Gaussian 09 GINC-KIMIK2065 CBGUSER 000220323 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.1806999999999 0 1 AuxInfo=1/0/N:16,17,14,15,11,12,9,10,13,18,8,6,7,3,4,5,19,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:31OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s3;s4;s6;s7;s5;s9;s10;s11s14;s12s15;s13;s1s2s18;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24445.inp" -scrdir="/scratch/" chk=000220323.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220323 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 16 16 12 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 4 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 31 19 5 6 9 5 7 10 13 8 11 8 12 20 14 21 15 22 16 23 17 24 18 25 16 26 17 27 28 29 19 30 1.3788 0.9948 1.2114 1.411 1.4323 1.4458 1.41 1.4333 1.446 1.4772 1.4019 1.4456 1.4013 1.446 1.0903 1.3627 1.0902 1.3624 1.0903 1.3621 1.0894 1.3618 1.0894 1.339 1.1 1.4377 1.0895 1.438 1.0895 1.0891 1.0891 1.4697 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 5 5 6 5 5 7 3 3 4 3 3 8 4 4 8 6 6 7 3 3 14 4 4 15 6 6 16 7 7 17 5 5 18 9 9 16 10 10 17 11 11 14 12 12 15 13 13 19 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 31 6 9 9 7 10 10 4 13 13 8 11 11 8 12 12 7 20 20 14 21 21 15 22 22 16 23 23 17 24 24 18 25 25 16 26 26 17 27 27 14 28 28 15 29 29 19 30 30 2 18 18 112.3561 119.3037 122.3491 118.3466 119.2294 122.4974 118.2722 120.871 118.9708 120.1487 119.803 118.9936 121.2034 119.8726 118.9995 121.1279 120.9203 119.5266 119.5531 120.9319 118.4267 120.6411 120.9917 118.3048 120.7035 120.7819 117.9323 121.2859 120.8035 117.91 121.2865 123.1757 114.9629 121.8605 120.6209 121.1959 118.1831 120.6228 121.2027 118.1745 120.3247 121.4166 118.2587 120.3094 121.4319 118.2587 121.1221 123.2241 115.6534 119.3717 110.0491 130.5792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 6 6 9 9 5 5 9 9 5 5 6 6 7 7 10 10 5 5 10 10 5 5 7 7 3 3 4 4 3 3 11 11 3 3 8 8 4 4 12 12 4 4 8 8 3 3 21 21 4 4 22 22 6 6 23 23 7 7 24 24 5 5 25 25 9 9 26 26 10 10 27 27 13 13 30 30 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 5 5 5 5 6 6 6 6 9 9 9 9 5 5 5 5 7 7 7 7 10 10 10 10 13 13 13 13 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 2 18 4 13 4 13 8 11 8 11 14 21 14 21 3 13 3 13 8 12 8 12 15 22 15 22 18 25 18 25 7 20 7 20 16 23 16 23 6 20 6 20 17 24 17 24 16 26 16 26 17 27 17 27 14 28 14 28 15 29 15 29 19 30 19 30 11 28 11 28 12 29 12 29 1 2 1 2 -0.1191 179.8415 -0.0806 -178.9604 -179.8019 1.3183 0.0479 -179.9493 179.7804 -0.2168 179.9522 0.1553 0.2283 -179.5686 0.0474 178.9141 -179.5715 -0.7048 0.0189 -179.9763 179.6539 -0.3413 179.916 -0.1212 0.2937 -179.7435 -103.5397 76.1251 77.5721 -102.7631 0.0179 -179.9968 -179.985 0.0003 0.0772 -179.9358 -179.92 0.0671 -0.0514 179.9633 179.9437 -0.0415 0.1779 -179.8458 -179.8174 0.159 -0.0942 179.9706 179.6982 -0.237 -0.072 179.9548 179.9661 -0.007 0.0608 -179.9803 -179.9258 0.0331 0.0479 -179.994 -179.9277 0.0304 179.4927 -0.2651 -0.1495 -179.9073 -0.0534 179.9864 179.8837 -0.0765 -0.1033 179.9374 179.8707 -0.0887 178.4143 -1.6308 -1.8104 178.1445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8601 LenP2D= 28529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.94D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00637 0.01140 0.01629 0.01641 0.01660 0.01697 0.01711 0.01732 0.01876 0.01882 0.01904 0.01933 0.01960 0.01972 0.02026 0.02046 0.02054 0.02064 0.02081 0.02086 0.02109 0.02182 0.02190 0.02319 0.02330 0.02578 0.03398 0.05877 0.12743 0.15391 0.15943 0.15995 0.15998 0.15999 0.15999 0.16008 0.16010 0.16069 0.16198 0.16296 0.21305 0.21976 0.21998 0.22198 0.22378 0.22611 0.23030 0.24065 0.24482 0.24713 0.25000 0.25683 0.26211 0.31668 0.33828 0.33874 0.34250 0.34714 0.34808 0.34862 0.34870 0.34879 0.34883 0.34906 0.34919 0.35001 0.35253 0.36633 0.36827 0.37104 0.38451 0.38753 0.39204 0.40049 0.40684 0.43605 0.44923 0.45383 0.48277 0.48624 0.50150 0.50282 0.51610 0.51705 0.53561 0.58283 0.90191 RFO step: Lambda=-1.30492994D-07. 