Gaussian 09 GINC-KIMIK2070 CBGUSER 000229618 EM64L-G09RevD.01 5-Jan-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 236.18399999999986 0 1 AuxInfo=1/0/N:19,16,11,17,8,9,14,15,7,10,18,5,4,6,12,13,3,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.1/rA:33ONN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s5;s5;s2s10;s1;s8s13;s9s13;s11;s12s16;s3s6;s1;s7;s8;s9;s10;s11;s14;s15;s16;s17;s2;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31846.inp" -scrdir="/scratch/" chk=000229618.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 000229618 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 19 19 19 13 19 12 29 30 18 6 8 9 7 10 11 7 18 20 14 21 15 22 12 23 16 24 17 14 15 25 26 17 27 28 31 32 33 1.3745 1.4488 1.4132 1.0105 1.0095 1.1564 1.4787 1.4101 1.4023 1.4735 1.3982 1.4053 1.3466 1.4383 1.0973 1.3877 1.0912 1.3969 1.0918 1.4116 1.087 1.3977 1.0861 1.4124 1.4123 1.401 1.0881 1.0849 1.3935 1.0907 1.0858 1.0938 1.0936 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 12 12 29 6 6 8 7 7 10 4 4 7 5 5 6 4 4 14 4 4 15 5 5 12 5 5 16 2 2 10 1 1 14 8 8 13 9 9 13 11 11 17 12 12 16 1 1 1 31 31 32 1 2 2 2 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 19 19 19 19 19 19 19 29 30 30 8 9 9 10 11 11 7 18 18 6 20 20 14 21 21 15 22 22 12 23 23 16 24 24 10 17 17 14 15 15 13 25 25 13 26 26 17 27 27 16 28 28 31 32 33 32 33 33 117.987 116.5536 116.6091 112.2613 119.8916 120.3485 119.7599 120.7171 118.7934 120.4847 122.5744 114.9953 122.4287 125.6111 114.4628 119.9189 120.5065 119.7255 119.7664 120.7443 119.8988 119.3567 119.4563 120.3501 120.1895 119.562 120.3451 120.0903 119.6891 120.0352 120.1702 112.6141 125.6619 121.724 118.7433 121.8184 119.438 118.5204 119.861 121.6184 121.0042 119.5235 119.4723 119.3198 120.4466 120.2295 110.3508 110.3268 101.692 112.0539 110.9662 110.9938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 3 3 18 18 6 6 2 2 -1 -2 180.6213 estimate D2E/DX2|estimate D2E/DX2 180.4543 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 19 19 13 13 13 29 29 30 30 8 8 9 9 6 6 9 9 6 6 8 8 10 10 11 11 7 7 11 11 7 7 10 10 4 4 18 18 4 4 21 21 4 4 22 22 5 5 23 23 5 5 24 24 2 2 10 10 1 1 15 15 1 1 14 14 11 11 27 27 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 13 13 19 19 19 12 12 12 12 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 7 7 7 7 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 17 17 17 17 14 15 31 32 33 10 17 10 17 7 18 7 18 14 21 14 21 15 22 15 22 6 20 6 20 12 23 12 23 16 24 16 24 5 20 5 20 13 25 13 25 13 26 13 26 2 17 2 17 17 27 17 27 16 28 16 28 8 25 8 25 9 26 9 26 12 28 12 28 -179.2004 0.8409 61.7388 -62.6271 179.5452 23.5938 -160.1344 159.9819 -23.7462 -51.2097 129.2351 128.6953 -50.8599 179.5639 -0.8963 -0.3416 179.1981 -179.4109 0.415 0.4942 -179.6799 -49.6023 131.3846 131.1888 -47.8242 -179.6546 -0.3859 -0.4592 178.8096 179.738 -0.8501 0.5272 179.9391 179.8769 -1.1597 -0.6007 178.3628 0.0325 179.8352 -179.507 0.2956 -0.3295 179.8285 179.8437 0.0017 176.2632 -0.0035 -3.0067 -179.2735 -0.1277 179.763 -179.5411 0.3496 -175.8589 3.4034 0.3949 179.6572 -179.828 0.3646 0.1326 -179.6748 179.9698 -0.1911 0.0147 179.8537 -0.3294 -179.5933 179.7798 0.5159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8549 LenP2D= 27769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.62D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00396 0.01005 0.01049 0.01304 0.01469 0.01716 0.01761 0.01807 0.01857 0.01964 0.01988 0.02002 0.02014 0.02028 0.02033 0.02046 0.02060 0.02074 0.02083 0.02092 0.02101 0.02106 0.02111 0.02145 0.02149 0.02361 0.02614 0.07658 0.08717 0.09996 0.10603 0.15346 0.15917 0.15970 0.15989 0.15999 0.16000 0.16000 0.16000 0.16002 0.16005 0.16036 0.16052 0.16069 0.16578 0.21987 0.22050 0.22547 0.22990 0.23332 0.23429 0.24064 0.24244 0.24882 0.25021 0.25164 0.25590 0.28932 0.33801 0.33903 0.33984 0.34169 0.34390 0.34593 0.34677 0.34717 0.34846 0.35005 0.35181 0.35281 0.35310 0.35476 0.39195 0.39729 0.40643 0.40843 0.41256 0.41475 0.42381 0.44074 0.44460 0.44726 0.45006 0.45437 0.45781 0.45966 0.46176 0.46651 0.48340 0.50826 0.52216 0.64016 1.16859 RFO step: Lambda=-3.86306437D-07. 1 2 3 0.00169509 0.00000207 0.00000000 0.00000137 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.64586 2.77055 2.63507 1.92007 1.91882 2.26440 2.82014 2.69724 2.68449 2.77122 2.68721 2.70400 2.61988 2.72359 2.07560 2.64871 2.06924 2.66514 2.07063 2.68422 2.06499 2.66146 2.07133 2.69816 2.68248 2.67603 2.06764 2.06701 2.66254 2.07057 2.07288 2.09238 2.09241 2.07806 2.05241 2.10693 2.11099 2.06526 2.12883 2.10498 2.04936 2.18336 2.02858 2.07125 2.14837 2.01190 2.12280 2.30855 1.96916 2.00542 2.11853 2.10063 2.06365 2.12730 2.08511 2.07074 2.11304 2.10234 2.06781 2.09957 2.08629 2.09732 2.09887 2.10273 2.08159 2.01386 2.18163 2.08765 2.09740 2.11674 2.06893 2.08585 2.08089 2.11644 2.10887 2.09078 2.08353 2.09205 2.09147 2.09966 1.94188 1.94146 1.83459 1.91377 1.91529 1.91541 3.18447 3.14054 -3.13292 -0.00168 1.07171 -1.06759 -3.13949 0.00677 -3.13445 -3.13431 