Gaussian 09 GINC-KIMIK2031 CBGUSER 000266562 EM64L-G09RevD.01 3-Mar-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 282.1415999999998 0 1 AuxInfo=1/0/N:17,15,16,18,13,11,12,14,9,10,21,19,20,8,4,5,3,2,6,7,1/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:26OO1O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s6s7;;s9;s9;s9;s10;s8s10;s11;s12;s13s15;s14s16;s1s3s11;s1s2s12;s4s5s13;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9092.inp" -scrdir="/scratch/" chk=000266562.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266562 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 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 5 6 7 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 19 20 20 19 21 26 21 8 8 14 10 11 12 13 14 15 19 16 20 17 21 18 17 22 18 23 24 25 1.4033 1.3986 1.1992 1.1988 1.3692 1.0024 1.2072 1.2133 1.2182 1.4996 1.4273 1.4309 1.4303 1.4375 1.4363 1.377 1.4842 1.3771 1.4875 1.3785 1.4975 1.3797 1.4202 1.0978 1.4187 1.0982 1.0978 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 21 6 6 7 10 10 11 9 9 13 9 9 15 9 9 16 10 10 17 8 8 10 11 11 17 12 12 18 13 13 15 14 14 16 1 1 3 1 1 2 4 4 5 1 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 20 26 7 14 14 11 12 12 13 14 14 15 19 19 16 20 20 17 21 21 10 18 18 17 22 22 18 23 23 15 24 24 16 25 25 3 11 11 2 12 12 5 13 13 125.0622 112.0871 125.9838 116.903 117.0291 120.132 120.3434 119.5246 117.1 116.4324 126.4671 120.8191 120.5221 118.6582 120.9704 120.454 118.5749 121.2879 122.4119 116.1225 122.764 115.0295 122.0999 119.4615 120.8783 119.6504 119.4349 120.9328 119.6223 120.808 120.3425 118.8475 120.3383 120.6385 119.0193 114.9398 117.1589 127.9006 115.3199 117.1883 127.491 121.4284 110.1922 128.1308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 20 20 19 19 26 26 6 6 7 7 11 11 12 12 10 10 12 12 10 10 11 11 9 9 14 14 9 9 13 13 9 9 19 19 9 9 15 15 9 9 20 20 9 9 16 16 10 10 21 21 10 10 17 17 8 8 10 10 11 11 22 22 12 12 23 23 1 1 1 1 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 20 20 21 21 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 18 18 18 18 17 17 17 17 18 18 18 18 3 11 2 12 5 13 10 18 10 18 13 14 13 14 15 19 15 19 16 20 16 20 17 21 17 21 8 18 8 18 17 22 17 22 1 3 1 3 18 23 18 23 1 2 1 2 15 24 15 24 4 5 4 5 16 25 16 25 13 24 13 24 14 25 14 25 -178.9446 1.3216 -178.8994 1.3957 -7.4967 177.7902 -152.7763 30.9099 30.3568 -145.957 -6.0099 174.2422 173.9271 -5.8208 1.1624 -178.5396 -178.7751 1.5228 1.043 -178.6388 -179.0197 1.2986 7.1248 -167.8419 -173.1559 11.8774 -169.0156 7.0412 11.2634 -172.6798 2.882 -178.2625 -177.4105 1.4449 -2.8297 177.4762 177.4619 -2.2321 2.9198 -178.2358 -177.3926 1.4518 -2.7501 177.5861 177.5606 -2.1032 -3.3118 177.2146 171.9563 -7.5173 -138.0184 47.7182 46.7716 -127.4918 172.9914 -6.2865 -3.3495 177.3727 -1.8357 177.6457 179.2946 -1.224 -1.8049 177.4845 179.3353 -1.3752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 156 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 26 26 26 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= 9316 NPrTT= 49911 LenC2= 8264 LenP2D= 27786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.15D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00542 0.00668 0.01117 0.01203 0.01447 0.01573 0.01681 0.01698 0.01704 0.01761 0.01881 0.01956 0.02029 0.02073 0.02088 0.02107 0.02132 0.02220 0.02256 0.04998 0.05225 0.06787 0.08505 0.14896 0.15901 0.15947 0.15981 0.15992 0.21563 0.22322 0.22616 0.23746 0.23830 0.24438 0.24768 0.24897 0.24984 0.24999 0.25049 0.25058 0.25556 0.26710 0.27819 0.31103 0.32003 0.32432 0.32703 0.33688 0.33880 0.33913 0.33942 0.34111 0.35326 0.38410 0.39043 0.39575 0.41650 0.42318 0.44139 0.45254 0.47126 0.47659 0.47758 0.48321 0.49007 0.50047 0.65012 0.74414 0.97378 1.00908 1.03556 1.05191 RFO step: Lambda=-8.84938799D-08. 1 2 0.00039069 0.00000014 0.00000016 0.00000012 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 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 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 2.71335 2.70595 2.34474 2.34385 2.63026 1.88092 2.36624 2.42566 2.44089 2.81688 2.73730 2.71280 2.71241 2.72944 2.72069 2.64638 2.81097 2.64815 2.81422 2.65361 2.83237 2.64315 2.67912 2.06739 2.67592 2.06698 2.06513 2.06569 2.16711 1.90886 2.17695 2.05925 2.04426 2.09289 2.10229 2.08801 2.05842 2.02586 2.19889 2.10084 2.11547 2.06684 2.10507 2.11467 2.06343 2.09555 2.12781 2.04861 2.13454 2.00358 2.13855 2.09159 2.07814 2.11248 2.09032 2.08003 2.11182 2.11736 2.06908 2.09607 2.09535 2.07418 2.11295 2.05358 2.03986 2.18975 2.05726 2.04082 2.18510 2.14565 1.95509 2.17855 -3.12717 0.01307 -3.12787 0.01201 -0.05594 -3.10685 -2.63083 0.63049 0.58630 -2.43557 -0.11292 3.03317 3.02863 -0.10846 0.00346 -3.12867 -3.13810 0.01296 0.00716 -3.12782 -3.13447 0.01373 0.14621 -2.83078 -3.00038 0.30581 -2.87100 0.14163 0.27551 -2.99505 0.07565 -3.11298 -3.07515 0.01941 -0.02605 3.11408 3.12483 -0.01823 0.06981 -3.11970 -3.07820 0.01547 -0.02594 3.11380 3.12211 -0.02133 -0.07103 3.10998 2.91328 -0.18889 -2.65335 0.58096 0.64862 -2.40025 2.95098 -0.15056 -0.07057 3.11107 -0.04234 3.05923 -3.13595 -0.03439 -0.03940 3.06124 -3.13219 -0.03155 -0.00004 0.00004 0.00004 0.00008 0.00006 0.00003 0.00001 0.00009 0.00003 0.00006 0.00002 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 -0.00003 -0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00004 0.00002 -0.00008 0.00001 0.00001 0.00006 0.00007 -0.00010 0.00007 0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00005 -0.00001 -0.00002 0.00003 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00002 0.00003 0.00001 -0.00005 0.00002 0.00001 -0.00003 -0.00002 -0.00005 0.00007 0.00000 0.00002 -0.00003 0.00003 0.00000 -0.00003 0.00002 0.00015 -0.00016 0.00000 -0.00005 0.00004 -0.00001 -0.00004 0.00005 -0.00001 -0.00005 0.00006 0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00002 0.00003 -0.00006 0.00001 0.00002 -0.00005 -0.00003 -0.00005 0.00006 0.00007 -0.00011 0.00016 -0.00022 -0.00020 -0.00015 -0.00014 0.00019 0.00007 0.00020 0.00008 -0.00003 0.00003 -0.00004 0.00002 0.00002 0.00000 0.00003 0.00000 -0.00019 -0.00023 -0.00006 -0.00010 -0.00010 -0.00013 -0.00023 -0.00025 -0.00013 -0.00007 -0.00019 -0.00013 0.00000 -0.00003 0.00006 0.00004 -0.00008 -0.00005 -0.00006 -0.00002 -0.00005 -0.00004 -0.00008 -0.00006 0.00003 -0.00002 0.00009 0.00005 0.00045 0.00072 0.00040 0.00067 0.00005 -0.00004 0.00007 -0.00002 0.00013 0.00018 0.00007 0.00012 0.00004 0.00012 0.00001 0.00009 -0.00011 0.00013 0.00003 0.00009 0.00019 0.00005 0.00004 0.00008 0.00003 0.00031 -0.00003 -0.00004 -0.00003 0.00002 -0.00013 -0.00001 -0.00007 0.00001 -0.00012 -0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00006 0.00001 0.00001 -0.00004 -0.00006 -0.00013 -0.00007 0.00000 0.00003 -0.00005 -0.00001 0.00006 0.00006 -0.00006 0.00000 0.00003 -0.00005 0.00002 0.00002 -0.00004 0.00002 -0.00004 -0.00004 0.00011 -0.00019 -0.00002 0.00016 0.00001 -0.00004 0.00004 -0.00001 -0.00004 0.00004 0.00000 0.00000 -0.00001 -0.00013 0.00005 0.00008 -0.00001 0.00005 -0.00004 -0.00009 0.00003 0.00006 -0.00010 0.00006 0.00005 0.00041 0.00018 -0.00023 0.00011 0.00010 -0.00005 -0.00070 -0.00025 -0.00027 0.00019 -0.00005 -0.00020 -0.00004 -0.00019 0.00007 0.00023 0.00005 0.00022 0.00011 0.00008 0.00012 0.00009 0.00003 -0.00014 0.00020 0.00003 0.00055 0.00005 0.00038 -0.00012 -0.00007 0.00003 -0.00022 -0.00013 -0.00035 -0.00059 -0.00019 -0.00043 0.00014 -0.00004 0.00017 -0.00001 -0.00025 0.00011 -0.00028 0.00008 -0.00002 0.00006 0.00012 0.00021 0.00016 0.00001 0.00001 -0.00014 -0.00028 -0.00038 0.00020 0.00010 0.00004 -0.00004 -0.00005 -0.00013 -0.00030 -0.00019 -0.00011 0.00000 -0.00006 0.00009 0.00007 0.00011 0.00011 0.00006 0.00004 0.00014 0.00010 0.00021 0.00004 -0.00004 -0.00004 -0.00001 -0.00011 0.00000 -0.00012 0.00001 -0.00014 0.00001 0.00001 0.00001 -0.00004 0.00001 0.00005 0.00001 0.00001 -0.00005 -0.00011 -0.00011 -0.00003 0.00001 -0.00001 -0.00003 0.00001 0.00003 0.00004 -0.00011 0.00007 0.00003 -0.00002 -0.00001 0.00005 -0.00004 -0.00001 -0.00003 0.00010 -0.00005 -0.00018 -0.00007 0.00020 0.00000 -0.00007 0.00008 -0.00002 -0.00009 0.00010 0.00003 -0.00001 -0.00002 -0.00013 0.00003 0.00011 -0.00001 0.00007 -0.00006 -0.00007 0.00006 0.00001 -0.00009 0.00008 0.00000 0.00038 0.00013 -0.00016 0.00018 -0.00001 0.00011 -0.00092 -0.00045 -0.00042 0.00005 0.00014 -0.00013 0.00016 -0.00011 0.00004 0.00026 0.00001 0.00024 0.00013 0.00007 0.00015 0.00010 -0.00016 -0.00036 0.00014 -0.00007 0.00045 -0.00008 0.00015 -0.00037 -0.00019 -0.00004 -0.00042 -0.00026 -0.00035 -0.00062 -0.00013 -0.00040 0.00006 -0.00009 0.00012 -0.00004 -0.00031 0.00007 -0.00036 0.00002 0.00000 0.00004 0.00022 0.00025 0.00061 0.00073 0.00041 0.00053 -0.00023 -0.00042 0.00027 0.00008 0.00018 0.00014 0.00002 -0.00001 -0.00026 -0.00007 -0.00010 0.00009 2.71328 2.70605 2.34481 2.34396 2.63037 1.88098 2.36628 2.42581 2.44099 2.81709 2.73734 2.71276 2.71237 2.72942 2.72058 2.64638 2.81085 2.64815 2.81408 2.65362 2.83238 2.64317 2.67908 2.06740 2.67597 2.06699 2.06514 2.06565 2.16700 1.90875 2.17692 2.05926 2.04424 2.09286 2.10229 2.08804 2.05846 2.02576 2.19896 2.10087 2.11545 2.06683 2.10512 2.11463 2.06342 2.09552 2.12792 2.04856 2.13435 2.00351 2.13874 2.09159 2.07806 2.11256 2.09030 2.07994 2.11192 