1 2 0.00065360 0.00000022 0.00000052 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.66321 1.88067 2.37838 2.72675 2.75561 2.72610 2.72565 2.76066 2.72563 2.77970 2.67138 2.72305 2.67168 2.72374 2.07391 2.63283 2.06675 2.63224 2.06370 2.62598 2.07197 2.62549 2.07200 2.59105 2.07811 2.71259 2.07022 2.71249 2.07022 2.06950 2.06954 2.78479 2.06542 1.89648 2.09174 2.14355 2.04732 2.08373 2.15433 2.04394 2.08914 2.05639 2.13754 2.08520 2.09050 2.10735 2.09105 2.08997 2.10203 2.12410 2.08002 2.07904 2.11990 2.09233 2.07083 2.12191 2.08288 2.07781 2.11181 2.06630 2.10507 2.11292 2.06551 2.10467 2.23483 2.04173 2.00602 2.10879 2.08948 2.08488 2.10930 2.08864 2.08516 2.08754 2.10534 2.09026 2.08608 2.10538 2.09144 2.09335 2.15218 2.03590 2.12176 1.93460 2.22682 -0.00566 3.13279 -0.03394 3.12338 -3.13796 0.01937 -0.01027 -3.13432 3.09578 -0.02826 3.14013 0.01596 0.03521 -3.08896 0.05635 -3.10174 -3.03150 0.09360 -0.03531 3.12364 3.05590 -0.06834 -3.13883 0.03997 0.05537 -3.04902 -2.46776 0.63444 0.69004 -2.49095 0.03221 -3.11717 -3.12710 0.00671 0.00509 -3.13946 -3.11873 0.01991 -0.00943 3.13994 3.11468 -0.01913 0.03018 -3.12546 -3.09394 0.03360 -0.01868 3.13242 3.10570 -0.02639 -0.00297 -3.13052 3.10151 -0.02603 0.01253 -3.13913 -3.12604 0.00548 0.02381 3.13952 -3.10342 0.01229 3.12004 0.04432 0.01716 -3.05856 -0.00602 -3.13763 3.12609 -0.00551 -0.03814 3.12912 3.08943 -0.02649 -3.10439 0.03382 -0.02438 3.11382 0.00009 -0.00001 -0.00014 -0.00002 0.00003 -0.00002 0.00003 0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00008 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 -0.00007 0.00008 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 0.00002 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 0.00001 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 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00001 -0.00015 -0.00006 0.00005 -0.00002 -0.00006 0.00001 -0.00003 -0.00004 0.00000 -0.00002 0.00002 0.00006 0.00000 0.00008 -0.00001 -0.00005 0.00004 -0.00002 0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00008 -0.00001 0.00006 -0.00001 0.00000 -0.00001 -0.00006 0.00001 0.00004 0.00004 -0.00008 0.00005 0.00003 -0.00002 0.00000 -0.00004 -0.00003 0.00007 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00005 -0.00001 -0.00002 -0.00005 0.00008 0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00004 0.00000 -0.00004 0.00004 0.00014 -0.00028 0.00014 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00009 -0.00007 -0.00002 0.00002 -0.00002 0.00001 -0.00013 0.00015 0.00010 0.00008 -0.00012 -0.00014 -0.00008 -0.00021 0.00012 -0.00001 0.00016 0.00003 -0.00005 -0.00019 -0.00001 0.00001 -0.00029 -0.00028 -0.00010 -0.00018 0.00017 0.00009 0.00020 0.00008 -0.00008 -0.00020 0.00078 0.00089 0.00076 0.00087 -0.00002 0.00003 0.00011 0.00016 0.00004 0.00006 -0.00009 -0.00007 0.00011 0.00006 0.00020 0.00014 -0.00002 -0.00001 -0.00010 -0.00009 0.00007 -0.00001 0.00021 0.00013 0.00001 -0.00002 0.00013 0.00009 -0.00002 0.00005 -0.00004 0.00003 -0.00006 0.00011 -0.00007 0.00009 0.00012 0.00008 0.00001 -0.00002 -0.00004 -0.00010 0.00004 -0.00002 0.00006 -0.00010 0.00010 -0.00007 0.00005 0.00034 0.00008 0.00037 0.00030 0.00005 -0.00023 -0.00007 0.00011 -0.00004 -0.00001 0.00005 -0.00001 -0.00004 -0.00004 -0.00002 0.00001 -0.00004 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00008 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00012 -0.00006 -0.00007 -0.00003 0.00006 -0.00002 -0.00004 0.00003 0.00001 0.00005 -0.00006 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00005 0.00001 -0.00001 0.00004 -0.00003 -0.00004 -0.00004 0.00008 -0.00002 0.00005 -0.00003 -0.00002 0.00007 -0.00005 -0.00015 0.00019 -0.00005 0.00003 -0.00004 0.00001 0.00003 0.00001 -0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00014 0.00024 -0.00010 0.00003 -0.00015 0.00011 -0.00014 0.00009 -0.00028 -0.00047 -0.00053 -0.00073 -0.00011 0.00001 0.00014 0.00025 0.00007 -0.00001 -0.00018 -0.00026 0.00051 0.00071 0.00040 0.00061 -0.00036 -0.00019 -0.00026 -0.00009 0.00015 0.00021 0.00005 0.00011 0.00035 0.00016 0.00015 -0.00004 0.00026 0.00017 0.00014 0.00005 -0.00016 -0.00012 -0.00004 0.00000 -0.00003 0.00007 -0.00020 -0.00011 0.00006 0.00003 0.00023 0.00020 0.00001 -0.00008 0.00009 -0.00001 0.00001 -0.00002 -0.00004 -0.00008 -0.00001 0.00003 -0.00005 -0.00002 0.00001 -0.00007 0.00004 -0.00003 -0.00008 -0.00010 0.00009 0.00008 0.00009 0.00005 0.00018 0.00015 -0.00004 0.00003 -0.00001 0.00006 -0.00059 -0.00034 -0.00056 -0.00031 0.00015 -0.00001 -0.00018 -0.00009 0.00005 -0.00003 -0.00004 0.00001 -0.00001 -0.00005 -0.00001 0.00005 0.00000 0.00005 0.00000 -0.00002 0.00002 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00007 -0.00001 0.00008 -0.00001 0.00006 -0.00001 0.00000 -0.00001 0.00006 -0.00005 -0.00003 0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00009 0.00009 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00005 -0.00002 -0.00004 0.00006 -0.00003 0.00002 0.00001 -0.00003 0.00003 -0.00001 0.00000 -0.00009 0.00009 0.00003 -0.00003 0.00000 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00004 0.00017 -0.00013 0.00005 -0.00017 0.00012 -0.00027 0.00024 -0.00018 -0.00039 -0.00065 -0.00087 -0.00019 -0.00020 0.00026 0.00025 0.00023 0.00002 -0.00023 -0.00044 0.00050 0.00072 0.00011 0.00033 -0.00045 -0.00037 -0.00009 0.00000 0.00035 0.00029 -0.00003 -0.00009 0.00112 0.00105 0.00090 0.00083 0.00024 0.00019 0.00025 0.00020 -0.00012 -0.00006 -0.00013 -0.00007 0.00008 0.00013 -0.00001 0.00004 0.00004 0.00002 0.00013 0.00011 0.00009 -0.00009 0.00030 0.00012 0.00002 -0.00004 0.00008 0.00002 -0.00003 0.00007 -0.00009 0.00001 -0.00005 0.00004 -0.00003 0.00006 0.00003 -0.00002 0.00011 0.00005 0.00005 -0.00005 0.00022 0.00012 0.00002 -0.00007 0.00009 -0.00001 -0.00054 0.00000 -0.00048 0.00006 2.66336 1.88066 2.37820 2.72666 2.75565 2.72607 2.72561 2.76067 2.72563 2.77965 2.67137 2.72309 2.67169 2.72378 2.07390 2.63281 2.06677 2.63221 2.06371 2.62595 2.07196 2.62547 2.07199 2.59112 2.07810 2.71267 2.07020 2.71255 2.07022 2.06950 2.06953 2.78485 2.06537 1.89646 2.09175 2.14352 2.04734 2.08372 2.15435 2.04395 2.08915 2.05630 2.13763 2.08517 2.09051 2.10737 2.09105 2.08999 2.10202 2.12409 2.08002 2.07904 2.11986 2.09232 2.07087 2.12189 2.08285 2.07786 2.11178 2.06633 2.10508 2.11290 2.06554 2.10466 2.23483 2.04164 2.00611 2.10882 2.08945 2.08488 2.10932 2.08865 2.08513 2.08754 2.10534 2.09026 2.08607 2.10539 2.09143 2.09331 2.15235 2.03577 2.12181 1.93444 2.22694 -0.00593 3.13303 -0.03412 3.12299 -3.13861 0.01850 -0.01046 -3.13452 3.09604 -0.02802 3.14036 0.01597 0.03498 -3.08940 0.05685 -3.10102 -3.03139 0.09393 -0.03577 3.12328 3.05581 -0.06833 -3.13848 0.04026 0.05533 -3.04911 -2.46663 0.63549 0.69094 -2.49012 0.03245 -3.11697 -3.12685 0.00691 0.00496 -3.13952 -3.11887 0.01983 -0.00934 3.14007 3.11468 -0.01909 0.03022 -3.12544 -3.09381 0.03371 -0.01859 3.13233 3.10600 -0.02627 -0.00295 -3.13056 3.10160 -0.02602 0.01251 -3.13906 -3.12613 0.00549 0.02375 3.13956 -3.10345 0.01235 3.12007 0.04430 0.01727 -3.05851 -0.00597 -3.13768 3.12632 -0.00539 -0.03812 3.12905 3.08952 -0.02649 -3.10493 0.03382 -0.02487 3.11389 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000021 0.002841 0.000654 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.751130e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 4 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 31 19 5 6 9 5 7 10 13 8 11 8 12 20 14 21 15 22 16 23 17 24 18 25 16 26 17 27 28 29 19 30 1.4093 0.9952 1.2586 1.4429 1.4582 1.4426 1.4423 1.4609 1.4423 1.471 1.4136 1.441 1.4138 1.4413 1.0975 1.3932 1.0937 1.3929 1.0921 1.3896 1.0964 1.3893 1.0965 1.3711 1.0997 1.4354 1.0955 1.4354 1.0955 1.0951 1.0952 1.4736 1.093 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 19 5 5 6 5 5 7 3 3 4 3 3 8 4 4 8 6 6 7 3 3 14 4 4 15 6 6 16 7 7 17 5 5 18 9 9 16 10 10 17 11 11 14 12 12 15 13 13 19 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 31 6 9 9 7 10 10 4 13 13 8 11 11 8 12 12 7 20 20 14 21 21 15 22 22 16 23 23 17 24 24 18 25 25 16 26 26 17 27 27 14 28 28 15 29 29 19 30 30 2 18 18 108.6606 119.8479 122.8162 117.3027 119.389 123.4342 117.1092 119.6987 117.8226 122.4723 119.4731 119.7767 120.7424 119.8085 119.7466 120.4373 121.7018 119.1765 119.1203 121.4611 119.8818 118.6497 121.5762 119.3405 119.0496 120.9979 118.3904 120.6115 121.0615 118.345 120.5885 128.0465 116.9826 114.9365 120.8246 119.7182 119.455 120.8538 119.6704 119.4709 119.6075 120.627 119.7631 119.5233 120.6292 119.8309 119.9403 123.3107 116.6483 121.5677 110.8446 127.5874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 31 31 6 6 9 9 5 5 9 9 5 5 6 6 7 7 10 10 5 5 10 10 5 5 7 7 3 3 4 4 3 3 11 11 3 3 8 8 4 4 12 12 4 4 8 8 3 3 21 21 4 4 22 22 6 6 23 23 7 7 24 24 5 5 25 25 9 9 26 26 10 10 27 27 13 13 30 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 19 19 5 5 5 5 6 6 6 6 9 9 9 9 5 5 5 5 7 7 7 7 10 10 10 10 13 13 13 13 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 2 18 4 13 4 13 8 11 8 11 14 21 14 21 3 13 3 13 8 12 8 12 15 22 15 22 18 25 18 25 7 20 7 20 16 23 16 23 6 20 6 20 17 24 17 24 16 26 16 26 17 27 17 27 14 28 14 28 15 29 15 29 19 30 19 30 11 28 11 28 12 29 12 29 1 2 1 -0.3241 179.4956 -1.9448 178.9567 -179.7917 1.1098 -0.5885 -179.5832 177.3752 -1.6195 179.916 0.9142 2.0175 -176.9842 3.2285 -177.7166 -173.6922 5.3627 -2.0233 178.9714 175.09 -3.9153 -179.8418 2.2902 3.1723 -174.6957 -141.392 36.3506 39.5362 -142.7211 1.8454 -178.6006 -179.1698 0.3842 0.2915 -179.8778 -178.6902 1.1405 -0.5402 179.9055 178.4581 -1.0962 1.729 -179.0759 -177.2699 1.9252 -1.0702 179.4744 177.9434 -1.5119 -0.1704 -179.3656 177.7036 -1.4916 0.7181 -179.859 -179.1089 0.314 1.364 179.8811 -177.813 0.7041 178.7649 2.5392 0.9834 -175.2424 -0.3448 -179.7728 179.112 -0.3159 -2.1853 179.2856 177.0115 -1.5176 -177.8683 1.9377 -1.3971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.1806999999999 