Gaussian 09 GINC-KIMIK2034 CBGUSER 000131639 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 284.1821999999998 0 1 AuxInfo=1/0/N:19,20,15,16,17,18,11,12,9,10,7,8,13,14,21,22,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1,22.1/rA:36OOO1O1N2N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;;;s7;s8;s7;s8;s5s11;s6s12;s7;s8;s13;s14;s15s17;s16s18;s1s3s9;s2s4s10;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7132.inp" -scrdir="/scratch/" chk=000131639.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 000131639 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 16 16 16 16 14 14 12 12 12 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 0 0 0 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 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 R35 R36 R37 1 1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 21 35 22 36 21 22 6 13 14 9 11 15 10 12 16 21 23 24 22 25 26 13 27 14 28 17 18 19 29 20 30 19 31 20 32 33 34 1.3592 0.981 1.3592 0.981 1.2234 1.2234 1.2535 1.3986 1.4053 1.4913 1.3949 1.395 1.4913 1.3949 1.3949 1.516 1.0967 1.0969 1.516 1.0967 1.0969 1.3948 1.0876 1.3913 1.0875 1.3948 1.3914 1.3948 1.0867 1.3948 1.0868 1.395 1.0869 1.3949 1.0867 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 22 6 5 9 9 11 10 10 12 7 7 7 21 21 23 8 8 8 22 22 25 7 7 13 8 8 14 5 5 11 6 6 12 7 7 19 8 8 20 13 13 19 14 14 20 15 15 17 16 16 18 1 1 3 2 2 4 1 2 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 20 20 20 21 21 21 22 22 22 35 36 13 14 11 15 15 12 16 16 21 23 24 23 24 24 22 25 26 25 26 26 13 27 27 14 28 28 11 17 17 12 18 18 19 29 29 20 30 30 19 31 31 20 32 32 17 33 33 18 34 34 3 9 9 4 10 10 111.8627 111.8547 110.0032 109.9857 120.0223 119.9832 119.9946 120.0178 119.988 119.9942 113.4922 109.9162 109.7495 108.117 108.1667 107.1866 113.4971 109.917 109.7523 108.1169 108.1648 107.1794 120.0026 120.1673 119.8301 119.757 120.2386 120.0044 120.0149 119.9828 120.0023 119.7692 119.7414 120.4894 120.0029 120.7191 119.2779 120.0083 120.7175 119.274 120.0033 120.5527 119.444 119.7619 120.7279 119.5102 119.9944 120.0112 119.9945 119.9893 120.0134 119.9973 122.9714 111.8762 125.1524 122.976 111.8718 125.1522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 35 35 36 36 13 6 6 5 5 11 11 11 15 15 15 9 9 15 15 9 9 11 11 12 12 12 16 16 16 10 10 16 16 10 10 12 12 7 7 23 23 24 24 8 8 25 25 26 26 7 7 27 27 8 8 28 28 5 5 11 11 6 6 12 12 7 7 29 29 8 8 30 30 13 13 31 31 14 14 32 32 1 1 2 2 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 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 17 17 17 17 18 18 18 18 21 21 22 22 6 13 13 14 14 9 9 9 9 9 9 11 11 11 11 15 15 15 15 10 10 10 10 10 10 12 12 12 12 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 3 9 4 10 14 11 17 12 18 21 23 24 21 23 24 13 27 13 27 19 29 19 29 22 25 26 22 25 26 14 28 14 28 20 30 20 30 1 3 1 3 1 3 2 4 2 4 2 4 5 17 5 17 6 18 6 18 19 31 19 31 20 32 20 32 17 33 17 33 18 34 18 34 15 33 15 33 16 34 16 34 0.0191 179.9573 0.0294 179.9606 179.987 -90.0049 90.0033 -90.0005 89.9974 90.0047 -31.201 -148.8467 -89.9943 148.8 31.1543 -179.9943 -0.0843 0.0047 179.9148 179.9943 0.1293 -0.0047 -179.8697 90.0016 -31.2079 -148.847 -89.9883 148.8023 31.1632 -179.9977 -0.0718 -0.0079 179.918 179.9943 0.1252 0.0045 -179.8646 177.7037 -2.3596 -60.0868 119.8498 55.671 -124.3924 177.7052 -2.3654 -60.0812 119.8482 55.6671 -124.4035 -179.9967 -0.0048 0.093 -179.9151 -179.9955 0.0066 0.0784 -179.9195 179.9968 0.0341 0.0049 -179.9577 -179.9998 0.0364 -0.0019 -179.9657 0.0048 -179.9677 179.8718 -0.1008 0.0003 -179.9778 179.8712 -0.1068 -0.0049 179.9676 179.9581 -0.0693 -0.0016 179.9765 179.9627 -0.0593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10316 LenP2D= 32585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.47D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00166 0.00540 0.00700 0.00898 0.01635 0.01675 0.01768 0.02052 0.02091 0.02129 0.02147 0.02156 0.02157 0.02158 0.02159 0.02162 0.02174 0.02175 0.02183 0.02224 0.02230 0.02270 0.02426 0.02429 0.02573 0.03872 0.04247 0.05326 0.05431 0.06427 0.06592 0.07843 0.09441 0.09825 0.13511 0.13651 0.14142 0.15177 0.15431 0.15861 0.15996 0.16000 0.16000 0.16002 0.16005 0.16039 0.19001 0.20849 0.21794 0.21992 0.22046 0.22787 0.23277 0.23506 0.23555 0.23790 0.24308 0.24986 0.25002 0.25007 0.25078 0.27108 0.27340 0.29980 0.30769 0.32228 0.33345 0.33927 0.33990 0.34040 0.34067 0.35045 0.35096 0.35146 0.35187 0.35208 0.35267 0.35271 0.35464 0.35766 0.39430 0.41252 0.42334 0.42486 0.42685 0.43247 0.45604 0.46110 0.46472 0.46560 0.46642 0.46699 0.47100 0.48614 0.50626 0.51198 0.53111 0.54251 0.78767 0.85577 0.93921 RFO step: Lambda=-1.06082743D-08. 1 2 0.00114944 0.00000077 0.00000044 0.00000001 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 R35 R36 R37 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.64651 1.88302 2.64649 1.88302 2.36304 2.36310 2.47220 2.71060 2.71060 2.89264 2.66756 2.68150 2.89277 2.66757 2.68151 2.87597 2.07931 2.08973 2.87583 2.07932 2.08982 2.68250 2.07046 2.68250 2.07047 2.68843 2.68842 2.67636 2.07071 2.67636 2.07070 2.65894 2.06733 2.65892 2.06733 2.07046 2.07046 1.90873 1.90870 1.99833 1.99825 2.09976 2.10616 2.07724 2.09949 2.10643 2.07722 1.94904 1.93040 1.91377 1.90649 1.86710 1.89527 1.94959 1.93025 1.91358 1.90643 1.86714 1.89507 2.10636 2.11748 2.05935 2.10638 2.11751 2.05930 2.00457 2.18314 2.09548 2.00460 2.18310 2.09548 2.10010 2.08522 2.09778 2.10008 2.08521 2.09781 2.07936 2.07501 2.12882 2.07933 2.07501 2.12884 2.10781 2.08402 2.09136 2.10786 2.08397 2.09135 2.13326 1.94386 2.20602 2.13316 1.94385 2.20614 -0.02129 3.11208 -0.02117 3.11246 3.13985 3.12949 -0.01336 3.12951 -0.01339 2.09814 -0.02901 -2.11868 -1.05231 3.10372 1.01405 3.12561 -0.01621 -0.00726 3.13410 -3.12792 0.02742 0.00492 -3.12292 2.10524 -0.02211 -2.11133 -1.04589 3.10994 1.02073 3.12505 -0.01686 -0.00717 3.13410 -3.12737 0.02784 0.00481 -3.12317 -1.89865 1.23430 0.24223 -2.90801 2.29052 -0.85972 -1.90067 1.23254 0.24034 -2.90963 2.28839 -0.86158 -3.13875 0.00403 0.00306 -3.13734 -3.13883 0.00401 0.00308 -3.13728 -3.13864 0.00148 0.00164 -3.14143 -3.13861 0.00147 0.00161 -3.14150 0.00069 -3.14144 3.12844 -0.01369 