2.11739 2.06908 2.09605 2.09522 2.07420 2.11306 2.05357 2.03993 2.18969 2.05720 2.04088 2.18511 2.14556 1.95517 2.17855 -3.12679 0.01320 -3.12804 0.01220 -0.05595 -3.10674 -2.63176 0.63003 0.58587 -2.43552 -0.11279 3.03304 3.02879 -0.10856 0.00349 -3.12841 -3.13809 0.01320 0.00729 -3.12775 -3.13432 0.01383 0.14606 -2.83115 -3.00024 0.30575 -2.87055 0.14155 0.27566 -2.99542 0.07546 -3.11302 -3.07556 0.01915 -0.02640 3.11346 3.12470 -0.01863 0.06987 -3.11979 -3.07809 0.01543 -0.02625 3.11387 3.12175 -0.02132 -0.07103 3.11003 2.91350 -0.18863 -2.65274 0.58170 0.64903 -2.39972 2.95075 -0.15098 -0.07031 3.11114 -0.04216 3.05937 -3.13593 -0.03440 -0.03966 3.06117 -3.13229 -0.03145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000019 0.002044 0.000391 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.136099e-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 1 1 2 3 4 4 5 6 7 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 19 20 20 19 21 26 21 8 8 14 10 11 12 13 14 15 19 16 20 17 21 18 17 22 18 23 24 25 1.4358 1.4319 1.2408 1.2403 1.3919 0.9953 1.2522 1.2836 1.2917 1.4906 1.4485 1.4356 1.4353 1.4444 1.4397 1.4004 1.4875 1.4013 1.4892 1.4042 1.4988 1.3987 1.4177 1.094 1.416 1.0938 1.0928 1.0931 -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 = 0.0001|-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 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 19 21 6 6 7 10 10 11 9 9 13 9 9 15 9 9 16 10 10 17 8 8 10 11 11 17 12 12 18 13 13 15 14 14 16 1 1 3 1 1 2 4 4 5 1 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 20 26 7 14 14 11 12 12 13 14 14 15 19 19 16 20 20 17 21 21 10 18 18 17 22 22 18 23 23 15 24 24 16 25 25 3 11 11 2 12 12 5 13 13 124.1662 109.3697 124.73 117.9864 117.1272 119.9138 120.4521 119.634 117.939 116.0735 125.9869 120.3693 121.2075 118.421 120.6115 121.1614 118.2261 120.0662 121.9146 117.3767 122.2998 114.7964 122.5296 119.8392 119.0684 121.0363 119.7664 119.177 120.9985 121.3158 118.5498 120.0958 120.0548 118.8415 121.0631 117.6612 116.8752 125.4636 117.8725 116.9302 125.1972 122.9368 112.0182 124.8215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 20 20 19 19 26 26 6 6 7 7 11 11 12 12 10 10 12 12 10 10 11 11 9 9 14 14 9 9 13 13 9 9 19 19 9 9 15 15 9 9 20 20 9 9 16 16 10 10 21 21 10 10 17 17 8 8 10 10 11 11 22 22 12 12 23 1 1 1 1 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 19 19 20 20 21 21 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 18 18 18 18 17 17 17 17 18 18 18 3 11 2 12 5 13 10 18 10 18 13 14 13 14 15 19 15 19 16 20 16 20 17 21 17 21 8 18 8 18 17 22 17 22 1 3 1 3 18 23 18 23 1 2 1 2 15 24 15 24 4 5 4 5 16 25 16 25 13 24 13 24 14 25 14 -179.1739 0.7486 -179.214 0.6882 -3.2052 -178.0092 -150.7356 36.1243 33.5923 -139.5478 -6.47 173.7879 173.5279 -6.2141 0.1981 -179.2595 -179.7998 0.7425 0.4101 -179.2111 -179.5919 0.7869 8.3773 -162.1918 -171.9091 17.5218 -164.4962 8.1148 15.7855 -171.6036 4.3344 -178.3605 -176.193 1.1121 -1.4924 178.4234 179.0396 -1.0446 3.9997 -178.7457 -176.3681 0.8864 -1.4865 178.4077 178.8835 -1.2222 -4.0698 178.189 166.9189 -10.8224 -152.0257 33.2866 37.1635 -137.5242 169.0789 -8.6265 -4.0436 178.251 -2.426 175.2808 -179.677 -1.9702 -2.2576 175.3959 -179.461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.1415999999998 AuxInfo=1/0/N:17,15,16,18,13,11,12,14,9,10,21,19,20,8,4,5,3,2,6,7,1/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:26OO1O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s6s7;;s9;s9;s9;s10;s8s10;s11;s12;s13s15;s14s16;s1s3s11;s1s2s12;s4s5s13;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.197462 0.000000 2.196590 4.390999 0.000000 7.352878 8.402658 7.032575 0.000000 7.206216 7.830498 7.382741 2.248576 0.000000 7.336230 7.003427 8.396879 4.855424 3.494507 0.000000 7.029229 7.290641 7.588912 3.015444 2.653055 2.166314 0.000000 6.559023 6.534116 7.422381 3.863179 2.855731 1.213286 1.218200 0.000000 2.852140 3.664253 3.664781 4.754177 4.455521 4.742966 4.242286 3.834192 0.000000 4.279411 4.883379 4.882084 3.599179 3.147188 3.597138 2.895928 2.577444 1.427272 0.000000 2.464427 4.083499 2.413735 4.960772 5.090451 6.036588 5.221032 5.036745 1.430857 2.476858 0.000000 2.463764 2.412903 4.082635 6.039043 5.474742 4.935895 4.959063 4.281020 1.430258 2.478964 2.471841 0.000000 5.096392 6.097795 5.102419 2.352220 2.435681 4.217590 2.940056 3.113091 2.443948 1.437521 2.803833 3.764143 0.000000 5.085262 5.089799 6.089095 4.200015 3.291369 2.316804 2.322361 1.499646 2.434157 1.436297 3.756126 2.792580 2.565887 0.000000 3.713496 5.457465 2.893246 4.160505 4.710989 6.389254 5.204293 5.293206 2.441783 2.853387 1.376989 3.736599 2.433711 