0.00765 -0.30719 2.85004 2.83891 -0.28705 3.12267 -0.04906 -0.02329 3.08817 -3.12366 0.00892 0.02224 -3.12837 -0.02709 3.12662 3.11744 -0.01204 3.14123 0.00080 -0.00336 3.13939 -3.14134 -0.00190 0.00299 -3.14076 3.11437 -0.03953 -0.04383 3.08545 0.00786 3.13306 -3.10421 0.02099 -0.00567 3.13630 -3.13832 0.00366 -3.13949 0.00174 0.00097 -3.14099 -0.00101 3.14039 -3.14044 0.00096 3.14153 0.00029 0.00031 -3.14094 3.14135 0.01570 0.00952 -3.11613 -3.14142 -0.00022 -0.01059 3.13061 -0.00066 3.14058 3.14112 -0.00082 0.00006 -0.00001 0.00002 -0.00003 -0.00003 -0.00017 0.00007 0.00001 0.00002 -0.00004 -0.00001 -0.00001 0.00007 -0.00006 -0.00001 0.00005 -0.00004 0.00000 -0.00001 0.00005 0.00000 0.00001 -0.00003 0.00002 -0.00004 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00013 0.00011 0.00002 -0.00002 -0.00004 0.00006 -0.00009 0.00006 0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00003 0.00000 -0.00003 0.00001 0.00001 0.00004 0.00003 -0.00006 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00010 -0.00004 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00005 -0.00006 -0.00001 0.00005 -0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00004 -0.00005 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00003 0.00003 0.00002 -0.00006 -0.00006 0.00005 -0.00001 0.00003 0.00004 0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00008 0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00005 -0.00004 -0.00006 0.00003 0.00002 -0.00002 0.00005 -0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00003 0.00004 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00002 -0.00002 -0.00005 0.00003 0.00002 -0.00004 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 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0.00007 0.00003 -0.00010 0.00012 -0.00002 -0.00042 0.00031 0.00012 -0.00017 -0.00020 0.00035 -0.00017 0.00016 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00006 0.00004 0.00010 -0.00013 0.00003 -0.00015 0.00008 0.00008 0.00010 0.00016 -0.00026 0.00004 -0.00013 0.00010 -0.00002 -0.00001 0.00002 -0.00007 0.00010 -0.00003 0.00004 0.00005 -0.00009 0.00016 -0.00003 -0.00014 0.00011 0.00009 -0.00009 -0.00012 -0.00001 0.00003 -0.00064 -0.00022 -0.00073 -0.00042 0.00050 0.00052 0.00049 -0.00163 -0.00193 -0.00417 -0.00448 0.00114 0.00309 0.00013 0.00208 -0.00046 -0.00093 0.00052 0.00005 0.00020 0.00066 -0.00076 -0.00031 0.00205 0.00257 0.00173 0.00226 -0.00005 -0.00043 0.00027 -0.00011 -0.00018 0.00041 -0.00047 0.00011 0.00132 0.00078 -0.00076 -0.00129 -0.00007 -0.00023 0.00039 0.00023 0.00054 0.00001 0.00009 -0.00044 -0.00031 -0.00001 0.00006 0.00036 0.00041 0.00029 -0.00018 -0.00030 0.00024 -0.00030 -0.00006 -0.00060 0.00012 0.00028 -0.00017 -0.00001 -0.00038 0.00017 -0.00006 0.00049 -0.00014 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-0.00064 0.00002 -0.00052 -0.00025 0.00038 -0.00036 0.00027 0.00125 0.00063 -0.00147 -0.00209 -0.00010 -0.00021 0.00049 0.00038 0.00064 0.00004 0.00018 -0.00042 -0.00021 0.00017 0.00032 0.00070 0.00051 0.00033 -0.00012 -0.00030 0.00035 -0.00020 -0.00002 -0.00058 0.00026 0.00037 -0.00012 -0.00001 -0.00056 0.00005 -0.00014 0.00047 -0.00031 0.00025 -0.00014 0.00042 2.64599 2.77052 2.63502 1.91997 1.91873 2.26437 2.82038 2.69725 2.68460 2.77104 2.68720 2.70399 2.62010 2.72344 2.07556 2.64884 2.06914 2.66517 2.07058 2.68436 2.06498 2.66149 2.07126 2.69823 2.68236 2.67602 2.06761 2.06697 2.66254 2.07057 2.07284 2.09232 2.09236 2.07799 2.05225 2.10684 2.11108 2.06527 2.12872 2.10512 2.04934 2.18292 2.02893 2.07133 2.14814 2.01173 2.12316 2.30836 1.96937 2.00539 2.11854 2.10061 2.06364 2.12732 2.08502 2.07082 2.11317 2.10220 2.06781 2.09943 2.08635 2.09741 2.09901 2.10287 2.08131 2.01385 2.18152 2.08777 2.09735 2.11674 2.06898 2.08579 2.08098 2.11642 2.10892 2.09086 2.08341 2.09222 2.09144 2.09952 1.94204 1.94155 1.83446 1.91370 1.91525 1.91540 3.18362 3.14008 -3.13350 -0.00185 1.07219 -1.06718 -3.13906 0.00598 -3.13562 -3.13798 0.00360 -0.30665 2.85314 2.83836 -0.28503 3.12218 -0.05015 -0.02273 3.08813 -3.12345 0.00958 0.02140 -3.12875 -0.02660 3.12771 3.11780 -0.01106 3.14113 0.00016 -0.00334 3.13887 -3.14158 -0.00152 0.00263 -3.14049 3.11562 -0.03890 -0.04530 3.08336 0.00776 3.13286 -3.10372 0.02137 -0.00504 3.13634 -3.13813 0.00324 -3.13970 0.00191 0.00129 -3.14029 -0.00051 3.14072 -3.14056 0.00066 -3.14130 0.00009 0.00028 -3.14152 -3.14157 0.01607 0.00940 -3.11615 3.14120 -0.00018 -0.01073 3.13108 -0.00097 3.14083 3.14099 -0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000032 0.009231 0.001696 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.884042e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 19 19 19 13 19 12 29 30 18 6 8 9 7 10 11 7 18 20 14 21 15 22 12 23 16 24 17 14 15 25 26 17 27 28 31 32 33 1.4001 1.4661 1.3944 1.0161 1.0154 1.1983 1.4924 1.4273 1.4206 1.4665 1.422 1.4309 1.3864 1.4413 1.0984 1.4016 1.095 1.4103 1.0957 1.4204 1.0927 1.4084 1.0961 1.4278 1.4195 1.4161 1.0941 1.0938 1.409 1.0957 1.0969 1.1072 1.1073 