0.00076 -3.14137 3.12864 -0.01349 -0.00397 3.13816 3.13915 -0.00191 -0.00396 3.13817 3.13919 -0.00186 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00004 -0.00003 0.00004 -0.00005 -0.00004 0.00003 -0.00005 -0.00004 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00003 0.00003 0.00004 -0.00001 0.00004 -0.00002 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0.00006 -0.00001 -0.00006 -0.00003 -0.00002 0.00001 -0.00007 -0.00004 0.00000 0.00003 -0.00001 -0.00003 -0.00004 -0.00005 -0.00003 -0.00003 -0.00006 -0.00007 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00004 -0.00001 0.00001 0.00003 0.00004 0.00000 0.00000 0.00008 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00003 0.00004 -0.00004 0.00009 0.00001 0.00001 -0.00002 0.00005 -0.00003 -0.00002 0.00005 -0.00003 0.00001 -0.00005 -0.00002 0.00004 -0.00001 0.00001 0.00004 -0.00005 -0.00003 0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 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 0.00002 -0.00001 -0.00001 0.00003 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0.00000 0.00000 0.00003 0.00003 0.00000 0.00008 -0.00001 0.00003 -0.00002 0.00004 -0.00002 -0.00002 0.00003 -0.00002 0.00002 -0.00004 -0.00001 0.00002 -0.00003 0.00004 0.00005 -0.00005 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00005 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00005 -0.00005 0.00000 0.00004 -0.00005 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00005 0.00004 0.00002 -0.00003 0.00002 -0.00011 -0.00017 -0.00007 -0.00014 -0.00002 -0.00036 -0.00032 -0.00029 -0.00027 0.00003 0.00008 0.00005 -0.00005 0.00000 -0.00003 -0.00016 -0.00009 -0.00008 -0.00001 0.00010 0.00006 0.00003 -0.00002 -0.00160 -0.00155 -0.00163 -0.00153 -0.00148 -0.00156 -0.00003 0.00007 -0.00010 0.00000 -0.00003 -0.00001 0.00004 0.00006 0.00145 0.00139 0.00142 0.00136 0.00141 0.00135 0.00091 0.00084 0.00091 0.00083 0.00089 0.00082 0.00009 0.00006 0.00003 0.00000 0.00010 0.00008 0.00000 -0.00002 -0.00002 -0.00004 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00005 -0.00001 0.00010 0.00004 0.00004 -0.00002 0.00002 -0.00004 -0.00007 -0.00001 -0.00005 0.00001 -0.00006 0.00000 -0.00006 0.00000 2.64655 1.88302 2.64653 1.88302 2.36302 2.36306 2.47215 2.71055 2.71058 2.89263 2.66760 2.68149 2.89271 2.66761 2.68149 2.87598 2.07932 2.08973 2.87588 2.07932 2.08981 2.68249 2.07046 2.68249 2.07047 2.68846 2.68846 2.67639 2.07072 2.67639 2.07071 2.65891 2.06734 2.65890 2.06733 2.07046 2.07047 1.90876 1.90873 1.99832 1.99833 2.09975 2.10619 2.07722 2.09954 2.10641 2.07720 1.94907 1.93038 1.91380 1.90644 1.86709 1.89529 1.94956 1.93029 1.91363 1.90638 1.86710 1.89510 2.10638 2.11744 2.05937 2.10640 2.11746 2.05933 2.00458 2.18313 2.09547 2.00461 2.18311 2.09546 2.10011 2.08526 2.09773 2.10008 2.08526 2.09777 2.07935 2.07499 2.12885 2.07933 2.07499 2.12887 2.10782 2.08399 2.09138 2.10787 2.08395 2.09137 2.13327 1.94382 2.20607 2.13318 1.94382 2.20615 -0.02140 3.11191 -0.02124 3.11231 3.13983 3.12914 -0.01368 3.12922 -0.01366 2.09817 -0.02893 -2.11863 -1.05236 3.10372 1.01402 3.12545 -0.01630 -0.00735 3.13409 -3.12781 0.02748 0.00495 -3.12294 2.10364 -0.02366 -2.11296 -1.04742 3.10847 1.01917 3.12502 -0.01679 -0.00727 3.13411 -3.12741 0.02783 0.00484 -3.12311 -1.89720 1.23569 0.24364 -2.90666 2.29193 -0.85837 -1.89976 1.23338 0.24125 -2.90879 2.28928 -0.86076 -3.13866 0.00409 0.00309 -3.13735 -3.13873 0.00409 0.00308 -3.13729 -3.13866 0.00144 0.00165 -3.14144 -3.13863 0.00145 0.00161 -3.14150 0.00074 -3.14145 3.12854 -0.01365 0.00080 -3.14139 3.12865 -0.01353 -0.00404 3.13815 3.13909 -0.00190 -0.00402 3.13817 3.13913 -0.00186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.005538 0.001150 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.659784e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 21 35 22 36 21 22 6 13 14 9 11 15 10 12 16 21 23 24 22 25 26 13 27 14 28 17 18 19 29 20 30 19 31 20 32 33 34 1.4005 0.9964 1.4005 0.9965 1.2505 1.2505 1.3082 1.4344 1.4344 1.5307 1.4116 1.419 1.5308 1.4116 1.419 1.5219 1.1003 1.1058 1.5218 1.1003 1.1059 1.4195 1.0956 1.4195 1.0956 1.4227 1.4227 1.4163 1.0958 1.4163 1.0958 1.4071 1.094 1.407 1.094 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 22 6 5 9 9 11 10 10 12 7 7 7 21 21 23 8 8 8 22 22 25 7 7 13 8 8 14 5 5 11 6 6 12 7 7 19 8 8 20 13 13 19 14 14 20 15 15 17 16 16 18 1 1 3 2 2 4 1 2 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 20 20 20 21 21 21 22 22 22 35 36 13 14 11 15 15 12 16 16 21 23 24 23 24 24 22 25 26 25 26 26 13 27 27 14 28 28 11 17 17 12 18 18 19 29 29 20 30 30 19 31 31 20 32 32 17 33 33 18 34 34 3 9 9 4 10 10 109.3623 109.3605 114.4957 114.4916 120.3072 120.674 119.0169 120.2922 120.6896 119.016 111.6718 110.6039 109.651 109.2336 106.977 108.5909 111.7032 110.5953 109.6399 109.2302 106.979 108.5798 120.6853 121.3227 117.9921 120.6866 121.3242 117.9892 114.8532 125.0845 120.0623 114.855 125.0827 120.0623 120.3271 119.4742 120.1939 120.3255 119.474 120.1958 119.1384 118.8891 121.9724 119.1367 118.8895 121.9738 120.7686 119.4054 119.8259 120.7716 119.4028 119.8256 122.227 111.3752 126.3959 122.2213 111.3747 126.4023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 35 35 36 36 13 6 6 5 5 11 11 11 15 15 15 9 9 15 15 9 9 11 11 12 12 12 16 16 16 10 10 16 16 10 10 12 12 7 7 23 23 24 24 8 8 25 25 26 26 7 7 27 27 8 8 28 28 5 5 11 11 6 6 12 12 7 7 29 29 8 8 30 30 13 13 31 31 14 14 32 1 1 2 2 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 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 17 17 17 17 18 18 18 21 21 22 22 6 13 13 14 14 9 9 9 9 9 9 11 11 11 11 15 15 15 15 10 10 10 10 10 10 12 12 12 12 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 3 9 4 10 14 11 17 12 18 21 23 24 21 23 24 13 27 13 27 19 29 19 29 22 25 26 22 25 26 14 28 14 28 20 30 20 30 1 3 1 3 1 3 2 4 2 4 2 4 5 17 5 17 6 18 6 18 19 31 19 31 20 32 20 32 17 33 17 33 18 34 18 34 15 33 15 33 16 34 16 -1.2196 178.309 -1.2128 178.3307 179.9001 179.3066 -0.7652 179.3078 -0.7674 120.2147 -1.6621 -121.3916 -60.2931 177.83 58.1006 179.0844 -0.9288 -0.4162 179.5707 -179.2165 1.5711 0.2821 -178.9302 120.6211 -1.2671 -120.9704 -59.9252 178.1866 58.4833 179.0522 -0.9663 -0.4106 179.571 -179.1852 1.5949 0.2754 -178.9445 -108.7846 70.72 13.8786 -166.6168 131.2369 -49.2585 -108.9006 70.6196 13.7704 -166.7094 131.115 -49.3648 -179.8371 0.2308 0.1756 -179.7565 -179.8415 0.2295 0.1763 -179.7526 -179.8308 0.0846 0.0939 -179.9908 -179.8292 0.084 0.092 -179.9948 0.0397 -179.9911 179.2464 -0.7844 0.0433 -179.9872 179.2576 -0.7729 -0.2276 179.8033 179.8598 -0.1093 -0.2269 179.8037 179.8626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1821999999998 AuxInfo=1/0/N:19,20,15,16,17,18,11,12,9,10,7,8,13,14,21,22,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1,22.1/rA:36OOO1O1N2N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;;;s7;s8;s7;s8;s5s11;s6s12;s7;s8;s13;s14;s15s17;s16s18;s1s3s9;s2s4s10;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.060255 0.000000 2.270272 10.353631 0.000000 10.353322 2.270268 9.543428 0.000000 6.851024 7.059007 5.446266 5.392914 0.000000 7.059453 6.850849 5.393317 5.446215 1.253476 0.000000 3.709098 9.650470 2.839154 8.301982 3.694029 4.267471 0.000000 9.651081 3.709035 8.302820 2.839170 4.267115 3.693984 7.503641 0.000000 2.383568 10.070007 2.435315 8.940188 4.919276 5.422618 1.491292 8.342053 0.000000 10.070547 2.383443 8.940995 2.435215 5.422198 4.919155 8.341904 1.491279 8.980656 0.000000 4.543738 8.334318 3.456155 6.946780 2.419296 3.036793 1.394854 6.129952 2.500221 6.984056 0.000000 8.334816 4.543661 6.947437 3.456141 3.036386 2.419164 6.129939 1.394946 6.984191 2.500232 4.768577 0.000000 5.845498 8.228184 4.461825 6.629071 1.398553 2.174050 2.415941 5.579228 3.781847 6.663820 1.394799 4.270520 0.000000 8.234551 5.840876 6.635840 4.457582 2.179531 1.405346 5.585893 2.410009 6.670298 3.776645 4.276973 1.391310 3.440429 0.000000 4.516213 10.725988 3.484436 9.234501 4.188262 4.764976 1.395033 8.281622 2.499882 9.275169 2.416047 6.921837 2.789709 6.136454 0.000000 10.726427 4.516098 9.235215 3.484364 4.764481 4.188134 8.281467 1.394854 9.275138 2.499779 6.921693 2.415967 6.129456 2.782788 8.883472 0.000000 6.388076 9.466517 4.897728 7.765003 2.418914 3.036381 2.789733 6.588374 4.281026 7.800351 2.415900 5.345236 1.394810 4.276630 2.415928 6.921141 0.000000 9.466969 6.387951 7.765596 4.897711 3.036060 2.418885 6.588463 2.789634 7.800537 4.280913 5.345331 2.415800 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195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S 1.13228 0.85945 0.95112 0.86711 1.20785 1.11514 1.15589 0.43521 0.32246 0.34844 1.13228 0.85945 0.95113 0.86713 1.20791 1.11505 1.15590 0.43526 0.32235 0.34843 1.13250 0.85918 0.97656 0.83897 1.07647 1.18219 1.13604 0.36915 0.38498 0.24760 1.13250 0.85918 0.97656 0.83894 1.07640 1.18228 1.13606 0.36910 0.38502 0.24757 1.15994 0.82996 0.90961 0.85547 1.03911 0.77846 1.04565 0.12996 0.25681 0.07424 1.15995 0.82995 0.91005 0.86000 1.03704 0.77699 1.04462 0.13217 0.25654 0.07510 1.17434 0.81400 0.75881 0.33286 0.92316 0.91035 0.77716 -0.24387 -0.20486 0.19101 1.17434 0.81400 0.75884 0.33313 0.92329 0.91043 0.77685 -0.24367 -0.20436 0.19123 1.17415 0.81411 0.72457 0.71404 0.94142 0.91408 0.87740 0.22182 0.14965 0.15048 1.17415 0.81411 0.72456 0.71407 0.94144 0.91412 0.87741 0.22184 0.14976 0.15041 1.17430 0.81397 0.74934 0.55240 0.92822 0.92883 0.79271 0.17048 0.21878 0.24386 1.17430 0.81397 0.74935 0.55133 0.92875 0.93018 0.79286 0.17124 0.21850 0.24289 1.17429 0.81378 0.77223 0.31963 0.85266 0.95812 0.81319 -0.04755 -0.21198 0.19858 1.17429 0.81378 0.77227 0.31933 0.85097 0.95925 0.81346 -0.05007 -0.21510 0.19823 1.17434 0.81404 0.75228 0.54150 0.94197 0.92074 0.77586 0.21283 0.04550 0.24328 1.17434 0.81404 0.75228 0.54125 0.94206 0.92076 0.77592 0.21282 0.04587 0.24314 1.17432 0.81405 0.75087 0.54684 0.92849 0.92810 0.78557 0.10025 0.14108 0.24371 1.17432 0.81405 0.75081 0.54644 0.92904 0.92948 0.78577 0.10096 0.14138 0.24288 1.17438 0.81411 0.75772 0.49851 0.92583 0.94432 0.75370 -0.00775 0.09777 0.23839 1.17438 0.81411 0.75775 0.49866 0.92599 0.94437 0.75339 -0.00782 0.09813 0.23831 1.17461 0.81402 0.81096 0.19821 0.74569 0.78161 0.92967 0.15186 0.10058 0.11479 1.17461 0.81402 0.81095 0.19817 0.74571 0.78167 0.92968 0.15185 0.10056 0.11480 0.50982 0.22815 0.50952 0.22982 0.50983 0.22811 0.50952 0.22979 0.51739 0.23810 0.51730 0.23717 0.52041 0.23942 0.52035 0.23942 0.51681 0.24357 0.51679 0.24248 0.51984 0.24620 0.51990 0.24604 0.47730 0.14161 0.47730 0.14159 0.0202 1.6533 -0.0011 1.6535 -97.3739 -104.3326 -136.8127 -0.0175 -6.0983 -0.0015 15.4659 8.5071 -23.9730 -0.0175 -6.0983 -0.0015 0.2007 -10.5879 -0.0362 0.0801 44.3709 -0.0081 0.0576 26.4313 -0.0047 52.5175 -9361.7629 -2137.7008 -711.5468 -0.2130 223.5561 -0.0038 0.1179 36.7841 0.0347 -1777.9778 -1896.5888 -448.2916 -0.0615 244.1217 -0.0827 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 0 284.1821999999998 AuxInfo=1/0/N:19,20,15,16,17,18,11,12,9,10,7,8,13,14,21,22,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1,22.1/rA:36OOO1O1N2N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;;;s7;s8;s7;s8;s5s11;s6s12;s7;s8;s13;s14;s15s17;s16s18;s1s3s9;s2s4s10;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.064712 0.000000 2.322236 13.439258 0.000000 13.434405 2.322187 14.126458 0.000000 6.259768 7.434278 6.712960 7.709692 0.000000 7.426699 6.267917 7.706434 6.716646 1.308230 0.000000 3.415657 10.856606 3.177309 11.375233 3.721626 4.764109 0.000000 10.847064 3.417098 11.370883 3.177231 4.764080 3.721656 8.448762 0.000000 2.414780 12.223036 2.477555 12.607359 4.953674 6.114652 1.530721 9.716774 0.000000 12.214097 2.414698 12.603390 2.477581 6.114518 4.953548 9.716676 1.530785 11.051174 0.000000 4.122054 9.719578 4.444330 10.084406 2.405007 3.572875 1.411611 7.168763 2.552757 8.499634 0.000000 9.711033 4.128022 10.080682 4.446878 3.572854 2.405028 7.168809 1.411618 8.499766 2.552628 5.948667 0.000000 5.358561 8.452344 5.454092 8.969145 1.434388 2.307603 2.460255 6.013789 3.862906 7.257772 1.419518 4.712301 0.000000 8.443166 5.364308 8.964914 5.456409 2.307547 1.434385 6.013728 2.460276 7.257839 3.862850 4.712221 1.419517 3.612930 0.000000 4.250728 10.859689 3.221898 11.645885 4.254539 5.005473 1.418988 8.716600 2.563750 9.838577 2.439142 7.351563 