4.283398 0.000000 3.711349 2.887838 5.456490 6.383458 5.510630 4.123212 4.664827 3.755703 2.443147 2.860455 3.737965 1.377058 4.291886 2.427686 4.883652 0.000000 4.879125 6.330199 4.310355 2.765160 3.462147 5.593409 4.199519 4.474182 2.809281 2.454625 2.415969 4.238557 1.378545 3.803542 1.420239 5.099801 0.000000 4.876856 4.303531 6.330527 5.578376 4.544700 2.709599 3.455776 2.429696 2.810959 2.464298 4.240918 2.414339 3.811410 1.379735 5.100917 1.418669 4.917129 0.000000 1.403257 3.517022 1.198823 6.406666 6.541878 7.273545 6.608551 6.342561 2.531280 3.838032 1.484216 2.889868 4.287540 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189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.84082 -18.83013 -18.82938 -18.82852 -18.79746 -18.79648 -18.79117 -14.25237 -10.07018 -10.06907 -10.06805 -10.01250 -9.99473 -9.99018 -9.98299 -9.98249 -9.97920 -9.97338 -9.97167 -9.96742 -9.96499 -1.20591 -1.08061 -1.06251 -1.03765 -1.03533 -0.97937 -0.97522 -0.88078 -0.83069 -0.80320 -0.76048 -0.74607 -0.69994 -0.67763 -0.64269 -0.63142 -0.60955 -0.59461 -0.55872 -0.53793 -0.53035 -0.52451 -0.51557 -0.49677 -0.47819 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0.80006 0.16365 0.15882 0.10830 0.50637 0.20630 0.50533 0.20534 0.50780 0.21133 0.50245 0.20802 0.46410 0.13960 2.9944 -1.3097 -0.7277 3.3484 -152.9249 -106.6228 -119.9573 -11.5826 -2.9690 -1.2368 -26.4233 19.8789 6.5444 -11.5826 -2.9690 -1.2368 140.2345 -15.8306 9.2028 36.1856 -58.8159 -17.9830 -19.9958 1.3179 1.0508 6.4130 -4962.0086 -2002.4377 -229.5571 -280.7528 -20.5106 -88.0634 -76.4808 51.4149 -79.0557 -1222.9747 -797.7314 -415.2056 -32.9862 7.6429 12.7086 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 0 282.1415999999998 AuxInfo=1/0/N:17,15,16,18,13,11,12,14,9,10,21,19,20,8,4,5,3,2,6,7,1/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:26OO1O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s6s7;;s9;s9;s9;s10;s8s10;s11;s12;s13s15;s14s16;s1s3s11;s1s2s12;s4s5s13;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.291553 0.000000 2.292063 4.583275 0.000000 7.485710 8.556902 7.081056 0.000000 7.167292 7.716106 7.381921 2.323883 0.000000 7.452504 7.069242 8.508776 4.968673 3.328327 0.000000 7.047330 7.281122 7.588845 3.326007 2.833669 2.281487 0.000000 6.582124 6.518831 7.441461 4.022776 2.764990 1.283605 1.291664 0.000000 2.881060 3.702963 3.703494 4.870438 4.383989 4.825095 4.260533 3.833193 0.000000 4.329566 4.926022 4.920699 3.703280 3.052491 3.655849 2.930540 2.566774 1.448515 0.000000 2.491043 4.154955 2.427323 5.053555 5.081056 6.116842 5.227369 5.035422 1.435552 2.496599 0.000000 2.489941 2.426409 4.154450 6.168641 5.356481 5.027372 4.972763 4.282427 1.435344 2.503173 2.481672 0.000000 5.163265 6.166568 5.133685 2.397500 2.440848 4.250793 2.988329 3.104242 2.478882 1.444357 2.844880 3.799306 0.000000 5.131245 5.101038 6.140019 4.333370 3.129160 2.380203 2.376174 1.490629 2.450355 1.439728 3.774185 2.812669 2.569589 0.000000 3.764164 5.554405 2.882221 4.200571 4.763063 6.453625 5.201831 5.286006 2.460628 2.866320 1.400403 3.764618 2.459939 4.298495 0.000000 3.761540 2.875755 5.554571 6.521950 5.337027 4.197023 4.683026 3.749656 2.464231 2.883388 3.767445 1.401339 4.321738 2.438317 4.924343 0.000000 4.928530 6.410278 4.297458 2.786557 3.560823 5.650238 4.230660 4.478876 2.833147 2.467852 2.438611 4.267738 1.404231 3.821071 1.417730 5.136679 0.000000 4.925820 4.289574 6.411676 5.728928 4.362165 2.784268 3.501973 2.434575 2.836558 2.488954 4.271282 2.437052 3.837760 1.398697 5.137255 1.416035 4.954800 0.000000 1.435842 3.628165 1.240314 6.498008 6.524370 7.371498 6.611919 6.351022 2.546828 3.868657 1.487504 2.916153 4.331155 4.994180 2.481268 4.317119 3.788371 5.185322 0.000000 1.431928 1.240786 3.625219 7.417308 6.740285 6.478104 6.416515 5.763855 2.547577 3.874211 2.915936 1.489224 5.023495 4.300763 4.316074 2.481038 5.184453 3.786899 2.534041 0.000000 6.608516 7.450753 6.561669 1.391872 1.252160 3.912808 2.676595 2.973657 3.854338 2.573237 4.318530 5.045797 1.498826 3.106783 3.793360 5.288715 2.480723 4.475349 5.797350 6.367292 0.000000 4.087308 6.134690 2.556127 4.850331 5.677124 7.535412 6.195850 6.356543 3.446669 3.960042 2.155624 4.635509 3.452528 5.390538 1.094016 5.884474 2.192300 6.197202 2.663360 4.928740 4.663607 0.000000 4.083400 2.548445 6.133143 7.605002 6.330984 4.863891 5.608664 4.617549 3.449889 3.976952 4.637598 2.157462 5.413882 3.434595 5.884166 1.093801 6.196587 2.190190 4.929194 2.663018 6.357197 6.788647 0.000000 5.896064 7.478862 4.963054 2.426196 3.782552 6.284840 4.707681 5.140094 3.925368 3.450493 3.427514 5.359439 2.152425 4.710388 