Gaussian 09 GINC-KIMIK2133 CBGUSER 000033039 EM64L-G09RevD.01 2-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 231.11640319999987 0 1 AuxInfo=1/0/N:17,9,13,12,15,10,11,8,16,14,1,7,6,3,5,4,2/CRV:3.3,5.3,9.3,10.3,15.1,16.1/rA:30FOOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s2s6;s8;s1s9;s2s10;s3s11;s6;s4s6s7;s13;s5s7s15;s15;s8;s9;s9;s10;s11;s12;s12;s13;s7;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26527.inp" -scrdir="/scratch/" chk=000033039.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 000033039 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 19 16 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 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 17 17 17 10 8 11 12 27 14 16 8 13 14 14 16 26 9 18 10 19 20 11 21 12 22 23 24 15 25 16 17 28 29 30 1.3634 1.4349 1.4409 1.4171 0.9724 1.2328 1.2281 1.4332 1.3799 1.4012 1.3993 1.3867 1.0162 1.5178 1.0968 1.506 1.0964 1.0938 1.5178 1.0926 1.5222 1.0952 1.0931 1.0949 1.3387 1.0803 1.4871 1.495 1.0952 1.0949 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 8 12 8 8 13 14 14 16 2 2 2 6 6 9 8 8 8 10 10 19 1 1 1 9 9 11 2 2 2 10 10 12 3 3 3 11 11 23 6 6 15 4 4 6 13 13 16 5 5 7 15 15 15 28 28 29 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 11 27 13 14 14 16 26 26 6 9 18 9 18 18 10 19 20 19 20 20 9 11 21 11 21 21 10 12 22 12 22 22 11 23 24 23 24 24 15 25 25 6 7 7 16 17 17 7 15 15 28 29 30 29 30 30 108.9865 107.1497 117.7544 120.4936 121.752 126.9723 116.4314 116.5964 109.4123 106.9588 107.2571 112.8732 109.9875 110.1531 101.6356 111.5934 111.7927 110.0341 113.4568 108.2749 108.1141 108.1643 107.8307 103.2546 114.4396 114.7167 106.1303 107.9185 107.207 113.0503 111.7926 110.4048 108.6893 108.4287 108.2872 112.5407 110.3205 108.4711 123.7415 118.0392 118.218 124.5443 121.1016 114.3541 118.3603 123.5943 118.0454 123.5736 121.6066 114.8198 111.9755 110.437 110.439 107.6604 107.6669 108.5342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 11 11 11 8 8 8 27 27 27 13 13 13 14 14 14 8 8 14 14 8 8 13 13 16 16 26 26 14 14 26 26 2 2 2 6 6 6 18 18 18 8 8 8 19 19 19 20 20 20 1 1 1 9 9 9 21 21 21 2 2 2 10 10 10 22 22 22 6 6 25 25 13 13 17 17 13 13 13 16 16 16 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 15 8 8 8 11 11 11 12 12 12 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 6 9 18 10 12 22 11 23 24 2 9 18 2 9 18 15 25 15 25 4 7 4 7 4 6 4 6 5 15 5 15 10 19 20 10 19 20 10 19 20 1 11 21 1 11 21 1 11 21 2 12 22 2 12 22 2 12 22 3 23 24 3 23 24 3 23 24 16 17 16 17 5 7 5 7 28 29 30 28 29 30 -135.8676 -13.2983 104.8594 -9.7379 111.7204 -129.3505 179.4466 -57.9195 59.586 32.7145 -86.2536 150.2873 -147.3075 93.7244 -29.7347 -179.9983 0.4211 0.0241 -179.5566 0.0304 179.9919 -179.9926 -0.031 179.9627 -0.0003 -0.0128 -179.9758 -179.966 0.0357 0.0094 -179.9889 30.683 -86.5538 152.0167 151.0657 33.8289 -87.6006 -85.5669 157.1963 35.7668 79.0005 -35.4577 -160.8311 -162.6384 82.9034 -42.4699 -41.1674 -155.6256 79.001 -85.5768 156.3161 30.9926 28.8453 -89.2619 145.4147 154.0395 35.9324 -89.3911 62.4738 -57.6403 -178.9387 179.5328 59.4187 -61.8798 -54.3984 -174.5125 64.189 