.00002 -0.00002 0.00005 -0.00002 0.00000 0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00011 0.00000 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00026 0.00010 -0.00042 0.00015 0.00033 -0.00021 0.00005 -0.00021 0.00010 0.00011 -0.00008 -0.00004 0.00025 0.00010 -0.00022 -0.00002 0.00012 0.00004 -0.00015 -0.00022 0.00005 0.00015 -0.00002 -0.00006 0.00010 0.00000 -0.00008 0.00001 0.00000 0.00003 0.00005 -0.00004 0.00009 -0.00005 0.00008 -0.00005 -0.00002 -0.00007 0.00007 -0.00001 0.00018 -0.00006 -0.00003 -0.00006 -0.00003 0.00000 -0.00003 -0.00014 0.00016 0.00005 -0.00009 0.00010 -0.00008 -0.00006 0.00007 0.00002 -0.00017 0.00016 0.00028 -0.00034 -0.00001 -0.00025 -0.00293 -0.00304 -0.00283 0.00119 0.00121 0.00101 0.00103 0.00110 0.00112 -0.00027 -0.00032 -0.00043 -0.00050 -0.00055 -0.00066 -0.00038 -0.00042 -0.00054 0.00060 0.00036 0.00054 0.00030 0.00058 0.00034 -0.00024 -0.00029 -0.00028 -0.00026 -0.00031 -0.00030 0.00018 0.00002 0.00020 0.00004 0.00017 0.00011 0.00005 0.00027 0.00021 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-0.00026 0.00022 0.00080 -0.00054 0.00004 0.00003 -0.00304 -0.00313 -0.00291 0.00112 0.00145 0.00077 0.00110 0.00082 0.00115 -0.00093 -0.00106 -0.00118 -0.00097 -0.00111 -0.00123 -0.00091 -0.00105 -0.00117 0.00079 0.00079 0.00057 0.00056 0.00078 0.00078 -0.00046 -0.00059 -0.00059 -0.00080 -0.00094 -0.00094 0.00017 -0.00022 0.00053 0.00014 0.00032 0.00025 0.00019 0.00047 0.00041 0.00035 0.00023 0.00016 0.00010 -0.00022 -0.00023 -0.00018 -0.00055 -0.00056 -0.00051 -0.00039 -0.00039 -0.00035 0.00043 0.00029 0.00081 0.00067 0.00149 0.00163 0.00153 0.00164 0.00178 0.00168 -0.00004 -0.00007 -0.00019 -0.00023 2.61876 2.86542 2.36024 2.25294 2.94668 2.94573 2.95130 2.80838 2.86544 2.58285 2.08472 2.08382 2.08100 2.89965 2.88947 2.09013 2.08235 2.09497 2.08891 2.80397 2.07632 2.08863 2.08432 2.08712 2.08799 2.08494 2.08633 2.87853 2.58125 2.08440 2.09348 2.09146 2.07144 2.06784 2.04186 2.01066 1.88952 1.88916 1.89405 1.88755 1.88987 1.99636 2.10383 2.18273 1.91802 1.93006 1.91705 1.88295 1.89810 1.91710 2.17391 1.91038 2.19890 1.89615 1.83424 1.86169 1.99477 1.92187 1.94765 1.93968 1.94372 1.93795 1.87512 1.89785 1.86668 2.24025 2.05768 1.98441 1.91446 1.93590 1.93003 1.88452 1.88959 1.90819 1.91496 1.93681 1.93332 1.89153 1.89193 1.89419 2.00497 2.16260 2.11478 1.94836 1.93475 1.93729 1.88605 1.89005 1.86435 2.11361 2.13086 2.03806 3.09365 3.10129 0.02019 -3.12176 1.41622 -2.72494 -0.65508 3.07994 -0.08503 0.95646 -2.20851 -1.08844 2.02977 -3.11047 1.09580 -1.02296 -0.98944 -3.06636 1.09807 1.05704 -1.01988 -3.13863 1.15691 -1.98504 -1.03683 2.10440 -3.08183 0.05940 2.78003 -1.41314 0.66508 -0.33696 1.75306 -2.45191 3.13789 -0.05116 -0.02972 3.06441 3.11021 -1.09274 1.02736 1.06841 -3.13454 -1.01444 -1.14000 0.94024 3.06034 3.11986 1.03003 -1.07520 -1.08621 3.10714 1.00191 1.10875 -0.98108 -3.08632 2.48781 -0.69740 -0.60798 2.49000 3.09261 0.98895 -1.08007 -0.00668 -2.11034 2.10382 -3.12172 -0.02017 -0.02637 3.07517 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000020 0.007804 0.002055 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.235887e-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 R30 R31 R32 R33 R34 1 1 2 3 4 4 4 4 5 5 6 6 6 8 8 8 9 9 9 10 10 12 12 12 13 13 13 14 14 15 15 15 16 16 7 8 7 11 5 6 7 11 9 10 17 18 19 12 13 20 21 22 23 14 24 25 26 27 28 29 30 15 16 31 32 33 34 35 1.3858 1.5163 1.249 1.1923 1.5591 1.5588 1.562 1.4861 1.5163 1.3668 1.1032 1.1027 1.1012 1.5344 1.5291 1.1061 1.1019 1.1086 1.1055 1.4838 1.0988 1.1053 1.103 1.1045 1.1049 1.1033 1.104 1.5233 1.3659 1.103 1.1078 1.1068 1.0962 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 7 5 5 5 6 6 7 4 4 9 4 4 4 17 17 18 1 1 2 1 1 1 12 12 13 5 5 5 21 21 22 5 5 14 8 8 8 25 25 26 8 8 8 28 28 29 10 10 15 14 14 14 31 31 32 14 14 34 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 8 6 7 11 7 11 11 9 10 10 17 18 19 18 19 19 2 4 4 12 13 20 13 20 20 21 22 23 22 23 23 14 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 16 16 31 32 33 32 33 33 34 35 35 116.9807 115.193 108.281 108.2335 108.4989 108.1706 108.2784 114.3941 120.5348 125.0557 109.896 110.5874 109.8216 107.8767 108.7727 109.8438 124.5554 109.4497 125.9949 108.6582 105.0937 106.6633 114.2893 110.1155 111.5829 111.1316 111.3775 111.0334 107.4386 108.7366 106.9487 128.3588 117.8921 113.701 109.6861 110.9224 110.583 107.9785 108.2614 109.3319 109.7091 110.973 110.7732 108.3807 108.4015 108.529 114.8791 123.9175 121.1558 111.6274 110.8592 110.9922 108.0685 108.2964 106.8147 121.0988 122.1044 116.7596 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0 A59 3 11 4 15 -1 177.2075 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 8 8 7 7 7 6 6 7 7 11 11 5 5 5 7 7 7 11 11 11 5 5 6 6 11 11 4 4 4 10 10 10 4 4 9 9 1 1 1 13 13 13 20 20 20 1 1 1 12 12 12 20 20 20 5 5 24 24 10 10 10 16 16 16 10 10 15 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 14 7 7 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 2 4 12 13 20 9 10 9 10 9 10 17 18 19 17 18 19 17 18 19 1 2 1 2 1 2 21 22 23 21 22 23 14 24 14 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 