2.181290 6.203604 1.092820 5.931115 4.658286 6.247453 2.650503 2.529996 7.271548 0.000000 5.900781 4.968008 7.483460 6.354771 4.814438 2.440262 3.745068 2.587340 3.928844 3.464804 5.363102 3.433222 4.713528 2.150894 6.200766 2.190303 5.923727 1.093117 6.252128 4.666944 5.116494 7.269274 2.543560 6.850440 0.000000 8.399193 9.377267 8.034662 0.995338 2.406051 5.114126 3.659952 4.362093 5.726980 4.478707 5.989930 6.970506 3.261376 4.909887 5.156407 7.203030 3.738807 6.290039 7.441658 8.267495 1.961368 5.787078 8.265876 3.311032 6.798310 0.000000 0.5327878 0.2536262 0.1789897 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= 213 213 213 213 213 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 9316 NPrTT= 49911 LenC2= 8245 LenP2D= 27644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.22D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 213 213 213 213 213 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1077.80219452500 -1077.83007006750 -0.027875542499 -1075.86991231187 1.960157755628 -1077.97254819190 -2.102635880033 -1078.29817808525 -0.325629893351 -1078.31017622391 -0.011998138659 -1078.32841350872 -0.018237284806 -1078.33399000346 -0.005576494745 -1078.33534639580 -0.001356392339 -1078.33540494669 -0.000058550891 -1078.33541442453 -0.000009477835 -1078.33536316595 0.000051258578 -1078.33533997757 0.000023188381 -1078.33536604892 -0.000026071358 -1078.33536717487 -0.000001125949 -1078.33536716217 0.000000012706 -1078.33536727571 -0.000000113547 -1078.33536728821 -0.000000012498 -1078.33536728926 -0.000000001043 -1078.33536728941 -0.000000000153 -1078.33536728945 -0.000000000039 -1078.33536729 21 1.075138440061e+03 -5.783518357664e+03 2.000176808408e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063467. IVT= 166442 IEndB= 166442 NGot= 939524096 MDV= 643857450 LenX= 643857450 LenY= 643808609 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17809774e+00 -5.15281389e-01 -2.86309743e-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 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.005734930 -0.000016919 0.000114109 -0.033530372 0.063162702 0.011039394 -0.030970656 -0.064724234 -0.009662483 0.010984477 -0.018124796 -0.020644536 0.028417440 0.033365990 0.055207084 0.042599302 0.078590099 0.040696053 0.041906026 -0.060247679 -0.062709313 -0.074035211 -0.012611931 0.016627311 -0.008358562 0.001251546 0.000227888 0.008395417 -0.001665150 -0.000135933 -0.010139289 0.009508333 0.002045419 -0.010612182 -0.010805390 -0.001593889 0.014834683 0.012725843 0.000716823 -0.000160685 -0.008762446 0.002887048 0.009129422 -0.018445999 -0.002939309 0.008492362 0.018271618 0.002689014 -0.011971137 -0.018791093 -0.002578281 -0.006295516 0.018036690 0.002416511 0.029357928 0.036775709 0.005798821 0.031237921 -0.035104790 -0.007042122 -0.024786886 -0.022666027 -0.035259535 -0.001146125 0.003475651 0.000755386 -0.000581162 -0.003771214 -0.000965366 0.000152533 0.004253811 0.000822259 0.000619120 -0.005755664 -0.001081456 -0.007803919 0.002075339 0.002569101 0.078590099 0.025577839 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1078.36399181158 -1078.36400952368 -0.000017712102 -1078.36400768713 0.000001836557 -1078.36400972691 -0.000002039780 -1078.36400976784 -0.000000040936 -1078.36400990856 -0.000000140721 -1078.36400992131 -0.000000012742 -1078.36400992187 -0.000000000568 -1078.36400992188 -0.000000000003 -1078.36400992189 -0.000000000011 -1078.36400992 10 1.073756034602e+03 -5.742234215754e+03 1.980464476445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063467. IVT= 166442 IEndB= 166442 NGot= 939524096 MDV= 643857450 LenX= 643857450 LenY= 643808609 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V 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-0.00129 -0.00035 -0.00131 -0.00088 -0.00337 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13245 0.85917 0.95915 0.88771 1.21983 0.98272 1.20747 0.39554 0.11851 0.45214 1.13257 0.85907 0.98335 0.85651 1.23760 1.13263 0.99319 0.34651 0.27966 0.34366 1.13257 0.85908 0.98332 0.85669 1.24570 1.12161 0.99643 0.35399 0.26891 0.34657 1.13235 0.85938 0.95333 0.89360 1.05818 1.16346 1.22748 0.27526 0.39427 0.45384 1.13255 0.85911 0.97770 0.86809 1.22281 1.11061 1.03601 0.37022 0.34455 0.29546 1.13278 0.85878 0.99512 0.93248 1.21667 0.95523 1.10809 0.36595 0.25323 0.34398 1.13277 0.85879 0.99224 0.94094 1.26866 1.06704 0.94607 0.40274 0.31154 0.26734 1.15966 0.83050 0.89381 0.64858 0.99513 0.95598 0.95644 0.18790 0.16908 0.18229 1.17431 0.81366 0.74682 0.51736 0.91512 0.92194 0.77683 -0.21929 -0.09267 0.20496 1.17430 0.81372 0.74887 0.48774 0.91235 0.90966 0.79300 -0.19682 -0.08165 0.19965 1.17429 0.81380 0.75052 0.49085 0.89114 0.93249 0.80313 -0.04251 -0.12483 0.22517 1.17430 0.81378 0.75102 0.49612 0.89216 0.93316 0.79791 -0.04733 -0.11004 0.21967 1.17434 0.81380 0.75804 0.45152 0.89597 0.92399 0.78079 -0.06584 -0.13760 0.19687 1.17439 0.81375 0.76601 0.40883 0.78461 0.95158 0.82472 -0.03610 -0.13802 0.17970 1.17440 0.81393 0.75690 0.59708 0.93247 0.95270 0.71896 0.08914 0.14063 0.19652 1.17439 0.81394 0.75591 0.60408 0.92830 0.95233 0.72584 0.09933 0.12652 0.19624 1.17439 0.81395 0.75581 0.58999 0.93052 0.94986 0.72940 0.07755 0.13000 0.21042 1.17437 0.81396 0.75528 0.59197 0.92969 0.94930 0.73884 0.11357 0.12157 0.20245 1.17459 0.81382 0.79919 0.26786 0.90432 0.80335 0.74492 0.15255 0.06751 0.15827 1.17458 0.81383 0.79921 0.26489 0.90662 0.80084 0.74664 0.14836 0.07333 0.15690 1.17460 0.81382 0.80299 0.26403 0.89496 0.76959 0.78169 0.15203 0.13472 0.12128 0.50693 0.20275 0.50620 0.20052 0.50877 0.20360 0.50484 0.20236 0.46850 0.13330 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 O O O O O O O N C C C C C C C C C C C C C H H H H H -0.214714 -0.164743 -0.164850 -0.411142 -0.217122 -0.162301 -0.188126 0.020638 0.240953 0.239166 0.085951 0.079252 0.208112 0.270538 -0.372740 -0.376890 -0.361908 -0.391007 0.113615 0.114800 0.090282 0.290324 0.293276 0.287636 0.292796 0.398202 0.00000 1.13218739e+00 -7.04750237e-01 -9.37728007e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8777 -1.7913 -0.2383 3.3981 -153.2022 -107.0586 -121.2330 -13.7461 0.4536 -1.3537 -26.0376 20.1060 5.9316 -13.7461 0.4536 -1.3537 142.7968 -15.7761 15.1690 40.9156 -68.5749 -4.5524 -21.7886 -1.4044 4.6878 3.2533 -4973.4428 -2070.3775 -262.1864 -330.1161 75.5383 -97.2468 -78.4021 79.7544 -84.0421 -1236.8499 -824.4743 -428.6914 -59.4711 33.8596 7.4690 0 -1078.3640099 7.027E-9 3.678E-5 -19.3583166,14.9482998,4.4100167,-10.2198924,0.3372438,-1.0064248 C01 [X(C13H5N1O7)] 1.1321874 -0.7047502 -0.0937728 @ -0.000022931 -0.000073279 -0.000002689 -0.000029593 0.000025534 0.000006785 -0.000037802 -0.000076014 -0.000014212 0.000013542 -0.000042377 -0.000039444 0.000022327 -0.000009919 0.000010277 0.000026082 0.000082083 0.000026991 -0.000011157 -0.000009726 -0.000035367 0.000035390 -0.000070125 -0.000020772 -0.000037388 0.000016427 -0.000005860 0.000063930 0.000009565 0.000000318 -0.000014439 -0.000020318 0.000005148 -0.000028274 0.000000430 0.000003272 0.000009368 0.000005762 0.000009572 -0.000132093 -0.000037421 0.000047494 0.000013776 -0.000004117 0.000004462 -0.000017575 -0.000010997 0.000006857 -0.000011030 0.000013414 -0.000015300 0.000046095 0.000044198 -0.000027146 0.000060254 0.000122160 0.000010469 0.000103933 0.000001678 0.000008538 -0.000051768 0.000045232 -0.000001535 -0.000008742 0.000000957 0.000002893 -0.000012934 -0.000004765 0.000004010 0.000000665 -0.000000525 0.000001686 -0.000003856 -0.000013566 0.000005733 0.000024222 0.000005711 0.000007820 282.1415999999998 AuxInfo=1/0/N:17,15,16,18,13,11,12,14,9,10,21,19,20,8,4,5,3,2,6,7,1/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:26OO1O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s6s7;;s9;s9;s9;s10;s8s10;s11;s12;s13s15;s14s16;s1s3s11;s1s2s12;s4s5s13;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000266562 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H5NO7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.1415999999998 0 1 AuxInfo=1/0/N:17,15,16,18,13,11,12,14,9,10,21,19,20,8,4,5,3,2,6,7,1/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:26OO1O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s6s7;;s9;s9;s9;s10;s8s10;s11;s12;s13s15;s14s16;s1s3s11;s1s2s12;s4s5s13;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9806.inp" -scrdir="/scratch/" chk=000266562-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266562 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 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000133 0.000040 0.004837 0.001182 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.232243e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1609.6497072236 220 524 220 73 73 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 26 26 26 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 0 282.1415999999998 AuxInfo=1/0/N:17,15,16,18,13,11,12,14,9,10,21,19,20,8,4,5,3,2,6,7,1/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:26OO1O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s6s7;;s9;s9;s9;s10;s8s10;s11;s12;s13s15;s14s16;s1s3s11;s1s2s12;s4s5s13;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.291553 0.000000 2.292063 4.583275 0.000000 7.485710 8.556902 7.081056 0.000000 7.167292 7.716107 7.381921 2.323883 