0.0147 -179.9995 179.5947 -0.4196 179.9598 -0.0419 -0.0267 179.9716 0.0016 -119.9644 119.9772 179.9874 60.0214 -60.037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 180 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7510 LenP2D= 25123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.39D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00475 0.00594 0.00832 0.01010 0.01447 0.01462 0.01510 0.01597 0.01774 0.01793 0.02160 0.02550 0.03026 0.03408 0.03586 0.03959 0.04382 0.05097 0.05376 0.05572 0.05595 0.06170 0.06465 0.06947 0.07195 0.07230 0.07347 0.07664 0.07995 0.08371 0.09162 0.11351 0.12268 0.13661 0.15582 0.15953 0.16003 0.16020 0.16031 0.16263 0.16421 0.17509 0.19555 0.21676 0.22285 0.23256 0.23969 0.24302 0.25043 0.25209 0.25881 0.28180 0.30246 0.30703 0.31054 0.31909 0.32808 0.33179 0.34056 0.34095 0.34218 0.34238 0.34255 0.34274 0.34331 0.34458 0.34505 0.35102 0.36097 0.38115 0.38686 0.40020 0.43156 0.43756 0.44837 0.44944 0.45286 0.48962 0.49360 0.52910 0.56783 0.88060 0.90703 RFO step: Lambda=-1.69255831D-07. 1 2 3 0.00197517 0.00000236 0.00000000 0.00000089 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.76937 2.74770 2.80861 2.77052 1.87069 2.39323 2.39251 2.85819 2.64303 2.66449 2.64550 2.70217 1.93736 2.94009 2.08225 2.90482 2.08400 2.07736 2.90436 2.08675 2.90486 2.08170 2.10031 2.10010 2.60359 2.06811 2.77742 2.85200 2.08493 2.08844 2.08906 1.91062 1.91210 2.13020 2.01356 2.13444 2.23017 2.02051 2.03234 1.90560 1.87140 1.88689 1.96755 1.86826 1.96238 1.82728 1.93412 1.94526 1.93826 1.94012 1.87971 1.90892 1.89570 1.84831 1.82833 1.98979 1.99127 1.81716 1.96910 1.84356 1.94978 1.96114 1.91911 1.86739 1.93519 1.94163 1.93826 1.88554 1.89553 2.14236 2.00174 2.13909 2.13780 2.15788 1.98750 2.07872 2.14524 2.05914 2.09357 2.19760 1.99200 1.94097 1.93181 1.93561 1.89651 1.90265 1.85375 -1.90356 0.23317 2.35291 -0.48960 1.62771 -2.55850 3.00692 -1.16025 0.95120 -0.00313 -2.08106 2.03544 -3.03981 1.16545 -1.00124 -3.07920 0.06060 -0.04978 3.09002 -0.05771 3.08936 -3.09411 0.05296 3.11965 -0.02750 -0.00160 3.13444 -3.13978 -0.00326 -0.01865 3.11787 0.11813 -1.97286 2.21720 2.21583 0.12484 -1.96828 -1.95344 2.23875 0.14563 1.62205 -0.40716 -2.59593 -2.57291 1.68106 -0.50771 -0.48044 -2.50965 1.58477 -1.49181 2.66125 0.49471 0.54652 -1.58361 2.53304 2.73436 0.60423 -1.56231 0.98876 -1.12532 3.08086 3.02898 0.91491 -1.16210 -1.06426 3.10485 1.02785 0.01465 -3.14134 -3.12501 0.00218 -3.13641 0.01062 0.01887 -3.11729 0.00549 -2.10446 2.12582 3.13284 1.02289 -1.03001 0.00005 -0.00002 -0.00003 -0.00004 -0.00001 0.00002 -0.00005 0.00002 -0.00004 0.00005 -0.00002 0.00007 0.00000 0.00007 -0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00001 0.00005 -0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00005 0.00001 0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00004 0.00000 0.00002 0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00007 0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00003 -0.00007 0.00005 -0.00003 0.00003 0.00000 0.00002 -0.00003 0.00003 -0.00005 0.00003 -0.00005 0.00001 0.00008 -0.00002 0.00000 -0.00001 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00006 -0.00005 0.00007 -0.00002 0.00014 -0.00005 -0.00015 0.00004 0.00013 0.00016 -0.00008 0.00010 -0.00026 -0.00004 0.00003 0.00000 -0.00005 0.00003 0.00002 -0.00003 0.00007 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2.77738 2.85199 2.08496 2.08845 2.08905 1.91089 1.91216 2.13034 2.01361 2.13444 2.23028 2.02053 2.03223 1.90574 1.87144 1.88714 1.96767 1.86808 1.96205 1.82727 1.93420 1.94521 1.93826 1.93997 1.87982 1.90889 1.89543 1.84813 1.82858 1.98996 1.99130 1.81726 1.96872 1.84370 1.94947 1.96135 1.91935 1.86738 1.93544 1.94189 1.93762 1.88566 1.89553 2.14247 2.00186 2.13885 2.13784 2.15790 1.98743 2.07871 2.14525 2.05913 2.09353 2.19773 1.99190 1.94098 1.93181 1.93571 1.89642 1.90262 1.85376 -1.90437 0.23261 2.35211 -0.48861 1.62819 -2.55786 3.00701 -1.16079 0.95100 0.00008 -2.07805 2.03892 -3.03872 1.16633 -0.99989 -3.08057 0.05855 -0.04888 3.09024 -0.05722 3.09016 -3.09576 0.05163 3.12153 -0.02593 -0.00122 3.13450 -3.14021 -0.00446 -0.01757 3.11819 0.11807 -1.97295 2.21694 2.21604 0.12502 -1.96827 -1.95363 2.23853 0.14524 1.62251 -0.40651 -2.59562 -2.57237 1.68180 -0.50731 -0.47985 -2.50887 1.58521 -1.49277 2.66085 0.49407 0.54553 -1.58404 2.53237 2.73379 0.60422 -1.56256 0.98776 -1.12624 3.08023 3.02766 0.91366 -1.16305 -1.06535 3.10383 1.02712 0.01418 3.14136 -3.12474 0.00244 -3.13667 0.01117 0.01862 -3.11672 0.00554 -2.10429 2.12592 3.13287 1.02304 -1.02994 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000019 0.008229 0.001975 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.380152e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 17 17 17 10 8 11 12 27 14 16 8 13 14 14 16 26 9 18 10 19 20 11 21 12 22 23 24 15 25 16 17 28 29 30 1.4655 1.454 1.4863 1.4661 0.9899 1.2664 1.2661 1.5125 1.3986 1.41 1.3999 1.4299 1.0252 1.5558 1.1019 1.5372 1.1028 1.0993 1.5369 1.1043 1.5372 1.1016 1.1114 1.1113 1.3778 1.0944 1.4697 1.5092 1.1033 1.1052 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 8 12 8 8 13 14 14 16 2 2 2 6 6 9 8 8 8 10 10 19 1 1 1 9 9 11 2 2 2 10 10 12 3 3 3 11 11 23 6 6 15 4 4 6 13 13 16 5 5 7 15 15 15 28 28 29 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 11 27 13 14 14 16 26 26 6 9 18 9 18 18 10 19 20 19 20 20 9 11 21 11 21 21 10 12 22 12 22 22 11 23 24 23 24 24 15 25 25 6 7 7 16 17 17 7 15 15 28 29 30 29 30 30 109.4704 109.5552 122.0514 115.3683 122.2945 127.7795 115.7667 116.4443 109.1826 107.2236 108.1108 112.7325 107.0433 112.4363 104.6952 110.8171 111.4551 111.0542 111.1604 107.6997 109.373 108.6154 105.9004 104.7558 114.0063 114.0914 104.1156 112.8211 105.6283 111.7143 112.3649 109.9571 106.9937 110.878 111.2473 111.0539 108.0333 108.6059 122.7482 114.691 122.5607 122.4867 123.6375 113.8751 119.1018 122.913 117.9803 119.9525 125.9134 114.1334 111.2096 110.6848 110.9023 108.6621 109.0138 106.212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 11 11 11 8 8 8 27 27 27 13 13 13 14 14 14 8 8 14 14 8 8 13 13 16 16 26 26 14 14 26 26 2 2 2 6 6 6 18 18 18 8 8 8 19 19 19 20 20 20 1 1 1 9 9 9 21 21 21 2 2 2 10 10 10 22 22 22 6 6 25 25 13 13 