Gaussian 09 GINC-KIMIK2029 CBGUSER 000078707 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.1652999999999 0 1 AuxInfo=1/0/N:13,14,17,18,9,10,6,7,15,16,11,12,8,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:32O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s6;s7;s2s9;s3s10;s6;s7;s4s11;s5s12;s13s15;s14s16;s9;s10;s13;s14;s17;s18;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3133.inp" -scrdir="/scratch/" chk=000078707.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078707 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 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 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 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 12 13 13 14 14 15 16 17 18 8 11 25 26 12 27 28 15 29 30 16 31 32 8 9 13 8 10 14 11 19 12 20 15 16 17 21 18 22 17 18 23 24 1.24 1.4128 1.0116 1.0094 1.4128 1.0117 1.0094 1.4127 1.0094 1.0118 1.4127 1.0095 1.0118 1.4543 1.395 1.3949 1.4941 1.3753 1.3756 1.3948 1.0866 1.3948 1.0867 1.3949 1.3949 1.3948 1.0867 1.3948 1.0856 1.3949 1.395 1.0871 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 25 12 12 27 15 15 29 16 16 31 8 8 9 8 8 10 1 1 6 6 6 11 7 7 12 2 2 9 3 3 10 6 6 17 7 7 18 4 4 11 5 5 12 13 13 15 14 14 16 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 25 26 26 27 28 28 29 30 30 31 32 32 9 13 13 10 14 14 6 7 7 11 19 19 12 20 20 9 15 15 10 16 16 17 21 21 18 22 22 11 17 17 12 18 18 15 23 23 16 24 24 119.6158 121.1087 119.2755 119.5713 121.1289 119.2998 121.1287 119.5752 119.2958 121.1268 119.5815 119.2917 120.0208 119.979 120.0001 118.6006 118.5341 122.8653 120.2691 117.3174 122.4135 119.9993 121.633 118.3677 118.5758 120.8809 120.5433 119.0726 120.9322 119.9951 119.0789 120.9283 119.9928 119.9997 121.4491 118.5511 118.567 121.648 119.7849 120.944 119.0467 120.0093 120.9501 119.0429 120.007 119.9964 119.2373 120.7663 119.9921 119.2259 120.782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 9 9 13 13 8 8 13 13 8 8 9 9 10 10 14 14 8 8 14 14 8 8 10 10 6 6 19 19 7 7 20 20 2 2 9 9 3 3 10 10 6 6 21 21 7 7 22 22 4 4 11 11 5 5 12 12 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 8 8 8 8 9 9 9 9 13 13 13 13 8 8 8 8 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 9 15 9 15 10 16 10 16 11 17 11 17 12 18 12 18 1 7 1 7 11 19 11 19 17 21 17 21 1 6 1 6 12 20 12 20 18 22 18 22 2 15 2 15 3 16 3 16 4 17 4 17 5 18 5 18 15 23 15 23 16 24 16 24 13 23 13 23 14 24 14 24 0.0344 -179.9775 179.9476 -0.0642 -0.0357 179.9654 -179.9407 0.0604 -0.1418 179.8918 -179.9406 0.093 -0.0694 179.9605 -179.9617 0.0682 179.9657 -0.0236 -0.0212 179.9895 -179.9915 0.0103 -0.0046 179.9973 179.9821 -0.0113 -0.0048 -179.9982 89.9981 -90.0123 -89.9808 90.0088 -179.9929 0.0001 -0.015 179.9781 179.9934 -0.0011 0.0154 -179.9791 179.9977 0.0094 -0.0041 -179.9924 -179.992 0.0069 0.015 -179.9861 0.041 -179.9929 -179.9709 -0.0048 0.0291 179.9989 -179.9698 0.0 0.0094 179.9974 -179.997 -0.0091 -0.0078 179.992 179.9868 -0.0135 179.9621 -0.0256 -0.0046 -179.9923 179.9708 -0.0289 0.0004 -179.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8217 LenP2D= 26979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.67D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00285 0.00526 0.01217 0.01468 0.01546 0.01671 0.01710 0.01864 0.01966 0.01983 0.01993 0.02012 0.02045 0.02107 0.02154 0.02157 0.02161 0.02164 0.02169 0.02210 0.02267 0.02283 0.02293 0.02465 0.02551 0.02918 0.02970 0.03261 0.03388 0.11407 0.13155 0.15206 0.15823 0.15948 0.15989 0.15997 0.16002 0.16009 0.16018 0.16033 0.16053 0.16106 0.16298 0.21576 0.22384 0.22925 0.23567 0.24289 0.24525 0.24690 0.24983 0.25015 0.25299 0.25668 0.25795 0.27221 0.33870 0.35014 0.35153 0.35168 0.35190 0.35296 0.35920 0.36522 0.40292 0.41407 0.42048 0.42483 0.42703 0.43235 0.43639 0.44446 0.44716 0.45550 0.45657 0.45758 0.45818 0.45909 0.46046 0.46299 0.46357 0.46425 0.46620 0.46858 0.47641 0.48394 0.49770 0.49981 0.56580 0.88413 RFO step: Lambda=-1.58974028D-07. 1 2 0.00089012 0.00000072 0.00000069 0.00000018 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.41826 2.68415 1.92693 1.93227 2.68153 1.92756 1.93267 2.65244 1.92936 1.92399 2.64965 1.92806 1.92311 2.82908 2.69012 2.68431 2.83135 2.68770 2.68595 2.66433 2.07148 2.65608 2.07225 2.71133 2.71733 2.65596 2.06781 2.66376 2.06758 2.68213 2.67885 2.07349 2.07370 2.04282 2.04271 2.00403 2.03635 2.04190 2.00072 2.04946 2.07119 2.03851 2.05617 2.07889 2.04414 2.14663 2.06567 2.06978 2.05655 2.15282 2.06932 2.08879 2.08734 2.10705 2.11790 2.08753 2.07741 2.12343 2.05347 2.10576 2.14062 2.05675 2.08506 2.14303 2.05762 2.08215 2.10628 2.06519 2.11149 2.10133 2.09394 2.08739 2.06563 2.13868 2.07887 2.06525 2.13967 2.07802 2.10777 2.09502 2.07987 2.10955 2.09297 2.08052 0.08650 -3.01303 -2.39469 0.78896 0.07155 -3.03980 -2.39288 0.77896 0.49212 -2.65310 3.10341 -0.04182 0.47231 -2.69286 3.12669 -0.03849 -2.63541 0.50727 0.45501 -2.68550 3.07821 -0.03473 -0.01210 -3.12504 -3.08561 0.03343 0.00711 3.12615 0.40080 -2.74188 -2.63734 0.50317 -3.08950 0.01739 -0.04628 3.06061 3.08324 -0.02344 0.04581 -3.06087 -3.10848 -0.00961 0.00462 3.10350 -3.11800 -0.00706 0.05933 -3.11292 -0.00808 3.13701 -3.10900 0.03609 0.00896 -3.10990 -3.10347 0.06085 0.01990 3.12628 -3.09853 0.00785 0.00802 3.13147 3.11483 -0.04490 3.10379 -0.00289 -0.04146 3.13504 3.10364 -0.01993 -0.06169 3.09791 0.00006 0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00000 -0.00006 0.00000 0.00000 0.00007 0.00005 0.00001 0.00004 0.00002 0.00005 0.00005 0.00005 0.00004 0.00002 0.00002 0.00005 0.00000 0.00003 0.00002 0.00000 0.00001 0.00006 0.00001 0.00006 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00007 0.00000 0.00005 