1.0997 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 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 13 12 12 29 6 6 8 7 7 10 4 4 7 5 5 6 4 4 14 4 4 15 5 5 12 5 5 16 2 2 10 1 1 14 8 8 13 9 9 13 11 11 17 12 12 16 1 1 1 31 31 32 1 2 2 2 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 19 19 19 19 19 19 19 29 30 30 8 9 9 10 11 11 7 18 18 6 20 20 14 21 21 15 22 22 12 23 23 16 24 24 10 17 17 14 15 15 13 25 25 13 26 26 17 27 27 16 28 28 31 32 33 32 33 33 117.5945 120.7183 120.951 118.3306 121.973 120.6067 117.4198 125.0971 116.2288 118.6738 123.0927 115.2737 121.6274 132.2702 112.8247 114.902 121.3827 120.3573 118.2382 121.8854 119.4681 118.6446 121.0682 120.4552 118.4765 120.2963 119.5357 120.1679 120.2564 120.4774 119.2663 115.3858 124.9981 119.6136 120.1721 121.2806 118.5408 119.5107 119.2261 121.2632 120.8295 119.7931 119.3774 119.8656 119.8325 120.3019 111.2618 111.2377 105.1144 109.6511 109.7379 109.7447 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-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 A53 3 18 6 2 -1 182.4569 -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 19 19 13 13 13 29 29 30 30 8 8 9 9 6 6 9 9 6 6 8 8 10 10 11 11 7 7 11 11 7 7 10 10 4 4 18 18 4 4 21 21 4 4 22 22 5 5 23 23 5 5 24 24 2 2 10 10 1 1 15 15 1 1 14 14 11 11 27 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 13 13 19 19 19 12 12 12 12 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 7 7 7 7 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 17 17 17 14 15 31 32 33 10 17 10 17 7 18 7 18 14 21 14 21 15 22 15 22 6 20 6 20 12 23 12 23 16 24 16 24 5 20 5 20 13 25 13 25 13 26 13 26 2 17 2 17 17 27 17 27 16 28 16 28 8 25 8 25 9 26 9 26 12 28 12 -179.5032 -0.0964 61.4046 -61.1682 -179.8796 0.3882 -179.5905 -179.5828 0.4385 -17.6005 163.2955 162.6574 -16.4466 178.9158 -2.811 -1.3343 176.9389 -178.9722 0.5109 1.2742 -179.2426 -1.552 179.1419 178.6161 -0.69 179.9793 0.0458 -0.1926 179.8739 -179.9855 -0.1089 0.1713 -179.9521 178.4401 -2.2651 -2.5115 176.7834 0.4503 179.5114 -177.8584 1.2026 -0.3252 179.6969 -179.8124 0.2097 -179.8794 0.0996 0.0554 -179.9657 -0.0581 179.9311 -179.9339 0.0552 -180.0035 0.0165 0.0176 -179.9623 -180.0137 0.8998 0.5452 -178.5413 180.0097 -0.0128 -0.6068 179.3707 -0.0378 179.9421 179.973 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.18399999999986 AuxInfo=1/0/N:19,16,11,17,8,9,14,15,7,10,18,5,4,6,12,13,3,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.1/rA:33ONN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s5;s5;s2s10;s1;s8s13;s9s13;s11;s12s16;s3s6;s1;s7;s8;s9;s10;s11;s14;s15;s16;s17;s2;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.892220 0.000000 7.156121 4.993938 0.000000 4.151170 6.860898 3.481496 0.000000 7.898371 3.715803 3.740464 3.870109 0.000000 5.628943 5.454041 2.594662 1.478694 2.509069 0.000000 6.431568 4.937872 3.511003 2.478719 1.473519 1.346616 0.000000 3.602870 7.410634 4.620459 1.410074 4.502073 2.500615 3.080810 0.000000 3.705054 7.859643 3.757862 1.402335 4.898199 2.499702 3.598682 2.432668 0.000000 8.620509 2.442503 3.518049 4.547296 1.398160 3.125589 2.496162 5.139070 5.601289 0.000000 8.736311 4.216834 4.835275 4.864305 1.405296 3.619710 2.478077 5.506034 5.753528 2.433773 0.000000 10.024748 1.413229 4.490348 5.933255 2.426610 4.486786 3.784611 6.541542 6.929371 1.411566 2.805303 0.000000 1.374487 9.568789 5.848426 2.782810 6.567548 4.261482 5.110029 2.409467 2.404737 7.284215 7.436883 8.684310 0.000000 2.318799 8.781882 5.696255 2.429155 5.860093 3.777472 4.413887 1.387731 2.810701 6.525692 6.792121 7.929093 1.412341 0.000000 2.469244 9.177002 5.024693 2.433230 6.180990 3.785951 4.801320 2.816460 1.396878 6.908185 7.003849 8.264175 1.400962 2.457284 0.000000 10.111139 3.713531 5.569994 6.166428 2.422119 4.831231 3.761838 6.820315 7.040227 2.804227 1.397729 2.421640 8.799424 8.136408 8.331333 0.000000 10.702878 2.447531 5.437350 6.629485 2.808975 5.194493 4.282218 7.275725 7.561319 2.447752 2.429394 1.412436 9.364235 8.647353 8.899966 1.393477 0.000000 6.397623 5.034828 1.156446 2.460177 2.975960 1.438273 2.441152 3.604035 2.997351 3.083367 4.132214 4.291787 5.045272 4.768109 4.333106 5.084709 5.163830 0.000000 1.448833 11.890616 7.772506 5.077331 8.878562 6.532501 7.433569 4.824775 4.268843 9.621985 9.663128 11.009561 2.420196 3.663216 2.874667 11.032331 11.655920 7.137352 0.000000 6.172232 5.703514 4.548721 2.706256 2.171268 2.119298 1.097289 2.916374 3.853377 3.318189 2.765393 4.509235 4.943452 4.130192 4.850550 4.110314 4.829502 3.433613 7.251303 0.000000 4.467562 6.905502 4.897596 2.169042 4.186074 2.708817 2.909271 1.091152 3.419708 4.724919 5.222148 6.087785 3.403123 2.149403 3.907553 6.468319 6.849677 3.863315 5.780049 2.634430 0.000000 4.610730 7.744553 3.350092 2.164479 4.917582 2.713786 3.825975 3.422763 1.091804 5.587043 5.679147 6.813752 3.395434 3.902491 2.153756 6.877464 7.383618 2.804989 4.938809 4.268546 4.321820 0.000000 8.231538 2.674309 3.076244 4.268548 2.161554 2.961918 2.720030 4.779871 5.350493 