Gaussian 09 GINC-KIMIK2027 CBGUSER 000291803 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 316.18099999999976 0 1 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,9,10,11,12,13,14,23,24,7,8,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,22.1,24.1/rA:36O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;;;s9;s10;s1s7s9;s2s8s10;s9;s10;s11;s12;s15;s16;s17s19;s18s20;s3s5s11;s4s6s12;s15;s16;s17;s18;s7;s8;s19;s20;s21;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17992.inp" -scrdir="/scratch/" chk=000291803.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291803 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 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 15.9949146 15.9949146 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 0 0 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 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 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 22 13 14 23 35 24 36 23 24 8 13 29 14 30 11 13 15 12 14 16 17 23 18 24 19 25 20 26 21 27 22 28 21 31 22 32 33 34 1.2162 1.2162 1.3734 0.9993 1.3734 0.9993 1.211 1.211 1.4127 1.4128 1.043 1.4127 1.0431 1.4049 1.5069 1.4001 1.4049 1.5069 1.4002 1.4031 1.4831 1.4031 1.4831 1.3992 1.0933 1.3991 1.0933 1.3976 1.0939 1.3976 1.0939 1.3976 1.0913 1.3976 1.0913 1.0905 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 24 8 8 13 7 7 14 11 11 13 12 12 14 9 9 17 10 10 18 1 1 7 2 2 8 9 9 19 10 10 20 11 11 21 12 12 22 15 15 21 16 16 22 17 17 19 18 18 20 3 3 5 4 4 6 3 4 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 35 36 13 29 29 14 30 30 13 15 15 14 16 16 17 23 23 18 24 24 7 9 9 8 10 10 19 25 25 20 26 26 21 27 27 22 28 28 21 31 31 22 32 32 19 33 33 20 34 34 5 11 11 6 12 12 112.0171 112.0174 117.527 113.7896 120.156 117.5181 113.7988 120.1771 123.3758 119.7338 116.8143 123.3993 119.7294 116.795 119.9168 120.9753 119.1014 119.9188 120.985 119.0897 122.1417 123.2189 113.9669 122.1297 123.207 113.9915 120.1195 119.7017 120.176 120.1231 119.6972 120.1768 120.0674 119.4853 120.4467 120.0683 119.4851 120.446 120.1665 119.7302 120.1021 120.1655 119.7317 120.1016 119.9852 119.8632 120.1511 119.9841 119.8646 120.1509 119.7359 111.3372 128.9095 119.7361 111.3366 128.9097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 36 36 13 13 29 29 8 8 29 29 7 7 30 30 13 13 15 15 11 11 15 15 11 11 13 13 14 14 16 16 12 12 16 16 12 12 14 14 9 9 23 23 9 9 17 17 10 10 24 24 10 10 18 18 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 15 15 31 31 16 16 32 32 3 3 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 24 24 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 23 23 23 23 18 18 18 18 24 24 24 24 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 5 11 6 12 14 30 14 30 1 9 1 9 2 10 2 10 17 23 17 23 1 7 1 7 19 25 19 25 18 24 18 24 2 8 2 8 20 26 20 26 21 27 21 27 3 5 3 5 22 28 22 28 4 6 4 6 21 31 21 31 22 32 22 32 19 33 19 33 20 34 20 34 17 33 17 33 18 34 18 34 1.2544 179.8708 1.2613 179.8707 149.3483 1.2198 1.263 -146.8655 9.1997 -179.9203 155.1817 -33.9382 9.153 -179.9637 155.1763 -33.9405 175.8376 -5.0975 -0.8855 178.1794 -114.7347 74.4969 62.0771 -108.6913 -0.0236 179.3664 -176.9576 2.4323 175.8379 -5.0955 -0.8806 178.186 -114.8771 74.3512 61.9307 -108.8411 -0.0302 179.3569 -176.9613 2.4258 1.1641 -178.5447 -177.9183 2.3729 149.9042 -31.6398 -31.0234 147.4326 1.1642 -178.5432 -177.92 2.3725 149.7939 -31.7579 -31.1319 147.3163 0.6601 -179.7473 -178.7269 0.8656 0.6636 -179.7451 -178.7205 0.8708 -0.5298 179.7209 179.1762 -0.5731 -0.533 179.7188 179.1716 -0.5766 -0.3831 179.3656 -179.9741 -0.2254 -0.3816 179.3659 -179.9714 -0.2239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 216 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= 14196 NPrTT= 74460 LenC2= 11671 LenP2D= 36739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.62D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00557 0.00942 0.01024 0.01124 0.01366 0.01383 0.01578 0.01620 0.01738 0.01798 0.01870 0.01920 0.02043 0.02051 0.02071 0.02076 0.02085 0.02089 0.02095 0.02099 0.02106 0.02109 0.02112 0.02121 0.02123 0.02126 0.03944 0.04384 0.05346 0.05693 0.07904 0.08627 0.14240 0.15682 0.15940 0.15990 0.16000 0.16000 0.16000 0.16000 0.16003 0.16007 0.16031 0.16058 0.19361 0.22002 0.22004 0.22339 0.22491 0.22588 0.23056 0.23792 0.24474 0.24791 0.24958 0.24990 0.25003 0.25124 0.25391 0.25627 0.28312 0.29723 0.31610 0.32163 0.34263 0.34357 0.34378 0.34435 0.34498 0.34667 0.34673 0.34754 0.34755 0.38089 0.39016 0.40378 0.40535 0.41204 0.41506 0.41582 0.42242 0.43495 0.44649 0.44820 0.44947 0.45459 0.45760 0.45863 0.45955 0.46210 0.46658 0.47806 0.48145 0.50308 0.51440 0.76918 0.93904 0.97201 0.99222 1.54605 1.70759 RFO step: Lambda=-7.26840355D-07. 