0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00002 0.00004 -0.00006 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00006 0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 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 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 -0.00008 0.00010 0.00002 0.00004 0.00004 0.00001 0.00003 0.00002 0.00004 0.00001 0.00015 0.00009 0.00004 0.00005 0.00002 -0.00004 -0.00004 -0.00006 -0.00003 -0.00005 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00004 -0.00001 -0.00001 -0.00009 -0.00016 -0.00012 0.00007 -0.00011 0.00005 -0.00019 0.00003 0.00003 -0.00038 -0.00005 0.00016 0.00004 -0.00004 -0.00001 0.00003 -0.00009 0.00006 -0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00007 0.00005 0.00002 0.00007 -0.00008 0.00001 0.00010 -0.00011 0.00001 0.00003 -0.00001 -0.00003 0.00001 -0.00003 0.00002 -0.00007 0.00004 0.00003 -0.00017 0.00011 0.00005 -0.00005 0.00005 -0.00001 -0.00007 0.00002 0.00005 0.00032 0.00037 0.00091 0.00095 0.00052 0.00055 0.00049 0.00052 -0.00023 -0.00023 -0.00048 -0.00048 0.00024 0.00019 -0.00031 -0.00036 -0.00042 -0.00053 -0.00045 -0.00057 -0.00009 -0.00012 -0.00005 -0.00008 0.00007 0.00007 0.00004 0.00004 0.00032 0.00043 0.00029 0.00040 -0.00015 -0.00007 -0.00013 -0.00004 0.00010 0.00014 0.00007 0.00010 0.00006 0.00001 0.00009 0.00004 0.00011 0.00009 0.00003 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00006 -0.00001 -0.00004 0.00001 0.00002 0.00005 0.00002 0.00005 0.00003 0.00004 0.00000 0.00000 -0.00005 -0.00009 -0.00006 -0.00009 -0.00002 -0.00002 -0.00007 -0.00007 0.00006 0.00008 0.00000 -0.00005 -0.00007 -0.00004 -0.00004 -0.00021 -0.00004 -0.00002 0.00002 0.00004 0.00000 0.00008 0.00004 0.00010 0.00014 0.00009 0.00008 0.00002 0.00003 0.00007 -0.00001 0.00007 0.00007 -0.00002 0.00003 0.00009 0.00001 0.00012 0.00001 0.00002 0.00000 -0.00004 0.00030 -0.00002 -0.00010 0.00002 -0.00001 0.00012 0.00009 0.00019 -0.00048 -0.00017 -0.00001 0.00022 -0.00013 -0.00009 0.00005 -0.00005 0.00000 0.00000 0.00007 -0.00006 0.00003 0.00003 -0.00006 -0.00002 0.00003 -0.00001 -0.00015 0.00008 0.00007 -0.00006 0.00006 0.00000 0.00008 -0.00008 0.00001 0.00001 -0.00003 0.00001 0.00019 -0.00010 -0.00009 -0.00010 0.00006 0.00003 0.00001 -0.00006 0.00004 -0.00002 -0.00002 0.00004 0.00122 0.00115 0.00088 0.00081 -0.00025 -0.00035 -0.00011 -0.00021 -0.00207 -0.00191 -0.00122 -0.00106 0.00002 0.00001 -0.00142 -0.00142 -0.00090 -0.00034 -0.00078 -0.00022 0.00017 0.00042 0.00005 0.00030 -0.00020 -0.00005 -0.00007 0.00007 0.00009 -0.00047 0.00012 -0.00044 -0.00003 -0.00007 -0.00006 -0.00010 -0.00008 0.00002 -0.00005 0.00005 -0.00010 -0.00002 -0.00035 -0.00027 0.00007 0.00017 0.00012 0.00022 0.00024 0.00008 0.00017 0.00002 -0.00009 -0.00008 -0.00018 -0.00018 0.00007 -0.00005 -0.00008 -0.00019 0.00004 0.00009 -0.00006 -0.00001 -0.00020 -0.00008 -0.00004 0.00008 0.00009 0.00003 0.00008 0.00002 -0.00002 0.00018 0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00019 0.00000 -0.00001 0.00018 0.00013 0.00003 0.00013 0.00006 0.00006 0.00010 0.00002 0.00005 -0.00002 0.00001 0.00005 -0.00002 0.00006 0.00005 -0.00002 0.00003 0.00008 0.00001 0.00009 -0.00003 0.00001 -0.00001 -0.00013 0.00014 -0.00014 -0.00003 -0.00009 0.00004 -0.00007 0.00012 0.00022 -0.00086 -0.00022 0.00015 0.00026 -0.00017 -0.00009 0.00008 -0.00013 0.00005 -0.00002 0.00005 -0.00003 0.00001 0.00005 -0.00006 -0.00008 0.00008 0.00001 -0.00008 0.00000 0.00008 0.00004 -0.00005 0.00001 0.00011 -0.00009 -0.00002 0.00002 -0.00006 0.00003 0.00012 -0.00005 -0.00007 -0.00026 0.00018 0.00009 -0.00003 -0.00001 0.00004 -0.00009 0.00000 0.00009 0.00155 0.00152 0.00179 0.00176 0.00028 0.00020 0.00038 0.00031 -0.00231 -0.00215 -0.00170 -0.00154 0.00025 0.00020 -0.00173 -0.00178 -0.00132 -0.00087 -0.00124 -0.00079 0.00008 0.00030 0.00000 0.00022 -0.00013 0.00002 -0.00004 0.00011 0.00041 -0.00004 0.00041 -0.00004 -0.00018 -0.00014 -0.00018 -0.00014 0.00002 0.00016 0.00002 0.00015 -0.00003 -0.00001 -0.00025 -0.00023 0.00018 0.00026 0.00014 0.00022 0.00023 0.00008 0.00021 0.00006 -0.00015 -0.00009 -0.00022 -0.00017 0.00009 0.00000 -0.00006 -0.00014 0.00007 0.00013 -0.00007 -0.00001 -0.00026 -0.00017 -0.00010 -0.00001 0.00007 0.00001 0.00001 -0.00005 2.41825 2.68433 1.92695 1.93226 2.68150 1.92753 1.93265 2.65224 1.92935 1.92398 2.64982 1.92819 1.92314 2.82921 2.69018 2.68437 2.83145 2.68773 2.68601 2.66430 2.07148 2.65613 2.07223 2.71139 2.71738 2.65594 2.06784 2.66385 2.06759 2.68222 2.67882 2.07350 2.07369 2.04270 2.04285 2.00389 2.03632 2.04181 2.00075 2.04939 2.07131 2.03872 2.05531 2.07867 2.04429 2.14689 2.06551 2.06969 2.05663 2.15268 2.06937 2.08877 2.08739 2.10703 2.11790 2.08759 2.07734 2.12335 2.05354 2.10577 2.14054 2.05675 2.08513 2.14307 2.05757 2.08216 2.10639 2.06510 2.11147 2.10135 2.09388 2.08743 2.06576 2.13863 2.07880 2.06499 2.13985 2.07811 2.10774 2.09501 2.07991 2.10946 2.09298 2.08061 0.08805 -3.01151 -2.39291 0.79072 0.07182 -3.03960 -2.39250 0.77926 0.48981 -2.65525 3.10171 -0.04336 0.47257 -2.69266 3.12496 -0.04027 -2.63673 0.50640 0.45377 -2.68628 3.07829 -0.03443 -0.01210 -3.12482 -3.08573 0.03345 0.00707 3.12625 0.40121 -2.74192 -2.63693 0.50312 -3.08967 0.01726 -0.04647 3.06046 3.08326 -0.02328 0.04583 -3.06072 -3.10852 -0.00962 0.00437 3.10327 -3.11781 -0.00680 0.05947 -3.11270 -0.00785 3.13709 -3.10879 0.03615 0.00882 -3.11000 -3.10369 0.06068 0.01999 3.12628 -3.09859 0.00770 0.00809 3.13160 3.11477 -0.04491 3.10354 -0.00306 -0.04155 3.13504 3.10371 -0.01992 -0.06169 3.09786 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000022 0.004694 0.000890 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.857474e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 