1.087011 3.419848 2.171930 6.919849 6.137023 6.604775 3.891161 3.433181 2.731851 9.251852 3.598208 4.354579 5.414095 0.000000 8.441518 5.302796 5.371837 4.842892 2.167156 3.824945 2.687190 5.455713 5.619931 3.417889 1.086075 3.891363 7.197493 6.628882 6.772663 2.157634 3.410290 4.560048 9.321428 2.644160 5.269141 5.568267 4.317661 0.000000 2.496394 9.370034 6.628779 3.427042 6.550936 4.666935 5.147032 2.168386 3.898400 7.178596 7.469137 8.562273 2.165449 1.088077 3.432048 8.794045 9.291171 5.697431 3.944559 4.732212 2.503223 4.990194 6.762835 7.301105 0.000000 2.777773 9.981845 5.559953 3.413099 7.020467 4.651907 5.698147 3.901358 2.153471 7.752098 7.774210 9.070017 2.175641 3.445794 1.084918 9.076280 9.667845 5.018176 2.598515 5.789666 4.992426 2.472329 7.469505 7.499846 4.332523 0.000000 10.828933 4.594140 6.520421 6.998524 3.409450 5.730620 4.632006 7.651069 7.800031 3.894931 2.155413 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5.938478 6.791726 2.852413 5.390112 4.315783 7.286627 7.899268 2.457478 2.450020 1.427806 9.558865 8.677566 9.210917 1.408958 0.000000 6.510277 5.025132 1.198270 2.478095 3.132183 1.441260 2.468784 3.793021 2.855040 3.082417 4.535298 4.444330 5.127490 4.931912 4.258721 5.539531 5.515261 0.000000 1.466111 12.097060 7.718620 5.163956 9.086196 6.625444 7.632814 4.895566 4.304057 9.841244 9.937211 11.257028 2.451844 3.726893 2.894800 11.327652 11.935821 7.147977 0.000000 6.254767 5.878237 4.589921 2.676132 2.146286 2.100189 1.098359 2.630387 4.055586 3.475448 2.539489 4.619762 4.996648 3.958301 5.035180 3.947273 4.800369 3.424038 7.429417 0.000000 4.531260 7.671201 5.338824 2.194539 4.057486 2.790008 2.747172 1.094993 3.435844 5.251092 4.478519 6.489957 3.425809 2.148470 3.917989 5.867284 6.744101 4.172683 5.843236 2.055217 0.000000 4.651305 7.465319 2.832959 2.179476 5.244313 2.739448 4.095861 3.432274 1.095730 5.498819 6.499525 6.880095 3.427403 3.907953 2.161310 7.691034 7.866064 2.489770 4.950739 4.597720 4.352862 0.000000 8.688157 2.655285 2.524134 4.453063 2.188936 2.987534 2.830820 5.475098 5.170567 1.092747 3.452135 2.166070 7.288756 6.808354 6.574315 3.916468 3.440000 2.381507 9.452183 3.892326 5.424668 4.848123 0.000000 8.375525 5.332398 6.017902 4.897504 2.189803 4.021170 2.644222 4.789956 6.255285 3.447748 1.096100 3.937978 7.180590 6.038842 7.272317 2.176357 3.441526 5.021290 9.607492 2.242345 3.984559 6.679454 4.362008 0.000000 2.560660 10.049639 6.950718 3.463882 6.490667 4.731685 5.098435 2.180441 3.906139 7.623189 6.920916 8.919661 2.167094 1.094148 3.433042 8.313193 9.218349 5.914912 4.023673 4.453696 2.488089 5.001701 7.646291 6.326298 0.000000 2.794842 9.880044 5.266152 3.454096 7.282876 4.696211 5.928491 3.917431 2.166076 7.784852 8.363712 9.195406 2.193050 3.451813 1.093814 9.677478 10.057040 4.867430 2.598254 6.058197 5.011606 2.469674 7.236995 8.286125 4.347068 0.000000 10.841887 4.614307 7.295582 7.123647 3.454541 5.971625 4.631883 7.212707 8.413747 3.919572 2.172001 3.445475 9.606117 8.507894 9.562809 1.095697 2.168031 6.573562 12.036048 4.610024 6.434653 8.642191 5.012138 2.503631 8.815315 10.526430 0.000000 12.000790 2.692383 6.863718 7.886327 3.949331 6.476150 5.412373 8.375939 8.979313 3.452059 3.443116 2.190915 10.655602 9.764814 10.299884 2.178988 1.096918 6.532671 13.031963 5.870704 7.808730 8.912033 4.344528 4.345778 10.285391 11.134353 2.499932 0.000000 11.092521 1.016058 4.334549 6.875884 4.068212 5.417932 5.128273 7.894920 7.497900 2.652814 4.834602 2.103390 9.694999 9.235477 8.905746 4.553890 3.374002 4.649617 11.796175 6.108454 7.774929 7.025068 2.430943 5.916170 10.057628 9.476182 5.507777 3.705516 0.000000 12.277516 1.015394 5.926148 8.023055 4.574076 6.531446 5.907893 8.864326 8.828274 3.365974 4.837820 2.105191 10.880925 10.252404 10.230610 4.064350 2.665222 6.040233 13.101256 6.720318 8.557517 8.477067 3.668321 5.919115 10.969305 10.892938 4.775931 2.474399 1.744306 0.000000 2.133728 11.974777 7.425458 5.218509 9.165349 6.624428 7.740319 5.125344 4.231504 9.802935 10.119006 11.222576 2.776690 4.094032 2.882636 11.486569 11.996295 6.976378 1.107238 7.661620 6.108916 4.745893 9.320775 9.882177 4.514212 2.393362 12.255122 13.087500 11.602995 12.986661 0.000000 2.133445 11.995031 7.573264 5.213163 9.073438 6.613191 7.646866 5.127610 4.228783 9.781947 9.954168 11.188540 2.774662 4.097475 2.880337 11.326252 11.895507 7.057324 1.107258 7.494460 6.124030 4.742115 9.366549 9.662438 4.527229 2.392103 12.052932 12.984148 11.673301 12.997062 1.810133 0.000000 2.049270 13.128550 8.805343 6.141696 10.026874 7.621941 8.563797 5.715264 5.369118 10.841203 10.806480 12.252010 3.326880 4.432119 3.966343 12.207905 12.878426 8.209168 1.099663 8.275539 6.580291 6.046786 10.490899 10.405317 4.487824 3.692325 12.868691 13.975083 12.852286 14.128386 1.804893 1.804984 0.000000 1.1294973 0.1399393 0.1251438 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= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8471 LenP2D= 