Gaussian 09 GINC-KIMIK2123 CBGUSER 000034854 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.11859999999996 0 1 AuxInfo=1/0/N:15,13,14,11,12,6,8,10,7,9,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1/rA:25OO1O1NNCC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;;s5;s2s4s6;s1;s3s4s5;s8;s10;s10;s11;s12;s13s14;s6;s6;s8;s8;s5;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2438.inp" -scrdir="/scratch/" chk=000034854.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000034854 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 5 5 5 6 6 6 8 8 8 10 10 11 11 12 12 13 13 14 14 15 4 8 7 9 7 9 6 9 20 7 16 17 10 18 19 11 12 13 21 14 22 15 23 15 24 25 1.4125 1.4223 1.2219 1.2228 1.3583 1.3624 1.4446 1.4019 1.0151 1.5175 1.0912 1.0911 1.4915 1.0979 1.0977 1.3949 1.395 1.3948 1.0868 1.3948 1.0868 1.3947 1.086 1.3949 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 7 6 6 9 5 5 5 7 7 16 2 2 4 1 1 1 10 10 18 3 3 4 8 8 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 7 9 9 9 20 20 7 16 17 16 17 17 4 6 6 10 18 19 18 19 19 4 5 5 11 12 12 13 21 21 14 22 22 15 23 23 15 24 24 14 25 25 108.1312 123.2253 123.0862 113.6738 112.2533 124.0801 123.6628 101.1652 109.6399 109.6459 111.5085 111.5045 112.7523 128.3235 124.4987 107.1667 109.3944 110.1426 110.1837 109.9504 109.9319 107.2144 128.1205 126.2542 105.622 120.001 120.007 119.9919 120.0095 120.6923 119.2981 119.9945 120.6975 119.3079 119.9992 120.0105 119.9902 120.0073 120.001 119.9917 119.9975 120.0043 119.9981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 4 4 4 1 1 9 9 1 1 7 7 9 9 9 20 20 20 6 6 20 20 5 5 16 16 17 17 1 1 18 18 19 19 8 8 12 12 8 8 11 11 10 10 21 21 10 10 22 22 11 11 23 23 12 12 24 24 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 8 8 8 7 7 7 7 9 9 9 9 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 7 9 10 18 19 2 6 2 6 3 5 3 5 7 16 17 7 16 17 3 4 3 4 2 4 2 4 2 4 11 12 11 12 11 12 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13 25 90.0048 -91.4782 179.9965 59.0374 -59.0414 1.1729 -177.6465 -177.4704 3.7102 -1.1955 178.1796 177.45 -3.1749 0.7684 -117.0864 118.6213 -178.5326 63.6125 -60.6798 -179.3191 1.2905 -0.0146 -179.405 178.5551 -2.5687 -64.9566 113.9196 62.0614 -119.0624 -89.9808 90.0008 31.0948 -148.9235 148.9043 -31.1141 179.9935 0.1254 0.0119 -179.8562 -179.9888 -0.1204 -0.0072 179.8613 -0.013 -179.963 179.857 -0.0931 0.0036 179.9594 -179.8667 0.0892 0.0093 -179.9748 179.9594 -0.0247 -0.0046 179.9795 -179.9605 0.0237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5499 LenP2D= 18641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.93D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00269 0.00374 0.00933 0.01070 0.01578 0.01681 0.01725 0.01941 0.02143 0.02158 0.02158 0.02167 0.02181 0.02282 0.02315 0.02572 0.04068 0.05471 0.05942 0.06992 0.07075 0.08717 0.10205 0.10904 0.13892 0.15612 0.15935 0.15959 0.15990 0.16003 0.16042 0.18713 0.21483 0.21852 0.22036 0.22549 0.23111 0.23625 0.24125 0.24559 0.25773 0.26757 0.29194 0.29827 0.31485 0.33992 0.34483 0.34621 0.34813 0.35129 0.35235 0.35252 0.35276 0.35299 0.35768 0.39069 0.42242 0.42515 0.43148 0.45227 0.45474 0.46359 0.46483 0.47075 0.48360 0.51477 0.91445 0.95769 RFO step: Lambda=-2.96390530D-08. 1 2 3 0.00186622 0.00000187 0.00000000 0.00000069 0.00000010 0.00000010 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 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 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 2.67262 2.89075 2.36151 2.36340 2.65119 2.73477 2.77910 2.62219 1.92310 2.92500 2.08870 2.08911 2.84430 2.08769 2.08653 2.68342 2.67600 2.66547 2.07230 2.67172 2.07278 2.67655 2.07042 2.67118 2.07032 2.07102 1.93547 2.17684 2.09917 1.99622 1.97822 2.18541 2.11956 1.80812 1.96819 1.96915 1.91085 1.90811 1.89689 2.23979 2.22359 1.81980 1.85891 1.86503 1.87784 1.95612 1.97122 