1 2 3 0.00093711 0.00000191 0.00000000 0.00000078 0.00000021 0.00000021 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 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 2.42192 2.42181 2.64191 1.88050 2.64182 1.88051 2.38404 2.38391 2.62843 2.59827 1.98071 2.59840 1.98046 2.72912 2.88574 2.69079 2.72880 2.88548 2.69071 2.69786 2.81307 2.69772 2.81306 2.65691 2.06744 2.65697 2.06742 2.65336 2.06365 2.65343 2.06371 2.66869 2.06971 2.66873 2.06970 2.06874 2.06875 1.88545 1.88567 2.05240 2.05543 2.17477 2.05263 2.05487 2.17500 2.30217 2.04438 1.93609 2.30155 2.04455 1.93647 2.08089 2.19017 2.01207 2.08107 2.18993 2.01212 2.08718 2.09090 2.10466 2.08758 2.09093 2.10435 2.14373 2.02780 2.11155 2.14348 2.02810 2.11151 2.13016 2.05813 2.09489 2.12990 2.05825 2.09503 2.08999 2.08911 2.10408 2.09004 2.08911 2.10403 2.07709 2.09579 2.11030 2.07718 2.09578 2.11023 2.06724 1.97707 2.23876 2.06796 1.97667 2.23838 -0.00877 3.11763 -0.00794 3.11488 -3.12768 0.05173 0.04901 -3.05476 0.00357 3.11314 3.10743 -0.06619 0.00099 3.11499 3.10191 -0.06728 3.09581 -0.05754 -0.00628 3.12356 -2.94431 0.22938 0.15964 -2.94986 -0.00793 3.11850 -3.11805 0.00839 3.09358 -0.06050 -0.00626 3.12285 -2.92732 0.24192 0.17449 -2.93946 -0.00867 3.11724 -3.11697 0.00894 0.01584 -3.12998 -3.11517 0.02220 2.94933 -0.20927 -0.20361 2.92097 0.01645 -3.12939 -3.11390 0.02345 2.94001 -0.22259 -0.21363 2.90695 0.01306 -3.13343 -3.11266 0.02403 0.01389 -3.13293 -3.11129 0.02507 -0.01089 3.13318 3.13501 -0.00410 -0.01143 3.13286 3.13449 -0.00440 -0.00347 3.13563 -3.14011 -0.00102 -0.00364 3.13523 -3.13995 -0.00108 -0.00009 -0.00010 -0.00006 -0.00001 -0.00003 0.00000 0.00008 0.00013 0.00006 -0.00002 0.00003 -0.00003 0.00001 0.00000 0.00003 0.00002 -0.00010 -0.00005 0.00002 -0.00002 -0.00008 -0.00001 -0.00007 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00000 -0.00012 0.00002 0.00010 0.00002 0.00004 -0.00007 0.00002 -0.00015 0.00012 -0.00004 0.00003 0.00001 0.00003 0.00005 -0.00008 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00007 -0.00007 -0.00001 0.00006 0.00004 -0.00010 0.00004 -0.00005 -0.00004 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00008 0.00007 -0.00009 0.00006 0.00005 -0.00007 0.00005 -0.00007 0.00002 0.00002 0.00002 0.00002 0.00011 -0.00005 0.00010 -0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00009 0.00002 -0.00009 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00005 -0.00005 0.00005 -0.00004 0.00001 0.00000 0.00001 0.00001 -0.00004 0.00004 -0.00005 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00009 0.00010 0.00001 0.00008 0.00000 -0.00008 -0.00009 0.00016 -0.00004 -0.00007 -0.00004 -0.00010 -0.00001 -0.00002 -0.00001 -0.00005 -0.00007 -0.00003 -0.00001 0.00004 -0.00001 0.00009 0.00003 -0.00002 0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00005 0.00007 -0.00007 -0.00006 0.00013 -0.00004 -0.00007 0.00013 -0.00016 0.00003 0.00013 -0.00021 0.00007 0.00013 0.00002 -0.00008 0.00007 0.00002 -0.00012 0.00011 0.00002 -0.00009 0.00014 0.00002 -0.00017 0.00009 -0.00004 0.00007 -0.00003 -0.00008 0.00012 -0.00005 -0.00003 0.00002 0.00001 -0.00006 0.00004 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00002 -0.00004 -0.00002 0.00004 -0.00002 0.00001 0.00003 0.00062 -0.00075 -0.00043 0.00040 0.00005 -0.00035 0.00002 -0.00038 -0.00142 0.00151 -0.00139 0.00155 0.00091 -0.00163 0.00134 -0.00120 -0.00010 0.00008 0.00009 0.00027 0.00296 0.00002 0.00278 -0.00016 -0.00010 -0.00010 0.00006 0.00006 -0.00075 -0.00073 -0.00038 -0.00036 -0.00143 0.00111 -0.00178 0.00076 0.00016 -0.00007 0.00046 0.00023 -0.00005 0.00007 -0.00021 -0.00009 0.00122 -0.00031 0.00139 -0.00014 0.00036 0.00024 0.00034 0.00022 -0.00119 -0.00027 -0.00116 -0.00024 0.00006 0.00004 0.00006 0.00004 0.00010 0.00003 0.00034 0.00027 0.00001 0.00003 -0.00012 -0.00009 -0.00010 -0.00016 0.00002 -0.00004 -0.00001 -0.00004 0.00000 -0.00003 -0.00014 -0.00007 -0.00006 0.00000 -0.00024 -0.00021 -0.00020 -0.00003 -0.00014 -0.00001 0.00016 0.00020 -0.00022 0.00006 0.00014 0.00004 0.00020 0.00000 0.00010 0.00003 0.00005 0.00012 0.00007 -0.00001 -0.00017 0.00001 -0.00023 -0.00003 0.00003 -0.00004 0.00004 -0.00002 0.00002 -0.00003 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00017 -0.00019 0.00011 0.00015 -0.00028 0.00008 0.00017 -0.00029 0.00021 -0.00009 -0.00012 0.00027 -0.00012 -0.00013 0.00003 0.00015 -0.00018 -0.00002 0.00011 -0.00009 -0.00002 0.00030 -0.00028 -0.00007 0.00032 -0.00026 0.00008 -0.00012 0.00004 0.00014 -0.00019 0.00005 0.00004 -0.00005 0.00001 0.00010 -0.00008 -0.00002 -0.00002 -0.00001 0.00003 -0.00005 0.00000 0.00004 -0.00004 0.00000 0.00003 -0.00005 0.00000 0.00004 0.00021 -0.00011 -0.00010 0.00012 0.00002 -0.00012 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-0.00012 -0.00011 0.00005 0.00009 -0.00015 0.00004 0.00010 -0.00016 0.00005 -0.00006 0.00001 0.00006 -0.00005 0.00000 0.00004 0.00007 -0.00011 0.00000 -0.00002 0.00001 0.00000 0.00022 -0.00013 -0.00005 0.00015 -0.00018 0.00004 -0.00005 0.00002 0.00006 -0.00006 0.00001 0.00001 -0.00003 0.00002 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00017 -0.00013 -0.00007 0.00009 0.00003 -0.00009 0.00068 -0.00077 -0.00075 0.00082 -0.00031 0.00025 0.00015 0.00071 -0.00177 0.00153 -0.00226 0.00104 0.00135 -0.00170 0.00075 -0.00230 0.00034 0.00041 0.00028 