27474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.65D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 206 207 207 207 207 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -801.447442030954 -801.543053542864 -0.095611511910 -801.632295135575 -0.089241592711 -801.008996049565 0.623299086011 -801.637592541409 -0.628596491845 -801.712225924189 -0.074633382780 -801.712886912936 -0.000660988747 -801.713003693819 -0.000116780884 -801.713027965934 -0.000024272115 -801.713036440928 -0.000008474993 -801.713079679482 -0.000043238554 -801.713079892019 -0.000000212537 -801.713079790847 0.000000101172 -801.713079968455 -0.000000177608 -801.713079984629 -0.000000016174 -801.713079984933 -0.000000000304 -801.713079984985 -0.000000000051 -801.713079985001 -0.000000000016 -801.713079985 18 7.985332643660e+02 -4.321500471789e+03 1.493471878974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.80142522e-01 3.94888601e-01 -3.87713996e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009748132 -0.003593978 -0.005341707 0.005507846 0.009472722 0.001388589 -0.023942250 -0.015536521 0.086615588 -0.005737704 -0.001185549 0.000584206 0.012443137 -0.001083012 -0.001802565 0.015466026 -0.004880161 0.015539629 -0.020440133 0.003408558 -0.018289899 -0.005711633 -0.002533813 -0.006273916 -0.002848711 0.002236073 0.006742827 -0.006437925 -0.000735776 0.002799086 -0.000113015 0.004930423 -0.006774754 -0.008259921 -0.016144366 0.004948486 -0.001057412 -0.008159312 -0.010339263 -0.000247490 0.001083137 0.000122988 0.003483885 0.002780916 0.003084934 -0.003807667 0.010464239 -0.004199534 -0.001606685 -0.002673945 0.001729661 0.019193463 0.017389282 -0.081003516 0.006421338 -0.007362624 -0.009693813 0.005162274 0.002891808 0.001564612 -0.002464532 -0.001888792 -0.000869937 -0.001582339 0.001054873 0.001934391 0.002185807 -0.004724194 0.001724493 0.003761886 0.004067889 -0.002954019 0.002831687 -0.001566088 -0.001821541 0.003838144 0.003344299 0.003190329 -0.001924804 0.002852762 -0.001122176 -0.007146370 -0.000748544 0.000619352 0.006932082 -0.008518456 0.002891923 -0.012051076 0.001345080 -0.000827918 0.002009577 0.000782908 0.008775601 0.001253810 0.008785709 0.002317823 0.005140571 0.004444453 0.004740042 0.086615588 0.013919062 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -801.733841355379 -801.734200096958 -0.000358741579 -801.734191467427 0.000008629530 -801.734202782749 -0.000011315322 -801.734149495728 0.000053287022 -801.734145381521 0.000004114206 -801.734149989806 -0.000004608285 -801.734150026103 -0.000000036297 -801.734150085038 -0.000000058935 -801.734150088846 -0.000000003809 -801.734150088912 -0.000000000066 -801.734150088956 -0.000000000044 -801.734150088937 0.000000000019 -801.734150089 13 7.976045691079e+02 -4.284865055934e+03 1.475665869245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800041 -14.013143 -14.008549 -9.971527 -9.956219 -9.954246 -9.948379 -9.948051 -9.926378 -9.925873 -9.922492 -9.915107 -9.913359 -9.912961 -9.910456 -9.907439 -9.905620 -9.900091 -9.897871 -0.975544 -0.842664 -0.837196 -0.790547 -0.771578 -0.741711 -0.698415 -0.686553 -0.670159 -0.664828 -0.634667 -0.598535 -0.565691 -0.552268 -0.539458 -0.534742 -0.492840 -0.481146 -0.475322 -0.451783 -0.437253 -0.433957 -0.418724 -0.418307 -0.406506 -0.390361 -0.384822 -0.378740 -0.374019 -0.358645 -0.356362 -0.344880 -0.344852 -0.331409 -0.322196 -0.319962 -0.315481 -0.300521 -0.290503 -0.287307 -0.285062 -0.280651 -0.253135 -0.234914 -0.222942 -0.186298 -0.174672 -0.097497 -0.045257 -0.029350 -0.021808 -0.013216 -0.006218 0.038092 0.058384 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6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|32 H 1S|2S|33 H 1S|2S 1.13233 0.85936 0.94599 0.90054 0.97398 1.30422 1.15042 0.17204 0.47628 0.34510 1.15902 0.83142 0.80982 0.75851 0.97200 1.18631 0.99921 0.21186 0.51408 0.26406 1.16041 0.82964 0.94743 0.77565 0.83087 0.85580 1.02616 0.22074 0.23160 0.17221 1.17433 0.81387 0.75023 0.45542 0.88654 0.80100 0.91841 -0.12030 0.22918 -0.27888 1.17437 0.81390 0.75593 0.41425 0.90092 0.79779 0.90238 -0.16369 0.11840 -0.24804 1.17429 0.81389 0.74855 0.41919 0.92418 0.83925 0.85991 -0.12769 0.18038 -0.07598 1.17439 0.81380 0.75059 0.62663 0.91936 0.76764 0.91004 0.02051 0.23021 0.17762 1.17437 0.81401 0.75030 0.55683 0.92696 0.76340 0.92460 0.11177 0.24381 0.10691 1.17438 0.81394 0.74956 0.58902 0.91458 0.75444 0.94241 0.04501 0.22941 0.15099 1.17426 0.81397 0.74038 0.59701 0.90076 0.82637 0.91790 0.07299 0.25370 0.22679 1.17436 0.81405 0.74764 0.55953 0.92073 0.80240 0.89455 0.12961 0.25564 0.17949 1.17443 0.81401 0.76736 0.31803 0.92325 0.78510 0.84862 -0.17328 0.13895 -0.07831 1.17448 0.81401 0.77699 0.32326 0.77050 0.80306 0.95247 -0.05086 0.19706 -0.07992 1.17434 0.81407 0.74844 0.55517 0.91470 0.78252 0.93054 0.05600 0.24484 0.15032 1.17431 0.81409 0.74484 0.53827 0.92790 0.80133 0.91045 0.08374 0.28173 0.08936 1.17441 0.81412 0.75429 0.52866 0.92440 0.77934 0.90422 0.00770 0.21581 0.10743 1.17433 0.81413 0.74629 