12 13 13 14 14 15 16 17 18 8 11 25 26 12 27 28 15 29 30 16 31 32 8 9 13 8 10 14 11 19 12 20 15 16 17 21 18 22 17 18 23 24 1.2797 1.4204 1.0197 1.0225 1.419 1.02 1.0227 1.4036 1.021 1.0181 1.4021 1.0203 1.0177 1.4971 1.4235 1.4205 1.4983 1.4223 1.4213 1.4099 1.0962 1.4055 1.0966 1.4348 1.4379 1.4055 1.0942 1.4096 1.0941 1.4193 1.4176 1.0972 1.0974 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 11 11 25 12 12 27 15 15 29 16 16 31 8 8 9 8 8 10 1 1 6 6 6 11 7 7 12 2 2 9 3 3 10 6 6 17 7 7 18 4 4 11 5 5 12 13 13 15 14 14 16 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 25 26 26 27 28 28 29 30 30 31 32 32 9 13 13 10 14 14 6 7 7 11 19 19 12 20 20 9 15 15 10 16 16 17 21 21 18 22 22 11 17 17 12 18 18 15 23 23 16 24 24 117.0452 117.0388 114.8224 116.6743 116.9922 114.6325 117.4255 118.6702 116.7978 117.8101 119.1114 117.1208 122.9927 118.3543 118.5899 117.8316 123.3472 118.5632 119.6789 119.5958 120.7253 121.3466 119.6069 119.0266 121.6637 117.6551 120.651 122.6488 117.8429 119.465 122.7867 117.8929 119.2981 120.6809 118.3268 120.9795 120.3971 119.974 119.5989 118.3521 122.5373 119.1103 118.3303 122.5943 119.0619 120.7663 120.0357 119.1678 120.8685 119.9184 119.2051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 9 9 13 13 8 8 13 13 8 8 9 9 10 10 14 14 8 8 14 14 8 8 10 10 6 6 19 19 7 7 20 20 2 2 9 9 3 3 10 10 6 6 21 21 7 7 22 22 4 4 11 11 5 5 12 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 8 8 8 8 9 9 9 9 13 13 13 13 8 8 8 8 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 9 15 9 15 10 16 10 16 11 17 11 17 12 18 12 18 1 7 1 7 11 19 11 19 17 21 17 21 1 6 1 6 12 20 12 20 18 22 18 22 2 15 2 15 3 16 3 16 4 17 4 17 5 18 5 18 15 23 15 23 16 24 16 24 13 23 13 23 14 24 14 4.9562 -172.634 -137.2058 45.204 4.0992 -174.1677 -137.1021 44.631 28.1965 -152.0116 177.8121 -2.396 27.0615 -154.2895 179.1459 -2.2051 -150.9981 29.0643 26.07 -153.8676 176.3683 -1.9901 -0.6933 -179.0516 -176.7922 1.9155 0.4073 179.115 22.9643 -157.0982 -151.1083 28.8292 -177.0152 0.9966 -2.6518 175.3599 176.6566 -1.3431 2.6249 -175.3749 -178.103 -0.5504 0.2647 177.8173 -178.648 -0.4044 3.3991 -178.3573 -0.4632 179.7376 -178.1328 2.068 0.5135 -178.1844 -177.8159 3.4863 1.1403 179.1227 -177.5329 0.4496 0.4595 179.42 178.4668 -2.5727 177.8342 -0.1655 -2.3754 179.6248 177.8257 -1.1421 -3.5348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1652999999999 AuxInfo=1/0/N:13,14,17,18,9,10,6,7,15,16,11,12,8,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:32O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s6;s7;s2s9;s3s10;s6;s7;s4s11;s5s12;s13s15;s14s16;s9;s10;s13;s14;s17;s18;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.995836 0.000000 5.499703 7.039381 0.000000 6.368016 2.847504 9.041421 0.000000 6.322354 7.631528 2.847521 9.926315 0.000000 2.338972 3.699870 5.710344 4.202216 6.552141 0.000000 2.338913 5.171422 3.670008 6.584209 4.162464 2.583965 0.000000 1.240028 4.887661 4.887724 5.656523 5.656545 1.454326 1.494102 0.000000 3.592532 2.420008 5.578592 3.714740 6.293121 1.394965 2.953609 2.467996 0.000000 3.174661 5.557152 2.420056 7.157746 3.714700 3.400397 1.375296 2.468012 3.572322 0.000000 4.753628 1.412766 6.738425 2.442962 7.484292 2.416006 4.348268 3.746888 1.394808 4.891951 0.000000 4.428761 6.277931 1.412765 8.227989 2.442999 4.656823 2.381573 3.746919 4.591774 1.394774 5.860145 0.000000 2.779791 4.202463 6.955770 3.699482 7.916456 1.394924 3.848979 2.467441 2.416117 4.640577 2.789819 5.962041 0.000000 3.173824 5.556230 4.202428 7.156900 3.699469 3.399629 1.375567 2.467392 3.571459 2.415960 4.891020 2.789784 4.639747 0.000000 4.985163 2.442851 7.821754 1.412730 8.703589 2.789614 5.200357 4.243940 2.415884 5.822553 1.394883 6.942607 2.415872 5.821517 0.000000 4.937453 6.608474 2.442790 8.713577 1.412702 5.171507 2.749891 4.243993 5.024159 2.415815 6.288181 1.394869 6.522810 2.415912 7.439222 0.000000 4.173479 3.714840 7.916387 2.419694 8.892764 2.415974 4.999816 3.746517 2.789807 5.718829 2.416096 6.985924 1.394806 5.717815 1.394853 7.539620 0.000000 4.428163 6.277107 3.714892 8.227254 2.419725 4.656261 2.381714 3.746509 4.591096 2.789738 5.859363 2.416159 5.961399 1.394794 6.941738 1.394973 6.985098 0.000000 3.947115 2.612471 4.817986 4.577500 5.348999 2.171764 2.599050 2.713123 1.086589 3.060426 2.136905 3.829579 3.411516 3.059688 3.389318 4.160835 3.876080 3.828977 0.000000 3.242908 5.632280 2.650558 6.995127 4.599625 3.430585 2.146316 2.675299 3.698868 1.086745 4.901676 2.160324 4.494718 3.397070 5.697275 3.404315 5.527028 3.876447 3.388670 0.000000 2.506856 5.289041 7.354938 4.557358 8.359704 2.169950 4.200101 2.709127 3.410495 5.005383 3.876318 6.366707 1.086748 5.004667 3.390743 6.947762 2.139028 6.366150 4.326823 4.810256 0.000000 3.254331 5.637235 5.288027 7.004184 4.569138 3.442196 2.153554 2.687112 3.707138 3.401153 4.909372 3.875379 4.507135 1.085600 5.706623 3.398270 5.538264 2.151351 3.393963 4.294045 4.823386 0.000000 4.825757 4.602083 8.893762 2.653973 9.929720 3.395947 5.956551 4.612517 3.876833 6.679516 3.406332 7.983848 2.146730 6.678522 2.163034 8.561404 1.087095 7.983022 4.963163 6.423436 2.445184 6.435075 0.000000 5.239215 6.845311 4.602309 8.840987 2.654285 5.453914 3.365372 4.612373 5.334517 3.876792 6.519516 3.406524 6.714246 2.146623 7.605119 2.163334 7.689412 1.087126 4.570571 4.963461 7.115499 2.464864 8.672692 0.000000 6.159625 1.011642 6.463893 3.858948 6.898826 4.001667 4.951489 4.968429 2.612627 5.227156 2.105210 5.747361 4.775624 5.226545 3.350376 5.990229 4.518020 5.746794 2.366180 5.411069 5.850114 5.414424 5.476285 6.277717 0.000000 6.857214 1.009380 7.975616 2.536208 8.587941 