0.00036 0.00279 -0.00051 0.00284 -0.00046 -0.00021 0.00008 -0.00026 0.00004 0.00012 0.00017 0.00004 0.00010 -0.00304 0.00003 -0.00296 0.00010 0.00005 0.00009 -0.00001 0.00003 -0.00018 -0.00013 -0.00025 -0.00020 0.00090 -0.00072 0.00097 -0.00065 -0.00004 -0.00011 -0.00010 -0.00016 -0.00046 0.00130 -0.00041 0.00135 0.00002 0.00002 -0.00028 -0.00028 -0.00014 -0.00015 -0.00018 -0.00019 -0.00001 0.00008 -0.00006 0.00003 -0.00004 0.00002 0.00002 0.00009 0.00009 0.00000 0.00009 0.00000 0.00013 0.00006 0.00014 0.00007 2.42179 2.42169 2.64181 1.88048 2.64175 1.88050 2.38412 2.38402 2.62837 2.59830 1.98078 2.59841 1.98055 2.72911 2.88581 2.69081 2.72880 2.88554 2.69075 2.69784 2.81294 2.69772 2.81293 2.65691 2.06745 2.65696 2.06743 2.65335 2.06367 2.65342 2.06372 2.66871 2.06971 2.66874 2.06970 2.06874 2.06874 1.88533 1.88555 2.05245 2.05552 2.17462 2.05267 2.05497 2.17483 2.30222 2.04432 1.93610 2.30161 2.04450 1.93647 2.08093 2.19024 2.01196 2.08108 2.18991 2.01214 2.08718 2.09111 2.10453 2.08753 2.09108 2.10417 2.14376 2.02776 2.11157 2.14353 2.02803 2.11151 2.13017 2.05810 2.09491 2.12994 2.05821 2.09503 2.08999 2.08910 2.10408 2.09002 2.08911 2.10404 2.07707 2.09580 2.11032 2.07716 2.09578 2.11025 2.06740 1.97695 2.23869 2.06805 1.97669 2.23829 -0.00810 3.11686 -0.00869 3.11570 -3.12800 0.05198 0.04916 -3.05405 0.00180 3.11467 3.10517 -0.06516 0.00235 3.11329 3.10266 -0.06958 3.09614 -0.05713 -0.00599 3.12391 -2.94152 0.22887 0.16248 -2.95031 -0.00814 3.11859 -3.11830 0.00843 3.09370 -0.06032 -0.00622 3.12295 -2.93036 0.24195 0.17152 -2.93936 -0.00862 3.11734 -3.11698 0.00897 0.01566 -3.13011 -3.11542 0.02200 2.95023 -0.20999 -0.20264 2.92032 0.01641 -3.12950 -3.11399 0.02329 2.93955 -0.22129 -0.21404 2.90831 0.01309 -3.13341 -3.11295 0.02374 0.01375 -3.13308 -3.11147 0.02488 -0.01091 3.13325 3.13495 -0.00408 -0.01148 3.13288 3.13452 -0.00431 -0.00337 3.13563 -3.14002 -0.00102 -0.00350 3.13530 -3.13981 -0.00101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000042 0.004805 0.000937 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.406924e-06 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 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 22 13 14 23 35 24 36 23 24 8 13 29 14 30 11 13 15 12 14 16 17 23 18 24 19 25 20 26 21 27 22 28 21 31 22 32 33 34 1.2816 1.2816 1.398 0.9951 1.398 0.9951 1.2616 1.2615 1.3909 1.3749 1.0481 1.375 1.048 1.4442 1.5271 1.4239 1.444 1.5269 1.4239 1.4276 1.4886 1.4276 1.4886 1.406 1.094 1.406 1.094 1.4041 1.092 1.4041 1.0921 1.4122 1.0952 1.4122 1.0952 1.0947 1.0947 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 24 8 8 13 7 7 14 11 11 13 12 12 14 9 9 17 10 10 18 1 1 7 2 2 8 9 9 19 10 10 20 11 11 21 12 12 22 15 15 21 16 16 22 17 17 19 18 18 20 3 3 5 4 4 6 3 4 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 35 36 13 29 29 14 30 30 13 15 15 14 16 16 17 23 23 18 24 24 7 9 9 8 10 10 19 25 25 20 26 26 21 27 27 22 28 28 21 31 31 22 32 32 19 33 33 20 34 34 5 11 11 6 12 12 108.0281 108.0407 117.5938 117.7673 124.6052 117.6071 117.7356 124.6182 131.9043 117.1342 110.9298 131.869 117.144 110.9516 119.2261 125.4875 115.2833 119.2368 125.4736 115.2861 119.5866 119.7996 120.5884 119.6096 119.8012 120.5703 122.8266 116.1845 120.9831 122.8121 116.2013 120.9804 122.049 117.9222 120.0284 122.0343 117.929 120.0363 119.7477 119.6969 120.5548 119.7506 119.697 120.5518 119.0086 120.0801 120.9111 119.0135 120.0793 120.9071 118.444 113.2779 128.2713 118.4854 113.2546 128.2496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 35 35 36 36 13 13 29 29 8 8 29 29 7 7 30 30 13 13 15 15 11 11 15 15 11 11 13 13 14 14 16 16 12 12 16 16 12 12 14 14 9 9 23 23 9 9 17 17 10 10 24 24 10 10 18 18 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 15 15 31 31 16 16 32 3 3 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 23 23 24 24 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 23 23 23 23 18 18 18 18 24 24 24 24 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 5 11 6 12 14 30 14 30 1 9 1 9 2 10 2 10 17 23 17 23 1 7 1 7 19 25 19 25 18 24 18 24 2 8 2 8 20 26 20 26 21 27 21 27 3 5 3 5 22 28 22 28 4 6 4 6 21 31 21 31 22 32 22 32 19 33 19 33 20 34 20 34 17 33 17 33 18 34 18 -0.5027 178.6271 -0.4548 178.4696 -179.2031 2.964 2.8083 -175.0246 0.2048 178.3698 178.0423 -3.7927 0.057 178.4759 177.7262 -3.8549 177.3767 -3.297 -0.3596 178.9667 -168.6964 13.1425 9.1467 -169.0144 -0.4545 178.6771 -178.6509 0.4808 177.2492 -3.4663 -0.3585 178.9261 -167.7231 13.861 9.9973 -168.4186 -0.4968 178.6048 -178.5894 0.5123 0.9073 -179.3348 -178.486 1.2718 168.9843 -11.9903 -11.6659 167.3595 0.9425 -179.3009 -178.413 1.3435 168.4504 -12.7534 -12.2401 166.5561 0.7485 -179.5324 -178.3425 1.3766 0.7959 -179.5039 -178.2639 1.4363 -0.6241 179.5178 179.623 -0.2351 -0.6552 179.4996 179.5933 -0.252 -0.1987 179.6583 -179.9153 -0.0584 -0.2083 179.6356 -179.9059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.18099999999976 