0.55585 0.92505 0.81512 0.88535 0.16160 0.23893 0.11546 1.17462 0.81343 0.78648 0.38346 0.77980 0.80669 0.93123 0.26374 0.20601 0.15601 1.17435 0.81432 0.74858 0.68841 0.83349 0.96624 0.83535 0.15189 0.18790 0.13667 0.51718 0.26826 0.51743 0.25667 0.51381 0.23728 0.51368 0.24209 0.51630 0.25832 0.51146 0.23695 0.51520 0.24161 0.51647 0.26064 0.51486 0.26416 0.49364 0.18905 0.49574 0.19826 0.51143 0.26424 0.51147 0.26472 0.51281 0.24027 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 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.260262 -0.706288 -0.050521 0.370190 0.533799 0.244019 -0.390781 -0.372959 -0.363745 -0.524122 -0.477990 0.481834 0.318957 -0.370948 -0.366006 -0.210376 -0.432117 -0.301460 -0.537200 0.214560 0.225891 0.248913 0.244229 0.225375 0.251593 0.243197 0.222891 0.220983 0.317301 0.305997 0.224327 0.223802 0.246917 0.00000 -7.28381362e-02 2.36046179e-01 -2.57910579e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1851 0.6000 -0.6555 0.9077 -64.5855 -117.8008 -109.3736 4.5119 4.3826 -1.6493 32.6678 -20.5475 -12.1203 4.5119 4.3826 -1.6493 -28.2931 -9.3063 5.2381 1.6395 -18.6452 107.7102 -20.0292 9.9355 14.9192 24.7690 -6727.8971 -288.9749 -1204.1277 40.4425 130.3476 -201.9193 175.7267 20.1384 158.2393 -1691.8976 -1636.0955 -257.4150 -43.2554 4.5554 -61.8354 0 -801.7341501 4.571E-9 5.068E-5 24.2877445,-15.2765901,-9.0111544,3.354486,3.2583909,-1.2262467 C01 [X(C16H14N2O1)] -0.0728381 0.2360462 -0.2579106 @ 0.000069881 0.000011983 -0.000024020 -0.000033812 -0.000080065 -0.000010012 -0.000010485 0.000073851 -0.000164012 0.000050277 -0.000049984 0.000022450 0.000021263 -0.000008002 -0.000068647 -0.000164660 -0.000181272 0.000078921 -0.000033999 0.000063033 -0.000068931 -0.000071790 0.000067740 -0.000016480 0.000025703 0.000056287 0.000027605 0.000075445 0.000069056 -0.000003667 0.000010472 0.000052160 -0.000007916 -0.000067780 0.000003402 0.000088302 -0.000121307 -0.000024228 0.000003029 0.000107153 0.000012330 -0.000018243 0.000034823 -0.000040865 0.000026345 -0.000013326 -0.000042019 -0.000006696 0.000027891 0.000009654 -0.000040547 0.000093091 -0.000002446 0.000145505 -0.000014958 0.000001030 0.000023120 0.000002627 0.000015972 0.000024892 0.000028969 -0.000016891 0.000025723 -0.000010199 -0.000002985 -0.000017039 0.000013734 -0.000016353 -0.000013675 -0.000013502 -0.000021507 0.000018668 -0.000008977 -0.000001394 0.000011926 -0.000016461 0.000008720 -0.000021230 -0.000012072 -0.000002271 0.000007399 0.000019377 -0.000007788 -0.000012683 -0.000011652 -0.000005757 -0.000030980 0.000024139 0.000058185 0.000037516 0.000017920 0.000024564 -0.000007247 0.000009290 -0.000020883 -0.000010630 -0.000027074 -0.000003261 0.000001254 236.18399999999986 AuxInfo=1/0/N:19,16,11,17,8,9,14,15,7,10,18,5,4,6,12,13,3,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.1/rA:33ONN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s5;s5;s2s10;s1;s8s13;s9s13;s11;s12s16;s3s6;s1;s7;s8;s9;s10;s11;s14;s15;s16;s17;s2;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000229618 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.18399999999986 0 1 AuxInfo=1/0/N:19,16,11,17,8,9,14,15,7,10,18,5,4,6,12,13,3,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.1/rA:33ONN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s5;s5;s2s10;s1;s8s13;s9s13;s11;s12s16;s3s6;s1;s7;s8;s9;s10;s11;s14;s15;s16;s17;s2;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4755.inp" -scrdir="/scratch/" chk=000229618-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 000229618 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000185 0.000058 0.045211 0.012531 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.852565e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1209.8604524784 218 512 218 66 66 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 33 33 33 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 0 236.18399999999986 AuxInfo=1/0/N:19,16,11,17,8,9,14,15,7,10,18,5,4,6,12,13,3,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.1/rA:33ONN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s5;s5;s2s10;s1;s8s13;s9s13;s11;s12s16;s3s6;s1;s7;s8;s9;s10;s11;s14;s15;s16;s17;s2;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.291819 0.000000 7.265358 4.931566 0.000000 4.254987 7.038107 3.523466 0.000000 8.059256 3.745697 3.966339 3.951449 0.000000 5.747110 5.548240 2.638928 1.492355 2.609135 0.000000 6.592929 5.003828 3.583746 2.531496 1.466467 1.386380 0.000000 3.681748 7.922740 4.891558 1.427318 4.471692 2.553465 3.027335 0.000000 3.758701 7.819145 3.536222 1.420573 5.124302 2.530595 3.793592 2.433663 0.000000 8.948276 2.440909 3.501105 4.704456 1.422010 3.219666 2.563323 5.505400 5.646886 0.000000 8.790827 4.236299 5.396013 4.958169 1.430895 3.810786 2.460235 5.145496 6.244738 2.454019 0.000000 10.344938 1.394421 4.684148 6.112613 2.474767 4.633746 3.850806 6.845801 7.063596 1.420429 2.841878 0.000000 1.400126 9.893577 5.929933 2.858388 6.707203 4.350576 5.243452 2.445313 2.441705 7.558243 7.511601 