2.824414 6.391341 0.000000 10.848755 4.248767 11.640559 3.218696 5.005405 4.254555 8.716468 1.418993 9.838573 2.564009 7.351404 2.439141 6.391323 2.824431 9.197810 0.000000 5.932092 8.468484 5.484380 9.321992 2.535204 2.794699 2.852618 6.398305 4.383267 7.432585 2.462166 5.001522 1.422654 4.229017 2.454482 7.046822 0.000000 8.457495 5.935005 9.316552 5.484814 2.794573 2.535180 6.398060 2.852646 7.432510 4.383353 5.001271 2.462163 4.228895 1.422652 7.046667 2.454512 5.173166 0.000000 5.453222 9.743613 4.508463 10.696395 3.790939 4.197577 2.459440 7.796197 3.865691 8.790132 2.818872 6.394152 2.439901 5.631041 1.416266 8.451605 1.407051 6.521850 0.000000 9.731953 5.452803 10.690520 4.506463 4.197441 3.790898 7.795928 2.459428 8.790024 3.865874 6.393876 2.818828 5.630914 2.439869 8.451446 1.416270 6.521866 1.407040 7.890953 0.000000 1.400472 12.903037 1.250467 13.410354 5.941161 7.049661 2.525844 10.655341 1.521900 11.964765 3.617852 9.423975 4.811536 8.216390 3.116488 10.803448 5.151933 8.419817 4.441628 9.769703 0.000000 12.898391 1.400460 13.410618 1.250497 7.053362 5.945295 10.660010 2.526302 11.969094 1.521823 9.428093 3.621038 8.220974 4.814403 10.808975 3.114309 8.425497 5.153040 9.775733 4.440594 12.768427 0.000000 2.425808 12.219846 3.320359 12.406075 4.881388 6.139019 2.176979 9.570934 1.100324 10.976964 2.637243 8.449366 4.054514 7.123687 3.470120 9.534991 4.879825 7.087575 4.635767 8.385066 2.151784 11.863925 0.000000 3.191381 12.939434 2.726454 13.331888 5.624894 6.738345 2.168982 10.349170 1.105839 11.654169 3.275662 9.115819 4.490731 7.909015 2.851196 10.505501 4.861746 8.123962 4.187262 9.479707 2.126470 12.661150 1.791489 0.000000 12.210525 2.425401 12.401728 3.320451 6.138500 4.880825 9.570482 2.176930 10.976629 1.100327 8.448888 2.636766 7.123212 4.054102 9.534591 3.470300 7.087178 4.879644 8.384714 4.635789 11.859219 2.151676 11.011996 11.542588 0.000000 12.928258 3.190672 13.325385 2.727100 6.735501 5.621663 10.345602 2.168930 11.651055 1.105884 9.112638 3.273037 7.905566 4.488663 10.501422 2.853894 8.119865 4.861471 9.475397 4.188933 12.654207 2.126463 11.539793 12.193760 1.791404 0.000000 4.071780 9.890052 4.910967 10.012197 2.558530 3.858580 2.191145 7.174022 2.780565 8.597207 1.095641 6.088553 2.162268 4.736004 3.444518 7.142301 3.440641 4.703468 3.913994 6.032736 3.879936 9.478079 2.404781 3.553961 8.685499 9.165358 0.000000 9.882837 4.080490 10.009378 4.914960 3.858554 2.558514 7.174142 2.191171 8.597377 2.780332 6.088610 1.095645 4.736112 2.162238 7.142536 3.444533 4.703759 3.440621 6.033074 3.913953 9.474766 3.884599 8.685965 9.167951 2.404039 3.549846 6.415262 0.000000 4.263978 11.840530 2.669481 12.699772 5.349816 6.082963 2.178155 9.783494 2.763112 10.872254 3.431232 8.407720 3.920120 7.478384 1.095775 10.289119 3.445210 8.141024 2.183467 9.546245 2.960659 11.840447 3.826159 2.790388 10.525343 11.538352 4.353500 8.148398 0.000000 11.829175 4.258561 12.694149 2.662460 6.082886 5.349828 9.783336 2.178152 10.872220 2.763483 8.407536 3.431228 7.478354 3.920132 10.289106 1.095768 8.141179 3.445236 9.546403 2.183486 11.834680 2.955779 10.525718 11.542557 3.826532 2.795473 8.148126 4.353519 11.381236 0.000000 6.965676 7.620078 6.494140 8.632716 2.784024 2.504535 3.946323 5.769699 5.476922 6.651957 3.445009 4.358458 2.173604 3.869110 3.456803 6.596905 1.093985 5.034916 2.192428 6.284378 6.215651 7.656755 5.948206 5.936234 6.200899 7.359502 4.327285 3.876210 4.363895 7.674025 0.000000 7.608448 6.968866 8.626827 6.494677 2.504384 2.783992 5.769343 3.946351 6.651806 5.477006 4.358111 3.445007 3.868907 2.173605 6.596624 3.456832 5.034809 1.093984 6.284238 2.192432 7.650639 6.216863 6.201277 7.363837 5.948002 5.935904 3.875832 4.327259 7.673736 4.363922 5.131383 0.000000 6.235385 9.982151 4.972626 11.130862 4.696774 4.887398 3.447030 8.300896 4.737225 9.150297 3.914455 6.889494 3.435731 6.309761 2.174853 9.091836 2.171111 7.331787 1.095640 8.661480 5.148069 10.133399 5.600637 4.938525 8.624872 9.845436 5.009628 6.370114 2.505352 10.177418 2.531363 7.200287 0.000000 9.969582 6.233309 11.124345 4.969191 4.887258 4.696737 8.300550 3.447007 9.150126 4.737449 6.889157 3.914412 6.309599 3.435705 9.091603 2.174828 7.331761 2.171100 8.661422 1.095642 10.126821 5.145933 8.625185 9.850077 5.600744 4.941168 6.369707 5.009588 10.177176 2.505340 7.200394 2.531371 9.496007 0.000000 0.996449 13.593888 2.400661 14.044365 7.035552 8.148193 4.199248 11.545663 3.283194 12.882867 4.963342 10.404724 6.110872 9.176399 4.830185 11.574889 6.565948 9.225071 5.998107 10.486044 1.969660 13.502888 3.411526 3.971334 12.854042 13.642803 4.980284 10.539027 4.702626 12.549661 7.564640 8.404917 6.675026 10.730862 0.000000 13.596527 0.996452 14.051743 2.400533 8.157471 7.045334 11.557726 4.200685 12.894208 3.283103 10.415434 4.969999 9.187774 6.117592 11.588720 4.827568 9.238690 6.569303 10.500676 5.997313 13.510084 1.969631 12.865792 13.656095 3.411163 3.970702 10.548065 4.989983 12.564112 4.695640 8.419183 7.568398 10.746683 6.672070 14.086682 0.000000 0.8072422 0.0770838 0.0740438 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= 232 232 232 232 232 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 9792 LenP2D= 31078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.28D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 225 225 225 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1026.68785364088 -1025.96895065477 0.718902986115 -1024.83779189309 1.131158761677 -1026.94629293158 -2.108501038486 -1027.11050354745 -0.164210615871 -1027.13071869332 -0.020215145876 -1027.14116392852 -0.010445235198 -1027.14276106413 -0.001597135611 -1027.14284831018 -0.000087246046 -1027.14290460744 -0.000056297259 -1027.14293227280 -0.000027665361 -1027.14295475848 -0.000022485683 -1027.14295945684 -0.000004698360 -1027.14282179973 0.000137657114 -1027.14282195081 -0.000000151080 -1027.14282214843 -0.000000197620 -1027.14282234207 -0.000000193648 -1027.14282237060 -0.000000028529 -1027.14282237267 -0.000000002065 -1027.14282237274 -0.000000000071 -1027.14282237272 0.000000000022 -1027.14282237 21 1.023891527903e+03 -5.577536522787e+03 