AuxInfo=1/0/N:16,17,14,15,11,12,9,10,13,18,8,6,7,3,4,5,19,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:31OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s3;s4;s6;s7;s5;s9;s10;s11s14;s12s15;s13;s1s2s18;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.237605 0.000000 5.680613 5.260637 0.000000 5.455125 5.289991 2.453719 0.000000 4.808334 4.434853 1.411041 1.409972 0.000000 6.959557 6.663853 1.432335 2.835814 2.453775 0.000000 6.778524 6.687352 2.834132 1.433253 2.452718 2.438819 0.000000 7.414968 7.254270 2.452113 2.453282 2.819751 1.401884 1.401314 0.000000 5.661397 5.074055 1.445817 3.790791 2.502927 2.471539 4.279186 3.757950 0.000000 5.199046 5.140448 3.792317 1.446035 2.503967 4.280985 2.471555 3.758194 5.006778 0.000000 7.992937 7.660637 2.479659 4.281261 3.767989 1.445621 3.766831 2.480921 2.819541 5.726592 0.000000 7.671479 7.703476 4.279930 2.480811 3.767427 3.766647 1.445953 2.479796 5.725128 2.819209 4.960608 0.000000 3.591716 2.958598 2.488450 2.502465 1.477205 3.801771 3.810962 4.296773 2.901179 2.929400 4.967765 4.983154 0.000000 6.849580 6.288249 2.443901 4.897576 3.740494 2.827824 5.088940 4.229683 1.362667 6.214441 2.428967 6.504955 4.263804 0.000000 6.287743 6.366777 4.898191 2.444554 3.741008 5.089999 2.827993 4.229289 6.213900 1.362365 6.505782 2.428760 4.291725 7.341941 0.000000 7.948050 7.507027 2.838168 5.101555 4.248943 2.441411 4.880158 3.720818 2.433062 6.525622 1.362080 6.178456 5.146768 1.437743 7.471659 0.000000 7.468486 7.572646 5.101194 2.839426 4.249090 4.880475 2.441750 3.719863 6.524669 2.433019 6.178687 1.361831 5.169702 7.471236 1.437964 7.321650 0.000000 2.334673 2.437982 3.435014 3.266421 2.477845 4.713052 4.592741 5.163948 3.689404 3.370853 5.840982 5.644010 1.338984 5.000143 4.657589 5.956211 5.671020 0.000000 1.378806 1.211351 4.720548 4.619266 3.830598 6.074653 5.997260 6.593615 4.690684 4.487509 7.126274 6.993056 2.446903 5.946656 5.711362 7.075142 6.878007 1.469738 0.000000 8.459468 8.344504 3.439695 3.440907 3.910055 2.158842 2.158615 1.090304 4.628647 4.628535 2.703521 2.702103 5.387060 4.864372 4.863506 4.059716 4.058159 6.234217 7.672994 0.000000 4.896042 4.154998 2.186225 4.133992 2.729791 3.452633 4.914876 4.632193 1.090194 5.131001 3.909725 6.338966 2.526642 2.135335 6.435838 3.428905 6.965174 3.150500 3.888119 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6.943006 2.164461 6.390104 7.139125 8.360010 2.449267 5.024951 7.104029 0.000000 8.681364 8.848774 4.932963 3.493747 4.689942 4.101541 2.186397 2.690397 6.338117 3.931056 5.041544 1.096457 6.019559 6.940360 3.442976 6.387357 2.163997 6.602358 8.054757 2.438331 7.106658 5.021543 4.886686 0.000000 3.961609 2.539822 2.749878 3.445272 2.200202 4.179542 4.664174 4.925963 2.675052 3.981951 5.141083 5.922045 1.099691 3.996462 5.367743 5.077677 6.216836 2.088236 2.585522 6.005504 2.047952 3.590822 6.177177 6.833138 0.000000 7.867300 6.348844 3.463056 5.945378 4.688531 3.936442 6.212082 5.349683 2.157436 7.219552 3.428346 7.625551 4.937666 1.095512 8.416911 2.192531 8.604652 6.061864 6.616942 5.960596 2.460826 7.381065 4.344165 8.035507 4.447119 0.000000 6.052073 6.888463 5.944444 3.463211 4.694180 6.212578 3.935553 5.347368 7.218575 2.156645 7.624745 3.427019 5.066347 8.415708 1.095516 8.602224 2.192661 4.836332 5.910862 5.953802 7.391223 2.465605 8.035828 4.342746 5.989558 9.361598 0.000000 9.588785 8.354033 3.976754 6.245459 5.419462 3.460611 5.907563 4.642234 3.444152 7.674757 2.163535 7.120137 6.258841 2.195570 8.592510 1.095134 8.356301 7.477598 8.382666 4.789381 4.331810 8.167583 2.505849 7.183983 6.080061 2.517793 9.651751 0.000000 8.131879 8.764564 6.240507 3.979271 5.421183 5.905938 3.461329 4.638703 7.673198 3.444541 7.119240 2.163338 6.355217 8.592781 2.196274 8.355324 1.095151 6.501976 7.818401 4.780251 8.176567 4.334881 7.184718 2.505284 7.289357 9.654353 2.519265 9.278998 0.000000 2.488856 3.370187 4.150876 3.092742 2.888680 5.223935 4.428812 5.303144 4.776305 2.780364 6.509753 5.201728 2.172686 6.123763 3.894280 6.892076 4.993348 1.092971 2.193405 6.322839 4.446690 2.196170 7.355153 6.234454 3.094069 6.768002 4.234630 7.958192 5.914771 0.000000 0.995209 2.390130 6.808191 6.347620 5.767215 8.154798 7.773775 8.538047 6.824670 5.904564 9.261577 8.586675 4.408608 8.095118 6.939842 9.244830 8.235335 3.233377 1.968280 9.609479 5.996397 4.947805 10.251757 9.648340 4.522887 8.340948 6.925944 10.223837 9.075678 3.473033 0.000000 0.4285964 0.3068867 0.1822066 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= 208 208 208 208 208 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8555 LenP2D= 28324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.04D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -804.111801569078 -804.210344284875 -0.098542715797 -804.291647928507 -0.081303643632 -803.700605967160 0.591041961346 -804.349760823712 -0.649154856552 -804.397907817466 -0.048146993754 -804.403318713100 -0.005410895634 -804.403819540893 -0.000500827793 -804.403853921223 -0.000034380329 -804.403866971168 -0.000013049946 -804.403826321801 0.000040649368 -804.403826069671 0.000000252130 -804.403826710198 -0.000000640527 -804.403826808082 -0.000000097884 -804.403826843364 -0.000000035283 -804.403826845243 -0.000000001879 -804.403826845400 -0.000000000156 -804.403826845423 -0.000000000023 -804.403826845431 -0.000000000008 -804.403826845 19 8.012882472243e+02 -4.399029665844e+03 1.530582875224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.70454560e-01 -1.05156335e-01 -4.01411141e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 6 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 0.008030589 -0.007381606 -0.031001634 0.019895017 0.017467073 0.066278820 0.006729351 0.009831821 0.002743679 0.009009739 -0.009762614 0.000050229 0.006316831 0.001109279 0.000008903 -0.013991355 0.009776921 -0.001705358 -0.012814175 -0.011448918 -0.002244933 -0.005075119 -0.000269862 -0.000864303 0.012206734 -0.019936041 0.001879763 0.009939756 0.020076140 0.002139401 -0.006480782 -0.021603452 -0.001633505 -0.009298048 0.020370656 -0.001108214 -0.015621594 0.003679623 0.015082336 -0.012379086 0.018079467 -0.001497141 -0.009918830 -0.019139385 -0.001832867 0.008722408 0.019853257 0.001756834 0.011147757 -0.018527674 0.001372467 0.013179848 -0.002990738 -0.011404408 -0.013702561 -0.010927420 -0.040236708 -0.004383349 -0.000312632 -0.000720407 0.003349201 0.000837910 0.000125461 0.002535870 -0.000674547 0.000536841 -0.004758415 0.000123513 -0.000865293 -0.004717148 -0.000708689 -0.000794680 0.007211165 0.001343813 -0.001278640 0.003013073 0.003106911 0.000611180 0.003431055 -0.002657654 0.000621420 -0.003529342 0.002931130 -0.000555662 -0.003201348 -0.003375459 -0.000594229 -0.002028829 0.000270535 0.001403305 -0.002818413 0.000858643 0.003727346 0.066278820 0.012313653 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -804.418485615838 -804.418596055171 -0.000110439333 -804.418592961335 0.000003093835 -804.418597110005 -0.000004148669 -804.418630188398 -0.000033078394 -804.418629957277 0.000000231121 -804.418630451931 -0.000000494654 -804.418630559479 -0.000000107548 -804.418630632026 -0.000000072547 -804.418630635738 -0.000000003712 -804.418630635904 -0.000000000166 -804.418630635915 -0.000000000011 -804.418630635901 0.000000000014 -804.418630636 13 8.003878358524e+02 -4.368360462040e+03 1.515723099536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 -18.805453 -18.758542 -10.032318 -9.934097 -9.933720 -9.932406 -9.932376 -9.929137 -9.928912 -9.922744 -9.920132 -9.917538 -9.917173 -9.916762 -9.916601 -9.916568 -9.916247 -9.914815 -9.912932 -1.007721 -0.927236 -0.815515 -0.782847 -0.754844 -0.735210 -0.708795 -0.691166 -0.681110 -0.653027 -0.614150 -0.591272 -0.569298 -0.550232 -0.543234 -0.506866 -0.493417 -0.481505 -0.462933 -0.451423 -0.426539 -0.423173 -0.415260 -0.407328 -0.404042 -0.392190 -0.384351 -0.382312 -0.374431 -0.371130 -0.358351 -0.352787 -0.342924 -0.333588 -0.331047 -0.315357 -0.306732 -0.295301 -0.290468 -0.280430 -0.270348 -0.247005 -0.239979 -0.231607 -0.229958 -0.185569 -0.115437 -0.081464 -0.054557 -0.041878 -0.008696 0.008948 0.029793 0.045158 0.085945 0.089959 0.100401 0.102636 0.107185 0.118910 0.124843 0.127378 0.128868 0.130244 0.144977 0.153689 0.165408 0.177159 0.182215 0.188472 0.194167 0.207310 0.219325 0.220324 0.227010 0.234580 0.240630 0.246853 0.249740 0.253602 0.265855 0.267413 0.276103 0.278918 0.295535 0.302509 0.306506 0.311885 0.316500 0.329428 0.337958 0.342057 0.351723 0.353684 0.357077 0.361642 0.363206 0.366008 0.371359 0.376004 0.381044 0.386571 0.391762 0.395497 0.400085 0.404658 0.413335 0.416372 0.426537 0.433011 0.446719 0.459250 0.466307 0.469356 0.477561 0.478935 0.488942 0.500667 0.517399 0.533903 0.545785 0.547388 0.553706 0.561348 0.574177 0.589963 0.594625 0.607074 0.613441 0.626958 0.634738 0.651135 0.662899 0.677718 0.683322 0.695097 0.747966 0.753362 0.759085 0.790859 0.802971 0.813576 0.824550 0.836204 0.861053 0.886579 0.891260 0.911574 0.935436 0.941957 0.955834 0.971323 0.979535 0.991186 1.001622 1.005502 1.033113 1.054573 1.073276 1.132737 1.138555 1.160221 1.165772 1.203919 1.218175 1.247599 1.257199 1.290865 1.337274 1.343298 1.371920 1.388764 1.449247 1.478495 1.565515 1.717203 22.241680 22.409200 22.438577 22.493790 22.536253 22.561997 22.567395 22.612874 22.633444 22.662162 22.687028 