15 16 15 16 31 32 33 31 32 33 34 35 34 1.1549 -178.8656 81.3173 -155.9483 -37.3663 176.4037 -4.9549 54.7571 -126.6014 -62.4103 116.2311 -178.1637 62.8454 -58.5435 -56.6349 -175.6258 62.9852 60.6162 -58.3746 -179.7636 66.2409 -113.7799 -59.4383 120.5409 -176.6205 3.3587 159.3103 -80.9329 38.1402 -19.2602 100.4967 -140.4303 179.7784 -2.9187 -1.7331 175.5698 178.1836 -62.624 58.8524 61.188 -179.6195 -58.1432 -65.33 53.8624 175.3388 178.7675 59.0294 -61.5944 -62.2038 178.0581 57.4342 63.5488 -56.1893 -176.8131 142.5159 -39.9748 -34.8807 142.6285 177.1084 56.5696 -61.9712 -0.4764 -121.0151 120.444 -178.8591 -1.1517 -1.4996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:16,15,12,13,9,6,10,11,14,8,5,7,4,3,2,1/E:(3,4)/CRV:1.3,7.3,8.2,9.3,11.3,12.3,14.1,15.1/rA:35OO1N1CC3CC3CCC3C2CCC3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s1;s5;s5;s3s4;s8;s8;s10;s14;s14;s6;s6;s6;s8;s9;s9;s9;s10;s12;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259300 0.000000 4.724381 3.526487 0.000000 2.376110 2.478063 2.625981 0.000000 2.988607 3.402456 3.415569 1.534373 0.000000 2.747031 3.520497 3.433150 1.534220 2.578847 0.000000 1.363480 1.206688 3.467226 1.547630 2.508765 2.493472 0.000000 1.487732 2.735279 5.891486 3.783598 4.337033 4.153968 2.445083 0.000000 3.360874 3.317681 3.945663 2.546206 1.492933 3.889492 2.819708 4.360983 0.000000 3.903246 4.685981 4.194110 2.511291 1.339110 2.920991 3.688209 5.286276 2.499109 0.000000 3.639463 2.807518 1.153644 1.472596 2.428271 2.444530 2.458049 4.894284 3.140218 3.316812 0.000000 2.427881 3.172846 6.407456 4.405012 4.532591 5.137032 3.099149 1.517635 4.068161 5.525923 5.452106 0.000000 2.338377 4.128278 6.979279 4.656599 5.153050 4.578055 3.605235 1.517924 5.415529 5.823069 5.920906 2.551103 0.000000 5.035152 5.852985 5.367436 3.908836 2.496377 4.382749 4.928050 6.279508 3.009380 1.479547 4.610232 6.241402 6.760023 0.000000 6.328839 6.854361 5.623550 4.806976 3.511140 5.258034 6.017991 7.634924 3.980600 2.499942 5.129116 7.609073 8.181798 1.497029 0.000000 5.200888 6.285067 6.428332 4.660168 3.219043 5.144191 5.365393 6.233224 3.368721 2.466347 5.575594 5.986135 6.581809 1.335410 2.495629 0.000000 3.037599 3.519712 3.531469 2.191354 3.530462 1.098171 2.725350 4.237516 4.705947 4.002294 2.723911 5.419234 4.635198 5.472088 6.299614 6.229275 0.000000 3.788002 4.458648 3.505676 2.194391 2.873132 1.097419 3.473432 5.222449 4.323233 2.788386 2.716050 6.139672 5.576939 4.178832 4.803374 5.119153 1.767066 0.000000 2.434158 3.900370 4.468079 2.179688 2.840306 1.101423 2.750352 3.762826 4.094958 3.006679 3.408124 4.783155 3.874874 4.335830 5.412583 4.853910 1.771999 1.779438 0.000000 2.102390 2.465639 5.776328 4.053039 4.889771 4.425874 2.584125 1.112966 4.912039 5.949771 4.909645 2.192226 2.201707 7.057746 8.331921 7.145423 4.255023 5.522737 4.237236 0.000000 4.368192 4.391723 4.620187 3.487975 2.163489 4.731895 3.916267 5.325048 1.100998 2.672725 3.951455 4.867892 6.298279 2.611675 3.401410 2.867129 5.632266 4.991486 4.899886 5.944575 0.000000 2.912322 3.199963 4.744504 2.975093 2.150525 4.203289 2.730020 3.634949 1.100983 3.116855 3.843074 3.106773 4.672266 3.560521 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2.983367 4.586191 0.000000 3.679965 4.730329 4.451380 2.542527 1.366812 2.928499 3.632436 5.083910 2.558961 0.000000 3.684828 2.791879 1.192285 1.486124 2.467673 2.466399 2.470702 4.944129 3.019674 3.498244 0.000000 2.478366 3.279746 6.472943 4.488537 4.570040 5.315443 3.169315 1.534446 4.347943 5.396242 5.493646 0.000000 2.417546 4.205011 7.149797 4.774386 5.198351 4.808162 3.674510 1.529051 5.700046 5.630325 6.045719 2.573471 0.000000 4.830530 5.976412 5.653530 3.970745 2.566490 4.388664 4.927871 6.084136 3.159724 1.483768 4.813578 6.135207 6.529003 0.000000 6.110157 7.241242 6.367433 4.994983 3.774507 5.099297 6.166245 7.432567 4.495891 2.534523 5.669112 7.605050 7.758573 1.523305 0.000000 5.090693 6.272460 6.437027 4.694788 3.185188 5.351136 5.322691 6.105068 3.227062 2.515762 5.582773 5.834060 6.562217 1.365909 2.517763 0.000000 3.191335 3.464849 3.545786 2.194811 3.569444 1.103189 2.735678 4.394253 4.775099 4.019634 2.716832 5.586057 4.901361 5.487399 6.181551 6.419142 0.000000 3.906915 4.459707 3.500911 2.203321 2.922300 1.102730 3.503291 5.361648 4.343151 2.888451 2.709012 6.313066 5.829478 4.244189 4.643980 5.399365 1.783229 0.000000 2.563796 3.937861 4.510857 2.192375 2.876913 1.101199 2.786999 3.914694 4.271634 2.883008 3.425132 5.003167 4.123269 4.221254 4.965471 5.098606 1.792084 1.803629 0.000000 2.117616 2.468906 5.855738 4.070703 4.864927 4.507869 2.574896 1.106074 5.093095 5.767195 4.936385 2.178374 2.192175 6.894053 8.216122 7.004900 4.352567 5.606517 4.319163 0.000000 4.488077 4.624739 4.480927 3.513441 2.172158 4.786098 4.064582 5.521848 1.101925 2.723921 3.858015 5.144609 6.540445 2.789984 4.035449 2.645768 5.667232 4.964057 5.019585 6.112860 0.000000 3.144092 3.315802 4.532643 3.032471 2.180305 4.414016 2.866556 3.904114 1.108587 3.171442 3.691921 3.397110 5.052174 3.689850 5.157565 3.441007 5.126463 4.976293 4.515693 4.485422 1.781959 0.000000 3.956981 