0.000000 7.452504 7.069243 8.508775 4.968673 3.328328 0.000000 7.047330 7.281122 7.588845 3.326007 2.833669 2.281486 0.000000 6.582125 6.518831 7.441461 4.022776 2.764990 1.283605 1.291663 0.000000 2.881060 3.702963 3.703494 4.870438 4.383990 4.825095 4.260533 3.833193 0.000000 4.329566 4.926023 4.920698 3.703280 3.052491 3.655850 2.930540 2.566774 1.448515 0.000000 2.491044 4.154955 2.427323 5.053554 5.081056 6.116842 5.227368 5.035422 1.435552 2.496598 0.000000 2.489942 2.426409 4.154450 6.168642 5.356481 5.027371 4.972763 4.282427 1.435344 2.503173 2.481673 0.000000 5.163264 6.166568 5.133685 2.397500 2.440848 4.250794 2.988329 3.104242 2.478882 1.444356 2.844880 3.799306 0.000000 5.131245 5.101039 6.140019 4.333370 3.129160 2.380203 2.376173 1.490628 2.450355 1.439728 3.774186 2.812669 2.569589 0.000000 3.764163 5.554405 2.882221 4.200572 4.763063 6.453625 5.201831 5.286006 2.460628 2.866319 1.400402 3.764618 2.459939 4.298495 0.000000 3.761540 2.875755 5.554571 6.521950 5.337027 4.197023 4.683025 3.749656 2.464230 2.883388 3.767446 1.401339 4.321738 2.438318 4.924343 0.000000 4.928531 6.410278 4.297459 2.786556 3.560823 5.650239 4.230660 4.478876 2.833148 2.467852 2.438611 4.267739 1.404230 3.821071 1.417731 5.136680 0.000000 4.925820 4.289574 6.411676 5.728928 4.362166 2.784268 3.501972 2.434575 2.836557 2.488954 4.271282 2.437051 3.837760 1.398698 5.137255 1.416035 4.954801 0.000000 1.435842 3.628165 1.240313 6.498008 6.524370 7.371498 6.611918 6.351022 2.546828 3.868656 1.487504 2.916154 4.331155 4.994180 2.481267 4.317119 3.788371 5.185322 0.000000 1.431928 1.240785 3.625219 7.417308 6.740285 6.478104 6.416514 5.763855 2.547577 3.874211 2.915937 1.489224 5.023495 4.300763 4.316074 2.481038 5.184454 3.786899 2.534041 0.000000 6.608516 7.450754 6.561669 1.391873 1.252159 3.912808 2.676595 2.973657 3.854338 2.573237 4.318529 5.045797 1.498826 3.106783 3.793361 5.288715 2.480723 4.475349 5.797350 6.367292 0.000000 4.087308 6.134690 2.556127 4.850332 5.677125 7.535413 6.195851 6.356544 3.446670 3.960042 2.155624 4.635510 3.452528 5.390539 1.094016 5.884475 2.192301 6.197202 2.663360 4.928740 4.663607 0.000000 4.083401 2.548446 6.133144 7.605002 6.330985 4.863891 5.608663 4.617549 3.449889 3.976953 4.637599 2.157462 5.413882 3.434596 5.884167 1.093801 6.196588 2.190189 4.929195 2.663019 6.357197 6.788648 0.000000 5.896064 7.478862 4.963055 2.426196 3.782552 6.284841 4.707681 5.140094 3.925369 3.450493 3.427514 5.359439 2.152425 4.710389 2.181291 6.203604 1.092820 5.931115 4.658286 6.247453 2.650503 2.529996 7.271549 0.000000 5.900781 4.968008 7.483460 6.354770 4.814438 2.440262 3.745067 2.587340 3.928843 3.464804 5.363103 3.433222 4.713528 2.150894 6.200766 2.190303 5.923727 1.093118 6.252128 4.666944 5.116494 7.269275 2.543560 6.850440 0.000000 8.399193 9.377267 8.034662 0.995338 2.406050 5.114126 3.659952 4.362092 5.726981 4.478706 5.989929 6.970506 3.261376 4.909887 5.156407 7.203030 3.738807 6.290039 7.441657 8.267495 1.961368 5.787079 8.265876 3.311032 6.798309 0.000000 C13H5NO7 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 0 282.1415999999998 AuxInfo=1/0/N:17,15,16,18,13,11,12,14,9,10,21,19,20,8,4,5,3,2,6,7,1/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:26OO1O1OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s6s7;;s9;s9;s9;s10;s8s10;s11;s12;s13s15;s14s16;s1s3s11;s1s2s12;s4s5s13;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5327878 0.2536262 0.1789897 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= 9316 NPrTT= 49911 LenC2= 8245 LenP2D= 27644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.22D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 213 213 213 213 213 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1077.80223185423 -1077.81467852710 -0.012446672864 -1072.72567152885 5.089006998252 -1077.80350757511 -5.077836046265 -1078.28201957500 -0.478511999889 -1077.03162826179 1.250391313206 -1078.18334682273 -1.151718560931 -1078.32884249791 -0.145495675180 -1078.35945834680 -0.030615848896 -1078.36345568587 -0.003997339066 -1078.36404814497 -0.000592459105 -1078.36407038893 -0.000022243958 -1078.36408221082 -0.000011821886 -1078.36400196293 0.000080247884 -1078.36397390193 0.000028061004 -1078.36400393170 -0.000030029768 -1078.36400520932 -0.000001277623 -1078.36400546201 -0.000000252685 -1078.36400557094 -0.000000108934 -1078.36400559289 -0.000000021954 -1078.36400559471 -0.000000001813 -1078.36400559488 -0.000000000175 -1078.36400559492 -0.000000000035 -1078.36400559493 -0.000000000018 -1078.36400559 24 1.073756031711e+03 -5.742234232326e+03 1.980464487796e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063823. IVT= 166798 IEndB= 166798 NGot= 939524096 MDV= 643857094 LenX= 643857094 LenY= 643808253 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= 24310 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300905068. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.32D-14 1.23D-09 XBig12= 1.04D+03 1.46D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.32D-14 1.23D-09 XBig12= 5.05D+02 4.49D+00. 78 vectors produced by pass 2 Test12= 1.32D-14 1.23D-09 XBig12= 2.12D+00 1.34D-01. 78 vectors produced by pass 3 Test12= 1.32D-14 1.23D-09 XBig12= 2.97D-03 6.18D-03. 78 vectors produced by pass 4 Test12= 1.32D-14 1.23D-09 XBig12= 1.11D-06 7.66D-05. 29 vectors produced by pass 5 Test12= 1.32D-14 1.23D-09 XBig12= 1.25D-10 8.79D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.23D-09 XBig12= 4.69D-14 2.89D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 422 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.685 1.307 220.925 -0.536 -13.337 76.169 575.452 15.188 578.398 -2.469 -84.606 158.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2087.500S Sat Mar 3 20:50:19 2018 -18.84985 -18.84327 -18.83088 -18.82955 -18.80439 -18.80397 -18.79953 -14.24058 -10.07732 -10.07667 -10.07659 -10.02094 -10.00020 -9.99632 -9.99094 -9.98916 -9.98653 -9.97754 -9.97597 -9.97266 -9.97089 -1.14083 -1.05941 -1.05173 -1.01413 -0.98604 -0.97125 -0.96888 -0.87718 -0.82797 -0.80181 -0.75950 -0.74626 -0.70042 -0.67895 -0.63898 -0.63142 -0.61033 -0.59697 -0.55500 -0.53282 -0.52261 -0.51975 -0.50103 -0.48991 -0.47585 -0.46770 -0.46297 -0.44894 -0.44414 -0.43438 -0.42869 -0.42520 -0.41746 -0.41079 -0.40555 -0.40505 -0.39985 -0.37199 -0.36201 -0.35140 -0.34430 -0.32646 -0.30861 -0.30463 -0.29364 -0.29305 -0.28602 -0.28326 -0.27074 -0.26731 -0.26294 -0.26172 -0.17900 -0.15556 -0.11621 -0.10901 -0.08856 -0.06282 -0.01235 -0.00049 0.01415 0.02722 0.03467 0.07046 0.08441 0.09004 0.10480 0.10830 0.11298 0.12069 0.12530 0.14406 0.14743 0.16266 0.16843 0.17225 0.17940 0.19400 0.19605 0.19855 0.19995 0.22374 0.22692 0.22954 0.23806 0.24214 0.25536 0.26492 0.27282 0.27431 0.28467 0.28978 0.29844 0.30516 0.30915 0.31517 0.32825 0.33478 0.33960 0.34465 0.34827 0.35577 0.36399 0.36905 0.37910 0.39165 0.39912 0.40290 0.41833 0.42714 0.43438 0.44919 0.45380 0.45936 0.46289 0.48219 0.50469 0.51230 0.51972 0.53406 0.55382 0.56157 0.57401 0.57734 0.58077 0.58849 0.59658 0.60085 0.61926 0.62405 0.64553 0.65497 0.67368 0.68987 0.71400 0.73182 0.73445 0.74791 0.75198 0.76433 0.77539 0.78477 0.79933 0.83488 0.84191 0.84695 0.85413 0.86978 0.87881 0.90209 0.90758 0.91595 0.92996 0.94304 0.95586 0.96115 0.97156 1.00138 1.01527 1.05835 1.07763 1.11957 1.13837 1.15648 1.17158 1.17418 1.20380 1.22333 1.29948 1.38507 1.41138 1.54591 1.56328 1.63693 1.67300 1.68516 1.71421 1.73265 22.17260 22.42252 22.44559 22.46391 22.48187 22.54741 22.55143 22.58974 22.61662 22.66527 22.67357 22.71709 22.74293 31.30062 41.42140 41.44739 41.45411 41.50289 41.51018 41.51968 41.53377 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 O O O O O O O N C C C C C C C C C C C C C H H H H H -0.214678 -0.164747 -0.164856 -0.411139 -0.217127 -0.162314 -0.188127 0.020620 0.241013 0.238945 0.085932 0.079232 0.208211 0.270736 -0.372671 -0.376892 -0.361859 -0.391110 0.113581 0.114764 0.090270 0.290308 0.293268 0.287623 0.292807 0.398209 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O O N C C C C C C C C C C C C C -0.214678 -0.164747 -0.164856 -0.012930 -0.217127 -0.162314 -0.188127 0.020620 0.241013 0.238945 0.085932 0.079232 0.208211 0.270736 -0.082363 -0.083624 -0.074235 -0.098303 0.113581 0.114764 0.090270 0.00000 -1.13245767e+00 7.10491597e-01 5.72147553e-03 2.51685426e+02 1.30704210e+00 2.20924850e+02 -5.35513185e-01 -1.33374931e+01 7.61689291e+01 -5.7888 -4.6756 -4.1544 -0.0005 -0.0003 0.0002 38.7852 62.4954 73.8310 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.7786 62.4940 73.8307 76.7865 101.2232 129.3390 161.2197 186.2118 204.2245 224.6664 256.0289 258.4402 295.3272 317.5111 349.7946 368.9596 411.0137 439.2090 454.7525 470.4681 478.5047 529.0697 560.2875 581.5114 582.3940 615.1876 623.0000 637.7033 668.0110 676.3312 709.4184 724.1314 732.0649 743.4271 759.9315 791.7909 795.4784 878.0890 887.9101 893.8295 939.2199 961.0210 998.5739 1004.5226 1039.7244 1082.8919 1116.5361 1156.8657 1163.4088 1203.1750 1212.1428 1227.2438 1256.0277 1324.5933 1340.7543 1379.6982 1390.5378 1405.6817 1425.0274 1455.0278 1521.4656 1572.4593 1589.5270 1606.5531 1634.4038 1649.0070 1685.9816 3166.5301 3169.1875 3186.0373 3186.1385 3524.8935 11.7326 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