17 17 13 13 13 16 16 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 8 8 8 11 11 11 12 12 12 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 6 9 18 10 12 22 11 23 24 2 9 18 2 9 18 15 25 15 25 4 7 4 7 4 6 4 6 5 15 5 15 10 19 20 10 19 20 10 19 20 1 11 21 1 11 21 1 11 21 2 12 22 2 12 22 2 12 22 3 23 24 3 23 24 3 23 24 16 17 16 17 5 7 5 7 28 29 30 28 29 -109.066 13.3597 134.8121 -28.0521 93.2611 -146.5912 172.2836 -66.4772 54.4995 -0.1792 -119.2357 116.6221 -174.1683 66.7751 -57.367 -176.4253 3.472 -2.8521 177.0452 -3.3063 177.0075 -177.2794 3.0345 178.7426 -1.5754 -0.0918 179.5902 -179.896 -0.1869 -1.0683 178.6407 6.7684 -113.0366 127.0361 126.958 7.153 -112.7743 -111.9239 128.2712 8.3439 92.9369 -23.3283 -148.7357 -147.417 96.3178 -29.0896 -27.527 -143.7922 90.8004 -85.4742 152.4782 28.3446 31.3134 -90.7341 145.1322 156.6674 34.6199 -89.5138 56.6518 -64.476 176.5204 173.548 52.4202 -66.5834 -60.9774 177.8948 58.8912 0.8392 180.0143 -179.0501 0.125 -179.7029 0.6083 1.0812 -178.6075 0.3146 -120.5765 121.8007 179.4984 58.6073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.11640319999987 AuxInfo=1/0/N:17,9,13,12,15,10,11,8,16,14,1,7,6,3,5,4,2/CRV:3.3,5.3,9.3,10.3,15.1,16.1/rA:30FOOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s2s6;s8;s1s9;s2s10;s3s11;s6;s4s6s7;s13;s5s7s15;s15;s8;s9;s9;s10;s11;s12;s12;s13;s7;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.967850 0.000000 4.695288 2.799079 0.000000 4.960112 4.116556 6.716296 0.000000 8.283025 6.068784 7.297288 4.598706 0.000000 4.262856 2.340952 4.538527 2.332787 4.044251 0.000000 6.413877 4.632374 6.610068 2.293462 2.305335 2.353394 0.000000 2.855461 1.434933 4.041906 2.835965 5.476241 1.433180 3.690318 0.000000 2.324564 2.373439 4.328048 3.561790 6.222430 2.459406 4.504032 1.517781 0.000000 1.363433 2.365418 3.756275 4.833900 7.480061 3.603630 5.847810 2.343830 1.505951 0.000000 2.335166 1.440906 2.389035 5.168291 7.198619 3.462942 5.813498 2.341071 2.370616 1.517821 0.000000 3.661879 2.396432 1.417057 6.082608 7.181619 4.020762 6.229418 3.322518 3.178802 2.535759 1.522189 0.000000 5.080661 2.656686 3.969931 3.574768 3.549661 1.379878 2.706269 2.408308 3.213977 4.152555 3.669135 3.702611 0.000000 5.079674 3.593026 5.929647 1.232762 3.610767 1.401170 1.399324 2.460752 3.332904 4.646469 4.736065 5.402575 2.429457 0.000000 6.396082 3.958617 4.937292 4.094467 2.373543 2.397589 2.421873 3.668881 4.419947 5.453136 4.977498 4.833053 1.338738 2.861902 0.000000 7.059324 4.884036 6.315174 3.594152 1.228072 2.816179 1.386691 4.248299 5.033752 6.280614 6.022408 6.112915 2.427939 2.493006 1.487064 0.000000 7.461411 4.886271 5.061523 5.588897 2.846735 3.784681 3.785552 4.901206 5.538261 6.390334 5.731898 5.213505 2.498375 4.356564 1.494964 2.556708 0.000000 2.773868 2.048368 4.832462 2.510170 5.969748 2.081252 3.947004 1.096809 2.157252 2.799711 2.941843 4.184566 3.278069 2.589358 4.433371 4.761575 5.753892 0.000000 3.256249 2.868717 4.258480 3.991762 5.838542 2.586221 4.427135 2.174959 1.096358 2.145024 2.799727 3.066128 2.945063 3.512701 4.006084 4.723229 4.969864 3.052977 0.000000 2.514535 3.296118 