8.959940 0.000000 2.383162 9.301815 5.928792 2.466868 5.867338 3.840716 4.419622 1.401637 2.812290 6.892582 6.488503 8.242821 1.419505 0.000000 2.498008 9.222802 4.873099 2.474597 6.391818 3.836327 4.989420 2.823818 1.410333 7.016815 7.405510 8.435526 1.416096 2.450908 0.000000 10.195310 3.731018 6.218865 6.295760 2.462575 5.048183 3.766942 6.545128 7.536806 2.823877 1.408381 2.455063 8.906754 7.893705 8.748133 0.000000 10.905473 2.450033 5.938478 6.791726 2.852413 5.390113 4.315784 7.286627 7.899268 2.457477 2.450020 1.427806 9.558865 8.677566 9.210917 1.408958 0.000000 6.510277 5.025133 1.198270 2.478095 3.132182 1.441260 2.468784 3.793021 2.855040 3.082417 4.535298 4.444330 5.127491 4.931912 4.258721 5.539531 5.515261 0.000000 1.466111 12.097060 7.718621 5.163956 9.086196 6.625443 7.632813 4.895566 4.304058 9.841245 9.937211 11.257028 2.451844 3.726893 2.894800 11.327652 11.935821 7.147978 0.000000 6.254767 5.878237 4.589921 2.676132 2.146286 2.100189 1.098358 2.630387 4.055586 3.475448 2.539489 4.619762 4.996649 3.958300 5.035180 3.947273 4.800369 3.424038 7.429417 0.000000 4.531260 7.671201 5.338824 2.194539 4.057487 2.790008 2.747171 1.094993 3.435844 5.251092 4.478520 6.489957 3.425808 2.148470 3.917989 5.867284 6.744101 4.172683 5.843236 2.055218 0.000000 4.651305 7.465320 2.832959 2.179476 5.244314 2.739448 4.095861 3.432274 1.095729 5.498820 6.499526 6.880095 3.427403 3.907954 2.161310 7.691035 7.866064 2.489770 4.950740 4.597721 4.352862 0.000000 8.688157 2.655286 2.524133 4.453063 2.188936 2.987534 2.830820 5.475097 5.170566 1.092748 3.452135 2.166071 7.288755 6.808354 6.574315 3.916469 3.440001 2.381507 9.452182 3.892327 5.424668 4.848123 0.000000 8.375524 5.332399 6.017902 4.897503 2.189803 4.021170 2.644222 4.789956 6.255284 3.447748 1.096101 3.937978 7.180589 6.038840 7.272316 2.176357 3.441526 5.021289 9.607491 2.242344 3.984559 6.679455 4.362009 0.000000 2.560659 10.049639 6.950718 3.463882 6.490667 4.731685 5.098434 2.180441 3.906140 7.623189 6.920917 8.919661 2.167093 1.094148 3.433041 8.313194 9.218350 5.914912 4.023672 4.453697 2.488089 5.001701 7.646291 6.326298 0.000000 2.794842 9.880045 5.266153 3.454096 7.282876 4.696210 5.928491 3.917431 2.166076 7.784852 8.363712 9.195405 2.193050 3.451813 1.093814 9.677478 10.057041 4.867430 2.598254 6.058197 5.011606 2.469674 7.236995 8.286125 4.347067 0.000000 10.841887 4.614307 7.295582 7.123647 3.454541 5.971625 4.631883 7.212707 8.413747 3.919571 2.172001 3.445476 9.606117 8.507894 9.562809 1.095697 2.168031 6.573562 12.036048 4.610024 6.434654 8.642191 5.012138 2.503632 8.815316 10.526430 0.000000 12.000789 2.692383 6.863718 7.886327 3.949331 6.476150 5.412374 8.375938 8.979313 3.452059 3.443116 2.190915 10.655603 9.764814 10.299884 2.178987 1.096918 6.532671 13.031963 5.870704 7.808731 8.912033 4.344528 4.345778 10.285392 11.134353 2.499932 0.000000 11.092520 1.016058 4.334548 6.875884 4.068212 5.417933 5.128273 7.894920 7.497899 2.652813 4.834601 2.103389 9.694999 9.235477 8.905745 4.553890 3.374001 4.649617 11.796175 6.108454 7.774929 7.025068 2.430943 5.916170 10.057628 9.476182 5.507777 3.705516 0.000000 12.277515 1.015393 5.926148 8.023054 4.574075 6.531446 5.907894 8.864325 8.828273 3.365973 4.837820 2.105191 10.880924 10.252403 10.230609 4.064349 2.665221 6.040232 13.101256 6.720317 8.557517 8.477067 3.668322 5.919114 10.969304 10.892938 4.775931 2.474399 1.744306 0.000000 2.133729 11.974777 7.425458 5.218509 9.165349 6.624428 7.740318 5.125344 4.231504 9.802935 10.119006 11.222576 2.776689 4.094032 2.882636 11.486569 11.996295 6.976378 1.107239 7.661620 6.108916 4.745893 9.320775 9.882176 4.514211 2.393362 12.255122 13.087500 11.602995 12.986660 0.000000 2.133445 11.995032 7.573264 5.213163 9.073438 6.613191 7.646865 5.127610 4.228783 9.781947 9.954168 11.188539 2.774662 4.097475 2.880337 11.326252 11.895507 7.057324 1.107257 7.494460 6.124030 4.742115 9.366548 9.662437 4.527228 2.392102 12.052932 12.984148 11.673301 12.997061 1.810134 0.000000 2.049270 13.128550 8.805343 6.141696 10.026874 7.621941 8.563796 5.715264 5.369118 10.841203 10.806480 12.252010 3.326880 4.432119 3.966343 12.207905 12.878426 8.209168 1.099662 8.275539 6.580290 6.046786 10.490898 10.405317 4.487823 3.692324 12.868691 13.975083 12.852286 14.128385 1.804892 1.804984 0.000000 C16H14N2O 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 0 236.18399999999986 AuxInfo=1/0/N:19,16,11,17,8,9,14,15,7,10,18,5,4,6,12,13,3,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.1/rA:33ONN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s4;s5;s5;s2s10;s1;s8s13;s9s13;s11;s12s16;s3s6;s1;s7;s8;s9;s10;s11;s14;s15;s16;s17;s2;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1294973 0.1399393 0.1251438 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= 10153 NPrTT= 52444 LenC2= 8471 LenP2D= 27474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.65D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 206 206 206 207 207 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -801.487799238663 -801.575263249275 -0.087464010612 -801.641623667976 -0.066360418700 -801.059096086799 0.582527581176 -801.671942374521 -0.612846287722 -801.731042121274 -0.059099746753 -801.733869088167 -0.002826966892 -801.734090455408 -0.000221367241 -801.734119892192 -0.000029436784 -801.734130293164 -0.000010400972 -801.734166894842 -0.000036601677 -801.734166751226 0.000000143615 -801.734167070978 -0.000000319751 -801.734167116218 -0.000000045240 -801.734167170941 -0.000000054723 -801.734167173073 -0.000000002132 -801.734167173210 -0.000000000137 -801.734167173199 0.000000000011 -801.734167173227 -0.000000000028 -801.734167173 19 7.976045275897e+02 -4.284864991004e+03 1.475665843762e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185784. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.00D-14 1.00D-09 XBig12= 1.61D+03 2.64D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.00D-14 1.00D-09 XBig12= 2.63D+02 3.66D+00. 99 vectors produced by pass 2 Test12= 1.00D-14 1.00D-09 XBig12= 2.20D+00 1.39D-01. 99 vectors produced by pass 3 Test12= 1.00D-14 1.00D-09 XBig12= 1.99D-03 4.89D-03. 76 vectors produced by pass 4 Test12= 1.00D-14 1.00D-09 XBig12= 2.91D-07 1.24D-04. 17 vectors produced by pass 5 Test12= 1.00D-14 1.00D-09 XBig12= 4.38D-11 1.32D-06. 2 vectors produced by pass 6 Test12= 1.00D-14 1.00D-09 XBig12= 3.74D-15 4.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 491 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 419.183 -15.958 204.818 0.113 1.049 82.651 777.887 -63.977 498.383 4.548 2.281 126.917 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2202.800S Fri Jan 5 07:43:14 2018 -18.80004 -14.01314 -14.00855 -9.97153 -9.95622 -9.95425 -9.94838 -9.94805 -9.92637 -9.92588 -9.92249 -9.91511 -9.91336 -9.91296 -9.91046 -9.90744 -9.90562 -9.90009 -9.89787 -0.97554 -0.84266 -0.83719 -0.79055 -0.77158 -0.74171 -0.69841 -0.68656 -0.67016 -0.66483 -0.63467 -0.59853 -0.56570 -0.55227 -0.53946 -0.53474 -0.49284 -0.48115 -0.47532 -0.45178 -0.43725 -0.43396 -0.41872 -0.41830 -0.40651 -0.39036 -0.38482 -0.37874 -0.37402 -0.35864 -0.35636 -0.34488 -0.34485 -0.33141 -0.32220 -0.31996 -0.31548 -0.30052 -0.29050 -0.28731 -0.28506 -0.28065 -0.25313 -0.23492 -0.22294 -0.18630 -0.17467 -0.09750 -0.04526 -0.02935 -0.02181 -0.01322 -0.00622 0.03810 0.05838 0.06578 0.08537 0.08755 0.09422 0.10144 0.10502 0.10717 0.12051 0.12675 0.13732 0.14200 0.14928 0.15574 0.16365 0.16696 0.17072 0.18420 0.19128 0.19442 0.20556 0.21128 0.22330 0.22613 0.23267 0.23900 0.25391 0.25665 0.26480 0.27088 0.27491 0.28204 0.28766 0.29173 0.29621 0.29878 0.31012 0.31863 0.32210 0.33212 0.33987 0.34562 0.35240 0.35590 0.35829 0.36459 0.37117 0.37947 0.38093 0.38908 0.39172 0.39585 0.39867 0.40116 0.40759 0.41443 0.41874 0.42261 0.42937 0.43008 0.44111 0.44881 0.46193 0.47183 0.48168 0.49030 0.50218 0.50709 0.52865 0.54064 0.54483 0.55137 0.57265 0.58145 0.60182 0.61530 0.62602 0.62954 0.63640 0.64050 0.64813 0.67328 0.67717 0.69294 0.72886 0.74102 0.75243 0.77009 0.77889 0.79774 0.81943 0.85180 0.86192 0.86566 0.90535 0.91867 0.93611 0.94341 0.95086 0.98010 0.98918 1.00990 1.03522 1.04079 1.04685 1.04914 1.06557 1.08546 1.09174 1.09817 1.13074 1.13907 1.17765 1.18434 1.20180 1.21166 1.24948 1.28915 1.31308 1.34182 1.37424 1.39336 1.43785 1.46402 1.48046 1.77450 22.25371 22.40525 22.49453 22.50674 22.55462 22.56177 22.57593 22.60076 22.63996 22.65512 22.70356 22.70876 22.72112 22.76248 22.78403 22.79200 31.49417 31.50620 41.54957 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 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.260276 -0.706265 -0.050526 0.370066 0.533914 0.244054 -0.390768 -0.372981 -0.363636 -0.524131 -0.478044 0.481747 0.318795 -0.370851 -0.365931 -0.210368 -0.432141 -0.301433 -0.537130 0.214543 0.225888 0.248887 0.244259 0.225386 0.251571 0.243179 0.222886 0.221009 0.317298 0.306001 0.224301 0.223791 0.246904 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 O N N C C C C C C C C C C C C C C C C -0.260276 -0.082966 -0.050526 0.370066 0.533914 0.244054 -0.176225 -0.147093 -0.114749 -0.279872 -0.252657 0.481747 0.318795 -0.119280 -0.122752 0.012518 -0.211132 -0.301433 0.157866 0.00000 5.72888219e-02 -3.18498129e-01 1.51091737e-01 4.19182696e+02 -1.59578509e+01 2.04817702e+02 1.12923835e-01 1.04901233e+00 8.26508704e+01 -2.5841 -0.0007 -0.0006 -0.0004 2.9285 3.4365 22.8299 29.1885 55.2321 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8132 29.1866 55.2304 64.9347 90.1350 130.0164 140.7092 160.2883 196.3489 214.9032 217.9676 251.8222 285.6499 312.3256 351.2712 367.7931 373.1325 399.4436 410.3930 412.0912 428.2736 453.4231 496.5744 516.2784 526.8417 567.0557 603.0734 616.5261 633.1868 656.0555 690.5940 734.4719 743.7270 754.2733 786.3778 793.8801 814.5277 835.5607 866.3048 881.6982 929.7404 938.6525 947.5305 961.4347 968.1434 979.5805 985.6462 994.0196 1011.6894 1056.4900 1107.7294 1112.9945 1123.9693 1159.2712 1183.8222 1187.2295 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