1.92844 2.19821 2.26242 1.82237 2.08530 2.11045 2.08743 2.09538 2.07922 2.10846 2.09951 2.08960 2.09407 2.09737 2.09221 2.09360 2.09329 2.09390 2.09598 2.09332 2.09525 2.09460 1.74839 -1.56081 2.66689 0.57315 -1.49809 -0.15896 2.98655 3.14148 0.00380 0.16255 -2.99818 -3.13015 -0.00770 -0.00646 -2.07072 2.05502 3.13329 1.06903 -1.08842 3.13005 0.00857 -0.00978 -3.13125 -3.13630 0.00142 -1.03272 2.10501 1.04351 -2.10195 -1.15686 1.98592 0.87692 -2.26349 3.06878 -0.07163 -3.13433 0.02463 0.00609 -3.11813 3.12830 -0.01651 -0.01211 3.12627 0.00348 -3.13865 3.12740 -0.01472 0.00853 -3.13818 -3.12983 0.00664 -0.00710 3.13827 3.13503 -0.00279 0.00110 3.13892 -3.13537 0.00245 -0.00006 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 -0.00001 0.00000 0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00002 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 0.00009 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00007 0.00003 -0.00003 -0.00002 -0.00001 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00011 -0.00156 -0.00159 -0.00155 0.00006 0.00003 -0.00006 -0.00009 -0.00010 -0.00016 0.00001 -0.00005 -0.00022 -0.00024 -0.00022 0.00032 0.00030 0.00032 0.00012 0.00017 -0.00040 -0.00034 0.00015 0.00018 0.00017 0.00019 0.00014 0.00017 0.00000 0.00005 0.00007 0.00012 0.00000 0.00004 0.00004 0.00007 0.00000 0.00002 -0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00003 -0.00021 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00007 0.00004 0.00000 -0.00006 -0.00003 0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00004 0.00000 0.00003 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00007 -0.00022 0.00014 0.00001 0.00004 -0.00002 -0.00002 -0.00006 0.00002 -0.00008 0.00015 -0.00006 0.00002 -0.00013 0.00007 0.00006 0.00022 -0.00015 -0.00011 -0.00006 0.00016 -0.00007 0.00000 0.00005 -0.00005 0.00010 -0.00009 -0.00001 -0.00002 0.00004 -0.00001 0.00003 -0.00001 -0.00002 0.00004 -0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00004 0.00162 0.00104 -0.00079 -0.00075 -0.00054 -0.00019 -0.00021 0.00035 0.00033 0.00008 0.00019 -0.00046 -0.00036 -0.00004 -0.00020 -0.00019 -0.00019 -0.00034 -0.00033 0.00034 0.00023 0.00047 0.00037 -0.00019 -0.00017 -0.00012 -0.00010 -0.00003 -0.00001 0.00048 0.00104 0.00040 0.00096 0.00039 0.00095 0.00075 0.00055 0.00020 -0.00001 -0.00068 -0.00079 -0.00012 -0.00023 -0.00008 -0.00005 0.00013 0.00016 -0.00007 -0.00010 0.00003 0.00001 -0.00012 0.00008 -0.00015 0.00005 0.00019 0.00000 0.00022 0.00002 -0.00028 0.00002 0.00000 -0.00001 0.00002 0.00004 0.00005 0.00002 0.00000 -0.00008 -0.00003 0.00003 -0.00003 -0.00002 0.00002 -0.00004 0.00000 0.00004 0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00016 -0.00022 0.00017 -0.00001 0.00005 -0.00002 -0.00003 -0.00004 0.00003 -0.00008 0.00015 -0.00006 0.00000 -0.00014 0.00009 0.00005 0.00029 -0.00012 -0.00014 -0.00008 0.00015 -0.00011 0.00000 0.00006 -0.00005 0.00011 -0.00013 0.00001 -0.00005 0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00005 -0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00004 0.00161 0.00115 -0.00235 -0.00235 -0.00209 -0.00013 -0.00017 0.00029 0.00024 -0.00002 0.00003 -0.00045 -0.00040 -0.00027 -0.00044 -0.00041 0.00013 -0.00004 -0.00001 0.00046 0.00040 0.00007 0.00002 -0.00004 0.00001 0.00005 0.00010 0.00011 0.00016 0.00049 0.00109 0.00047 0.00108 0.00038 0.00099 0.00079 0.00062 0.00019 0.00002 -0.00072 -0.00083 -0.00012 -0.00023 -0.00008 -0.00007 0.00010 0.00011 -0.00007 -0.00010 0.00004 0.00001 -0.00011 0.00005 -0.00012 0.00004 0.00019 0.00002 0.00021 0.00005 2.67234 2.89077 2.36152 2.36339 2.65121 2.73481 2.77915 2.62222 1.92310 2.92492 2.08867 2.08914 2.84427 2.08767 2.08654 2.68338 2.67600 2.66550 2.07231 2.67175 2.07277 2.67651 2.07043 2.67119 2.07032 2.07102 1.93563 2.17662 2.09934 1.99621 1.97827 2.18539 2.11953 1.80808 1.96822 