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,9,10,11,12,13,14,23,24,7,8,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,22.1,24.1/rA:36O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;;;s9;s10;s1s7s9;s2s8s10;s9;s10;s11;s12;s15;s16;s17s19;s18s20;s3s5s11;s4s6s12;s15;s16;s17;s18;s7;s8;s19;s20;s21;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.762999 0.000000 4.956415 5.790070 0.000000 5.788752 4.957568 7.420248 0.000000 3.853250 3.564747 2.236665 5.827359 0.000000 3.562752 3.857115 5.831552 2.236658 4.180452 0.000000 2.302890 2.727456 4.651020 5.663870 2.804746 3.637254 0.000000 2.727976 2.302742 5.664578 4.649387 3.636448 2.803658 1.412733 0.000000 2.399539 4.951186 3.616011 7.372008 3.034459 5.199872 2.448717 3.753175 0.000000 4.952584 2.399440 7.372728 3.615626 5.198977 3.035045 3.753270 2.448977 6.147529 0.000000 3.477015 5.222609 2.359662 7.655519 2.433566 5.632690 3.221284 4.537328 1.404908 6.743233 0.000000 5.223346 3.477936 7.656542 2.359646 5.630919 2.433586 4.537318 3.220803 6.743344 1.404874 7.289653 0.000000 1.216184 4.062537 4.238353 6.072487 2.972393 3.863858 1.412788 2.415917 1.506881 4.821216 2.563929 5.338554 0.000000 4.063061 1.216247 6.073497 4.238199 3.863999 2.974218 2.415736 1.412711 4.820638 1.506861 5.338261 2.564163 3.637268 0.000000 3.045070 5.997959 4.745416 8.534917 4.405497 6.316882 3.408637 4.643746 1.400104 7.086733 2.425948 7.753245 2.476779 5.818987 0.000000 6.000678 3.043672 8.535378 4.745054 6.316474 4.405978 4.644217 3.409861 7.087167 1.400155 7.753330 2.425909 5.820351 2.476549 7.887256 0.000000 4.676118 6.449818 2.748590 9.017562 3.591680 7.016381 4.517230 5.880214 2.430751 8.100151 1.403058 8.685511 3.836824 6.665568 2.799146 9.057556 0.000000 6.451286 4.676690 9.018477 2.748915 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0.000000 4.452377 4.583292 8.937033 1.397992 6.856188 1.261512 4.501509 3.186074 6.513637 2.606924 7.567854 1.488607 4.990113 3.328624 7.124946 3.859198 8.906084 2.463599 8.527124 4.329068 9.339518 3.783865 7.623802 0.000000 2.195495 6.497618 5.827111 7.561910 5.220080 5.361903 3.854593 4.670997 2.144586 7.121981 3.423385 7.392566 2.492160 6.000384 1.094042 8.343733 3.884343 8.775475 2.181140 9.572656 3.436631 9.770643 4.740565 6.593742 0.000000 6.494940 2.199217 7.562760 5.825974 5.362602 5.220333 4.671296 3.853953 7.122199 2.144728 7.393134 3.423384 5.999689 2.492850 8.344338 1.094030 8.776573 3.884536 9.573812 2.181131 9.772019 3.436661 6.594641 4.740421 8.402681 0.000000 5.880337 7.015217 2.206443 10.968165 3.849547 8.771453 5.322274 6.711392 3.455881 8.956162 2.165833 9.891515 4.862227 7.436068 3.882675 9.663179 1.092039 11.279153 3.420531 11.068887 2.167647 11.820705 2.602968 9.722152 4.976094 9.160229 0.000000 7.014387 5.878706 10.971339 2.208417 8.769551 3.848015 6.710864 5.322124 8.955625 3.455831 9.891431 2.165864 7.435418 4.861658 9.662432 3.882923 11.278924 1.092067 11.068063 3.420703 11.820185 2.167788 9.722945 2.603098 9.159035 4.976305 12.017240 0.000000 3.268625 2.280209 3.797521 6.618384 1.647590 4.635071 1.048149 2.095620 2.785088 4.058704 2.966045 5.103303 2.150814 2.533715 4.147912 4.800534 4.379930 6.441055 5.245337 6.200181 5.345026 6.915887 2.494471 5.259994 4.525928 4.453430 4.906154 7.265987 0.000000 2.278850 3.268713 6.622441 3.799655 4.633956 1.650735 2.095171 1.048014 4.058038 2.784885 5.103543 2.966728 2.532885 2.150887 4.799208 4.146679 6.441006 4.379954 6.198917 5.243900 6.915250 5.344106 5.261517 2.496372 4.451310 4.524698 7.266326 4.906659 3.006196 0.000000 4.656692 8.442488 6.029845 10.056608 6.342571 7.865383 5.869623 6.938960 3.466183 9.445064 3.941757 9.841029 4.596073 8.186211 2.168425 10.577265 3.425735 11.240554 1.095241 11.871311 2.183225 12.180200 5.424295 9.092625 2.511905 10.487621 4.335804 11.658949 6.239929 6.877891 0.000000 8.438840 4.658898 10.058480 6.029820 7.866129 6.341409 6.938826 5.868595 9.444669 3.466047 9.841380 3.941559 8.184886 4.596309 10.576875 2.168453 11.241328 3.425809 11.871454 1.095239 12.180885 2.183211 9.093847 5.424100 10.486382 2.511896 11.660093 4.335938 6.879615 6.238167 12.723948 0.000000 6.070415 8.652511 4.646538 11.542387 5.825727 9.294332 6.429295 7.745335 3.973472 10.209493 3.464131 10.900836 5.479277 8.766663 3.435977 11.135366 2.170431 12.324762 2.186584 12.516709 1.094732 13.072531 4.633681 10.423151 4.353059 10.807334 2.499283 12.911964 6.387146 8.006672 2.531364 13.234731 0.000000 8.649770 6.070462 11.545175 4.647791 9.293743 5.823978 7.744892 6.428520 10.208849 3.973257 10.900907 3.463961 8.765447 5.479005 11.134519 3.436024 12.324956 2.170456 12.516100 2.186563 13.072440 1.094733 10.424235 4.633666 10.805739 4.353028 12.912530 2.499452 8.007335 6.386169 13.233822 2.531271 14.162204 0.000000 6.484075 5.295061 0.995120 10.395776 2.312672 8.473480 4.846645 6.010311 4.533266 7.614152 3.258261 8.814102 5.224074 6.157279 5.702493 7.938661 3.650020 10.049611 5.930223 9.290265 5.049664 10.275288 1.950870 9.084895 6.642312 7.212596 3.154278 10.948920 3.948582 6.886001 6.999258 9.675121 5.624259 11.318224 0.000000 5.298357 6.479059 10.397333 0.995121 