1.937577955036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.95197236e-03 6.50474853e-01 -4.34533450e-04 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 8 8 8 8 7 7 6 6 6 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 -0.014453343 0.023005537 0.016536106 0.014459518 0.022998712 -0.016508159 0.009601437 -0.015216381 -0.037091382 -0.009628487 -0.015244528 0.037164299 -0.006023958 0.000031995 0.037232536 0.010341909 0.000017525 -0.037900425 -0.002303892 0.004828074 0.000010217 0.002503772 0.005472685 0.000014690 -0.004188350 0.006905506 0.004255713 0.004263519 0.006874214 -0.004317054 0.004437911 0.006949142 0.001929593 -0.002373819 0.008523526 -0.002006761 -0.029679802 0.000343580 0.009442721 0.020665002 0.000336734 -0.008664032 -0.009222778 -0.005507200 0.000375783 0.009304352 -0.005618980 -0.000372368 0.002625750 -0.014910995 0.001571233 -0.000605207 -0.016406371 -0.001620795 -0.003671233 -0.005749705 0.000216457 0.003997840 -0.006244718 -0.000226516 0.006309262 -0.010094732 0.022220985 -0.006292929 -0.010061132 -0.022290148 -0.000065842 0.006745915 0.002870754 -0.005307938 0.003384784 0.002934690 0.000057636 0.006742508 -0.002869709 0.005316822 0.003392605 -0.002927980 0.003510753 0.004725927 -0.000068740 -0.003519563 0.004655273 0.000081393 -0.006526888 0.001697422 0.000236820 0.006450507 0.001699860 -0.000232952 0.004912656 -0.004031474 0.000106523 -0.004979894 -0.004052913 -0.000100531 -0.002463145 -0.005701665 -0.000243811 0.002546361 -0.005704127 0.000244213 -0.001560821 0.002597639 -0.011177020 0.001562880 0.002615757 0.011173655 0.037900425 0.011036742 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1027.19149780296 -1027.19152277724 -0.000024974287 -1027.19152266331 0.000000113935 -1027.19152293588 -0.000000272571 -1027.19152296075 -0.000000024868 -1027.19152297492 -0.000000014173 -1027.19152297528 -0.000000000363 -1027.19152297536 -0.000000000076 -1027.19152297539 -0.000000000034 -1027.19152298 9 1.022395027087e+03 -5.453771866020e+03 1.876615448060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820881 -18.820857 -18.776235 -18.776204 -14.042415 -14.042292 -10.049124 -10.049091 -9.942982 -9.942974 -9.935230 -9.935227 -9.930914 -9.930889 -9.918404 -9.918385 -9.918143 -9.918138 -9.917256 -9.917211 -9.914497 -9.914481 -1.026278 -1.026246 -0.946184 -0.946161 -0.945206 -0.804458 -0.791234 -0.748081 -0.728167 -0.715846 -0.685580 -0.667059 -0.660528 -0.623716 -0.579088 -0.577006 -0.552660 -0.550315 -0.546192 -0.506077 -0.474010 -0.456329 -0.454815 -0.453417 -0.437650 -0.428011 -0.426918 -0.422970 -0.419240 -0.415472 -0.399161 -0.396991 -0.393781 -0.383990 -0.369600 -0.368222 -0.364590 -0.361179 -0.350335 -0.346628 -0.340586 -0.336038 -0.324997 -0.320701 -0.312075 -0.311007 -0.304613 -0.285238 -0.285098 -0.255210 -0.246713 -0.246535 -0.232965 -0.232108 -0.212433 -0.183409 -0.121671 -0.065543 -0.064743 -0.045165 -0.043166 -0.037222 -0.010660 0.031139 0.031163 0.086155 0.089474 0.094385 0.095105 0.102810 0.104861 0.116266 0.117425 0.126801 0.137593 0.138882 0.141027 0.148724 0.155370 0.158555 0.158949 0.168524 0.171414 0.175361 0.180610 0.188845 0.200965 0.207967 0.218894 0.220058 0.225110 0.237827 0.244076 0.257114 0.259110 0.269929 0.273033 0.279277 0.284129 0.295438 0.301539 0.304021 0.309625 0.318508 0.325157 0.328556 0.332745 0.336169 0.343661 0.346153 0.350359 0.355713 0.355920 0.361295 0.372902 0.382768 0.391198 0.392193 0.394100 0.397222 0.400883 0.403440 0.407453 0.410998 0.412456 0.416636 0.420636 0.430911 0.447227 0.448077 0.457862 0.470980 0.474680 0.478526 0.494215 0.496660 0.513553 0.515977 0.532934 0.537292 0.578020 0.581159 0.582338 0.592508 0.608977 0.617372 0.618113 0.620552 0.632176 0.636076 0.637679 0.649469 0.651739 0.663534 0.686612 0.688218 0.705611 0.717260 0.728840 0.759708 0.768119 0.785750 0.790407 0.802897 0.805518 0.812050 0.845221 0.849223 0.868829 0.875306 0.926742 0.927186 0.932558 0.936696 0.946004 0.948550 0.967586 0.967759 0.984465 1.002700 1.007329 1.044927 1.062085 1.070384 1.070819 1.090448 1.127825 1.136232 1.163872 1.172681 1.241845 1.254278 1.291657 1.296074 1.306588 1.324675 1.458446 1.459579 1.482089 1.546954 1.576111 1.578706 1.646909 1.647601 22.262339 22.270291 22.414904 22.415719 22.543269 22.546877 22.548556 22.560862 22.623941 22.626864 22.643372 22.648230 22.688978 22.693572 22.768837 22.771977 31.476522 31.591248 41.436355 41.436944 41.507906 41.507980 29.116218 29.116219 29.117214 29.117214 22.046075 22.044710 15.957984 15.957985 15.954417 15.954605 15.955956 15.955957 15.954889 15.954889 15.955403 15.955406 15.953484 15.953739 15.954718 15.954713 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0.81394 0.75447 0.57876 0.91749 0.74692 0.94555 0.14728 0.23332 0.23282 1.17441 0.81399 0.77137 0.34983 0.85924 0.79448 0.92321 -0.01247 0.22327 -0.08638 1.17441 0.81399 0.77137 0.34984 0.85924 0.79449 0.92319 -0.01247 0.22325 -0.08644 1.17440 0.81403 0.75473 0.57234 0.95125 0.74249 0.91175 0.18819 0.22857 0.02379 1.17440 0.81403 0.75471 0.57248 0.95138 0.74246 0.91171 0.18810 0.22850 0.02390 1.17438 0.81406 0.75437 0.55902 0.94692 0.74211 0.92217 0.07121 0.22188 0.10979 1.17438 0.81406 0.75437 0.55900 0.94694 0.74213 0.92214 0.07123 0.22188 0.10982 1.17441 0.81411 0.75570 0.52826 0.91394 0.74832 0.94336 -0.06071 0.24695 0.12777 1.17441 0.81411 0.75569 0.52831 0.91395 0.74832 0.94335 -0.06078 0.24695 0.12779 1.17472 0.81395 0.81328 0.24109 0.79931 0.83326 0.77744 0.13574 0.11656 0.08223 1.17472 0.81395 0.81327 0.24116 0.79998 0.83249 0.77757 0.13564 0.11678 0.08208 0.50931 0.24287 0.50467 0.24505 0.50931 0.24277 0.50463 0.24497 0.51181 0.22975 0.51182 0.22980 0.51170 0.22245 0.51166 0.22222 0.50945 0.21260 0.50945 0.21259 0.51495 0.25451 0.51495 0.25450 0.47270 0.14879 0.47269 0.14879 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 36 O O O O N N C C C 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 -0.405595 -0.405579 -0.234828 -0.234996 -0.117635 -0.117630 0.470521 0.470674 -0.609353 -0.609152 -0.544432 -0.544956 0.189054 0.189126 -0.361545 -0.361668 -0.315918 -0.315950 -0.192109 -0.192093 0.212427 0.212379 0.247824 0.250285 0.247921 0.250405 0.258439 0.258388 0.265846 0.266114 0.277950 0.277960 0.230544 