1.96907 1.91100 1.90805 1.89690 2.23964 2.22368 1.81985 1.85920 1.86491 1.87770 1.95604 1.97138 1.92833 2.19820 2.26248 1.82232 2.08542 2.11033 2.08744 2.09533 2.07924 2.10848 2.09953 2.08959 2.09406 2.09743 2.09216 2.09360 2.09327 2.09392 2.09599 2.09330 2.09523 2.09464 1.75000 -1.55966 2.66453 0.57080 -1.50017 -0.15909 2.98638 -3.14142 0.00404 0.16253 -2.99815 -3.13060 -0.00810 -0.00673 -2.07116 2.05461 3.13342 1.06898 -1.08843 3.13050 0.00898 -0.00970 -3.13123 -3.13634 0.00143 -1.03267 2.10510 1.04362 -2.10180 -1.15637 1.98701 0.87739 -2.26242 3.06916 -0.07064 -3.13354 0.02525 0.00628 -3.11811 3.12757 -0.01734 -0.01223 3.12604 0.00340 -3.13871 3.12750 -0.01461 0.00846 -3.13827 -3.12980 0.00665 -0.00721 3.13832 3.13490 -0.00275 0.00129 3.13894 -3.13516 0.00250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000009 0.005441 0.001866 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.373292e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 4 4 5 5 5 6 6 6 8 8 8 10 10 11 11 12 12 13 13 14 14 15 4 8 7 9 7 9 6 9 20 7 16 17 10 18 19 11 12 13 21 14 22 15 23 15 24 25 1.4143 1.5297 1.2497 1.2507 1.403 1.4472 1.4706 1.3876 1.0177 1.5478 1.1053 1.1055 1.5051 1.1048 1.1041 1.42 1.4161 1.4105 1.0966 1.4138 1.0969 1.4164 1.0956 1.4135 1.0956 1.0959 -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 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 4 1 1 7 6 6 9 5 5 5 7 7 16 2 2 4 1 1 1 10 10 18 3 3 4 8 8 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 7 9 9 9 20 20 7 16 17 16 17 17 4 6 6 10 18 19 18 19 19 4 5 5 11 12 12 13 21 21 14 22 22 15 23 23 15 24 24 14 25 25 110.8941 124.724 120.2738 114.3749 113.3436 125.2145 121.4417 103.5979 112.7688 112.8241 109.4835 109.3267 108.684 128.3304 127.4022 104.267 106.5074 106.8586 107.5921 112.0777 112.9427 110.4913 125.9481 129.627 104.4143 119.4791 120.92 119.6008 120.0562 119.1306 120.8056 120.293 119.7251 119.9816 120.1707 119.8748 119.9545 119.9369 119.9714 120.0911 119.9386 120.0492 120.0119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 4 4 4 1 1 9 9 1 1 7 7 9 9 9 20 20 20 6 6 20 20 5 5 16 16 17 17 1 1 18 18 19 19 8 8 12 12 8 8 11 11 10 10 21 21 10 10 22 22 11 11 23 23 12 12 24 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 8 8 8 7 7 7 7 9 9 9 9 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 7 9 10 18 19 2 6 2 6 3 5 3 5 7 16 17 7 16 17 3 4 3 4 2 4 2 4 2 4 11 12 11 12 11 12 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13 100.1755 -89.4279 152.8014 32.839 -85.8342 -9.1077 171.1168 -180.0067 0.2177 9.3135 -171.7832 -179.3444 -0.441 -0.37 -118.6434 117.7437 179.5242 61.2508 -62.3621 179.3385 0.4912 -0.5601 -179.4074 -179.6969 0.0814 -59.1704 120.608 59.7885 -120.4331 -66.2831 113.7848 50.2436 -129.6885 175.8283 -4.1038 -179.5841 1.4114 0.3489 -178.6556 179.2383 -0.946 -0.6937 179.122 0.1996 -179.8311 179.1871 -0.8436 0.489 -179.8042 -179.3263 0.3805 -0.4068 179.8095 179.624 -0.1598 0.0628 179.8467 -179.6436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11859999999996 AuxInfo=1/0/N:15,13,14,11,12,6,8,10,7,9,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1/rA:25OO1O1NNCC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;;s5;s2s4s6;s1;s3s4s5;s8;s10;s10;s11;s12;s13s14;s6;s6;s8;s8;s5;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.898630 0.000000 2.896875 4.593308 0.000000 1.412499 2.323027 2.325529 0.000000 3.566824 3.474673 2.342645 2.202257 0.000000 3.684986 2.428278 3.540721 2.316163 1.444634 0.000000 2.437745 1.221929 3.457384 1.358287 2.288862 1.517532 0.000000 1.422291 3.470667 3.491349 2.295307 4.215627 4.317458 3.142445 0.000000 2.439714 3.457950 1.222802 1.362369 1.401879 2.363498 2.277508 3.156492 0.000000 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4.099842 5.709237 6.362628 5.409539 2.526937 4.330261 1.420002 0.000000 3.489884 5.753262 5.525382 4.783687 