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1.429929 4.361665 5.197778 6.280134 5.901782 5.604313 2.455217 2.541112 1.469745 0.000000 7.853676 5.036558 4.452176 5.673019 2.936658 3.833823 3.819408 5.081976 6.102239 6.666385 5.738647 5.089683 2.536849 4.406935 1.509211 2.553281 0.000000 3.480483 2.079515 4.823546 2.680112 5.985188 2.116291 3.980945 1.101880 2.223358 3.158856 3.222098 4.289087 3.206042 2.690121 4.380956 4.760600 5.666655 0.000000 3.349961 3.125392 4.503710 2.853363 5.907362 2.562646 3.979075 2.203706 1.102807 2.190218 3.001578 3.309253 3.571805 2.872379 4.549459 4.771096 5.833608 3.001533 0.000000 2.511082 3.223662 5.433111 2.906386 6.993583 3.249847 4.800763 2.209123 1.099293 2.188899 3.335618 4.300919 4.504861 3.444231 5.632547 5.813031 6.991944 2.383097 1.778139 0.000000 2.062463 3.359365 4.103547 5.132524 7.970105 4.348172 6.248479 3.398134 2.227875 1.104263 2.228693 2.687272 4.995036 5.120924 6.174432 6.799501 7.163654 4.180862 2.437033 2.788777 0.000000 2.520205 2.074747 2.666967 5.936228 8.062888 4.312670 6.639844 3.251927 3.353133 2.205462 1.101589 2.175403 4.466579 5.573277 5.778388 6.844569 6.444538 3.865519 4.035422 4.096414 2.798115 0.000000 4.165689 2.835975 2.132171 4.856287 5.890895 3.110460 4.818076 3.109588 2.980720 2.753852 2.196764 1.111437 2.987261 4.165922 3.911835 4.818670 4.599223 4.206511 2.697277 4.063756 2.805892 3.105157 0.000000 3.908072 3.453030 2.136679 6.334674 7.651192 4.650775 6.576576 4.184500 3.836522 2.820985 2.157703 1.111327 4.539406 5.795315 5.549060 6.579193 6.030183 5.183335 3.842545 4.806421 2.563262 2.480559 1.805138 0.000000 5.148801 2.254774 2.441613 4.450517 4.589924 2.105387 3.816932 2.674818 3.789303 4.095011 3.037959 2.833668 1.094396 3.403503 2.172304 3.472688 2.808031 3.396212 3.894380 4.741205 4.770302 3.720351 2.688914 3.928668 0.000000 7.425676 5.681194 6.937097 2.550507 2.525027 3.276284 1.025207 4.527564 5.043927 6.443439 6.539366 6.553411 3.751490 2.063659 3.360146 2.097958 4.638363 4.661997 4.569836 5.285114 6.946678 7.550915 5.701534 7.463270 4.841553 0.000000 5.656666 3.808849 0.989925 6.846739 6.739906 4.660512 6.325525 4.745366 5.109646 4.545461 3.285843 2.025080 3.852611 5.927483 4.512778 5.830953 4.428759 5.700588 5.070375 6.193978 4.675556 3.541694 2.446814 2.379417 3.013090 7.307007 0.000000 7.568970 4.700281 3.707029 6.166364 4.020030 4.057513 4.601250 5.060547 6.107126 6.427817 5.304520 4.600655 2.660079 4.923297 2.167900 3.487367 1.103296 5.695381 5.956791 7.067336 6.928846 5.868824 4.325240 5.507149 2.472787 5.507359 3.643602 0.000000 8.644377 5.731729 5.370693 6.131045 2.922115 4.470707 4.157960 5.739871 6.892321 7.537560 6.597724 6.080171 3.261345 4.892455 2.162725 2.838875 1.105154 6.161319 6.686758 7.709373 8.114549 7.255328 5.638549 7.054383 3.574191 4.860533 5.390278 1.794145 0.000000 8.437114 5.790511 4.880373 6.166124 2.918556 4.478681 4.177007 5.775231 6.598292 7.149055 6.301295 5.439106 3.270722 4.917164 2.165711 2.845284 1.105483 6.457584 6.163357 7.511101 7.502129 7.057415 4.823059 6.263491 3.588305 4.886765 4.660338 1.798357 1.767952 0.000000 0.7658043 