4.526501 6.164752 5.798580 3.341083 6.543234 2.118560 7.264259 4.810443 6.542581 2.672019 7.598839 4.057796 7.263664 3.619998 6.564293 5.879622 6.569787 4.779292 7.794867 1.743833 0.000000 5.516897 7.080239 1.011727 8.906704 3.859036 5.707716 3.978638 4.967764 5.636656 2.612033 6.728454 2.104820 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-169.0616 -13.5704 106.2717 11.0905 29.0445 -12.0721 -925.8597 -974.8320 -299.4693 -3.6335 9.8064 -50.9253 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 0 228.1652999999999 AuxInfo=1/0/N:13,14,17,18,9,10,6,7,15,16,11,12,8,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:32O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s6;s7;s2s9;s3s10;s6;s7;s4s11;s5s12;s13s15;s14s16;s9;s10;s13;s14;s17;s18;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.099356 0.000000 5.144696 8.730531 0.000000 6.440325 2.764821 10.364099 0.000000 6.429286 8.262043 2.767267 10.256977 0.000000 2.403340 3.784460 6.303148 4.259298 6.700013 0.000000 2.403400 5.430623 3.782272 6.691264 4.257360 2.603492 0.000000 1.279690 5.048547 4.980028 5.753482 5.752938 1.497084 1.498285 0.000000 3.664409 2.483163 6.666926 3.724898 6.649400 1.423548 3.102274 2.566852 0.000000 2.837441 6.658610 2.479749 7.995897 3.720158 3.845611 1.422272 2.501500 4.379617 0.000000 4.831410 1.420391 8.057136 2.437503 7.884695 2.470325 4.500226 3.857254 1.409900 5.789426 0.000000 4.224469 7.442335 1.419003 9.060958 2.438699 5.048876 2.469237 3.811804 5.363835 1.405537 6.749595 0.000000 2.858629 4.256576 7.483829 3.753045 7.997241 1.420475 3.839216 2.505777 2.445312 5.004316 2.837114 6.276410 0.000000 3.665918 5.106226 4.259043 6.652055 3.755458 3.107686 1.421346 2.570290 3.144721 2.444625 4.398887 2.840708 4.361338 0.000000 5.067357 2.445348 9.014432 1.403610 9.026871 2.856423 5.319160 4.351053 2.456926 6.619317 1.434775 7.717424 2.455747 5.374924 0.000000 5.066292 7.172492 2.447527 9.010168 1.402132 5.320425 2.856142 4.352237 5.366265 2.453830 6.656386 1.437947 6.608856 2.459066 7.737804 0.000000 4.240275 3.742536 8.742774 2.475395 9.050041 2.455708 5.030939 3.806763 2.819164 6.270706 2.460581 7.492522 1.405475 5.332983 1.419324 7.691801 0.000000 4.819596 6.079530 3.741792 7.890787 2.473250 4.503925 2.456571 3.851507 4.401372 2.815382 5.590790 2.461217 5.770768 1.409604 6.671316 1.417588 6.720222 0.000000 3.993924 2.718462 6.028156 4.599745 5.827078 2.184027 2.802684 2.796998 1.096177 3.958334 2.165462 4.740251 3.440408 2.653734 3.446969 4.622141 3.915217 3.705800 0.000000 2.493596 7.177475 2.745087 8.284178 4.614193 4.092992 2.161754 2.654500 4.829341 1.096590 6.212259 2.179352 5.078910 3.425703 6.899614 3.456465 6.402539 3.910625 4.554664 0.000000 2.547631 5.350490 7.519940 4.650595 8.288697 2.165682 4.095327 2.674524 3.430316 5.085250 3.931061 6.408429 1.094240 4.805663 3.451856 6.893947 2.180816 6.185306 4.335787 4.991553 0.000000 4.003294 4.411866 5.351899 5.853370 4.639170 2.820364 2.184308 2.808198 2.668733 3.439589 3.718221 3.933797 3.939947 1.094114 4.647591 3.445001 4.709901 2.169700 2.375733 4.329398 4.520692 0.000000 4.905234 4.619062 9.655046 2.718362 10.046820 3.448916 5.978569 4.677767 3.916365 7.175301 3.453254 8.433672 2.173275 6.325121 2.176335 8.679718 1.097246 7.717395 5.012359 7.223668 2.517967 5.691713 0.000000 5.782771 6.204425 4.619238 8.124758 2.717622 5.172964 3.449806 4.742001 4.879126 3.912681 5.895494 3.454477 6.391155 2.175819 7.010797 2.175272 7.196176 1.097355 4.164482 5.007685 6.884452 2.497703 8.188283 0.000000 6.251199 1.019687 8.263194 3.779814 7.663750 4.075155 5.254582 5.128724 2.660845 6.380452 2.091503 7.017925 4.825659 4.838140 3.353110 6.668585 4.543262 5.637675 2.465025 6.971191 5.902379 4.263374 5.494971 5.720039 0.000000 6.887010 1.022512 9.565867 2.601789 8.912618 4.506836 6.210968 5.831912 3.290281 7.495404 2.093685 8.242039 4.801850 5.750114 2.709333 7.865443 4.080873 6.679736 3.584779 8.058241 5.883351 4.930179 4.817410 6.672671 1.720670 0.000000 4.968251 9.053729 1.020020 10.541515 3.783672 6.422079 4.067278 5.033270 6.909173 2.652860 8.304397 2.086516 7.518917 4.824229 9.178747 3.354278 8.815292 4.540872 6.354828 2.490323 7.462439 5.905012 9.679602 5.494627 8.635548 9.936894 0.000000 5.912019 9.502456 1.022723 11.147709 2.603078 7.081119 4.502392 5.753230 7.455698 3.285844 8.841169 2.092101 8.237078 4.795365 9.796550 2.707357 9.506681 4.070319 6.813174 3.601140 8.236865 5.863513 10.405311 4.803334 9.025582 10.292819 1.719305 0.000000 7.021172 2.448145 10.649894 1.020972 10.465324 4.794451 7.095922 6.266535 4.013474 8.363641 2.632068 9.366959 4.504863 7.007391 2.081492 9.271231 3.335128 8.168945 4.721688 8.680783 5.461717 6.238558 3.666670 8.360620 3.403445 2.206212 10.842554 11.458301 0.000000 6.856207 3.782372 11.087305 1.018131 11.088259 4.846928 7.376596 6.314828 4.541569 8.668949 3.356953 9.796936 4.067926 7.417525 2.092353 9.809948 2.673065 8.700700 5.489588 8.881740 4.798128 6.618511 2.484890 8.961690 4.796119 3.571224 11.217777 11.869085 1.736739 0.000000 6.830858 8.877069 2.451807 10.923443 1.020287 7.290521 4.795686 6.261669 7.255133 4.011314 8.517635 2.634076 8.608358 4.514969 9.681068 2.083701 9.696540 3.340958 6.396728 4.748810 8.871285 5.466698 10.699810 3.677560 8.233879 9.585402 3.412535 2.206869 11.094733 11.761865 0.000000 7.132395 8.333634 3.784742 10.422420 1.017667 7.133948 4.851456 6.340927 6.943875 4.541182 8.080151 3.361173 8.428832 4.077667 9.260643 2.095238 9.387400 2.678613 6.092595 5.505015 8.794911 4.790872 10.393918 2.492627 7.700177 8.896231 4.800780 3.565870 10.597394 11.279798 1.738763 0.000000 0.9738805 0.1927656 0.1683071 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= 