0.230550 0.378515 0.378520 0.00000 1.08973808e-03 -6.46436841e-02 -6.38785034e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0028 -0.1643 -0.0016 0.1643 -126.2954 -121.3410 -116.0613 0.0630 -15.8259 0.0426 -5.0628 -0.1084 5.1712 0.0630 -15.8259 0.0426 0.5410 17.1066 -0.0305 0.0237 5.5017 -0.2460 -0.0544 -9.1353 0.0481 -38.6347 -16577.7412 -441.5843 -1345.9225 3.7258 -488.6393 -2.6351 -0.7685 718.5211 -0.5779 -2198.0324 -2560.4637 -303.0672 0.0818 -6.7989 -0.6213 0 -1027.191523 5.344E-9 7.112E-6 -3.7640877,-0.0806023,3.84469,0.046814,-11.7661395,0.0317057 C01 [X(C16H14N2O4)] 0.0010897 -0.0646437 -0.0006388 @ 0.000004851 -0.000002006 0.000008903 -0.000005237 -0.000001029 -0.000008390 0.000003022 -0.000003007 0.000012753 -0.000012946 -0.000003528 -0.000015672 -0.000004167 0.000001974 -0.000017684 -0.000004641 0.000001262 0.000017315 -0.000008299 -0.000000256 0.000010247 0.000013552 -0.000002152 -0.000016927 0.000006336 0.000004541 -0.000000783 -0.000022342 -0.000006798 0.000005518 0.000005187 -0.000002932 -0.000000948 -0.000006554 0.000010986 0.000002192 0.000004838 -0.000004263 0.000013011 0.000000629 -0.000004673 -0.000010584 0.000004336 0.000003034 -0.000008992 -0.000003775 -0.000009104 0.000007104 0.000002271 -0.000003292 -0.000005330 -0.000002120 -0.000002095 0.000003760 0.000002852 0.000003861 0.000004531 -0.000000544 0.000005047 -0.000002879 -0.000018135 -0.000001863 -0.000009755 0.000030877 0.000007721 0.000009386 0.000001140 0.000005528 0.000003714 -0.000001595 -0.000001953 0.000003063 0.000000986 -0.000000493 -0.000002421 0.000007984 0.000004726 0.000000117 -0.000000953 0.000000141 0.000002243 0.000001840 -0.000001475 -0.000001854 -0.000003686 -0.000001477 0.000000137 0.000003777 -0.000000405 -0.000000500 0.000000202 0.000000945 0.000000264 0.000000353 0.000000336 -0.000000941 -0.000002696 0.000000176 -0.000000013 0.000002237 -0.000000879 -0.000000185 0.000000993 0.000000987 0.000001316 -0.000000571 0.000002417 -0.000001715 284.1821999999998 AuxInfo=1/0/N:19,20,15,16,17,18,11,12,9,10,7,8,13,14,21,22,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1,22.1/rA:36OOO1O1N2N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;;;s7;s8;s7;s8;s5s11;s6s12;s7;s8;s13;s14;s15s17;s16s18;s1s3s9;s2s4s10;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000131639 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 0 1 AuxInfo=1/0/N:19,20,15,16,17,18,11,12,9,10,7,8,13,14,21,22,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1,22.1/rA:36OOO1O1N2N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;;;s7;s8;s7;s8;s5s11;s6s12;s7;s8;s13;s14;s15s17;s16s18;s1s3s9;s2s4s10;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18088.inp" -scrdir="/scratch/" chk=000131639-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000131639 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 16 16 16 16 14 14 12 12 12 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 0 0 0 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 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| 0.000211 0.000054 0.086813 0.028838 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.427228e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1527.5698544412 248 584 248 78 78 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 36 36 36 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 0 284.1821999999998 AuxInfo=1/0/N:19,20,15,16,17,18,11,12,9,10,7,8,13,14,21,22,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1,22.1/rA:36OOO1O1N2N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;;;s7;s8;s7;s8;s5s11;s6s12;s7;s8;s13;s14;s15s17;s16s18;s1s3s9;s2s4s10;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.064712 0.000000 2.322236 13.439258 0.000000 13.434405 2.322188 14.126457 0.000000 6.259768 7.434278 6.712960 7.709692 0.000000 7.426700 6.267917 7.706434 6.716645 1.308231 0.000000 3.415658 10.856605 3.177309 11.375233 3.721625 4.764109 0.000000 10.847064 3.417098 11.370883 3.177230 4.764081 3.721656 8.448762 0.000000 2.414780 12.223036 2.477555 12.607359 4.953674 6.114652 1.530722 9.716775 0.000000 12.214098 2.414698 12.603390 2.477580 6.114518 4.953547 9.716676 1.530785 11.051174 0.000000 4.122055 9.719577 4.444330 10.084405 2.405006 3.572875 1.411611 7.168763 2.552758 8.499633 0.000000 9.711034 4.128021 10.080682 4.446877 3.572854 2.405028 7.168808 1.411618 8.499766 2.552628 5.948667 0.000000 5.358561 8.452344 5.454092 8.969145 1.434388 2.307603 2.460254 6.013789 3.862906 7.257772 1.419518 4.712301 0.000000 8.443167 5.364308 8.964914 5.456409 2.307547 1.434385 6.013728 2.460276 7.257840 3.862850 4.712220 1.419518 3.612930 0.000000 4.250729 10.859689 3.221898 11.645885 4.254539 5.005474 1.418989 8.716600 2.563751 9.838577 2.439143 7.351563 2.824414 6.391341 0.000000 10.848756 4.248767 11.640559 3.218696 5.005406 4.254555 8.716468 1.418993 9.838573 2.564009 7.351404 2.439141 6.391323 2.824431 9.197810 0.000000 5.932093 8.468483 5.484380 9.321991 2.535204 2.794699 2.852618 6.398305 4.383268 7.432585 2.462167 5.001521 1.422654 4.229017 2.454483 7.046822 0.000000 8.457496 5.935005 9.316552 5.484813 2.794573 2.535179 6.398060 2.852646 7.432511 4.383352 5.001270 2.462163 4.228895 1.422651 7.046667 2.454512 5.173166 0.000000 5.453223 9.743612 4.508463 10.696394 3.790939 4.197577 2.459440 7.796198 3.865692 8.790132 2.818872 6.394152 2.439901 5.631041 1.416266 8.451605 1.407051 6.521849 0.000000 9.731953 5.452803 10.690520 4.506462 4.197441 3.790898 7.795928 2.459427 8.790025 3.865874 6.393876 2.818828 5.630914 2.439869 8.451446 1.416270 6.521866 1.407040 7.890952 0.000000 1.400472 12.903037 1.250466 13.410354 5.941161 7.049662 2.525844 10.655341 1.521900 11.964765 3.617853 9.423975 4.811536 8.216391 3.116488 10.803448 5.151934 8.419818 4.441629 9.769703 0.000000 12.898392 1.400461 13.410618 1.250497 7.053362 5.945295 10.660011 2.526302 11.969094 1.521823 9.428093 3.621038 8.220974 4.814403 10.808976 3.114309 8.425497 5.153039 9.775733 4.440594 12.768428 0.000000 2.425807 12.219846 3.320359 12.406075 4.881388 6.139019 2.176979 9.570935 1.100324 10.976964 2.637244 8.449366 4.054514 7.123687 3.470120 9.534992 4.879826 7.087575 4.635768 8.385066 2.151785 11.863926 0.000000 