8.468249 2.313569 6.008601 4.846713 7.612999 4.532572 8.812532 3.258076 6.157030 5.222032 7.937766 5.702057 10.047567 3.650108 9.288718 5.930040 10.273304 5.049776 9.083547 1.950980 7.212298 6.641711 10.946683 3.154748 6.882735 3.951708 9.673538 6.999089 11.315999 5.624661 10.644860 0.000000 0.5160997 0.1118808 0.0932622 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= 252 252 252 252 252 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 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= 14196 NPrTT= 74460 LenC2= 11400 LenP2D= 35825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.59D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 247 248 248 248 248 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1175.80143996818 -1175.48059222654 0.320847741635 -1176.14754208140 -0.666949854853 -1176.22090722057 -0.073365139170 -1176.29321798871 -0.072310768146 -1176.30602662201 -0.012808633300 -1176.30757674025 -0.001550118242 -1176.30771073470 -0.000133994444 -1176.30774609211 -0.000035357415 -1176.30774895329 -0.000002861179 -1176.30785989522 -0.000110941930 -1176.30785998138 -0.000000086162 -1176.30786013426 -0.000000152872 -1176.30786020146 -0.000000067199 -1176.30786021313 -0.000000011678 -1176.30786021353 -0.000000000391 -1176.30786021365 -0.000000000130 -1176.30786021363 0.000000000025 -1176.30786021 18 1.172154477980e+03 -6.663931308409e+03 2.359809130781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.76669861e-04 -8.68432298e-02 -1.09141693e-03 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 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 0.019582830 -0.006127485 0.071047983 -0.019592259 -0.006287158 -0.071004751 -0.020374904 -0.023901103 -0.001160517 0.020391308 -0.023876281 0.001188849 0.066909523 0.009552751 -0.015635697 -0.066878341 0.009538924 0.015789562 -0.008103172 -0.007581792 -0.000209552 0.008093486 -0.007541373 0.000248855 0.012508506 0.002220439 -0.001057036 -0.012509848 0.002262254 0.001036292 0.002736336 -0.005711181 -0.003690996 -0.002715835 -0.005728257 0.003744848 -0.004013323 0.015511662 -0.073128350 0.004007551 0.015606575 0.073042084 0.000227180 0.006880909 0.007504452 -0.000262025 0.006845667 -0.007541811 -0.008986495 -0.006867821 -0.005467091 0.008985081 -0.006828231 0.005476945 -0.003990232 0.010288127 0.005417243 0.003978054 0.010262210 -0.005455596 -0.010532236 -0.002860057 -0.004627133 0.010536401 -0.002813759 0.004628005 -0.046414851 -0.003521870 0.010298851 0.046407293 -0.003496016 -0.010396371 0.001000219 -0.000190900 0.000717988 -0.000996785 -0.000208027 -0.000708405 0.000816989 0.000050026 0.000419579 -0.000813598 0.000042197 -0.000417086 0.004263592 0.003176687 0.009776505 -0.004250551 0.003118263 -0.009801058 -0.001510947 0.002134263 0.000820481 0.001505137 0.002133081 -0.000831553 -0.002922041 0.000125519 -0.000879449 0.002922711 0.000132138 0.000876898 -0.000030832 0.006828818 0.001202271 0.000026077 0.006830802 -0.001225240 0.073128350 0.019352316 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1176.34529434935 -1176.34532009994 -0.000025750593 -1176.34531873931 0.000001360629 -1176.34532037844 -0.000001639126 -1176.34532038081 -0.000000002368 -1176.34532039932 -0.000000018508 -1176.34532040000 -0.000000000680 -1176.34532040004 -0.000000000046 -1176.34532040004 0.000000000000 -1176.34532040 9 1.170997943164e+03 -6.573924609346e+03 2.315549140698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.353962 -0.353425 0.119490 0.120114 0.139152 0.139628 0.152268 0.151595 -0.318443 -0.318744 -0.306952 -0.307058 -0.223924 -0.223928 -0.226943 -0.226920 0.155875 0.155097 0.296523 0.296177 0.284253 0.283984 0.447119 0.446733 0.240329 0.240302 0.240518 0.240505 0.395083 0.394960 0.00000 -2.63136859e-03 -7.01230333e-02 1.11067328e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0067 -0.1782 0.0003 0.1784 -87.4367 -139.9461 -125.1375 0.1993 8.7876 -0.0663 30.0701 -22.4393 -7.6308 0.1993 8.7876 -0.0663 -0.0797 -65.6057 0.1992 -0.0231 13.3294 0.1843 0.2120 -36.5871 -0.1861 -23.8005 -9489.7207 -257.1190 -1895.3821 -3.9550 -664.6576 -9.8680 -4.4581 -114.5920 -3.7998 -2117.6987 -1979.9004 -427.5946 -0.1017 -135.4980 -1.3582 0 -1176.3453204 7.869E-9 7.316E-5 22.3563804,-16.6830866,-5.6732938,0.1481943,6.5333596,-0.0493271 C01 [X(C16H12N2O6)] -0.0026314 -0.070123 0.0001111 @ 0.000001975 -0.000187079 -0.000090959 0.000015351 0.000134692 0.000102241 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-0.000027896 0.000013683 -0.000013771 0.000008733 -0.000002195 -0.000009320 0.000004324 0.000002824 -0.000008488 -0.000003329 -0.000001388 -0.000001336 -0.000000945 0.000000972 0.000004516 0.000001415 0.000004911 0.000012030 0.000013040 -0.000006991 0.000004273 -0.000007305 316.18099999999976 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,9,10,11,12,13,14,23,24,7,8,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,22.1,24.1/rA:36O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;;;s9;s10;s1s7s9;s2s8s10;s9;s10;s11;s12;s15;s16;s17s19;s18s20;s3s5s11;s4s6s12;s15;s16;s17;s18;s7;s8;s19;s20;s21;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000291803 