3.251200 3.085735 2.704565 2.173605 4.224093 3.052876 4.948035 1.105455 3.372881 2.590402 4.735770 6.224473 4.096828 5.298266 4.259632 4.834302 4.563797 4.738221 5.233630 1.794112 1.779184 0.000000 3.869950 5.070820 4.633608 2.699314 2.116734 2.453344 3.902054 5.324528 3.529823 1.098763 3.683418 5.906772 5.674943 2.172441 2.688251 3.366425 3.540688 2.196344 2.304291 5.956078 3.795680 4.117030 4.223385 0.000000 3.443281 4.084610 7.439615 5.543432 5.675166 6.305962 4.149756 2.172263 5.397992 6.481150 6.502143 1.105252 2.838547 7.171275 8.641302 6.786841 6.483775 7.333915 5.954709 2.547650 6.158214 4.404256 5.736526 6.969758 0.000000 2.754736 2.758251 5.877741 4.258938 4.342106 5.343385 2.942025 2.186272 3.840436 5.369922 5.019104 1.102957 3.523504 6.135530 7.630047 5.838540 5.603754 6.299170 5.250207 2.491627 4.666226 2.887244 4.025169 5.994323 1.786236 0.000000 2.719175 3.963842 6.790702 4.618379 4.351028 5.430795 3.574196 2.183128 4.114559 4.971707 5.752939 1.104483 2.828702 5.486452 6.959100 5.027854 5.894117 6.338225 4.999273 3.097246 4.736062 3.121732 4.726758 5.551384 1.790671 1.800817 0.000000 3.397640 4.877481 8.049784 5.782749 6.210735 5.866402 4.556771 2.167562 6.574097 6.687224 6.986170 2.845458 1.104903 7.528181 8.786912 7.450906 5.877168 6.904660 5.209367 2.552661 7.405959 5.822395 7.055786 6.769919 2.664074 3.845117 3.206064 0.000000 2.651242 4.396575 7.073554 4.742706 5.389524 4.441574 3.801893 2.182413 6.128385 5.740040 5.987764 3.525093 1.103303 6.764566 7.861970 7.002826 4.378096 5.436882 3.719669 2.524418 7.009829 5.643943 6.607517 5.579416 3.848130 4.353661 3.829899 1.790779 0.000000 2.670642 4.780470 7.462767 4.913307 5.030845 4.935290 4.046852 2.180454 5.559742 5.241157 6.303932 2.824746 1.104046 5.942515 7.140370 5.881837 5.245232 5.857512 4.108269 3.108183 6.261428 4.909635 6.255046 5.309957 3.186828 3.833257 2.631100 1.791616 1.791753 0.000000 6.947221 8.133040 7.344240 5.991877 4.668475 6.165442 7.076986 8.183537 5.173382 3.484739 6.669352 8.216793 8.462303 2.185322 1.103007 2.640434 7.255542 5.742993 5.971786 9.030169 4.540135 5.750321 6.013847 3.736421 9.211550 8.259023 7.468443 9.445624 8.642554 7.752865 0.000000 6.135047 7.469498 6.683087 5.135175 4.144952 4.904020 6.314901 7.467184 5.136241 2.794629 5.923767 7.826537 7.610118 2.179340 1.107826 3.251572 5.947540 4.385492 4.637615 8.248869 4.858994 5.745526 5.948343 2.514255 8.845804 7.972995 7.205580 8.653641 7.584125 6.974957 1.789380 0.000000 6.512971 7.333449 5.917131 5.008682 3.895220 5.145319 6.340024 7.914920 4.580719 2.836275 5.399560 8.125261 8.377260 2.180212 1.106764 3.249058 6.176499 4.527861 5.236582 8.596171 4.101259 5.422159 5.191955 2.953677 9.197669 8.028296 7.579895 9.432671 8.431018 7.866133 1.791097 1.778081 0.000000 6.142412 7.340804 7.407336 5.776562 4.256013 6.389770 6.411845 7.087097 4.193883 3.510847 6.611008 6.721402 7.467730 2.148045 2.744739 1.096192 7.470511 6.364076 6.108428 8.020959 3.450272 4.381162 5.177945 4.264731 7.612944 6.744426 5.837496 8.310297 7.939229 6.707668 2.400618 3.527489 3.509750 0.000000 4.501553 5.658291 6.343499 4.480772 3.040014 5.322216 4.800369 5.339603 2.784333 2.792133 5.435543 4.887472 5.881078 2.156813 3.528925 1.094264 6.320629 5.583534 5.047753 6.254900 2.364816 2.669384 3.853857 3.739386 5.802214 4.879237 4.050765 6.696648 6.453081 5.235744 3.732815 4.178562 4.203104 1.865266 0.000000 0.6053514 0.3610885 0.2812185 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= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8346 LenP2D= 27240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.47D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 195 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.556549340678 -710.558708720341 -0.002159379664 -710.794997734444 -0.236289014102 -710.155611208885 0.639386525558 -710.919390178101 -0.763778969216 -710.972265977593 -0.052875799492 -710.972683487865 -0.000417510272 -710.972713479496 -0.000029991631 -710.972718046379 -0.000004566883 -710.972757021349 -0.000038974969 -710.972756270339 0.000000751010 -710.972757267954 -0.000000997615 -710.972757283532 -0.000000015578 -710.972757317802 -0.000000034270 -710.972757319711 -0.000000001909 -710.972757319808 -0.000000000097 -710.972757319830 -0.000000000022 -710.972757319828 0.000000000002 -710.972757320 18 7.082768605367e+02 -3.896604340278e+03 1.356949024370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24123865e-01 -2.17771811e+00 3.83631798e-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 31 32 33 34 35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009859350 -0.011330626 0.010879719 -0.033445266 0.043519617 -0.039274137 0.018090798 0.085506901 -0.011245665 -0.003425547 0.003166116 0.003362577 -0.011065344 0.002821434 -0.003258728 0.000946945 -0.005935533 0.014315144 0.028642869 -0.022489239 0.028462235 -0.002010023 -0.000711686 0.004872635 0.005067936 -0.000552479 -0.015646699 0.011857781 -0.009251218 0.010329338 -0.018673360 -0.077373116 0.008279824 -0.001363472 0.002446642 -0.011522376 -0.005552925 -0.005440925 0.004753197 0.001123446 0.014260774 0.004943588 0.011642171 0.002010424 -0.002318529 -0.003635684 -0.019049822 -0.008816067 -0.002704167 0.003442503 -0.000118100 0.003158278 0.002748271 0.000454899 0.000575765 -0.000232348 -0.002183262 0.001247253 -0.004913912 -0.001817938 0.000993988 -0.001661172 0.001203734 -0.003611983 -0.001816033 -0.001181420 -0.003042461 0.003424656 0.000415255 -0.002418609 0.003978894 0.003943992 -0.005452908 -0.002321700 -0.000338708 -0.000469970 0.002523298 -0.000994766 0.003426939 -0.003949907 0.003203497 -0.005258539 -0.001971985 -0.001977647 -0.001306391 0.003162888 0.003009215 0.003456845 -0.001436677 -0.002878062 0.002469234 -0.003777410 -0.001900403 0.001514507 0.002346457 0.005755103 -0.001309007 0.004315140 -0.000557514 0.013363474 -0.002999148 -0.005046051 -0.012691924 -0.002459080 0.002892120 0.085506901 0.015146368 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -710.989667062991 -710.989737236678 -0.000070173687 -710.989909887046 -0.000172650367 -710.989907189924 0.000002697122 -710.989910523263 -0.000003333339 -710.989910474233 0.000000049030 -710.989910582011 -0.000000107778 -710.989910588263 -0.000000006252 -710.989910589158 -0.000000000894 -710.989910589302 -0.000000000145 -710.989910589294 0.000000000008 -710.989910589 11 7.073188643830e+02 -3.862902647484e+03 1.340704058182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816362 -18.774291 -14.012655 -10.043973 -9.979844 -9.976144 -9.946314 -9.936259 -9.925104 -9.912969 -9.912035 -9.903135 -9.901629 -9.896616 -9.895696 -9.895623 -1.020784 -0.944142 -0.836980 -0.783949 -0.744407 -0.729825 -0.691212 -0.640371 -0.638527 -0.623262 -0.614823 -0.586656 -0.535123 -0.513825 -0.480519 -0.465571 -0.452939 -0.432579 -0.419236 -0.416224 -0.409021 -0.397002 -0.387092 -0.378014 -0.376416 -0.365443 -0.362826 -0.359001 -0.358705 -0.353203 -0.338009 -0.335955 -0.331131 -0.328247 -0.323177 -0.310931 -0.304157 -0.297761 -0.286941 -0.286189 -0.268785 -0.258026 -0.240124 -0.206854 -0.070109 -0.053687 -0.014400 -0.010721 0.015974 0.040425 0.064757 0.078920 0.089105 0.090032 0.102146 0.104098 0.108401 0.118039 0.120441 0.125126 0.131178 0.133132 0.140523 0.149830 0.150426 0.155199 0.158846 0.165567 0.174831 0.176943 0.179912 0.182558 0.186382 0.192304 0.196527 0.201645 0.215330 0.221549 0.235248 0.237386 0.248203 0.255545 0.262954 0.267712 0.271522 0.274079 0.281215 0.288343 0.304720 0.307114 0.315858 0.321976 0.322512 0.339553 0.344307 0.350334 0.366062 0.370918 0.375295 0.386111 0.394850 0.398245 0.416797 0.419003 0.431157 0.439746 0.450514 0.460241 0.471782 0.485289 0.488326 0.508797 0.512346 0.536272 0.549183 0.568867 0.579066 0.588457 0.593442 0.612113 0.640205 0.645862 0.677869 0.682308 0.746846 0.768505 0.776456 0.807476 0.815758 0.834457 0.849982 0.865613 0.877269 0.923286 0.929137 0.933558 0.950438 0.961482 0.977434 1.002217 1.016473 1.032260 1.052683 1.054695 1.074698 1.082252 1.095992 1.099479 1.110033 1.113366 1.135953 1.148465 1.163828 1.179011 1.190857 1.220630 1.232738 1.250698 1.270486 1.297188 1.303038 1.364535 1.380521 1.434465 1.717091 1.768550 22.345914 22.448496 22.476173 22.546583 22.573810 22.599789 22.611294 22.614780 22.618806 22.641481 22.684008 22.686482 22.749793 31.494960 41.519684 41.554075 29.115248 29.116442 22.047756 15.955992 15.957185 15.960793 15.947948 15.956766 15.956974 15.955894 15.954113 15.956080 15.956189 15.956101 15.954959 15.955614 2.480964 2.805850 2.151627 1.560265 1.508589 1.531543 1.482811 1.386966 1.413632 1.425249 1.489852 1.680783 1.439858 1.499561 1.473523 1.357210 1.098917 1.581162 1.290060 1.537802 1.219150 1.524042 1.205733 0.992011 1.091503 1.310369 1.129536 1.142471 1.095291 1.317155 1.238374 1.285722 1.348928 1.337185 1.314982 1.397073 1.663913 1.902947 1.652102 1.524538 2.236293 1.250641 2.312038 1.267158 1.766392 2.006756 1.890530 1.754224 1.558650 2.082149 1.331257 1.091175 1.234465 1.376521 1.185152 1.153351 1.121443 1.172181 1.131778 1.305630 1.136935 1.097906 1.034836 1.199766 1.108509 1.187843 1.325770 1.238697 1.046815 1.090746 1.152906 1.305440 1.679587 1.293361 1.229654 1.352257 1.168871 1.600336 1.584061 1.408364 1.604047 1.419716 1.342700 1.644331 1.517847 1.753660 1.476712 1.390238 1.503869 1.697784 1.317462 1.350724 1.642991 1.706375 1.857312 1.526153 2.331603 1.748056 1.824897 2.078079 1.749690 1.910418 1.675707 1.737122 2.188653 1.989977 1.677769 2.047372 1.695346 2.814394 2.449832 1.687416 2.574745 1.849686 2.484719 2.421861 2.323200 2.172996 2.041050 2.294197 2.352898 2.053032 1.880854 2.003006 2.435833 2.428803 2.337253 3.028842 3.132507 3.141132 2.903283 2.866811 2.887480 3.018458 3.035729 3.145549 3.004701 3.080527 3.045500 2.897584 2.910238 2.898766 2.627536 2.676277 2.685599 2.637523 2.675322 2.645367 2.683825 2.640415 2.818340 2.715580 2.759882 2.755371 2.683743 2.881291 2.742113 2.661142 2.904590 2.924204 2.703324 3.666189 3.510867 2.967415 5.134046 5.368533 57.405771 57.405859 57.409762 57.410049 57.397280 57.399134 57.376444 57.393829 57.398009 57.387433 57.395597 57.397914 57.400580 80.059981 105.847457 105.839414 7.073188643830D+02 PT3945.100S 2018-03-25T13:57:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.261155 -0.178178 