3.191381 12.939434 2.726453 13.331887 5.624893 6.738345 2.168982 10.349170 1.105838 11.654168 3.275663 9.115819 4.490731 7.909015 2.851196 10.505501 4.861746 8.123962 4.187262 9.479707 2.126470 12.661150 1.791489 0.000000 12.210525 2.425401 12.401728 3.320451 6.138500 4.880825 9.570482 2.176930 10.976630 1.100328 8.448888 2.636766 7.123212 4.054103 9.534591 3.470300 7.087178 4.879644 8.384714 4.635789 11.859219 2.151676 11.011996 11.542588 0.000000 12.928258 3.190672 13.325384 2.727099 6.735500 5.621662 10.345601 2.168929 11.651055 1.105884 9.112637 3.273036 7.905565 4.488662 10.501422 2.853893 8.119864 4.861470 9.475396 4.188932 12.654207 2.126462 11.539793 12.193759 1.791404 0.000000 4.071780 9.890052 4.910967 10.012197 2.558529 3.858580 2.191144 7.174023 2.780565 8.597207 1.095641 6.088553 2.162267 4.736004 3.444518 7.142301 3.440641 4.703468 3.913994 6.032736 3.879936 9.478080 2.404781 3.553961 8.685499 9.165358 0.000000 9.882837 4.080490 10.009377 4.914960 3.858555 2.558514 7.174141 2.191172 8.597377 2.780332 6.088610 1.095645 4.736111 2.162238 7.142536 3.444534 4.703758 3.440620 6.033073 3.913953 9.474766 3.884600 8.685965 9.167951 2.404040 3.549846 6.415262 0.000000 4.263978 11.840529 2.669481 12.699771 5.349816 6.082964 2.178155 9.783494 2.763112 10.872253 3.431232 8.407719 3.920120 7.478384 1.095774 10.289119 3.445210 8.141024 2.183467 9.546244 2.960659 11.840447 3.826158 2.790387 10.525342 11.538351 4.353499 8.148397 0.000000 11.829176 4.258561 12.694149 2.662459 6.082887 5.349828 9.783336 2.178152 10.872220 2.763482 8.407536 3.431228 7.478354 3.920132 10.289106 1.095768 8.141179 3.445236 9.546403 2.183486 11.834680 2.955778 10.525719 11.542557 3.826532 2.795472 8.148126 4.353520 11.381236 0.000000 6.965676 7.620078 6.494140 8.632716 2.784025 2.504535 3.946322 5.769699 5.476923 6.651957 3.445008 4.358458 2.173604 3.869110 3.456803 6.596906 1.093984 5.034916 2.192427 6.284378 6.215651 7.656755 5.948206 5.936234 6.200900 7.359501 4.327285 3.876209 4.363894 7.674025 0.000000 7.608449 6.968866 8.626827 6.494677 2.504384 2.783991 5.769343 3.946351 6.651806 5.477005 4.358110 3.445008 3.868907 2.173605 6.596624 3.456833 5.034809 1.093985 6.284238 2.192432 7.650640 6.216863 6.201278 7.363837 5.948003 5.935903 3.875832 4.327259 7.673735 4.363922 5.131383 0.000000 6.235385 9.982150 4.972626 11.130862 4.696774 4.887399 3.447031 8.300896 4.737225 9.150297 3.914456 6.889494 3.435731 6.309762 2.174853 9.091837 2.171111 7.331788 1.095641 8.661480 5.148070 10.133400 5.600638 4.938525 8.624872 9.845436 5.009628 6.370113 2.505352 10.177418 2.531363 7.200288 0.000000 9.969583 6.233308 11.124345 4.969190 4.887258 4.696736 8.300549 3.447006 9.150126 4.737449 6.889156 3.914412 6.309599 3.435705 9.091603 2.174828 7.331761 2.171100 8.661422 1.095642 10.126821 5.145933 8.625186 9.850077 5.600744 4.941167 6.369708 5.009588 10.177175 2.505339 7.200394 2.531371 9.496008 0.000000 0.996449 13.593887 2.400661 14.044364 7.035551 8.148193 4.199248 11.545663 3.283194 12.882867 4.963342 10.404723 6.110872 9.176398 4.830185 11.574889 6.565948 9.225071 5.998107 10.486044 1.969660 13.502888 3.411525 3.971334 12.854041 13.642801 4.980284 10.539026 4.702625 12.549660 7.564639 8.404916 6.675026 10.730861 0.000000 13.596527 0.996452 14.051742 2.400534 8.157472 7.045333 11.557726 4.200685 12.894208 3.283103 10.415434 4.969999 9.187774 6.117592 11.588720 4.827568 9.238690 6.569302 10.500676 5.997313 13.510084 1.969630 12.865792 13.656095 3.411162 3.970701 10.548064 4.989984 12.564112 4.695639 8.419183 7.568398 10.746683 6.672069 14.086681 0.000000 C16H14N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:19,20,15,16,17,18,11,12,9,10,7,8,13,14,21,22,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1,22.1/rA:36OOO1O1N2N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;;;s7;s8;s7;s8;s5s11;s6s12;s7;s8;s13;s14;s15s17;s16s18;s1s3s9;s2s4s10;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8072421 0.0770838 0.0740438 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= 12880 NPrTT= 66934 LenC2= 9792 LenP2D= 31078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.28D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 225 225 225 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1026.77863562780 -1026.45849528066 0.320140347142 -1026.95897269679 -0.500477416128 -1027.06704825171 -0.108075554918 -1027.16492874181 -0.097880490105 -1027.18853724388 -0.023608502072 -1027.19096447472 -0.002427230835 -1027.19125450369 -0.000290028976 -1027.19130550394 -0.000051000247 -1027.19155114189 -0.000245637947 -1027.19155045323 0.000000688662 -1027.19155160683 -0.000001153605 -1027.19155167490 -0.000000068066 -1027.19155174634 -0.000000071442 -1027.19155174872 -0.000000002377 -1027.19155174914 -0.000000000426 -1027.19155174917 -0.000000000032 -1027.19155174920 -0.000000000023 -1027.19155175 18 1.022394997072e+03 -5.453771993912e+03 1.876615590649e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409030. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 1.37D+03 3.08D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 4.15D+02 4.25D+00. 108 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.48D+00 9.39D-02. 108 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 8.02D-04 2.10D-03. 92 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.54D-07 2.58D-05. 14 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 9.41D-12 2.67D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 2.75D-15 4.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 540 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 413.751 -31.274 202.806 0.010 0.117 108.173 743.220 -84.889 449.219 -0.033 0.496 165.