6.860985 7.029831 5.703776 2.541872 5.628083 1.416077 2.451162 0.000000 4.319434 7.257340 4.972871 5.463210 7.047963 7.735683 6.762408 3.824521 5.661050 2.451988 1.410504 2.825958 0.000000 4.659141 7.089948 6.418871 5.998370 8.013292 8.297748 7.005296 3.838646 6.709874 2.454368 2.830726 1.413814 2.450004 0.000000 4.995492 7.750317 6.189516 6.282770 8.094931 8.607028 7.462400 4.338594 6.724556 2.833552 2.450247 2.447773 1.416367 1.413530 0.000000 4.430926 2.858247 4.307999 3.081395 2.154674 1.105294 2.181453 5.037261 3.146506 6.475418 7.004467 7.523247 8.406495 8.847468 9.237467 0.000000 4.354648 2.859236 4.308132 3.078822 2.155513 1.105510 2.179587 5.433478 3.141512 6.711043 7.106943 7.769472 8.435385 9.005842 9.301633 1.796303 0.000000 2.130902 4.075956 2.988177 2.461682 3.991003 4.369532 3.485899 1.104756 2.912998 2.176215 2.795987 3.335315 4.147027 4.530638 4.854761 4.694291 5.340429 0.000000 2.140127 3.431672 4.397466 2.873698 4.900258 4.760161 3.431111 1.104143 3.982620 2.186371 3.465387 2.671722 4.635956 4.081418 4.882733 5.059799 5.591517 1.814839 0.000000 4.501274 4.557859 2.717779 3.216301 1.017661 2.219103 3.364417 5.272480 2.105774 6.376962 6.343482 7.700198 7.636849 8.799622 8.772856 2.662928 2.669305 4.735758 5.820673 0.000000 2.918710 5.829295 2.800184 3.681263 4.951128 5.797145 5.070168 2.717607 3.574150 2.176019 1.096614 3.439749 2.185493 3.927180 3.449139 6.469827 6.536690 2.674870 3.797269 5.478099 0.000000 3.731730 5.453855 6.087425 4.943681 7.093668 7.044019 5.626532 2.754315 5.982947 2.179154 3.444773 1.096867 3.922778 2.179883 3.441709 7.442981 7.771516 3.616320 2.421508 7.995534 4.343400 0.000000 5.045211 8.033392 5.174722 6.069116 7.414492 8.256438 7.425018 4.700254 6.040268 3.444371 2.174725 3.921567 1.095620 3.442369 2.180859 8.967722 8.922777 4.884861 5.599763 7.889269 2.517897 5.018370 0.000000 5.553885 7.760960 7.482643 6.905826 8.985548 9.171609 7.812008 4.718516 7.712518 3.445941 3.926288 2.178696 3.443696 1.095565 2.179726 9.688811 9.860393 5.454086 4.770103 9.804078 5.022718 2.509258 4.348627 0.000000 6.052208 8.812668 7.132154 7.342510 9.115769 9.665898 8.532070 5.434516 7.736331 3.929490 3.442526 3.441115 2.182141 2.179185 1.095939 10.316184 10.338092 5.929250 5.959917 9.762494 4.355515 4.347313 2.512209 2.510987 0.000000 1.4682771 0.2996540 0.2552878 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5487 LenP2D= 18528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.07D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -720.944023647461 -720.607733136911 0.336290510550 -721.077024132139 -0.469290995228 -721.278856500157 -0.201832368018 -721.278123463592 0.000733036565 -721.280126559850 -0.002003096258 -721.284347567063 -0.004221007213 -721.284382307261 -0.000034740198 -721.284386174173 -0.000003866912 -721.284308588188 0.000077585985 -721.284308725286 -0.000000137098 -721.284308824904 -0.000000099618 -721.284308939295 -0.000000114391 -721.284308955054 -0.000000015758 -721.284308955730 -0.000000000676 -721.284308955787 -0.000000000057 -721.284308955810 -0.000000000023 -721.284308956 17 7.191562198501e+02 -3.579441814719e+03 1.192076459907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248080. IVT= 107680 IEndB= 107680 NGot= 4160749568 MDV= 4055001509 LenX= 4055001509 LenY= 4054972168 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.36867861e-01 9.46068008e-02 -1.01446998e+00 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.018876678 -0.001907160 0.040153953 -0.019843676 0.044820534 0.005020252 -0.018705455 -0.042466434 0.004509903 -0.030010272 0.017261928 0.009533006 -0.001804554 -0.014033433 0.000828445 0.005597614 -0.014688899 0.001388238 0.022272946 0.016629943 -0.007599622 -0.019268637 0.000074601 -0.042867044 0.046795911 -0.024904044 -0.012651682 0.012541344 0.000058411 0.000335917 -0.000426926 -0.011655449 -0.000081386 -0.000403306 0.011557092 0.000197100 -0.004964783 -0.010658391 0.001009683 -0.005102792 0.010686656 0.001285471 -0.012338231 0.000102508 0.002694001 0.002645320 0.012110326 -0.005005217 0.004895362 0.011959772 0.002297439 0.002610636 -0.007027372 -0.001924565 0.002596104 0.007181327 -0.001795274 -0.002910639 -0.004958177 0.001534264 0.004924559 -0.004580680 -0.000720707 0.004881856 0.004572829 -0.000634940 -0.003128727 -0.005681728 0.000521572 -0.003096136 0.005557299 0.000639444 -0.006634195 -0.000011462 0.001331748 0.046795911 0.014568541 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -721.306474715780 -721.306517486350 -0.000042770570 -721.306517271155 0.000000215195 -721.306517665776 -0.000000394621 -721.306517738732 -0.000000072956 -721.306517744020 -0.000000005287 -721.306517744131 -0.000000000111 -721.306517744218 -0.000000000087 -721.306517744203 0.000000000015 -721.306517744 9 7.179897371370e+02 -3.551013942400e+03 1.178802626527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248080. IVT= 107680 IEndB= 107680 NGot= 4160749568 MDV= 4055001509 LenX= 4055001509 LenY= 4054972168 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 -18.827390 -18.767981 -18.763730 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5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13267 0.85893 0.97319 0.96010 0.84517 1.37961 1.09465 0.15752 0.44233 0.34496 1.13255 0.85913 0.98082 0.84590 1.31033 1.03604 1.02355 0.43776 0.20983 0.36187 1.13253 0.85917 0.97669 0.84703 1.19296 1.11843 1.06797 0.35977 0.29337 0.38779 1.15933 0.83090 0.84193 0.68146 0.86646 0.98308 1.17529 0.08803 0.09496 0.42482 1.15908 0.83131 0.81812 0.69978 0.95524 0.96502 1.21166 0.13658 0.11946 0.47693 1.17427 0.81427 0.73601 0.65562 0.92225 0.76240 0.97375 0.14176 0.02967 0.24138 1.17453 0.81423 0.79370 0.20944 0.86549 0.87441 0.74912 0.08998 0.04741 0.15482 1.17445 0.81398 0.74812 0.71623 0.84330 0.98072 0.75716 0.07638 0.23866 0.09859 1.17448 0.81448 0.79533 0.10693 0.86209 0.85086 0.78538 0.09369 0.10132 0.15588 1.17437 0.81402 0.75639 0.38404 0.88641 0.91250 0.79689 -0.15338 -0.21502 0.17667 1.17441 0.81402 0.75525 0.56962 0.93222 0.91484 0.75819 0.11393 0.11533 0.20193 1.17441 0.81405 0.75440 0.55328 0.91249 0.92271 0.76967 0.07993 0.19886 0.24727 1.17442 0.81415 0.75658 0.51806 0.90747 0.92654 0.76998 -0.02417 0.14264 0.23508 1.17442 0.81416 0.75632 0.51631 0.91871 0.91546 0.77002 0.08459 0.05305 0.21622 1.17444 0.81417 0.75759 0.52889 0.92993 0.90240 0.76467 0.13255 -0.00268 0.22809 0.50668 0.23037 0.50606 0.22541 0.51239 0.25851 0.51420 0.25006 0.48669 0.17498 0.51052 0.21241 0.51562 0.24945 0.51556 0.25504 0.51582 0.25564 0.51576 0.25451 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 O O O N N C C C C C C C C C C H H H H H H H H H H -0.189130 -0.197768 -0.235683 -0.146243 -0.373184 -0.451387 0.226864 -0.447584 0.259567 0.467108 -0.349746 -0.427078 -0.220746 -0.219259 -0.230045 0.262953 0.268522 0.229103 0.235734 0.338334 0.277075 0.234922 0.229397 0.228544 0.229730 0.00000 8.49706983e-01 -4.71523385e-01 -7.79772735e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1597 -1.1985 -1.9820 3.1669 -55.2341 -95.4096 -87.6281 -10.2489 -3.6594 -3.4813 24.1899 -15.9857 -8.2042 -10.2489 -3.6594 -3.4813 77.0658 -26.7995 13.7273 -36.3857 -42.0208 11.1789 16.5166 -2.4897 0.9538 7.5224 -3519.9946 -921.9228 -166.5943 -195.7430 -79.0578 -121.3755 10.2638 17.2378 29.5768 -846.5210 -787.9639 -169.4110 -12.5748 -7.3273 -2.9587 0 -721.3065177 6.668E-9 1.686E-5 17.9845738,-11.8849817,-6.0995921,-7.6198091,-2.7206382,-2.5882581 C01 [X(C10H10N2O3)] 0.849707 -0.4715234 -0.7797727 @ 0.000061709 0.000018302 -0.000044960 -0.000014943 -0.000009062 0.000001171 -0.000004974 0.000003036 0.000008414 -0.000073172 -0.000024855 0.000012148 -0.000002209 0.000008609 -0.000009046 -0.000004921 0.000015896 -0.000029206 0.000044466 0.000001418 0.000013647 -0.000020778 0.000003340 0.000011815 -0.000008384 -0.000025401 -0.000014417 0.000009780 -0.000021724 0.000020905 0.000011721 0.000021482 0.000006616 0.000005477 -0.000002480 -0.000008894 -0.000021984 0.000012947 -0.000004868 -0.000004053 0.000009763 0.000000810 -0.000000600 -0.000008227 -0.000006781 0.000004683 -0.000009200 0.000006663 0.000002315 -0.000005894 0.000005427 -0.000001308 0.000001657 0.000007228 0.000016093 0.000004502 -0.000001562 -0.000003732 -0.000009185 -0.000002353 -0.000003119 -0.000001516 -0.000000688 0.000003701 0.000004005 0.000009893 -0.000000720 0.000003348 0.000003291 0.000002838 0.000004913 0.000007687 0.000002114 0.000004323 0.000007062 196.11859999999996 AuxInfo=1/0/N:15,13,14,11,12,6,8,10,7,9,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1/rA:25OO1O1NNCC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;;s5;s2s4s6;s1;s3s4s5;s8;s10;s10;s11;s12;s13s14;s6;s6;s8;s8;s5;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000034854 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:15,13,14,11,12,6,8,10,7,9,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1/rA:25OO1O1NNCC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;;s5;s2s4s6;s1;s3s4s5;s8;s10;s10;s11;s12;s13s14;s6;s6;s8;s8;s5;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4930.inp" -scrdir="/scratch/" chk=000034854-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000034854 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000094 0.000022 0.024612 0.009745 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.822377e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 932.9150445063 170 400 170 54 54 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 25 25 25 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 0 196.11859999999996 AuxInfo=1/0/N:15,13,14,11,12,6,8,10,7,9,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1/rA:25OO1O1NNCC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;;s5;s2s4s6;s1;s3s4s5;s8;s10;s10;s11;s12;s13s14;s6;s6;s8;s8;s5;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.993952 0.000000 2.907513 4.743721 0.000000 1.414291 2.388425 2.404891 0.000000 3.581236 3.592109 2.388147 2.240432 0.000000 3.708821 2.511423 3.607495 2.331181 1.470638 0.000000 2.495790 1.249658 3.586826 1.402950 2.372541 1.547843 0.000000 1.529718 3.752116 3.472578 2.425578 4.412692 4.587236 3.400942 0.000000 2.481570 3.603462 1.250657 1.447178 1.387606 2.388604 2.395503 3.286606 0.000000 2.431854 5.071961 4.119541 3.644252 5.588905 5.932577 4.753677 1.505139 4.303943 0.000000 3.030326 5.965342 3.754254 4.099843 5.709238 6.362628 5.409539 2.526937 4.330261 1.420002 0.000000 3.489884 5.753263 5.525383 4.783686 6.860985 7.029831 5.703776 2.541872 5.628083 1.416077 2.451163 0.000000 4.319435 7.257340 4.972871 5.463210 7.047964 7.735683 6.762409 3.824521 5.661051 2.451988 1.410504 2.825958 0.000000 4.659141 7.089948 6.418871 5.998369 8.013293 8.297748 7.005297 3.838646 6.709874 2.454368 2.830726 1.413814 2.450004 0.000000 4.995493 7.750317 6.189516 6.282770 8.094931 8.607028 7.462401 4.338594 6.724557 2.833552 2.450246 2.447773 1.416367 1.413530 0.000000 4.430925 2.858246 4.307999 3.081395 2.154674 1.105294 2.181452 5.037261 3.146506 6.475417 7.004467 7.523246 8.406495 8.847468 9.237466 0.000000 4.354648 2.859236 4.308133 3.078822 2.155513 1.105510 2.179587 5.433478 3.141512 6.711043 7.106944 7.769473 8.435386 9.005842 9.301633 1.796303 0.000000 2.130902 4.075956 2.988177 2.461683 3.991004 4.369532 3.485900 1.104756 2.912998 2.176215 2.795987 3.335315 4.147027 4.530638 4.854761 4.694291 5.340430 0.000000 2.140128 3.431673 4.397466 2.873697 4.900259 4.760161 3.431111 1.104143 3.982620 2.186371 3.465388 2.671722 4.635956 4.081418 4.882733 5.059799 5.591517 1.814839 0.000000 4.501273 4.557859 2.717778 3.216302 