0.033873 0.072353 0.403682 -0.771326 0.179828 0.043140 -0.860909 -0.399701 -0.217339 -0.708406 -0.703802 0.392466 -0.818008 -0.713900 0.241180 0.228241 0.261034 0.237087 0.253465 0.245797 0.258052 0.234533 0.224708 0.258401 0.222287 0.214541 0.233790 0.228704 0.231440 0.230513 0.240745 0.231442 0.231421 0.00000 -9.97614 -9.94631 -9.93626 -9.92510 -9.91297 -9.91204 -9.90314 -9.90163 -9.89662 -9.89570 -9.89562 -1.02078 -0.94414 -0.83698 -0.78395 -0.74441 -0.72982 -0.69121 -0.64037 -0.63853 -0.62326 -0.61482 -0.58666 -0.53512 -0.51382 -0.48052 -0.46557 -0.45294 -0.43258 -0.41924 -0.41622 -0.40902 -0.39700 -0.38709 -0.37801 -0.37642 -0.36544 -0.36283 -0.35900 -0.35870 -0.35320 -0.33801 -0.33596 -0.33113 -0.32825 -0.32318 -0.31093 -0.30416 -0.29776 -0.28694 -0.28619 -0.26878 -0.25803 -0.24012 -0.20685 -0.07011 -0.05369 -0.01440 -0.01072 0.01597 0.04043 0.06476 0.07892 0.08910 0.09003 0.10215 0.10410 0.10840 0.11804 0.12044 0.12513 0.13118 0.13313 0.14052 0.14983 0.15043 0.15520 0.15885 0.16557 0.17483 0.17694 0.17991 0.18256 0.18638 0.19230 0.19653 0.20164 0.21533 0.22155 0.23525 0.23739 0.24820 0.25555 0.26295 0.26771 0.27152 0.27408 0.28122 0.28834 0.30472 0.30711 0.31586 0.32198 0.32251 0.33955 0.34431 0.35033 0.36606 0.37092 0.37529 0.38611 0.39485 0.39824 0.41680 0.41900 0.43116 0.43975 0.45051 0.46024 0.47178 0.48529 0.48833 0.50880 0.51235 0.53627 0.54918 0.56887 0.57907 0.58846 0.59344 0.61211 0.64021 0.64586 0.67787 0.68231 0.74685 0.76851 0.77646 0.80748 0.81576 0.83446 0.84998 0.86561 0.87727 0.92329 0.92914 0.93356 0.95044 0.96148 0.97743 1.00222 1.01647 1.03226 1.05268 1.05469 1.07470 1.08225 1.09599 1.09948 1.11003 1.11337 1.13595 1.14846 1.16383 1.17901 1.19086 1.22063 1.23274 1.25070 1.27049 1.29719 1.30304 1.36453 1.38052 1.43447 1.71709 1.76855 22.34591 22.44850 22.47617 22.54658 22.57381 22.59979 22.61129 22.61478 22.61881 22.64148 22.68401 22.68648 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13241 0.85924 0.94981 0.91206 1.12883 1.05146 1.23146 0.33586 0.22501 0.44334 1.13254 0.85911 0.97772 0.85791 1.14317 1.21020 1.02055 0.30597 0.37283 0.32690 1.16045 0.82960 0.95472 0.75168 0.82339 1.04922 0.83280 0.21977 0.16052 0.21516 1.17434 0.81375 0.72682 0.62265 0.87343 0.82901 0.89845 0.03497 0.02579 -0.04396 1.17448 0.81394 0.75263 0.41445 0.84402 0.80532 0.88633 0.01264 0.09980 -0.18111 1.17423 0.81426 0.72400 0.74464 0.93960 0.95089 0.82046 0.24393 0.23019 0.12285 1.17464 0.81384 0.80151 0.27030 0.87805 0.79315 0.76093 0.06971 0.08170 0.14435 1.17453 0.81406 0.75225 0.53820 0.73810 0.88308 0.89600 0.08306 0.05133 0.03139 1.17416 0.81423 0.71810 0.76559 0.94025 0.93490 0.86601 0.24583 0.23884 0.15337 1.17438 0.81395 0.74788 0.58912 0.86263 0.81866 0.93169 0.06937 0.19235 0.17256 1.17464 0.81363 0.78038 0.35036 0.78355 0.93193 0.78860 0.23023 0.11550 0.23026 1.17423 0.81434 0.72681 0.68576 0.92716 0.92685 0.86607 0.21667 0.21543 0.13028 1.17422 0.81432 0.72640 0.69258 0.92913 0.89146 0.89940 0.21314 0.16556 0.17921 1.17447 0.81401 0.75985 0.37912 0.87450 0.82807 0.85119 -0.16892 0.07612 -0.00697 1.17422 0.81429 0.72438 0.74188 0.88039 0.92954 0.91329 0.16169 0.24520 0.22443 1.17442 0.81416 0.74964 0.63039 0.92920 0.83656 0.84945 0.30590 0.22220 0.19491 0.50939 0.24718 0.50922 0.25465 0.50725 0.23645 0.51297 0.24954 0.50717 0.23547 0.50733 0.25804 0.50797 0.22932 0.51660 0.25832 0.50724 0.27415 0.50867 0.23823 0.50782 0.27154 0.50745 0.27981 0.50914 0.25876 0.50810 0.26501 0.51045 0.26320 0.50815 0.26807 0.50724 0.25701 0.51304 0.26579 0.51486 0.25311 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 31 32 33 34 35 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.269482 -0.206916 0.002696 0.044744 0.377495 -0.765065 0.211832 0.038005 -0.851281 -0.372605 -0.199076 -0.683606 -0.685430 0.418548 -0.809307 -0.706846 0.243427 0.236134 0.256303 0.237487 0.257363 0.234632 0.262710 0.225082 0.218608 0.253104 0.220632 0.212740 0.232098 0.226896 0.226346 0.223784 0.235747 0.221171 0.232030 0.00000 5.52013761e-02 -2.28250214e+00 6.46607357e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1403 -5.8015 1.6435 6.0315 -87.5994 -115.2468 -91.7108 6.9249 -0.8590 5.6060 10.5862 -17.0611 6.4748 6.9249 -0.8590 5.6060 -2.4363 -65.6188 4.7533 -10.7388 -31.6337 10.8113 -1.5445 8.2383 4.4024 -2.3018 -3092.1360 -2103.7079 -748.5845 -8.5067 25.2815 -43.6431 -16.5518 37.6140 -48.3979 -806.2378 -670.2963 -406.2444 9.9558 -6.7660 -22.6593 0 -710.9899106 6.632E-9 2.798E-5 7.8706136,-12.6845007,4.813887,5.1485217,-0.6386561,4.1679204 C01 [X(C13H19N1O2)] 0.0552014 -2.2825021 0.6466074 @ 0.000006861 0.000029798 -0.000023361 -0.000000706 0.000032220 -0.000024588 -0.000026702 -0.000069715 0.000021451 -0.000130510 0.000032377 -0.000000616 0.000049490 -0.000089194 -0.000048514 0.000035390 0.000048466 0.000001772 0.000103721 -0.000052621 0.000006789 -0.000037136 -0.000009921 0.000028442 -0.000001964 0.000005828 0.000034836 -0.000035071 0.000014393 -0.000022832 0.000029485 0.000085654 -0.000005758 0.000016178 -0.000005564 0.000037791 -0.000003509 -0.000001519 -0.000019590 0.000043372 0.000004507 0.000007402 -0.000045901 0.000020466 -0.000011293 -0.000006007 -0.000016269 -0.000000796 -0.000009948 -0.000008931 -0.000000053 -0.000000429 -0.000007943 -0.000007673 -0.000016608 -0.000000290 0.000030118 0.000005069 -0.000013182 -0.000006238 0.000002879 -0.000006958 -0.000001961 -0.000003813 -0.000005826 -0.000000825 0.000003965 0.000000946 -0.000000712 0.000018210 0.000000192 -0.000008128 -0.000002116 0.000009882 -0.000007364 0.000001126 0.000010847 -0.000015054 0.000001753 0.000006905 0.000001888 -0.000003923 -0.000007148 0.000015323 -0.000000745 0.000002797 0.000002819 0.000001052 -0.000002238 -0.000000745 0.000016320 0.000002694 -0.000001134 -0.000000282 -0.000018830 0.000003630 0.000006733 -0.000003147 0.000005517 0.000000510 0.000002266 0.000005463 -0.000016746 0.000009055 0.000003996 202.1445999999999 AuxInfo=1/0/N:16,15,12,13,9,6,10,11,14,8,5,7,4,3,2,1/E:(3,4)/CRV:1.3,7.3,8.2,9.3,11.3,12.3,14.1,15.1/rA:35OO1N1CC3CC3CCC3C2CCC3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s1;s5;s5;s3s4;s8;s8;s10;s14;s14;s6;s6;s6;s8;s9;s9;s9;s10;s12;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000278369 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:16,15,12,13,9,6,10,11,14,8,5,7,4,3,2,1/E:(3,4)/CRV:1.3,7.3,8.2,9.3,11.3,12.3,14.1,15.1/rA:35OO1N1CC3CC3CCC3C2CCC3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s1;s5;s5;s3s4;s8;s8;s10;s14;s14;s6;s6;s6;s8;s9;s9;s9;s10;s12;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18913.inp" -scrdir="/scratch/" chk=000278369-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 000278369 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000160 0.000046 0.076530 0.029293 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.540853e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1103.8898165944 198 460 198 60 60 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 35 35 35 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 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:16,15,12,13,9,6,10,11,14,8,5,7,4,3,2,1/E:(3,4)/CRV:1.3,7.3,8.2,9.3,11.3,12.3,14.1,15.1/rA:35OO1N1CC3CC3CCC3C2CCC3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s1;s5;s5;s3s4;s8;s8;s10;s14;s14;s6;s6;s6;s8;s9;s9;s9;s10;s12;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333184 0.000000 4.817320 3.540941 0.000000 2.408667 2.508525 2.677253 0.000000 2.941583 3.489380 3.483794 1.559127 0.000000 2.875511 3.537178 3.475953 1.558768 2.632424 0.000000 1.385794 1.248958 3.526652 1.561968 2.529510 2.532690 0.000000 1.516274 2.800871 5.986528 3.834383 4.325983 4.292465 2.475104 0.000000 3.527944 3.529565 3.782696 2.585152 1.516338 3.987593 2.983367 4.586190 0.000000 3.679966 4.730329 4.451381 2.542528 1.366813 2.928500 3.632437 5.083910 2.558962 0.000000 3.684828 2.791879 1.192286 1.486124 2.467673 2.466398 2.470703 4.944128 3.019674 3.498244 0.000000 2.478366 3.279746 6.472943 4.488537 4.570039 5.315443 3.169315 1.534446 4.347943 5.396242 5.493646 0.000000 2.417546 4.205011 7.149798 4.774385 5.198350 4.808162 3.674509 1.529051 5.700046 5.630325 6.045718 2.573470 0.000000 4.830531 5.976412 5.653530 3.970745 2.566490 4.388664 4.927871 6.084136 3.159724 1.483768 4.813578 6.135206 6.529003 0.000000 6.110158 7.241242 6.367434 4.994983 3.774507 5.099298 6.166246 7.432567 4.495892 2.534522 5.669112 7.605050 7.758572 1.523304 0.000000 5.090693 6.272460 6.437028 4.694788 3.185188 5.351137 5.322692 6.105068 3.227062 2.515762 5.582773 5.834060 6.562216 1.365910 2.517762 0.000000 3.191335 3.464849 3.545787 2.194812 3.569444 1.103188 2.735678 4.394253 4.775099 4.019634 2.716832 5.586057 4.901360 5.487399 6.181551 6.419142 0.000000 3.906916 4.459706 3.500911 2.203322 2.922301 1.102731 3.503291 5.361648 4.343152 2.888451 2.709012 6.313066 5.829478 4.244189 4.643981 5.399366 1.783229 0.000000 2.563796 3.937861 4.510859 2.192376 2.876914 1.101200 2.786999 3.914694 4.271635 2.883009 3.425132 5.003167 4.123269 4.221254 4.965472 5.098606 1.792084 1.803630 0.000000 2.117615 2.468906 5.855737 4.070702 4.864926 4.507868 2.574895 1.106074 5.093094 5.767195 4.936385 2.178375 2.192175 6.894053 8.216122 7.004900 4.352566 5.606516 4.319162 0.000000 4.488077 4.624738 4.480926 3.513440 2.172157 4.786098 4.064582 5.521847 1.101925 2.723921 3.858015 5.144608 6.540444 2.789985 4.035449 2.645769 5.667232 4.964057 5.019585 6.112860 0.000000 3.144091 3.315802 4.532642 3.032470 2.180304 4.414016 2.866556 3.904113 1.108587 3.171442 3.691921 3.397109 5.052173 3.689850 5.157565 3.441008 5.126462 4.976294 4.515693 4.485421 1.781959 0.000000 3.956981 3.251200 3.085735 2.704565 2.173605 4.224093 3.052877 4.948035 1.105455 3.372882 2.590403 4.735770 6.224473 4.096828 5.298266 4.259633 4.834303 4.563797 4.738222 5.233630 1.794112 1.779184 0.000000 3.869950 5.070819 4.633609 2.699314 2.116735 2.453344 3.902054 5.324527 3.529824 1.098763 3.683418 5.906771 5.674942 2.172441 2.688252 3.366425 3.540688 2.196344 2.304291 5.956077 3.795681 4.117030 4.223385 0.000000 3.443281 4.084610 7.439615 5.543431 5.675165 6.305962 4.149756 2.172263 5.397992 6.481151 6.502143 1.105252 2.838547 7.171276 8.641302 6.786841 6.483775 7.333916 5.954709 2.547650 6.158213 4.404255 5.736526 6.969758 0.000000 