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H12N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.18099999999976 0 1 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,9,10,11,12,13,14,23,24,7,8,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,22.1,24.1/rA:36O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;;;s9;s10;s1s7s9;s2s8s10;s9;s10;s11;s12;s15;s16;s17s19;s18s20;s3s5s11;s4s6s12;s15;s16;s17;s18;s7;s8;s19;s20;s21;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19032.inp" -scrdir="/scratch/" chk=000291803-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 000291803 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 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 15.9949146 15.9949146 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 0 0 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 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| 0.000422 0.000087 0.120478 0.028853 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.120623e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1911.0321928378 264 624 264 85 85 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 0 316.18099999999976 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,9,10,11,12,13,14,23,24,7,8,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,22.1,24.1/rA:36O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;;;s9;s10;s1s7s9;s2s8s10;s9;s10;s11;s12;s15;s16;s17s19;s18s20;s3s5s11;s4s6s12;s15;s16;s17;s18;s7;s8;s19;s20;s21;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.765487 0.000000 5.912868 5.509960 0.000000 5.511687 5.906872 10.235934 0.000000 4.527489 3.256096 2.286094 8.199688 0.000000 3.257789 4.527643 8.205883 2.286488 6.249431 0.000000 2.296331 2.655412 4.558034 5.835812 2.603763 3.730287 0.000000 2.654636 2.296608 5.838436 4.557126 3.729049 2.605609 1.390904 0.000000 2.433057 5.013737 3.779970 7.709136 3.122081 5.453422 2.521763 3.782389 0.000000 5.012282 2.432905 7.711152 3.778695 5.452335 3.122335 3.782301 2.521476 6.275875 0.000000 3.811099 5.215796 2.411506 8.819604 2.476683 6.613342 3.203563 4.588839 1.444188 6.927936 0.000000 5.215118 3.809485 8.822164 2.411144 6.611417 2.476393 4.588414 3.203479 6.927657 1.444017 7.783236 0.000000 1.281625 4.029376 4.683356 6.204698 3.265002 3.949767 1.374946 2.365746 1.527069 4.886952 2.713579 5.432583 0.000000 4.028678 1.281565 6.205966 4.680382 3.948498 3.265887 2.365972 1.375016 4.887440 1.526932 5.433048 2.712924 3.611208 0.000000 2.688514 6.307501 4.840634 8.195586 4.520738 5.945574 3.707113 4.784937 1.423907 7.299525 2.447228 7.761671 2.431655 6.022456 0.000000 6.304786 2.690208 8.197078 4.839868 5.945409 4.520465 4.784804 3.706290 7.299310 1.423862 7.761897 2.447174 6.021475 2.431821 8.423436 0.000000 4.888108 6.607241 2.663737 10.123120 3.665447 7.894073 4.611287 5.989740 2.477341 8.352058 1.427646 9.186533 3.958029 6.858236 2.790747 9.176656 0.000000 6.605822 4.887032 10.126009 2.664520 7.892590 3.664124 5.989298 4.610964 8.351595 2.477263 9.186555 1.427570 6.857476 3.957577 9.176073 2.790971 10.595924 0.000000 4.084340 7.484912 4.971169 9.579912 5.259351 7.341455 4.970107 6.134398 2.484917 8.649826 2.846651 9.157683 3.776390 7.322230 1.405974 9.726239 2.426726 10.574607 0.000000 7.481768 4.085671 9.581930 4.971097 7.341481 5.258274 6.134144 4.969172 8.649393 2.484735 9.157893 2.846456 7.321012 3.776419 9.725824 1.406007 10.575130 2.426838 11.053344 0.000000 5.015326 7.619386 4.060120 10.474204 4.916240 8.221904 5.344121 6.652719 2.878781 9.123247 2.477313 9.806108 4.386072 7.689741 2.437513 10.069605 1.404100 11.230065 1.412211 11.445502 0.000000 7.616809 5.015343 10.476802 4.060797 8.221199 4.914738 6.652294 5.343372 9.122677 2.878563 9.806178 2.477103 7.688602 4.385795 10.068916 2.437597 11.230271 1.404136 11.445057 1.412234 11.983461 0.000000 4.586143 4.451717 1.398039 8.934516 1.261579 6.859367 3.186083 4.502539 2.607240 6.514406 1.488611 7.568472 3.329818 4.990636 3.859373 7.125740 2.463628 8.906945 4.329258 8.528156 3.783974 9.340509 0.000000 4.452377 4.583293 8.937032 1.397993 6.856189 1.261511 4.501509 3.186074 6.513636 2.606924 7.567854 1.488607 4.990113 3.328625 7.124946 3.859198 8.906084 2.463600 8.527124 4.329069 9.339519 3.783865 7.623802 0.000000 2.195496 6.497618 5.827110 7.561910 5.220080 5.361904 3.854594 4.670997 2.144586 7.121981 3.423384 7.392566 2.492161 6.000384 1.094042 8.343733 3.884343 8.775475 2.181140 9.572657 3.436631 9.770643 4.740565 6.593742 0.000000 6.494939 2.199216 7.562759 5.825975 5.362602 5.220333 4.671295 3.853953 7.122198 2.144728 7.393134 3.423384 5.999689 2.492849 8.344337 1.094030 8.776573 3.884536 9.573812 2.181131 9.772019 3.436661 6.594641 4.740422 8.402681 0.000000 5.880338 7.015217 2.206443 10.968166 3.849547 8.771454 5.322275 6.711392 3.455882 8.956163 2.165834 9.891515 4.862227 7.436068 3.882675 9.663179 1.092039 11.279153 3.420532 11.068887 2.167647 11.820705 