22.711081 22.718180 22.751460 22.768362 22.780822 22.803385 41.458565 41.541259 29.116313 29.117484 15.957782 15.953884 15.953575 15.953130 15.953994 15.952896 15.952836 15.953852 15.952487 15.955445 15.953757 15.954098 15.955837 15.955087 15.955827 15.954085 15.953730 2.505260 2.846109 1.474212 1.492461 1.554715 1.539698 1.653563 1.605787 1.663317 1.669336 1.671728 1.525631 1.534060 1.547095 1.487833 1.511792 1.403591 1.290314 1.177379 1.369641 1.474637 1.304335 1.599040 1.594222 1.819483 1.439513 1.389704 1.358554 1.432149 1.107141 1.381318 1.362186 1.434676 1.436575 1.659193 1.372616 1.531645 1.464141 1.256252 1.066389 2.275719 1.375738 1.175881 1.245502 2.352266 1.305424 1.520007 1.587760 1.461648 1.441460 1.640597 1.608637 1.812633 1.565682 1.733948 1.149573 1.292888 1.236285 1.205918 1.374023 1.273748 1.270226 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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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13238 0.85936 0.95485 0.89376 1.00876 1.21358 1.21666 0.22692 0.46023 0.46407 1.13254 0.85917 0.97620 0.85291 1.26735 1.05037 1.05632 0.42683 0.30868 0.32697 1.17436 0.81374 0.74976 0.50654 0.90739 0.92003 0.77051 -0.17636 -0.06941 0.21847 1.17436 0.81375 0.75077 0.49700 0.90682 0.91956 0.77008 -0.17816 -0.07116 0.20607 1.17432 0.81376 0.74806 0.47040 0.90097 0.91497 0.78851 -0.12594 -0.07585 0.22048 1.17434 0.81376 0.75254 0.45469 0.90985 0.92991 0.77265 -0.38250 -0.07642 0.19619 1.17434 0.81376 0.75236 0.45361 0.90986 0.92944 0.77187 -0.38715 -0.06888 0.20186 1.17435 0.81384 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-70.3264 18.8582 -103.2630 -1183.6412 -777.2410 -646.6259 -75.6389 20.4713 48.9406 0 -804.4186306 4.685E-9 3.701E-5 4.0669784,6.3737028,-10.4406812,-3.770125,-1.8251683,-0.5586992 C01 [X(C17H12O2)] -1.0263928 -0.2931479 -0.2903707 @ 0.000048281 -0.000074905 -0.000041095 -0.000038626 -0.000118824 -0.000076462 0.000057475 0.000003319 -0.000036668 0.000020640 -0.000004173 0.000050545 0.000025026 0.000007437 0.000015274 -0.000029083 -0.000006805 -0.000006069 0.000001794 0.000004933 -0.000015591 0.000011695 0.000005940 0.000008784 -0.000001107 -0.000016425 0.000005855 -0.000016501 -0.000000464 0.000005307 -0.000017312 0.000004267 0.000000758 -0.000019764 0.000005734 -0.000009007 -0.000068810 0.000049276 0.000024979 0.000011657 0.000002770 -0.000009817 0.000003933 0.000003805 0.000003160 -0.000020736 0.000003365 -0.000002177 -0.000008875 -0.000017958 0.000006019 0.000031121 -0.000076505 -0.000061376 -0.000005533 0.000216669 0.000122412 0.000000472 -0.000000598 -0.000003755 0.000005310 0.000001266 0.000009359 -0.000010960 -0.000006451 0.000013251 0.000003412 0.000007381 -0.000002697 0.000004457 -0.000007243 0.000000446 -0.000013439 -0.000010859 -0.000006382 0.000004518 -0.000008436 -0.000000654 -0.000001199 0.000003536 0.000002794 -0.000003594 -0.000004862 -0.000004482 -0.000001204 0.000004457 -0.000000080 0.000035726 0.000028476 0.000001067 -0.000008773 0.000001878 0.000006301 236.1806999999999 AuxInfo=1/0/N:16,17,14,15,11,12,9,10,13,18,8,6,7,3,4,5,19,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:31OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s3;s4;s6;s7;s5;s9;s10;s11s14;s12s15;s13;s1s2s18;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000220323 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C17H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:16,17,14,15,11,12,9,10,13,18,8,6,7,3,4,5,19,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:31OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s3;s4;s6;s7;s5;s9;s10;s11s14;s12s15;s13;s1s2s18;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25071.inp" -scrdir="/scratch/" chk=000220323-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000220323 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 16 16 12 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 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 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 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 (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| 0.000254 0.000047 0.017103 0.005975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.669532e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1247.8308939966 214 504 214 65 65 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 31 31 31 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 0 236.1806999999999 AuxInfo=1/0/N:16,17,14,15,11,12,9,10,13,18,8,6,7,3,4,5,19,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:31OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s3;s4;s6;s7;s5;s9;s10;s11s14;s12s15;s13;s1s2s18;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329659 