2.754735 2.758251 5.877741 4.258937 4.342105 5.343385 2.942024 2.186271 3.840436 5.369922 5.019104 1.102958 3.523504 6.135530 7.630047 5.838541 5.603754 6.299170 5.250207 2.491627 4.666225 2.887243 4.025169 5.994323 1.786236 0.000000 2.719175 3.963842 6.790702 4.618379 4.351028 5.430796 3.574196 2.183128 4.114560 4.971708 5.752940 1.104482 2.828702 5.486453 6.959101 5.027855 5.894117 6.338226 4.999273 3.097246 4.736062 3.121732 4.726759 5.551384 1.790670 1.800817 0.000000 3.397641 4.877481 8.049785 5.782749 6.210735 5.866402 4.556771 2.167562 6.574097 6.687225 6.986170 2.845459 1.104904 7.528182 8.786912 7.450907 5.877168 6.904661 5.209367 2.552662 7.405959 5.822395 7.055786 6.769919 2.664075 3.845117 3.206064 0.000000 2.651243 4.396576 7.073555 4.742706 5.389524 4.441574 3.801893 2.182414 6.128386 5.740040 5.987764 3.525093 1.103303 6.764567 7.861971 7.002827 4.378096 5.436883 3.719669 2.524417 7.009829 5.643943 6.607518 5.579416 3.848130 4.353661 3.829899 1.790779 0.000000 2.670643 4.780470 7.462768 4.913307 5.030845 4.935291 4.046852 2.180455 5.559743 5.241157 6.303932 2.824747 1.104046 5.942515 7.140370 5.881837 5.245232 5.857512 4.108269 3.108183 6.261428 4.909635 6.255047 5.309956 3.186829 3.833257 2.631100 1.791617 1.791753 0.000000 6.947221 8.133040 7.344240 5.991877 4.668475 6.165443 7.076986 8.183536 5.173383 3.484738 6.669352 8.216792 8.462303 2.185321 1.103006 2.640434 7.255542 5.742993 5.971786 9.030168 4.540135 5.750321 6.013847 3.736421 9.211549 8.259023 7.468444 9.445624 8.642554 7.752865 0.000000 6.135047 7.469497 6.683087 5.135175 4.144952 4.904020 6.314901 7.467183 5.136240 2.794627 5.923766 7.826536 7.610117 2.179339 1.107827 3.251571 5.947539 4.385492 4.637615 8.248868 4.858993 5.745525 5.948343 2.514255 8.845803 7.972994 7.205580 8.653641 7.584125 6.974957 1.789380 0.000000 6.512972 7.333449 5.917131 5.008682 3.895220 5.145319 6.340024 7.914920 4.580719 2.836275 5.399560 8.125261 8.377260 2.180212 1.106764 3.249058 6.176499 4.527861 5.236583 8.596170 4.101259 5.422159 5.191956 2.953678 9.197668 8.028296 7.579896 9.432672 8.431019 7.866133 1.791097 1.778081 0.000000 6.142413 7.340805 7.407337 5.776562 4.256014 6.389771 6.411845 7.087097 4.193884 3.510848 6.611008 6.721402 7.467730 2.148047 2.744739 1.096193 7.470511 6.364077 6.108429 8.020959 3.450273 4.381163 5.177945 4.264732 7.612944 6.744426 5.837497 8.310298 7.939230 6.707668 2.400619 3.527490 3.509750 0.000000 4.501553 5.658291 6.343499 4.480772 3.040014 5.322217 4.800369 5.339603 2.784333 2.792133 5.435543 4.887472 5.881077 2.156813 3.528925 1.094264 6.320629 5.583535 5.047753 6.254900 2.364816 2.669384 3.853857 3.739386 5.802214 4.879237 4.050766 6.696649 6.453081 5.235744 3.732814 4.178562 4.203104 1.865267 0.000000 C13H19NO2 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 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:16,15,12,13,9,6,10,11,14,8,5,7,4,3,2,1/E:(3,4)/CRV:1.3,7.3,8.2,9.3,11.3,12.3,14.1,15.1/rA:35OO1N1CC3CC3CCC3C2CCC3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s1;s5;s5;s3s4;s8;s8;s10;s14;s14;s6;s6;s6;s8;s9;s9;s9;s10;s12;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6053514 0.3610885 0.2812185 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= 9045 NPrTT= 45543 LenC2= 8346 LenP2D= 27240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.47D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 195 195 195 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.584678126273 -710.516204736876 0.068473389396 -710.775776520482 -0.259571783606 -710.860459235815 -0.084682715333 -710.980618142488 -0.120158906674 -710.988146078184 -0.007527935695 -710.989468120097 -0.001322041913 -710.989841615220 -0.000373495124 -710.989864050625 -0.000022435405 -710.989868246021 -0.000004195396 -710.989862046519 0.000006199501 -710.989862267743 -0.000000221223 -710.989862151932 0.000000115811 -710.989862348102 -0.000000196169 -710.989862367949 -0.000000019847 -710.989862369094 -0.000000001145 -710.989862369141 -0.000000000047 -710.989862369177 -0.000000000036 -710.989862369 18 7.073189602051e+02 -3.862902578577e+03 1.340703939408e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 402653184 MDV= 208439694 LenX= 208439694 LenY= 208400049 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024991. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.28D-15 1.00D-09 XBig12= 2.49D+02 6.94D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 1.44D+02 2.57D+00. 105 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 9.60D-01 7.43D-02. 105 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 7.15D-04 3.61D-03. 55 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 3.65D-08 3.35D-05. 4 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 1.73D-12 1.27D-07. 