0.3180630 0.2396500 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7520 LenP2D= 25111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.53D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -897.638255199419 -897.316684985119 0.321570214300 -897.905307920038 -0.588622934919 -897.998525199730 -0.093217279692 -898.023569828989 -0.025044629258 -898.028366271309 -0.004796442320 -898.028590957388 -0.000224686079 -898.028616892449 -0.000025935061 -898.028624874147 -0.000007981698 -898.028839440611 -0.000214566463 -898.028838756095 0.000000684515 -898.028839773082 -0.000001016987 -898.028839794369 -0.000000021287 -898.028839828462 -0.000000034092 -898.028839830789 -0.000000002328 -898.028839830904 -0.000000000114 -898.028839830910 -0.000000000006 -898.028839830884 0.000000000025 -898.028839831 18 8.954961976103e+02 -4.707212233422e+03 1.612614244047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329661. IVT= 136602 IEndB= 136602 NGot= 4160749568 MDV= 3974242496 LenX= 3974242496 LenY= 3974203639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.67156534e+00 -1.38684433e+00 -1.68583650e+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 26 27 28 29 30 9 8 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 1 1 1 -0.037149719 0.054734764 0.032208223 0.008434835 -0.005474589 0.020125159 0.003725316 -0.008818984 0.029348752 -0.015397591 0.039820010 0.004467267 0.056683320 -0.004502727 -0.004582737 0.016179663 -0.004079127 0.003650903 -0.004515564 0.005406342 0.000453731 -0.005792085 0.026259362 0.007304075 0.003677273 0.002235299 -0.015538711 0.014235609 -0.033326524 -0.028061461 -0.006207735 -0.022690751 -0.003875847 -0.012446164 0.004807202 -0.011422599 -0.011846323 -0.010115565 -0.005394779 0.009598926 -0.020461689 0.000131316 0.027260470 0.003811641 -0.001892640 -0.041995710 -0.026326492 0.000867941 -0.001421881 -0.000676961 -0.000343698 0.006485655 0.007359588 0.000337992 0.004121672 -0.003151415 -0.003009843 -0.001710094 0.004046988 -0.001362381 -0.003589622 -0.005509283 -0.006808821 -0.006565511 -0.001347073 0.001295448 0.007693214 0.008933356 -0.011731112 -0.010776855 0.004551842 -0.010015272 -0.009483451 0.000701968 0.004473684 0.003019243 0.007390877 0.000770912 0.001415678 -0.017402348 -0.000645495 -0.006221918 -0.002181466 0.000626119 0.006202406 -0.002295917 0.002301499 0.006386944 -0.001698331 -0.003677626 0.056683320 0.015550150 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -898.059549776250 -898.059696725539 -0.000146949288 -898.059694640997 0.000002084542 -898.059698231868 -0.000003590872 -898.059691763934 0.000006467934 -898.059691175308 0.000000588625 -898.059692246719 -0.000001071410 -898.059692417185 -0.000000170466 -898.059692497561 -0.000000080376 -898.059692500342 -0.000000002781 -898.059692500493 -0.000000000151 -898.059692500540 -0.000000000047 -898.059692500528 0.000000000012 -898.059692501 13 8.940641684267e+02 -4.682361650870e+03 1.601280920714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329661. IVT= 136602 IEndB= 136602 NGot= 4160749568 MDV= 3974242496 LenX= 3974242496 LenY= 