205 205 205 205 205 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8097 LenP2D= 26518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.52D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -796.617543060723 -796.739323891064 -0.121780830341 -796.821280471069 -0.081956580005 -794.091021033682 2.730259437387 -796.710816015965 -2.619794982283 -796.962760810406 -0.251944794441 -796.974106289129 -0.011345478723 -796.975607009342 -0.001500720213 -796.976199095715 -0.000592086373 -796.976229687983 -0.000030592267 -796.976231311215 -0.000001623232 -796.976170208271 0.000061102944 -796.976170358176 -0.000000149905 -796.976170465041 -0.000000106866 -796.976170720114 -0.000000255073 -796.976170736836 -0.000000016722 -796.976170737609 -0.000000000773 -796.976170737686 -0.000000000077 -796.976170737714 -0.000000000028 -796.976170737693 0.000000000021 -796.976170738 20 7.940987165464e+02 -4.308356788846e+03 1.492713610315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.45190169e-01 -2.95235912e+00 3.46245880e-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 8 7 7 7 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 0.001450091 0.053293671 0.004577102 -0.004268302 0.008224630 0.001089534 -0.001042797 0.000326812 -0.008591895 0.012487980 0.002541592 -0.000516576 -0.005065246 0.001852691 0.004494956 0.011820744 -0.005769182 -0.001182890 -0.039023401 0.009023266 0.003528588 0.007749861 -0.011814695 -0.001218756 -0.002849884 -0.009530037 -0.000648194 0.006771804 -0.005256837 0.010425290 0.017394153 -0.033098778 -0.003885560 0.007290933 -0.004971608 0.037992137 -0.018521400 0.012680627 0.002263266 0.008009213 -0.004010917 -0.023265365 -0.041561903 -0.006607508 0.001935846 0.027653756 -0.014762157 -0.019319058 0.005843339 0.014502688 0.000956643 -0.002507108 0.002606029 -0.010097707 0.006888342 -0.000207922 -0.000537165 -0.002101947 0.000701920 0.005469124 0.005969196 0.004405421 -0.000043758 -0.004139739 0.002426205 -0.003695219 -0.006533825 0.001399620 0.000518619 0.004639929 -0.002113987 -0.004875638 0.000977331 -0.002563407 -0.000384789 0.000876071 -0.006128418 -0.000623891 0.000810468 -0.000170208 0.002619679 0.002234257 -0.001196303 0.005349535 -0.005533801 -0.002312400 0.000095808 -0.002988698 -0.000075779 0.000150826 0.005052762 -0.002509612 -0.001644813 0.002217818 -0.000885419 -0.000935681 0.053293671 0.011863445 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -797.008465003082 -797.008554866560 -0.000089863478 -797.008550207784 0.000004658777 -797.008556035920 -0.000005828136 -797.008511027448 0.000045008472 -797.008510595026 0.000000432422 -797.008511260144 -0.000000665118 -797.008511366768 -0.000000106624 -797.008511398463 -0.000000031695 -797.008511399894 -0.000000001431 -797.008511400022 -0.000000000128 -797.008511400029 -0.000000000008 -797.008511400 12 7.930468873181e+02 -4.260398849748e+03 1.469321540669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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 V V V V V V -18.714784 -14.009752 -14.007534 -14.001951 -14.001315 -9.955112 -9.944949 -9.942549 -9.936990 -9.936446 -9.895279 -9.893110 -9.892759 -9.892606 -9.892402 -9.891436 -9.888282 -9.885894 -0.907044 -0.854816 -0.853658 -0.814265 -0.813539 -0.752183 -0.745993 -0.672983 -0.660079 -0.652563 -0.647147 -0.576159 -0.558290 -0.549819 -0.537884 -0.497451 -0.484521 -0.475521 -0.468376 -0.465429 -0.454291 -0.449383 -0.435181 -0.410278 -0.397889 -0.383504 -0.375520 -0.373070 -0.370772 -0.355100 -0.343548 -0.340859 -0.322443 -0.320822 -0.308483 -0.295324 -0.292686 -0.267899 -0.265043 -0.256661 -0.245313 -0.193188 -0.191391 -0.172549 -0.160010 -0.155503 -0.066240 -0.021172 -0.016182 -0.007706 0.036154 0.045827 0.052396 0.083208 0.083505 0.102424 0.105638 0.116284 0.121862 0.125931 0.126408 0.129706 0.140858 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57.380333 57.384509 80.072195 80.072158 80.069952 80.069889 105.844195 7.930468873181D+02 PT7279.900S 2017-06-12T14:30:56.000+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 O N N N 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 -0.206779 -0.729668 -0.727082 -0.702390 -0.717892 0.409879 0.414250 -0.091761 -0.543606 -0.589404 0.361063 0.361660 -0.436307 -0.442756 0.307978 0.302077 -0.397000 -0.404785 0.249947 0.243929 0.275218 0.249466 0.220985 0.217890 0.312602 0.283582 0.309832 0.283329 0.287456 0.311693 0.281543 0.305053 0.00000 -9.95511 -9.94495 -9.94255 -9.93699 -9.93645 -9.89528 -9.89311 -9.89276 -9.89261 -9.89240 -9.89144 -9.88828 -9.88589 -0.90704 -0.85482 -0.85366 -0.81427 -0.81354 -0.75218 -0.74599 -0.67298 -0.66008 -0.65256 -0.64715 -0.57616 -0.55829 -0.54982 -0.53788 -0.49745 -0.48452 -0.47552 -0.46838 -0.46543 -0.45429 -0.44938 -0.43518 -0.41028 -0.39789 -0.38350 -0.37552 -0.37307 -0.37077 -0.35510 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197 198 199 200 201 202 203 204 205 206 207 208 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|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|V|V|V|V|V|V -18.71478 -14.00975 -14.00753 -14.00195 -14.00132 -9.95511 -9.94495 -9.94255 -9.93699 -9.93645 -9.89528 -9.89311 -9.89276 -9.89261 -9.89240 -9.89144 -9.88828 -9.88589 -0.90704 -0.85482 -0.85366 -0.81427 -0.81354 -0.75218 -0.74599 -0.67298 -0.66008 -0.65256 -0.64715 -0.57616 -0.55829 -0.54982 -0.53788 -0.49745 -0.48452 -0.47552 -0.46838 -0.46543 -0.45429 -0.44938 -0.43518 -0.41028 -0.39789 -0.38350 -0.37552 -0.37307 -0.37077 -0.35510 -0.34355 -0.34086 -0.32244 -0.32082 -0.30848 -0.29532 -0.29269 -0.26790 -0.26504 -0.25666 -0.24531 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 0.85918 0.97157 0.87562 1.34241 1.01689 1.00580 0.46167 0.28562 