1.017661 2.219104 3.364417 5.272479 2.105774 6.376962 6.343482 7.700198 7.636849 8.799622 8.772855 2.662928 2.669306 4.735758 5.820672 0.000000 2.918710 5.829295 2.800183 3.681263 4.951128 5.797144 5.070168 2.717607 3.574150 2.176019 1.096615 3.439750 2.185494 3.927181 3.449139 6.469827 6.536690 2.674870 3.797270 5.478098 0.000000 3.731731 5.453856 6.087425 4.943681 7.093669 7.044019 5.626533 2.754315 5.982947 2.179154 3.444773 1.096867 3.922778 2.179883 3.441709 7.442981 7.771516 3.616320 2.421509 7.995535 4.343401 0.000000 5.045211 8.033392 5.174722 6.069116 7.414492 8.256437 7.425018 4.700254 6.040268 3.444371 2.174724 3.921567 1.095620 3.442369 2.180859 8.967722 8.922777 4.884860 5.599763 7.889269 2.517897 5.018370 0.000000 5.553885 7.760960 7.482642 6.905825 8.985548 9.171608 7.812008 4.718516 7.712518 3.445941 3.926287 2.178695 3.443696 1.095564 2.179725 9.688810 9.860394 5.454085 4.770103 9.804078 5.022718 2.509258 4.348627 0.000000 6.052209 8.812669 7.132155 7.342510 9.115770 9.665899 8.532071 5.434517 7.736332 3.929490 3.442526 3.441115 2.182141 2.179185 1.095939 10.316184 10.338093 5.929250 5.959918 9.762494 4.355516 4.347313 2.512210 2.510987 0.000000 C10H10N2O3 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 0 196.11859999999996 AuxInfo=1/0/N:15,13,14,11,12,6,8,10,7,9,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1/rA:25OO1O1NNCC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;;s5;s2s4s6;s1;s3s4s5;s8;s10;s10;s11;s12;s13s14;s6;s6;s8;s8;s5;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4682770 0.2996540 0.2552878 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= 6105 NPrTT= 31720 LenC2= 5487 LenP2D= 18528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.07D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -720.974124393214 -720.495909063046 0.478215330167 -721.021993778128 -0.526084715081 -721.300744562691 -0.278750784563 -721.296023725621 0.004720837070 -721.296622724331 -0.000598998710 -721.306268856062 -0.009646131731 -721.306451401433 -0.000182545371 -721.306457175225 -0.000005773792 -721.306512813311 -0.000055638086 -721.306512879116 -0.000000065805 -721.306512987970 -0.000000108854 -721.306513038716 -0.000000050745 -721.306513061342 -0.000000022626 -721.306513062313 -0.000000000972 -721.306513062369 -0.000000000055 -721.306513062384 -0.000000000016 -721.306513062 17 7.179897731683e+02 -3.551013982806e+03 1.178802652069e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248360. IVT= 107960 IEndB= 107960 NGot= 4160749568 MDV= 4055001229 LenX= 4055001229 LenY= 4054971888 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 4160749144 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147961. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.03D-15 1.28D-09 XBig12= 2.96D+02 8.15D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.03D-15 1.28D-09 XBig12= 9.80D+01 2.77D+00. 75 vectors produced by pass 2 Test12= 8.03D-15 1.28D-09 XBig12= 8.11D-01 1.15D-01. 75 vectors produced by pass 3 Test12= 8.03D-15 1.28D-09 XBig12= 5.31D-04 2.42D-03. 59 vectors produced by pass 4 Test12= 8.03D-15 1.28D-09 XBig12= 1.33D-07 3.42D-05. 9 vectors produced by pass 5 Test12= 8.03D-15 1.28D-09 XBig12= 8.79D-12 2.29D-07. 2 vectors produced by pass 6 Test12= 8.03D-15 1.28D-09 XBig12= 1.23D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 370 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.325 -6.521 136.249 9.113 -4.289 65.257 305.356 -24.052 296.625 22.469 -9.015 105.553 (Enter /mnt/data/applications/G09/g09/l716.exe) PT781.600S Mon May 8 16:32:42 2017 -18.82739 -18.76798 -18.76374 -14.10052 -14.05585 -10.05391 -10.03391 -9.97814 -9.96069 -9.91958 -9.91157 -9.91045 -9.90960 -9.90775 -9.90534 -1.03289 -0.97585 -0.96786 -0.90705 -0.81035 -0.77884 -0.70734 -0.69334 -0.67682 -0.63217 -0.60154 -0.56149 -0.54931 -0.53004 -0.48867 -0.48005 -0.47385 -0.46143 -0.43662 -0.42537 -0.41751 -0.39847 -0.38887 -0.37937 -0.37561 -0.37462 -0.36899 -0.36104 -0.33685 -0.32329 -0.30776 -0.30166 -0.26123 -0.25231 -0.24989 -0.23862 -0.22883 -0.22861 -0.22151 -0.06593 -0.05671 -0.03944 -0.01058 0.00497 0.04574 0.06829 0.08104 0.08702 0.09800 0.10011 0.10505 0.12455 0.12804 0.13394 0.13941 0.14874 0.15570 0.16390 0.17328 0.18074 0.19895 0.21773 0.21934 0.22318 0.23369 0.24235 0.25995 0.26896 0.27316 0.29181 0.30047 0.31010 0.31414 0.32532 0.33305 0.33705 0.34106 0.35501 0.35781 0.36467 0.36879 0.37469 0.37930 0.40125 0.40302 0.41402 0.42319 0.42560 0.43497 0.45777 0.46517 0.48151 0.49103 0.50801 0.52579 0.55448 0.56602 0.58184 0.59742 0.60627 0.62346 0.62468 0.65888 0.68247 0.70310 0.70879 0.71514 0.73992 0.76083 0.78076 0.79264 0.80364 0.82385 0.87019 0.87733 0.88986 0.90714 0.91118 0.91435 0.93539 0.95232 0.97297 1.00793 1.04267 1.05473 1.06351 1.08606 1.11995 1.12975 1.17760 1.19531 1.25183 1.28525 1.32163 1.36092 1.41371 1.48188 1.63856 1.65953 1.75362 22.29503 22.32227 22.39562 22.52107 22.54145 22.55212 22.59869 22.65153 22.67498 22.77510 31.40010 31.45057 41.49101 41.52583 41.53568 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 O O O N N C C C C C C C C C C H H H H H H H H H H -0.189135 -0.197742 -0.235656 -0.146204 -0.373191 -0.451330 0.226797 -0.447582 0.259506 0.467198 -0.349783 -0.427087 -0.220755 -0.219213 -0.230077 0.262942 0.268520 0.229081 0.235718 0.338336 0.277092 0.234905 0.229397 0.228525 0.229738 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 O O O N N C C C C C C C C C C -0.189135 -0.197742 -0.235656 -0.146204 -0.034855 0.080132 0.226797 0.017216 0.259506 0.467198 -0.072691 -0.192182 0.008642 0.009313 -0.000339 0.00000 8.47206172e-01 4.32743470e-01 8.04858902e-01 1.87324649e+02 -6.52131769e+00 1.36249097e+02 9.11282372e+00 -4.28875938e+00 6.52572572e+01 -0.0013 -0.0008 0.0001 4.5296 5.6195 8.7332 18.4980 37.0705 45.6600 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3542 37.0229 45.5773 79.9092 111.7205 126.9585 197.6701 230.1546 280.9044 296.7532 357.0813 386.2945 404.4363 451.9549 491.8676 542.3547 555.7849 568.5688 602.4257 616.6694 679.2020 695.9203 702.7738 722.1223 754.8799 820.8165 849.7083 859.8179 927.3762 979.5170 983.9300 987.3643 989.9845 998.5273 1002.2711 1027.2772 1043.1512 1089.5412 1104.4774 1160.7998 1168.6375 1174.2342 1185.3055 1191.3241 1230.7113 1255.0304 1321.3401 1329.9210 1350.1458 1376.7156 1388.2258 1441.9045 1461.3731 1472.7638 1486.8944 1595.6186 1616.5726 1672.3806 1726.0117 3003.9227 3008.1327 3059.5380 3080.0358 3122.1685 3128.0736 3138.0783 3150.2300 3165.2245 3609.7635 5.7394 5.1055 4.4438 4.6043 6.0434 8.5727 3.1991 5.4810 5.0122 5.7182 4.0815 5.6720 2.8174 1.0785 3.4671 7.6250 3.4806 4.6923 7.5086 6.3026 8.1182 9.6014 2.1665 4.4545 1.9010 5.0051 3.6520 1.3529 1.4099 1.6711 1.5694 1.9390 5.5576 3.7561 1.4071 2.1908 2.6935 1.5836 5.9896 1.0908 1.1657 1.0628 3.7335 1.1355 2.5164 2.9174 1.7281 1.4018 1.5379 1.7406 7.9531 2.1703 1.0971 1.1173 2.3724 6.0902 5.9906 11.2778 10.4191 1.0580 1.0563 1.1054 1.1102 1.0860 1.0879 1.0925 1.0967 1.1017 1.0803 0.0011 0.0041 0.0054 0.0173 0.0444 0.0814 0.0736 0.1711 0.2330 0.2967 0.3066 0.4987 0.2715 0.1298 0.4942 1.3215 0.6334 0.8937 1.6055 1.4121 2.2065 2.7397 0.6304 1.3686 0.6382 1.9868 1.5535 0.5893 0.7144 0.9447 0.8952 1.1137 3.2092 2.2065 0.8328 1.3622 1.7269 1.1076 4.3049 0.8660 0.9380 0.8634 3.0905 0.9495 2.2457 2.7074 1.7776 1.4607 1.6517 1.9438 9.0304 2.6585 1.3804 1.4278 3.0903 9.1356 9.2238 18.5843 18.2880 5.6248 5.6319 6.0965 6.2054 6.2371 6.2718 6.3388 6.4122 6.5030 8.2936 1.2661 0.7584 3.1884 6.3030 2.8121 6.4210 13.0215 3.3988 7.0475 0.2064 5.8737 5.3732 0.5952 146.3363 11.1996 13.9088 2.3430 2.3722 11.2661 0.3291 26.7165 16.3644 65.4323 15.5176 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