3974203639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 -24.262412 -18.801340 -18.793988 -18.755803 -18.745267 -14.075128 -14.056627 -10.051878 -10.019467 -10.016282 -10.009140 -9.986950 -9.983925 -9.965057 -9.933981 -9.931416 -9.899806 -1.083512 -0.999169 -0.983469 -0.959263 -0.954808 -0.898945 -0.854627 -0.755940 -0.751180 -0.721957 -0.654796 -0.649281 -0.620385 -0.601067 -0.570974 -0.555237 -0.516326 -0.504404 -0.501696 -0.481503 -0.479863 -0.457080 -0.448040 -0.431291 -0.418991 -0.412078 -0.404990 -0.397621 -0.382971 -0.376576 -0.368114 -0.364995 -0.361760 -0.353555 -0.345106 -0.339492 -0.327818 -0.313487 -0.310888 -0.302300 -0.296493 -0.256935 -0.253391 -0.247414 -0.242371 -0.214735 -0.209436 -0.076097 -0.041367 -0.004963 0.010459 0.034484 0.041681 0.054707 0.066658 0.077237 0.081024 0.089382 0.096353 0.102020 0.102971 0.113826 0.123612 0.127800 0.135075 0.142601 0.156619 0.163954 0.168969 0.174480 0.178582 0.188850 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13100 0.86134 1.02263 0.92909 1.26800 1.32082 1.31990 0.43827 0.46965 0.45619 1.13242 0.85929 0.94975 0.91835 1.09786 1.14270 1.16489 0.29622 0.32523 0.37248 1.13236 0.85948 0.94526 0.92326 1.32302 0.98690 1.12347 0.50610 0.22391 0.41751 1.13251 0.85919 0.97081 0.86521 1.26080 1.02941 1.09228 0.41826 0.23882 0.40191 1.13253 0.85917 0.97474 0.85621 1.03770 1.29108 1.04415 0.23166 0.44559 0.37453 1.15921 0.83099 0.82869 0.69812 0.98241 0.97986 1.12361 0.15284 0.04909 0.38795 1.15921 0.83104 0.83201 0.73142 0.98890 0.99659 1.12827 0.15095 0.13808 0.44005 1.17452 0.81401 0.75561 0.54741 0.76107 0.82367 0.92098 0.00986 0.06770 0.14770 1.17426 0.81418 0.73103 0.62693 0.85509 0.94017 0.89221 0.07341 0.24257 0.16847 1.17455 0.81397 0.75848 0.55918 0.80797 0.82363 0.86746 0.07778 0.03631 0.11737 1.17446 0.81394 0.75171 0.54703 0.82418 0.89286 0.83424 0.13006 0.00885 0.09956 1.17439 0.81427 0.74281 0.62810 0.93912 0.78718 0.86532 0.20077 0.08240 0.13579 1.17440 0.81400 0.76324 0.50413 0.96628 0.82883 0.79222 0.07553 0.10882 0.20548 1.17442 0.81441 0.79099 0.13541 0.84450 0.86522 0.80439 0.14710 0.05802 0.16517 1.17431 0.81407 0.74713 0.41218 0.88545 0.90039 0.82609 -0.09261 -0.09153 0.19819 1.17454 0.81399 0.79020 0.25746 0.87708 0.84014 0.77298 0.09571 0.12109 0.16884 1.17419 0.81435 0.72362 0.73341 0.93754 0.86074 0.93434 0.21400 0.14989 0.22928 0.51412 0.19309 0.50833 0.24309 0.50480 0.19249 0.51481 0.27033 0.50988 0.19949 0.51489 0.26840 0.51272 0.27023 0.50056 0.16600 0.48178 0.15972 0.48695 0.15690 0.51010 0.27367 0.50571 0.24528 0.50631 0.25300 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 F O 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 H H H -0.216879 -0.259176 -0.441276 -0.269204 -0.247346 -0.192768 -0.396518 -0.022532 -0.518328 -0.036693 -0.076883 -0.370159 -0.232946 0.200370 0.226334 0.087968 -0.771338 0.292789 0.248583 0.302718 0.214861 0.290630 0.216705 0.217055 0.333440 0.358506 0.356153 0.216224 0.249013 0.240699 0.00000 -1.50505311e+00 -1.29284541e+00 -1.15639530e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8255 -3.2861 -2.9393 5.8371 -117.7917 -97.6685 -97.7786 9.2233 