0.000000 6.038209 5.185352 0.000000 5.425267 5.356905 2.494925 0.000000 4.928678 4.400212 1.442932 1.442349 0.000000 7.332699 6.625836 1.458205 2.883615 2.510542 0.000000 6.836168 6.759915 2.875086 1.460878 2.506510 2.469347 0.000000 7.638107 7.265853 2.480558 2.487245 2.871983 1.413633 1.413793 0.000000 6.201182 4.954592 1.442589 3.836293 2.533633 2.477342 4.315541 3.773112 0.000000 4.976592 5.328085 3.838330 1.442344 2.540316 4.320641 2.476867 3.774832 5.069875 0.000000 8.492657 7.592550 2.507948 4.324541 3.824217 1.440975 3.785530 2.481396 2.835923 5.760795 0.000000 7.624166 7.831581 4.316386 2.510198 3.821880 3.783219 1.441340 2.478086 5.756675 2.834787 4.958651 0.000000 3.653303 2.932122 2.495402 2.553868 1.470953 3.838551 3.874726 4.341851 2.912730 3.029183 5.002979 5.063028 0.000000 7.513776 6.174456 2.473892 4.968284 3.804987 2.840976 5.140241 4.254311 1.393234 6.297307 2.441817 6.544059 4.305917 0.000000 6.014324 6.616257 4.967086 2.474795 3.809657 5.141829 2.840535 4.253060 6.296544 1.392920 6.545112 2.440505 4.421086 7.438507 0.000000 8.578837 7.412286 2.881777 5.175356 4.324384 2.463718 4.932783 3.752175 2.459904 6.598622 1.389607 6.212460 5.194658 1.435438 7.553737 0.000000 7.282827 7.779939 5.171121 2.884321 4.326127 4.932661 2.464585 3.750013 6.597160 2.459945 6.213167 1.389347 5.286708 7.554279 1.435387 7.395233 0.000000 2.373985 2.453227 3.726220 3.189095 2.555323 4.991077 4.602801 5.309913 4.127531 3.130952 6.203206 5.574666 1.371125 5.503882 4.424173 6.421049 5.510821 0.000000 1.409310 1.258585 4.885842 4.619707 3.874216 6.255796 6.049294 6.709161 4.951190 4.439736 7.362425 7.014127 2.463440 6.270237 5.672974 7.377288 6.865929 1.473649 0.000000 8.697459 8.362076 3.474205 3.479547 3.969332 2.171500 2.171032 1.097464 4.646333 4.645360 2.699840 2.693138 5.438999 4.883995 4.878720 4.084693 4.077883 6.387416 7.797839 0.000000 5.474684 4.033150 2.202107 4.213794 2.782107 3.476838 4.984483 4.671469 1.093675 5.244020 3.928697 6.410195 2.566906 2.144378 6.571323 3.441570 7.083139 3.642097 4.190162 5.618422 0.000000 4.061106 4.493765 4.210014 2.194669 2.783888 4.982271 3.471138 4.667121 5.235416 1.092060 6.405696 3.925527 2.700910 6.561876 2.147106 7.074725 3.442787 2.472474 3.588276 5.612342 5.182163 0.000000 9.449963 8.642365 3.491584 4.944054 4.694037 2.186559 4.107585 2.696665 3.932245 6.344002 1.096440 5.044637 5.971955 3.444318 6.943006 2.164460 6.390104 7.139124 8.360009 2.449267 5.024951 7.104028 0.000000 8.681363 8.848774 4.932963 3.493747 4.689941 4.101540 2.186396 2.690397 6.338116 3.931056 5.041544 1.096457 6.019558 6.940359 3.442976 6.387356 2.163997 6.602358 8.054756 2.438331 7.106658 5.021542 4.886686 0.000000 3.961609 2.539823 2.749878 3.445272 2.200202 4.179542 4.664173 4.925962 2.675051 3.981951 5.141083 5.922044 1.099690 3.996463 5.367743 5.077678 6.216836 2.088236 2.585521 6.005503 2.047952 3.590822 6.177176 6.833137 0.000000 7.867299 6.348844 3.463055 5.945378 4.688531 3.936442 6.212082 5.349684 2.157436 7.219553 3.428346 7.625552 4.937666 1.095512 8.416911 2.192531 8.604653 6.061864 6.616941 5.960595 2.460826 7.381065 4.344165 8.035507 4.447119 0.000000 6.052073 6.888463 5.944445 3.463211 4.694180 6.212578 3.935553 5.347368 7.218575 2.156645 7.624745 3.427018 5.066347 8.415708 1.095516 8.602224 2.192661 4.836333 5.910862 5.953801 7.391224 2.465605 8.035828 4.342745 5.989558 9.361598 0.000000 9.588784 8.354033 3.976754 6.245460 5.419462 3.460611 5.907563 4.642235 3.444152 7.674758 2.163535 7.120138 6.258841 2.195569 8.592510 1.095134 8.356302 7.477598 8.382666 4.789382 4.331811 8.167584 2.505849 7.183983 6.080061 2.517793 9.651751 0.000000 8.131879 8.764564 6.240507 3.979271 5.421183 5.905937 3.461329 4.638703 7.673198 3.444541 7.119240 2.163338 6.355217 8.592781 2.196274 8.355324 1.095151 6.501977 7.818401 4.780251 8.176567 4.334880 7.184718 2.505284 7.289357 9.654353 2.519264 9.278998 0.000000 2.488856 3.370186 4.150876 3.092742 2.888680 5.223935 4.428813 5.303144 4.776305 2.780364 6.509754 5.201728 2.172687 6.123763 3.894280 6.892077 4.993348 1.092971 2.193405 6.322839 4.446690 2.196170 7.355153 6.234454 3.094069 6.768002 4.234630 7.958192 5.914771 0.000000 0.995209 2.390130 6.808191 6.347620 5.767215 8.154798 7.773776 8.538047 6.824670 5.904564 9.261577 8.586675 4.408609 8.095118 6.939842 9.244830 8.235335 3.233377 1.968280 9.609478 5.996397 4.947805 10.251756 9.648339 4.522887 8.340948 6.925944 10.223838 9.075678 3.473033 0.000000 C17H12O2 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 0 236.1806999999999 