2.602969 9.722152 4.976094 9.160229 0.000000 7.014386 5.878706 10.971338 2.208417 8.769551 3.848015 6.710864 5.322124 8.955624 3.455831 9.891431 2.165864 7.435418 4.861658 9.662432 3.882923 11.278924 1.092067 11.068063 3.420703 11.820186 2.167788 9.722945 2.603098 9.159036 4.976305 12.017240 0.000000 3.268624 2.280209 3.797521 6.618385 1.647590 4.635071 1.048148 2.095620 2.785087 4.058704 2.966045 5.103303 2.150813 2.533716 4.147912 4.800534 4.379930 6.441055 5.245336 6.200181 5.345027 6.915887 2.494470 5.259994 4.525927 4.453430 4.906154 7.265987 0.000000 2.278849 3.268713 6.622441 3.799656 4.633956 1.650735 2.095171 1.048014 4.058038 2.784885 5.103543 2.966728 2.532885 2.150888 4.799209 4.146679 6.441006 4.379954 6.198917 5.243900 6.915251 5.344105 5.261517 2.496372 4.451310 4.524698 7.266327 4.906659 3.006196 0.000000 4.656692 8.442489 6.029845 10.056608 6.342571 7.865384 5.869624 6.938959 3.466184 9.445065 3.941757 9.841029 4.596073 8.186212 2.168425 10.577265 3.425735 11.240555 1.095241 11.871311 2.183225 12.180200 5.424295 9.092625 2.511905 10.487621 4.335804 11.658949 6.239929 6.877891 0.000000 8.438839 4.658898 10.058480 6.029819 7.866129 6.341409 6.938825 5.868595 9.444668 3.466046 9.841379 3.941559 8.184886 4.596308 10.576875 2.168452 11.241328 3.425809 11.871453 1.095238 12.180885 2.183211 9.093846 5.424100 10.486382 2.511896 11.660093 4.335937 6.879615 6.238166 12.723948 0.000000 6.070415 8.652511 4.646538 11.542387 5.825727 9.294332 6.429295 7.745335 3.973472 10.209493 3.464131 10.900836 5.479277 8.766663 3.435977 11.135366 2.170430 12.324761 2.186584 12.516708 1.094731 13.072530 4.633681 10.423150 4.353058 10.807333 2.499283 12.911964 6.387145 8.006671 2.531364 13.234730 0.000000 8.649770 6.070463 11.545175 4.647792 9.293743 5.823978 7.744892 6.428521 10.208849 3.973257 10.900908 3.463961 8.765447 5.479005 11.134520 3.436025 12.324957 2.170456 12.516100 2.186563 13.072441 1.094734 10.424235 4.633667 10.805740 4.353029 12.912530 2.499452 8.007336 6.386169 13.233823 2.531270 14.162204 0.000000 6.484075 5.295061 0.995121 10.395777 2.312671 8.473480 4.846645 6.010311 4.533266 7.614152 3.258262 8.814102 5.224074 6.157279 5.702493 7.938661 3.650020 10.049611 5.930224 9.290264 5.049664 10.275288 1.950871 9.084895 6.642312 7.212596 3.154278 10.948920 3.948582 6.886001 6.999259 9.675121 5.624259 11.318225 0.000000 5.298357 6.479059 10.397333 0.995121 8.468250 2.313568 6.008601 4.846713 7.612999 4.532573 8.812532 3.258077 6.157030 5.222033 7.937767 5.702057 10.047567 3.650108 9.288718 5.930041 10.273305 5.049776 9.083547 1.950980 7.212298 6.641712 10.946683 3.154748 6.882735 3.951708 9.673538 6.999089 11.315999 5.624662 10.644861 0.000000 C16H12N2O6 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 0 316.18099999999976 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,9,10,11,12,13,14,23,24,7,8,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,22.1,24.1/rA:36O1O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;;;s9;s10;s1s7s9;s2s8s10;s9;s10;s11;s12;s15;s16;s17s19;s18s20;s3s5s11;s4s6s12;s15;s16;s17;s18;s7;s8;s19;s20;s21;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5160997 0.1118808 0.0932622 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= 14196 NPrTT= 74460 LenC2= 11400 LenP2D= 35825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.59D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 247 247 248 248 248 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1175.82105770799 -1174.53870106976 1.282356638221 -1175.36706761756 -0.828366547794 -1176.18010114059 -0.813033523028 -1176.25827456478 -0.078173424193 -1176.32454075665 -0.066266191871 -1176.34271086197 -0.018170105321 -1176.34506641696 -0.002355554988 -1176.34515675493 -0.000090337965 -1176.34518729328 -0.000030538360 -1176.34527349056 -0.000086197271 -1176.34526965840 0.000003832161 -1176.34527423945 -0.000004581051 -1176.34527430843 -0.000000068988 -1176.34527437601 -0.000000067578 -1176.34527438533 -0.000000009313 -1176.34527438785 -0.000000002527 -1176.34527438791 -0.000000000060 -1176.34527438792 -0.000000000008 -1176.34527438794 -0.000000000024 -1176.34527439 20 1.170998205031e+03 -6.573925009616e+03 2.315549337360e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353680. IVT= 231310 IEndB= 231310 NGot= 939524096 MDV= 327475097 LenX= 327475097 LenY= 327404960 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= 34980 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621133348. 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= 34980 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= 1.52D-14 1.00D-09 XBig12= 1.12D+03 1.97D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 3.71D+02 4.22D+00. 108 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 1.24D+00 1.16D-01. 108 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 1.31D-03 3.30D-03. 97 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 4.12D-07 4.33D-05. 26 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 5.77D-11 5.34D-07. 