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2537.100S 2017-07-16T07:16:10.000+02:00 -18.82089 -18.82086 -18.77624 -18.77621 -14.04241 -14.04228 -10.04913 -10.04910 -9.94298 -9.94297 -9.93522 -9.93522 -9.93091 -9.93089 -9.91840 -9.91838 -9.91814 -9.91814 -9.91725 -9.91720 -9.91449 -9.91448 -1.02628 -1.02625 -0.94619 -0.94617 -0.94520 -0.80446 -0.79124 -0.74808 -0.72817 -0.71585 -0.68557 -0.66706 -0.66053 -0.62371 -0.57909 -0.57701 -0.55266 -0.55031 -0.54619 -0.50608 -0.47401 -0.45633 -0.45482 -0.45342 -0.43765 -0.42801 -0.42692 -0.42297 -0.41924 -0.41547 -0.39916 -0.39699 -0.39377 -0.38399 -0.36960 -0.36822 -0.36459 -0.36118 -0.35033 -0.34663 -0.34058 -0.33603 -0.32499 -0.32070 -0.31207 -0.31100 -0.30461 -0.28524 -0.28510 -0.25521 -0.24672 -0.24654 -0.23297 -0.23211 -0.21243 -0.18340 -0.12167 -0.06554 -0.06475 -0.04516 -0.04316 -0.03722 -0.01066 0.03114 0.03116 0.08616 0.08949 0.09439 0.09511 0.10281 0.10486 0.11627 0.11743 0.12681 0.13759 0.13888 0.14103 0.14872 0.15537 0.15855 0.15894 0.16853 0.17142 0.17537 0.18060 0.18884 0.20097 0.20797 0.21889 0.22006 0.22510 0.23782 0.24408 0.25712 0.25913 0.26998 0.27313 0.27928 0.28414 0.29547 0.30154 0.30403 0.30962 0.31849 0.32513 0.32854 0.33276 0.33619 0.34366 0.34616 0.35038 0.35572 0.35591 0.36129 0.37292 0.38278 0.39120 0.39221 0.39413 0.39722 0.40088 0.40347 0.40751 0.41101 0.41247 0.41665 0.42066 0.43091 0.44726 0.44810 0.45788 0.47098 0.47468 0.47854 0.49420 0.49665 0.51356 0.51597 0.53293 0.53729 0.57802 0.58116 0.58233 0.59251 0.60898 0.61737 0.61810 0.62054 0.63216 0.63607 0.63768 0.64947 0.65174 0.66354 0.68660 0.68820 0.70558 0.71723 0.72884 0.75970 0.76811 0.78575 0.79041 0.80291 0.80554 0.81206 0.84523 0.84924 0.86886 0.87532 0.92674 0.92719 0.93258 0.93671 0.94600 0.94858 0.96764 0.96777 0.98450 1.00272 1.00737 1.04494 1.06206 1.07041 1.07083 1.09048 1.12783 1.13623 1.16391 1.17271 1.24186 1.25429 1.29167 1.29610 1.30659 1.32469 1.45845 1.45959 1.48206 1.54697 1.57610 1.57870 1.64691 1.64761 22.26234 22.27029 22.41490 22.41572 22.54327 22.54688 22.54856 22.56087 22.62394 22.62686 22.64337 22.64823 22.68898 22.69358 22.76884 22.77198 31.47653 31.59126 41.43635 41.43694 41.50790 41.50797 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 36 O O O O N N C C C 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 -0.405597 -0.405581 -0.234792 -0.234958 -0.117575 -0.117569 0.470661 0.470833 -0.609416 -0.609223 -0.544349 -0.544873 0.188980 0.189055 -0.361546 -0.361685 -0.315964 -0.315998 -0.192123 -0.192108 0.212364 0.212316 0.247829 0.250300 0.247926 0.250421 0.258403 0.258351 0.265792 0.266062 0.277956 0.277966 0.230548 0.230555 0.378517 0.378522 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 19 20 21 22 O O O O N N C C C C C C C C C C C C C C C C -0.027080 -0.027059 -0.234792 -0.234958 -0.117575 -0.117569 0.470661 0.470833 -0.111287 -0.110877 -0.285946 -0.286521 0.188980 0.189055 -0.095755 -0.095623 -0.038008 -0.038033 0.038425 0.038447 0.212364 0.212316 0.00000 1.13433006e-03 7.32831689e-04 -6.46041467e-02 4.13751121e+02 -3.12744915e+01 2.02805524e+02 1.04535597e-02 1.16827300e-01 1.08173247e+02 -4.7464 0.0004 0.0006 0.0007 3.7540 5.3339 13.1839 18.4595 20.3911 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1588 18.4558 20.3683 29.1104 29.3922 52.3959 58.5053 97.7191 101.7471 124.1852 168.0447 202.2825 225.9635 238.8479 259.3495 279.0231 306.5084 361.4431 385.7424 397.4401 434.6895 441.8109 477.5149 479.8681 523.7236 529.1685 542.3759 545.3037 561.5562 590.3663 642.5401 645.7580 664.7645 690.0432 696.0787 703.7395 723.2574 768.5681 811.7475 813.8892 838.9770 856.3943 859.9035 904.8420 910.8572 927.5441 928.5959 944.0313 948.1697 952.8289 966.0197 986.4921 986.5076 1000.1272 1000.4756 1059.2715 1059.4316 1083.5592 1085.9196 1129.7114 1149.7834 1174.5599 1176.5951 1182.1646 1183.2491 1218.7741 1247.9233 1270.3869 1271.0293 1292.1489 1296.4378 1332.0957 1332.6910 1364.3694 1389.9168 1394.2795 1435.0627 1438.4002 1453.4228 1453.9522 1471.0198 1472.8057 1579.5043 1579.9601 1609.9819 1610.6603 1661.4349 1661.5133 3016.5443 3017.0109 3106.6556 3106.7275 3134.0095 3134.1016 3147.1340 3147.2708 3153.8986 3153.9614 3172.8032 3173.0063 3506.3598 3506.4535 6.7636 5.8103 6.5716 9.0649 9.1272 5.3142 5.5615 5.7908 6.9412 6.7091 4.9824 5.2402 4.2553 4.5343 7.0686 5.4119 5.4303 5.2603 2.7899 2.4906 2.9634 3.1326 3.2309 3.3246 5.9100 6.4492 4.4178 4.2886 4.1762 3.2147 1.6613 2.3841 2.5710 2.3409 3.0781 2.0032 4.5492 4.3627 1.7137 1.8782 3.7424 3.1912 3.4613 2.0782 2.2989 2.1385 1.8143 1.4238 1.4591 2.3242 2.4486 5.9819 6.0639 1.3529 1.3561 1.9900 2.0059 1.5507 1.5420 1.8771 1.5549 1.1742 1.2573 1.2276 1.2327 3.0258 3.2095 1.4895 1.5691 1.4198 1.4344 2.0747 1.9842 8.4271 7.1917 7.6456 2.5213 2.9806 1.1527 1.1454 2.2895 2.4727 6.2307 5.9590 6.5182 6.6086 8.5307 8.5345 1.0634 1.0633 1.0987 1.0987 1.0872 1.0872 1.0920 1.0921 1.0940 1.0939 1.0965 1.0965 1.0639 1.0639 0.0007 0.0012 0.0016 0.0045 0.0046 0.0086 0.0112 0.0326 0.0423 0.0610 0.0829 0.1263 0.1280 0.1524 0.2801 0.2482 0.3006 0.4049 0.2446 0.2318 0.3299 0.3603 0.4341 0.4511 0.9551 1.0640 0.7657 0.7514 0.7759 0.6601 0.4041 0.5858 0.6694 0.6567 0.8787 0.5845 1.4021 1.5184 0.6653 0.7330 1.5520 1.3789 1.5080 1.0025 1.1238 1.0840 0.9218 0.7476 0.7729 1.2432 1.3463 3.4298 3.4770 0.7973 0.7998 1.3156 1.3265 1.0727 1.0713 1.4114 1.2111 0.9544 1.0256 1.0108 1.0168 2.6481 2.9448 1.4163 1.4935 1.3967 1.4204 2.1691 2.0763 9.2426 8.1857 8.7571 3.0593 3.6334 1.4347 1.4266 2.9189 3.1602 9.1586 8.7642 9.9544 10.1010 13.8740 13.8816 5.7012 5.7026 6.2474 6.2482 6.2914 6.2918 6.3724 6.3734 6.4114 6.4113 6.5036 6.5045 7.7063 7.7067 0.0009 0.4779 0.5251 2.8892 3.1382 1.0318 2.3219 3.6947 0.8345 1.9141 0.2906 0.4574 0.1840 0.2165 0.0959 1.6773 0.1438 0.0251 10.0420 2.5539 0.0374 1.4287 12.5019 0.4641 53.3834 0.1666 25.6013 60.9027 42.6310 1.5546 178.9306 41.9285 29.3339 52.5756 37.4528 73.2593 0.9741 5.1779 3.7742 70.5694 9.5518 12.0322 3.9636 16.2840 14.9458 3.8410 10.9411 0.3527 9.7184 4.2494 44.1330 0.3351 0.8765 0.1857 1.6516 203.7290 208.2290 27.9600 70.7543 0.0205 41.1496 2.4602 12.0122 16.3388 19.8370 0.7346 63.1634 0.1606 7.4899 12.5086 9.6576 66.4621 91.5193 2.4186 14.0555 1.4630 3.1993 25.6869 24.7521 17.2491 23.1572 2.6587 0.1996 22.3613 20.6510 0.4508 266.0296 161.1812 11.4224 10.7899 3.9013 4.3839 16.2096 0.3554 9.4966 0.5160 10.9704 0.7628 21.7903 0.0318 23.3190 26.0888 8 8 8 8 7 7 6 6 6 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 0.16 0.06 0.19 -0.16 -0.06 0.20 0.08 0.02 0.14 -0.08 -0.02 0.14 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 -0.02 -0.01 0.00 0.02 -0.01 0.00 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