AuxInfo=1/0/N:16,17,14,15,11,12,9,10,13,18,8,6,7,3,4,5,19,1,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:31OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s6s7;s3;s4;s6;s7;s5;s9;s10;s11s14;s12s15;s13;s1s2s18;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4285964 0.3068867 0.1822066 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= 9591 NPrTT= 49890 LenC2= 8555 LenP2D= 28324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.04D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -804.142485308630 -804.230262846855 -0.087777538226 -804.271073153294 -0.040810306439 -803.832469455921 0.438603697373 -804.382777849349 -0.550308393427 -804.416157343967 -0.033379494618 -804.418364267154 -0.002206923187 -804.418454889305 -0.000090622151 -804.418499590822 -0.000044701517 -804.418509396299 -0.000009805476 -804.418599403857 -0.000090007558 -804.418598168466 0.000001235391 -804.418599676693 -0.000001508227 -804.418599646828 0.000000029866 -804.418599686371 -0.000000039543 -804.418599687366 -0.000000000996 -804.418599687424 -0.000000000057 -804.418599687462 -0.000000000038 -804.418599687455 0.000000000007 -804.418599687 19 8.003879906286e+02 -4.368360511191e+03 1.515723026878e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604857. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.01D-14 1.04D-09 XBig12= 1.50D+03 3.27D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.01D-14 1.04D-09 XBig12= 3.44D+02 4.79D+00. 93 vectors produced by pass 2 Test12= 1.01D-14 1.04D-09 XBig12= 2.12D+00 1.19D-01. 93 vectors produced by pass 3 Test12= 1.01D-14 1.04D-09 XBig12= 1.19D-03 3.18D-03. 75 vectors produced by pass 4 Test12= 1.01D-14 1.04D-09 XBig12= 2.24D-07 4.02D-05. 16 vectors produced by pass 5 Test12= 1.01D-14 1.04D-09 XBig12= 2.95D-11 3.67D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.04D-09 XBig12= 6.57D-15 8.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 466 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.819 13.723 294.218 -4.255 5.363 81.845 693.032 24.099 660.651 -18.094 27.328 140.067 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2129.200S Wed Dec 6 02:37:39 2017 -18.80546 -18.75855 -10.03233 -9.93410 -9.93371 -9.93241 -9.93238 -9.92913 -9.92891 -9.92275 -9.92013 -9.91754 -9.91717 -9.91676 -9.91660 -9.91656 -9.91624 -9.91481 -9.91293 -1.00772 -0.92724 -0.81551 -0.78284 -0.75485 -0.73521 -0.70880 -0.69117 -0.68111 -0.65303 -0.61415 -0.59127 -0.56930 -0.55023 -0.54323 -0.50687 -0.49342 -0.48150 -0.46293 -0.45142 -0.42654 -0.42317 -0.41526 -0.40733 -0.40404 -0.39219 -0.38435 -0.38231 -0.37443 -0.37113 -0.35835 -0.35279 -0.34292 -0.33359 -0.33105 -0.31536 -0.30673 -0.29530 -0.29047 -0.28043 -0.27035 -0.24701 -0.23998 -0.23161 -0.22996 -0.18557 -0.11544 -0.08146 -0.05456 -0.04188 -0.00869 0.00894 0.02979 0.04516 0.08594 0.08998 0.10042 0.10264 0.10719 0.11891 0.12484 0.12738 0.12886 0.13025 0.14497 0.15369 0.16541 0.17715 0.18222 0.18845 0.19415 0.20732 0.21933 0.22031 0.22698 0.23462 0.24066 0.24685 0.24973 0.25361 0.26588 0.26741 0.27611 0.27896 0.29548 0.30251 0.30649 0.31186 0.31651 0.32943 0.33796 0.34208 0.35172 0.35367 0.35709 0.36168 0.36322 0.36600 0.37139 0.37605 0.38106 0.38661 0.39177 0.39554 0.40011 0.40465 0.41336 0.41637 0.42653 0.43303 0.44673 0.45930 0.46632 0.46937 0.47754 0.47894 0.48890 0.50067 0.51740 0.53389 0.54575 0.54739 0.55371 0.56137 0.57417 0.58997 0.59462 0.60707 0.61345 0.62696 0.63477 0.65112 0.66290 0.67768 0.68334 0.69510 0.74797 0.75334 0.75909 0.79082 0.80293 0.81358 0.82453 0.83626 0.86107 0.88658 0.89126 0.91156 0.93542 0.94193 0.95582 0.97140 0.97958 0.99121 1.00161 1.00551 1.03313 1.05456 1.07326 1.13277 1.13850 1.16022 1.16568 1.20383 1.21816 1.24764 1.25717 1.29087 1.33731 1.34331 1.37192 1.38879 1.44925 1.47850 1.56550 1.71719 22.24168 22.40919 22.43858 22.49379 22.53625 22.56200 22.56740 22.61288 22.63344 22.66216 22.68703 22.71108 22.71818 22.75146 22.76836 22.78082 22.80338 41.45856 41.54126 1-A. 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63.0359 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.5182 49.7986 63.0332 91.3941 112.4949 166.0163 174.0317 209.1001 240.1940 269.4786 303.1331 328.0700 387.7769 394.7468 414.9501 460.2736 477.1383 502.0768 535.8026 539.4695 568.9205 585.8364 607.9912 616.7851 635.4646 647.7507 692.4399 707.4860 751.7980 756.3702 772.5574 811.8105 834.4624 860.7671 867.1505 871.4372 888.5257 914.1445 933.6281 949.5480 967.6159 975.5936 990.5864 993.6709 1003.9936 1027.8546 1035.0186 1040.4385 1085.1492 1106.4075 1166.5461 1173.4402 1187.8491 1200.5132 1222.1143 1253.2804 1272.6441 1286.0421 1302.5479 1321.9115 1359.8959 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