1 vectors produced by pass 6 Test12= 8.28D-15 1.00D-09 XBig12= 5.74D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 480 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.993 -10.109 165.344 7.375 1.675 131.595 249.286 -31.928 308.450 27.358 -10.516 232.914 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2192.400S 2018-03-25T14:06:38.000+02:00 -18.81637 -18.77428 -14.01265 -10.04396 -9.97984 -9.97614 -9.94632 -9.93627 -9.92511 -9.91297 -9.91205 -9.90313 -9.90163 -9.89662 -9.89570 -9.89563 -1.02078 -0.94414 -0.83698 -0.78395 -0.74441 -0.72982 -0.69121 -0.64037 -0.63853 -0.62326 -0.61482 -0.58666 -0.53513 -0.51382 -0.48052 -0.46557 -0.45294 -0.43258 -0.41923 -0.41623 -0.40902 -0.39700 -0.38709 -0.37802 -0.37642 -0.36544 -0.36283 -0.35901 -0.35870 -0.35320 -0.33801 -0.33596 -0.33113 -0.32825 -0.32318 -0.31093 -0.30416 -0.29776 -0.28694 -0.28619 -0.26879 -0.25803 -0.24012 -0.20686 -0.07011 -0.05369 -0.01440 -0.01073 0.01597 0.04043 0.06475 0.07892 0.08910 0.09001 0.10214 0.10410 0.10840 0.11803 0.12044 0.12511 0.13118 0.13312 0.14052 0.14983 0.15042 0.15519 0.15884 0.16557 0.17483 0.17693 0.17990 0.18255 0.18638 0.19231 0.19653 0.20164 0.21533 0.22155 0.23524 0.23740 0.24821 0.25553 0.26295 0.26771 0.27151 0.27407 0.28122 0.28831 0.30470 0.30709 0.31586 0.32191 0.32247 0.33956 0.34427 0.35030 0.36607 0.37093 0.37531 0.38608 0.39487 0.39826 0.41679 0.41901 0.43114 0.43975 0.45050 0.46020 0.47179 0.48530 0.48833 0.50878 0.51235 0.53628 0.54917 0.56888 0.57907 0.58847 0.59344 0.61213 0.64023 0.64583 0.67784 0.68232 0.74686 0.76849 0.77644 0.80747 0.81576 0.83445 0.84996 0.86560 0.87726 0.92329 0.92914 0.93356 0.95045 0.96148 0.97742 1.00220 1.01647 1.03220 1.05268 1.05469 1.07470 1.08223 1.09599 1.09948 1.11003 1.11336 1.13596 1.14847 1.16384 1.17901 1.19083 1.22064 1.23274 1.25070 1.27050 1.29717 1.30302 1.36455 1.38053 1.43444 1.71710 1.76855 22.34591 22.44850 22.47618 22.54658 22.57380 22.59978 22.61130 22.61478 22.61881 22.64148 22.68401 22.68648 22.74978 31.49496 41.51969 41.55408 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 31 32 33 34 35 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.269573 -0.206977 0.002743 0.045281 0.377249 -0.765207 0.211971 0.038043 -0.851289 -0.372622 -0.199283 -0.683623 -0.685366 0.418601 -0.809295 -0.706934 0.243434 0.236154 0.256295 0.237462 0.257387 0.234639 0.262735 0.225060 0.218605 0.253092 0.220635 0.212718 0.232070 0.226870 0.226349 0.223773 0.235740 0.221186 0.232073 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C C C C C C C C C C -0.269573 -0.206977 0.002743 0.045281 0.377249 -0.029324 0.211971 0.275506 -0.096528 -0.147561 -0.199283 0.008709 -0.013708 0.418601 -0.123433 -0.253675 0.00000 -1.33863834e-01 -2.20121376e+00 8.76240388e-01 1.63993235e+02 -1.01089645e+01 1.65343586e+02 7.37543945e+00 1.67484370e+00 1.31594980e+02 -21.8441 -10.3412 -5.6384 -0.0005 -0.0005 0.0004 12.6554 27.8347 43.6699 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.1578 27.7477 43.6648 66.7972 74.1120 96.9617 110.1694 132.5899 157.5034 173.1186 183.3441 189.2782 197.6320 221.7720 234.5272 247.1373 281.2868 293.8152 308.5591 329.5433 357.8116 394.8084 404.0226 414.6235 429.9101 464.6778 482.4952 499.6235 527.0681 579.3970 655.8515 701.6345 722.2000 752.9056 770.6569 835.4113 867.6136 883.7277 895.8202 921.3252 927.0276 936.7474 942.2793 963.2472 1004.3803 1012.1537 1043.9277 1050.9800 1077.7432 1084.5090 1103.5189 1136.7736 1157.2247 1164.9447 1183.2545 1197.5994 1265.7144 1319.2788 1333.1478 1364.7014 1381.1100 1386.8551 1392.3553 1396.3735 1404.1456 1424.8213 1457.0542 1461.6313 1464.8663 1467.0702 1472.8985 1473.9726 1476.0468 1479.7387 1481.8321 1487.0474 1623.8537 1642.1345 1660.1268 2194.4728 2967.7033 2969.4163 2989.7119 2994.0108 3005.0353 3026.7113 3044.4244 3046.2407 3085.5421 3091.1724 3094.8611 3095.0435 3098.5197 3099.3049 3101.8025 3103.6477 3104.6718 3123.4403 3206.4687 3.3839 3.6404 3.0391 3.6939 5.0195 5.3237 3.4283 3.7496 2.0781 1.6547 1.8812 1.8681 1.5836 1.6621 1.6972 1.4955 2.2768 1.0914 2.6101 4.1625 2.9220 3.4892 3.9128 3.2920 3.5656 3.5022 3.2720 3.4763 2.3901 5.0862 1.9800 2.0705 3.2371 4.3808 4.0136 3.5893 2.2007 2.1977 2.1105 2.0877 1.2192 1.3242 1.3829 1.8530 1.4392 1.8337 1.4778 1.5221 2.9325 2.6459 1.7560 2.7728 2.0739 2.8084 2.0703 3.2440 2.7267 1.3335 1.4382 1.5657 1.2540 1.1856 1.2079 1.2287 1.2545 1.2007 1.0504 1.0485 1.0490 1.0611 1.0522 1.0553 1.0563 1.0587 1.0498 1.0481 11.6023 4.9490 6.5545 12.6600 1.0404 1.0374 1.0355 1.0358 1.0345 1.0865 1.0936 1.0969 1.0994 1.0987 1.0949 1.0986 1.1009 1.0932 1.0716 1.1007 1.0885 1.1017 1.1140 0.0006 0.0017 0.0034 0.0097 0.0162 0.0295 0.0245 0.0388 0.0304 0.0292 0.0373 0.0394 0.0364 0.0482 0.0550 0.0538 0.1061 0.0555 0.1464 0.2663 0.2204 0.3204 0.3763 0.3334 0.3883 0.4455 0.4488 0.5113 0.3912 1.0060 0.5018 0.6006 0.9948 1.4631 1.4045 1.4759 0.9760 1.0112 0.9979 1.0441 0.6173 0.6846 0.7234 1.0130 0.8554 1.1068 0.9489 0.9905 2.0069 1.8335 1.2599 2.1112 1.6364 2.2456 1.7078 2.7413 2.5737 1.3674 1.5060 1.7180 1.4093 1.3435 1.3797 1.4115 1.4573 1.4362 1.3139 1.3198 1.3262 1.3456 1.3449 1.3508 1.3559 1.3658 1.3582 1.3656 18.0256 7.8630 10.6431 35.9208 5.3986 5.3893 5.4535 5.4708 5.5040 5.8645 5.9718 5.9970 6.1667 6.1854 6.1791 6.2003 6.2273 6.1867 6.0747 6.2466 6.1815 6.3323 6.7482 0.0233 0.4668 0.4213 0.1380 0.3482 2.1947 0.6993 2.5360 0.6989 0.1100 2.7845 2.0737 1.8021 0.5061 0.6892 2.6263 0.6664 0.0723 2.4238 0.9869 1.3218 10.4111 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