2 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 4.30D-15 4.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 557 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.491 -39.045 247.232 0.014 0.010 86.693 696.738 -103.253 587.287 -0.215 0.542 135.817 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3245S 2018-04-10T19:10:14.000+02:00 -18.82642 -18.82640 -18.78665 -18.78659 -18.72926 -18.72919 -14.05408 -14.05400 -10.05987 -10.05979 -10.00505 -10.00503 -9.95410 -9.95402 -9.95048 -9.95041 -9.92926 -9.92924 -9.92890 -9.92887 -9.92755 -9.92752 -9.91854 -9.91848 -1.03849 -1.03839 -0.97878 -0.95389 -0.95297 -0.93898 -0.89043 -0.80409 -0.80336 -0.76829 -0.72036 -0.71885 -0.70804 -0.70137 -0.63004 -0.62339 -0.59730 -0.57575 -0.56377 -0.56350 -0.55923 -0.53740 -0.50078 -0.49808 -0.48641 -0.47037 -0.45821 -0.43725 -0.43067 -0.43051 -0.42185 -0.42092 -0.41840 -0.41387 -0.40957 -0.40203 -0.39441 -0.38989 -0.36653 -0.36213 -0.36042 -0.35153 -0.34761 -0.34378 -0.33808 -0.33412 -0.32730 -0.31904 -0.31669 -0.29404 -0.29351 -0.27675 -0.26274 -0.25469 -0.25259 -0.25108 -0.24289 -0.23922 -0.21406 -0.20209 -0.18510 -0.11524 -0.10922 -0.07669 -0.06559 -0.01857 -0.01706 -0.00046 0.01748 0.02858 0.02920 0.08404 0.09310 0.09646 0.10177 0.10427 0.11460 0.12059 0.12576 0.12626 0.13397 0.13455 0.14520 0.16520 0.16699 0.16956 0.17554 0.17952 0.18967 0.20071 0.20191 0.20769 0.21589 0.22420 0.23630 0.23949 0.24195 0.24371 0.25462 0.25516 0.26705 0.26731 0.27626 0.28067 0.28266 0.28585 0.28638 0.29729 0.29755 0.31119 0.32936 0.34183 0.34586 0.34860 0.35109 0.35176 0.35602 0.35892 0.36550 0.36934 0.37070 0.37517 0.37897 0.39104 0.39316 0.39448 0.39993 0.40381 0.40508 0.40795 0.42198 0.42450 0.42987 0.43611 0.44505 0.44687 0.45469 0.46458 0.47518 0.48079 0.50029 0.50276 0.51575 0.51609 0.54356 0.55082 0.56837 0.56959 0.57986 0.58714 0.59592 0.60699 0.61033 0.61273 0.62645 0.63414 0.64635 0.64974 0.66639 0.66696 0.68465 0.69547 0.71698 0.72443 0.73326 0.74173 0.74335 0.75925 0.76479 0.79418 0.80782 0.81205 0.84061 0.84110 0.84734 0.89182 0.89533 0.89735 0.92673 0.93438 0.93590 0.95432 0.97250 0.98126 0.98293 1.00063 1.00923 1.03128 1.04094 1.04253 1.04755 1.05918 1.09160 1.10937 1.11440 1.13106 1.15729 1.15824 1.16666 1.19988 1.26428 1.27481 1.28245 1.31713 1.32479 1.35910 1.38418 1.46710 1.48461 1.52528 1.63758 1.64002 1.70715 1.75044 1.75824 1.77099 22.24543 22.25413 22.46754 22.46798 22.53642 22.53666 22.55641 22.55821 22.58569 22.59492 22.65796 22.66314 22.67767 22.67996 22.75728 22.75864 31.46249 31.55616 41.44787 41.44902 41.53274 41.54591 41.57356 41.57814 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 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 -0.312515 -0.311990 -0.435357 -0.435062 -0.292505 -0.291969 -0.353935 -0.353404 0.119559 0.120178 0.138875 0.139347 0.152178 0.151513 -0.318271 -0.318575 -0.306877 -0.306977 -0.223967 -0.223970 -0.226936 -0.226916 0.156013 0.155241 0.296458 0.296113 0.284254 0.283982 0.447102 0.446712 0.240338 0.240310 0.240521 0.240510 0.395074 0.394950 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 23 24 O O O O O O N N C C C C C C C C C C C C C C C C -0.312515 -0.311990 -0.040283 -0.040112 -0.292505 -0.291969 0.093167 0.093308 0.119559 0.120178 0.138875 0.139347 0.152178 0.151513 -0.021813 -0.022461 -0.022623 -0.022995 0.016371 0.016340 0.013584 0.013594 0.156013 0.155241 0.00000 2.71468129e-03 -1.65589112e-04 7.00893215e-02 3.99491189e+02 -3.90445630e+01 2.47231961e+02 1.40789706e-02 1.03265154e-02 8.66926978e+01 -4.0048 -2.6429 0.0003 0.0007 0.0008 2.9970 12.2244 22.2982 27.4035 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 12.1800 22.1433 27.4016 50.1098 58.4420 64.5687 107.4546 108.1862 115.1216 125.2840 183.1713 199.6759 214.3922 260.7558 265.5899 293.1823 325.4596 340.5619 347.4624 386.2519 396.2251 413.5798 424.6363 429.8281 461.5106 481.7371 490.9739 544.0274 556.9432 599.9809 600.0052 617.9811 620.0963 643.3674 646.8247 661.9401 671.4613 699.2931 700.9341 751.0687 769.2994 774.7392 775.0869 796.5382 796.9031 808.2266 919.4510 919.8559 925.2769 954.7768 980.8141 997.1033 997.4928 1012.7225 1015.8236 1020.0497 1020.7348 1047.0719 1049.6354 1086.2712 1087.3983 1110.6655 1133.4534 1154.7636 1157.1132 1180.7621 1181.0078 1190.9364 1230.9364 1270.6619 1273.3580 1276.2565 1327.0077 1328.7994 1372.8125 1375.2923 1415.2916 1418.1040 1442.3300 1470.7611 1471.5509 1506.6801 1510.4420 1547.8542 1567.6003 1581.8250 1606.4119 1607.4982 1620.8117 1634.2241 3088.1374 3095.1807 3139.4124 3139.4223 3157.1835 3157.2268 3169.1891 3169.3293 3189.2636 3189.4662 3527.8334 3527.9389 6.5363 9.7974 6.9638 7.1259 9.6944 11.7248 5.1333 4.6495 11.2526 7.5923 5.9442 7.2291 5.5000 7.6347 6.3997 6.7538 6.6901 8.4617 8.7534 9.4292 8.2989 5.9841 3.5215 4.0367 4.4871 4.7763 6.2384 6.0889 5.7556 1.2797 1.2840 5.1304 5.2176 6.2170 5.7426 4.3083 4.4386 3.4136 3.4518 5.6919 5.8219 3.9009 4.0830 1.5701 1.5646 6.9259 1.4047 1.3991 6.4924 1.0823 1.1103 1.3790 1.3779 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