0.30778 1.15914 0.83128 0.81774 0.77890 1.06845 0.95932 1.09675 0.35565 0.23218 0.40463 1.15914 0.83127 0.81871 0.77859 0.95724 1.19579 0.97046 0.20412 0.56352 0.22171 1.15910 0.83132 0.81692 0.76646 0.95100 0.98037 1.20474 0.19898 0.20045 0.56713 1.15909 0.83134 0.81580 0.76481 1.00688 1.13849 0.99396 0.27368 0.47419 0.22110 1.17432 0.81391 0.74890 0.44961 0.90056 0.89920 0.81580 -0.09220 -0.27242 0.19289 1.17433 0.81390 0.74902 0.44953 0.89732 0.82862 0.88862 -0.10698 0.15499 -0.19646 1.17458 0.81370 0.78311 0.41397 0.93245 0.78802 0.75984 0.06381 0.13581 0.15781 1.17432 0.81395 0.74417 0.57445 0.90864 0.91736 0.80462 0.13371 0.20364 0.25529 1.17432 0.81400 0.74477 0.57092 0.90101 0.81271 0.91641 0.13503 0.21079 0.25974 1.17434 0.81403 0.75616 0.34535 0.93137 0.81409 0.83629 -0.09752 -0.05409 0.21623 1.17434 0.81401 0.75638 0.35642 0.87226 0.84408 0.86488 -0.00800 0.11227 -0.05751 1.17438 0.81403 0.75126 0.55742 0.90014 0.94124 0.76997 0.08047 0.20542 0.21421 1.17437 0.81399 0.75014 0.56005 0.92375 0.79106 0.89873 0.14427 0.21596 0.11888 1.17439 0.81401 0.76310 0.35220 0.82963 0.93506 0.80408 -0.04949 -0.05156 0.16747 1.17439 0.81401 0.76332 0.35167 0.84445 0.81155 0.91182 -0.03374 0.13279 -0.03850 1.17432 0.81412 0.74351 0.54034 0.92855 0.89306 0.81314 0.16185 0.04347 0.26046 1.17431 0.81414 0.74307 0.52968 0.89805 0.83812 0.89989 0.07051 0.26055 0.16232 0.51462 0.22709 0.50976 0.22502 0.51171 0.22143 0.51587 0.21866 0.51524 0.27005 0.51550 0.27072 0.49720 0.20456 0.49612 0.20837 0.49641 0.20009 0.49608 0.20902 0.49257 0.19901 0.49664 0.20345 0.49237 0.19709 0.49658 0.20368 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 O N N N 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 -0.259070 -0.704050 -0.700565 -0.676480 -0.679349 0.369429 0.347109 -0.023104 -0.530147 -0.539697 0.263747 0.270875 -0.408517 -0.391195 0.261125 0.268249 -0.372821 -0.390632 0.258290 0.265217 0.266860 0.265466 0.214707 0.213787 0.298247 0.295511 0.303491 0.294892 0.308424 0.299912 0.310545 0.299741 0.00000 3.69114907e-01 -1.91437441e+00 -1.15788480e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9382 -4.8659 -2.9430 5.7635 -52.8378 -101.1949 -105.6435 0.6020 7.1457 5.5917 33.7210 -14.6361 -19.0848 0.6020 7.1457 5.5917 6.9785 0.9912 -42.2796 -16.8656 -21.4875 -12.9876 38.9948 -1.6355 -43.7715 13.6248 -4420.5175 -876.8355 -617.2835 -115.5722 -32.9375 -43.0239 -195.1722 -196.2095 -200.8963 -1079.6536 -1141.0242 -269.1243 117.3369 -51.9285 6.0975 0 -797.0085114 9.096E-9 3.399E-5 25.0707098,-10.8816156,-14.1890942,0.4476036,5.3126707,4.1573047 C01 [X(C13H14N4O1)] 0.3691149 -1.9143744 -1.1578848 @ -0.000005232 0.000050224 0.000027044 -0.000004189 0.000006967 -0.000053953 -0.000027415 0.000029255 -0.000002458 0.000031037 0.000040319 0.000031177 0.000113470 0.000036559 -0.000092453 0.000039915 -0.000057040 -0.000010138 0.000013473 -0.000018556 -0.000008666 -0.000013385 0.000034935 0.000015916 0.000006734 0.000007300 -0.000038509 -0.000015529 0.000019926 0.000051357 0.000000336 0.000001329 0.000041787 0.000096426 -0.000022036 0.000029550 -0.000051645 0.000013497 0.000007373 -0.000055039 -0.000009344 -0.000016552 -0.000096364 -0.000082945 -0.000032132 -0.000099683 -0.000010701 -0.000012389 0.000013930 0.000049202 -0.000010310 0.000056911 -0.000023746 -0.000017300 0.000008084 -0.000017258 0.000011189 0.000007726 0.000006710 -0.000006426 0.000010720 0.000014613 -0.000000478 -0.000012987 -0.000000979 -0.000002177 -0.000001533 0.000012158 0.000004951 -0.000005324 -0.000001714 -0.000001631 -0.000004936 -0.000000128 0.000020602 0.000011245 -0.000016674 0.000016847 -0.000002063 -0.000005723 -0.000011286 0.000003977 -0.000028524 -0.000009358 0.000014538 -0.000004380 -0.000021751 0.000002690 0.000005824 0.000018039 -0.000009511 -0.000003763 0.000074965 -0.000026373 -0.000025306 -0.000002828 228.1652999999999 AuxInfo=1/0/N:13,14,17,18,9,10,6,7,15,16,11,12,8,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:32O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s6;s7;s2s9;s3s10;s6;s7;s4s11;s5s12;s13s15;s14s16;s9;s10;s13;s14;s17;s18;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000078707 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H14N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.1652999999999 0 1 AuxInfo=1/0/N:13,14,17,18,9,10,6,7,15,16,11,12,8,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:32O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s6;s7;s2s9;s3s10;s6;s7;s4s11;s5s12;s13s15;s14s16;s9;s10;s13;s14;s17;s18;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15365.inp" -scrdir="/scratch/" chk=000078707-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078707 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 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 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 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| 0.000129 0.000042 0.053030 0.014759 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.490715e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1201.0219461909 208 488 208 64 64 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 32 32 32 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 0 228.1652999999999 AuxInfo=1/0/N:13,14,17,18,9,10,6,7,15,16,11,12,8,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:32O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s6;s7;s2s9;s3s10;s6;s7;s4s11;s5s12;s13s15;s14s16;s9;s10;s13;s14;s17;s18;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.099356 0.000000 5.144696 8.730531 0.000000 6.440326 2.764820 10.364099 0.000000 6.429285 8.262042 2.767266 10.256977 0.000000 2.403340 3.784460 6.303147 4.259298 6.700013 0.000000 2.403399 5.430623 3.782272 6.691264 4.257359 2.603492 0.000000 1.279690 5.048547 4.980028 5.753482 5.752937 1.497084 1.498285 0.000000 3.664410 2.483162 6.666926 3.724898 6.649400 1.423548 3.102274 2.566853 0.000000 2.837441 6.658611 2.479748 7.995897 3.720158 3.845611 1.422272 2.501500 4.379618 0.000000 4.831411 1.420391 8.057136 2.437503 7.884695 2.470325 4.500226 3.857254 1.409900 5.789426 0.000000 4.224469 7.442335 1.419002 9.060958 2.438698 5.048875 2.469237 3.811804 5.363835 1.405537 6.749594 0.000000 2.858629 4.256576 7.483828 3.753045 7.997241 1.420475 3.839215 2.505777 2.445312 5.004316 2.837115 6.276409 0.000000 3.665917 5.106226 4.259042 6.652056 3.755457 3.107686 1.421345 2.570290 3.144722 2.444625 4.398887 2.840708 4.361338 0.000000 5.067358 2.445348 9.014432 1.403609 9.026871 2.856424 5.319160 4.351054 2.456926 6.619318 1.434776 7.717424 2.455749 5.374924 0.000000 5.066292 7.172492 2.447527 9.010168 1.402132 5.320425 2.856143 4.352238 5.366265 2.453830 6.656386 1.437947 6.608855 2.459066 7.737805 0.000000 4.240275 3.742536 8.742774 2.475395 9.050040 2.455708 5.030939 3.806763 2.819164 6.270706 2.460581 7.492522 1.405476 5.332983 1.419324 7.691801 0.000000 4.819596 6.079530 3.741791 7.890787 2.473249 4.503925 2.456571 3.851507 4.401373 2.815382 5.590790 2.461216 5.770768 1.409603 6.671316 1.417587 6.720222 0.000000 3.993924 2.718462 6.028156 4.599745 5.827078 2.184027 2.802684 2.796998 1.096177 3.958335 2.165461 4.740251 3.440407 2.653734 3.446969 4.622141 3.915217 3.705801 0.000000 2.493596 7.177476 2.745087 8.284178 4.614193 4.092992 2.161755 2.654500 4.829341 1.096590 6.212259 2.179353 5.078910 3.425703 6.899615 3.456465 6.402539 3.910625 4.554664 0.000000 2.547632 5.350490 7.519940 4.650595 8.288697 2.165682 4.095327 2.674524 3.430316 5.085251 3.931062 6.408430 1.094240 4.805663 3.451857 6.893947 2.180816 6.185306 4.335787 4.991553 0.000000 4.003293 4.411866 5.351898 5.853370 4.639169 2.820364 2.184307 2.808197 2.668733 3.439588 3.718220 3.933797 3.939947 1.094114 4.647592 3.445001 4.709901 2.169700 2.375733 4.329398 4.520692 0.000000 4.905234 4.619061 9.655046 2.718362 10.046819 3.448915 5.978568 4.677766 3.916365 7.175301 3.453254 8.433671 2.173275 6.325121 2.176335 8.679717 1.097246 7.717395 5.012359 7.223668 2.517966 5.691713 0.000000 5.782771 6.204425 4.619238 8.124758 2.717622 5.172964 3.449807 4.742001 4.879126 3.912682 5.895493 3.454477 6.391155 2.175820 7.010797 2.175272 7.196176 1.097356 4.164483 5.007686 6.884452 2.497703 8.188282 0.000000 6.251199 1.019687 8.263193 3.779813 7.663750 4.075156 5.254582 5.128724 2.660845 6.380453 2.091503 7.017924 4.825659 4.838140 3.353109 6.668585 4.543262 5.637675 2.465025 6.971191 5.902379 4.263375 5.494971 5.720038 0.000000 6.887010 1.022511 9.565867 2.601789 8.912618 4.506836 6.210968 5.831912 3.290280 7.495404 2.093684 8.242038 4.801850 5.750114 2.709332 7.865443 4.080873 6.679736 3.584779 8.058241 5.883351 4.930179 4.817410 6.672671 1.720670 0.000000 4.968251 9.053729 1.020021 10.541515 3.783671 6.422079 4.067278 5.033270 6.909174 2.652860 8.304397 2.086516 7.518916 4.824229 9.178747 3.354279 8.815292 4.540872 6.354828 2.490322 7.462439 5.905012 9.679602 5.494628 8.635548 9.936894 0.000000 5.912019 9.502456 1.022723 11.147708 2.603078 7.081119 4.502392 5.753230 7.455698 3.285844 8.841169 2.092100 8.237078 4.795364 9.796550 2.707357 9.506680 4.070318 6.813174 3.601140 8.236865 5.863512 10.405310 4.803334 9.025582 10.292818 1.719305 0.000000 7.021172 2.448144 10.649893 1.020972 10.465323 4.794451 7.095922 6.266535 4.013473 8.363642 2.632068 9.366959 4.504864 7.007391 2.081492 9.271231 3.335128 8.168944 4.721688 8.680783 5.461717 6.238558 3.666670 8.360619 3.403445 2.206211 10.842554 11.458301 0.000000 6.856208 3.782371 11.087305 1.018132 11.088259 4.846929 7.376596 6.314828 4.541569 8.668950 3.356953 9.796936 4.067928 7.417526 2.092353 9.809949 2.673065 8.700700 5.489588 8.881741 4.798128 6.618511 2.484890 8.961690 4.796119 3.571224 11.217777 11.869085 1.736739 0.000000 6.830857 8.877069 2.451806 10.923443 1.020287 7.290521 4.795686 6.261669 7.255133 4.011314 8.517634 2.634076 8.608357 4.514968 9.681068 2.083701 9.696540 3.340958 6.396728 4.748810 8.871285 5.466697 10.699809 3.677560 8.233879 9.585402 3.412535 2.206869 11.094733 11.761865 0.000000 7.132395 8.333635 3.784742 10.422421 1.017668 7.133948 4.851457 6.340927 6.943876 4.541182 8.080151 3.361173 8.428832 4.077667 9.260644 2.095239 9.387400 2.678613 6.092596 5.505016 8.794912 4.790872 10.393918 2.492627 7.700177 8.896231 4.800781 3.565870 10.597394 11.279799 1.738763 0.000000 C13H14N4O 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 0 228.1652999999999 AuxInfo=1/0/N:13,14,17,18,9,10,6,7,15,16,11,12,8,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:32O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s6;s7;s2s9;s3s10;s6;s7;s4s11;s5s12;s13s15;s14s16;s9;s10;s13;s14;s17;s18;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9738806 0.1927656 0.1683071 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= 9316 NPrTT= 48006 LenC2= 8097 LenP2D= 26518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.52D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -796.678416885763 -796.786904758595 -0.108487872832 -796.827245812847 -0.040341054253 -795.756285832207 1.070959980641 -796.909077297783 -1.152791465576 -796.999326301474 -0.090249003691 -797.007289373981 -0.007963072507 -797.008294473128 -0.001005099148 -797.008456003754 -0.000161530625 -797.008472027557 -0.000016023803 -797.008551913522 -0.000079885965 -797.008551442966 0.000000470556 -797.008552199347 -0.000000756381 -797.008552312824 -0.000000113477 -797.008552362771 -0.000000049946 -797.008552366964 -0.000000004193 -797.008552367146 -0.000000000183 -797.008552367142 0.000000000004 -797.008552367173 -0.000000000030 -797.008552367 19 7.930466168094e+02 -4.260398298689e+03 1.469321183321e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953938. IVT= 151662 IEndB= 151662 NGot= 4160749568 MDV= 3924360191 LenX= 3924360191 LenY= 3924316486 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749036 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811817. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.31D-15 1.01D-09 XBig12= 1.03D+03 2.07D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.31D-15 1.01D-09 XBig12= 2.21D+02 2.64D+00. 96 vectors produced by pass 2 Test12= 9.31D-15 1.01D-09 XBig12= 6.17D-01 7.49D-02. 96 vectors produced by pass 3 Test12= 9.31D-15 1.01D-09 XBig12= 2.89D-04 1.66D-03. 72 vectors produced by pass 4 Test12= 9.31D-15 1.01D-09 XBig12= 5.79D-08 1.75D-05. 5 vectors produced by pass 5 Test12= 9.31D-15 1.01D-09 XBig12= 6.98D-12 1.68D-07. 3 vectors produced by pass 6 Test12= 9.31D-15 1.01D-09 XBig12= 2.21D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 464 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.720 -4.744 183.133 12.228 2.740 96.231 606.059 -6.754 437.124 34.741 14.232 168.368 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1437S 2017-06-13T08:07:56.000+02:00 -18.71478 -14.00976 -14.00754 -14.00194 -14.00132 -9.95511 -9.94495 -9.94255 -9.93700 -9.93645 -9.89529 -9.89312 -9.89277 -9.89261 -9.89241 -9.89144 -9.88829 -9.88590 -0.90705 -0.85482 -0.85366 -0.81427 -0.81354 -0.75219 -0.74600 -0.67299 -0.66008 -0.65257 -0.64715 -0.57616 -0.55829 -0.54982 -0.53789 -0.49745 -0.48452 -0.47552 -0.46838 -0.46543 -0.45429 -0.44938 -0.43518 -0.41028 -0.39789 -0.38351 -0.37552 -0.37307 -0.37078 -0.35510 -0.34355 -0.34086 -0.32244 -0.32082 -0.30848 -0.29533 -0.29269 -0.26790 -0.26505 -0.25666 -0.24532 -0.19319 -0.19139 -0.17255 -0.16001 -0.15550 -0.06624 -0.02117 -0.01619 -0.00771 0.03615 0.04582 0.05239 0.08321 0.08350 0.10242 0.10563 0.11628 0.12186 0.12593 0.12640 0.12970 0.14085 0.16668 0.16866 0.17361 0.17599 0.18834 0.19903 0.20693 0.21412 0.22026 0.23034 0.23492 0.23672 0.24689 0.25369 0.27786 0.28231 0.29243 0.29567 0.30696 0.30788 0.32347 0.33405 0.34134 0.34711 0.35729 0.36276 0.36975 0.37678 0.38077 0.38276 0.38848 0.39254 0.39566 0.40483 0.40586 0.41249 0.42142 0.42784 0.43093 0.43418 0.43723 0.44198 0.44603 0.46206 0.47135 0.47218 0.48014 0.48714 0.49221 0.50569 0.52709 0.54256 0.54570 0.54653 0.56249 0.57244 0.57339 0.58436 0.61874 0.63868 0.64561 0.65988 0.67192 0.67672 0.68144 0.68764 0.69709 0.71271 0.71889 0.72303 0.74918 0.79979 0.81703 0.82550 0.83519 0.85646 0.87028 0.91167 0.91815 0.92407 0.92697 0.94046 0.94802 0.95881 0.97396 0.98196 1.00532 1.01553 1.03014 1.06082 1.07950 1.08152 1.09063 1.11067 1.12730 1.13966 1.14816 1.16804 1.21214 1.22768 1.34701 1.36075 1.42152 1.42982 1.44562 1.45164 1.50645 1.52183 1.69696 22.26889 22.42897 22.54547 22.58275 22.59767 22.61503 22.64206 22.67092 22.70640 22.73236 22.73889 22.80142 22.80563 31.48252 31.48443 31.51077 31.51177 41.58452 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 O N N N 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 -0.259101 -0.704088 -0.700488 -0.676498 -0.679392 0.369408 0.347061 -0.022981 -0.530196 -0.539632 0.263855 0.270690 -0.408606 -0.391203 0.261051 0.268439 -0.372779 -0.390733 0.258354 0.265175 0.266888 0.265488 0.214710 0.213785 0.298234 0.295512 0.303497 0.294887 0.308440 0.299923 0.310552 0.299748 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 17 18 O N N N N C C C C C C C C C C C C C -0.259101 -0.110342 -0.102105 -0.068134 -0.069092 0.369408 0.347061 -0.022981 -0.271841 -0.274457 0.263855 0.270690 -0.141719 -0.125715 0.261051 0.268439 -0.158069 -0.176948 0.00000 2.05886757e-01 -2.25388898e+00 1.38003019e-01 3.27719823e+02 -4.74415557e+00 1.83132928e+02 1.22279701e+01 2.74036250e+00 9.62307941e+01 0.0007 0.0008 0.0009 1.3233 4.9744 10.8206 36.5744 47.9100 61.8991 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.5646 47.9068 61.8967 103.5062 137.8382 176.2939 201.5781 209.6368 222.9277 234.6696 243.2101 294.4120 296.3785 308.6779 333.1745 355.0425 407.6395 434.4375 439.1164 443.7095 473.4531 483.1470 521.3284 534.7913 538.2780 547.2765 557.7258 565.4819 588.5380 604.8956 619.5211 634.1191 671.1710 718.4230 738.7089 756.7758 765.0989 772.9950 813.9373 825.6377 839.4479 894.8284 901.9415 926.0863 945.9131 951.4192 987.4966 1028.3671 1030.9383 1069.5247 1081.6422 1131.6110 1152.2480 1159.7165 1222.8042 1262.7257 1284.5753 1291.6429 1305.2397 1326.7610 1336.0217 1395.4286 1401.4281 1443.0460 1449.3723 1511.1108 1521.6694 1527.6984 1586.3068 1591.6769 1600.6249 1604.2617 1636.4119 1639.4097 1644.4607 1645.7658 3115.5968 3119.4646 3131.5653 3133.6774 3159.8696 3164.4951 3488.9951 3490.8345 3508.3976 3515.7704 3628.7108 3631.0076 3655.0429 3661.7653 5.0613 4.5311 4.6691 6.8946 4.8231 5.0416 2.1007 3.0517 1.7500 1.6342 2.2033 3.3773 3.3118 3.3409 3.9680 8.0699 4.0773 2.3993 2.9180 2.9024 1.2752 1.1456 3.9980 1.6226 1.6642 2.8533 2.7787 3.1408 1.4709 1.6113 3.1094 3.0974 5.6057 3.9499 3.7743 3.5836 4.1187 4.4438 1.4886 1.9638 3.5139 1.4173 1.6046 3.8190 1.3215 1.3758 2.6243 1.6153 1.6382 1.4853 1.3803 1.8494 1.1801 1.2045 2.5119 3.3555 2.4465 1.3858 1.4190 2.9658 4.7277 5.9918 5.9564 4.7407 4.7460 7.6957 3.7709 4.5010 6.7322 6.3122 1.9793 1.8381 1.8191 1.8440 1.1465 1.3103 1.0890 1.0892 1.0908 1.0911 1.0940 1.0945 1.0467 1.0465 1.0459 1.0457 1.0985 1.0987 1.1006 1.1011 0.0040 0.0061 0.0105 0.0435 0.0540 0.0923 0.0503 0.0790 0.0512 0.0530 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