14.2153 4.3470 -13.3788 6.7444 6.6344 9.2233 14.2153 4.3470 -56.7574 -33.5556 26.2105 3.5084 8.8914 3.6123 -1.1508 15.0477 -1.8024 -16.3092 -4175.8522 -1484.3225 -301.7992 416.3004 240.3865 145.7891 99.8410 86.9836 37.0101 -835.6250 -631.2670 -296.9308 -21.4612 60.9347 52.8255 0 -898.0596925 6.478E-9 4.843E-5 -9.9467936,5.0143111,4.9324825,6.8572844,10.5687132,3.2318986 C01 [X(C10H13F1N2O4)] -1.5050531 -1.2928454 -1.1563953 @ -0.000034756 0.000013558 0.000033846 -0.000021915 0.000043779 -0.000055531 0.000001440 0.000041229 -0.000023337 0.000002809 0.000010366 -0.000028456 -0.000036353 0.000019770 0.000029880 0.000022260 -0.000035554 0.000139989 -0.000044227 0.000070903 0.000078512 0.000031981 -0.000099242 0.000053288 -0.000032055 0.000057793 -0.000047070 0.000108636 -0.000005710 -0.000132200 -0.000087634 0.000019143 0.000151217 0.000013604 -0.000134721 -0.000034966 -0.000018127 0.000069589 -0.000101280 0.000052730 0.000010440 -0.000032611 0.000011942 0.000012168 0.000024998 0.000061122 -0.000144122 -0.000089359 -0.000006281 0.000010429 -0.000020428 0.000005219 0.000003508 -0.000033486 -0.000005022 -0.000011689 0.000010273 -0.000000973 0.000012615 0.000002350 -0.000013382 0.000017676 0.000017513 0.000022272 0.000007653 -0.000010004 -0.000014147 0.000053516 0.000010653 0.000016728 0.000016460 0.000002626 -0.000010422 -0.000023088 0.000021856 0.000004749 -0.000010877 -0.000010695 -0.000016671 0.000006699 0.000015533 -0.000006302 -0.000009798 0.000008282 -0.000002944 -0.000009754 0.000009942 -0.000004281 -0.000012738 0.000008662 231.11640319999987 AuxInfo=1/0/N:17,9,13,12,15,10,11,8,16,14,1,7,6,3,5,4,2/CRV:3.3,5.3,9.3,10.3,15.1,16.1/rA:30FOOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s2s6;s8;s1s9;s2s10;s3s11;s6;s4s6s7;s13;s5s7s15;s15;s8;s9;s9;s10;s11;s12;s12;s13;s7;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000033039 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H13FN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.11640319999987 0 1 AuxInfo=1/0/N:17,9,13,12,15,10,11,8,16,14,1,7,6,3,5,4,2/CRV:3.3,5.3,9.3,10.3,15.1,16.1/rA:30FOOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s2s6;s8;s1s9;s2s10;s3s11;s6;s4s6s7;s13;s5s7s15;s15;s8;s9;s9;s10;s11;s12;s12;s13;s7;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28108.inp" -scrdir="/scratch/" chk=000033039-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 000033039 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 19 16 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 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000300 0.000097 0.031851 0.010421 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.771521e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1288.9568398869 196 460 196 64 64 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.11640319999987 AuxInfo=1/0/N:17,9,13,12,15,10,11,8,16,14,1,7,6,3,5,4,2/CRV:3.3,5.3,9.3,10.3,15.1,16.1/rA:30FOOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s2s6;s8;s1s9;s2s10;s3s11;s6;s4s6s7;s13;s5s7s15;s15;s8;s9;s9;s10;s11;s12;s12;s13;s7;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.048615 0.000000 4.828451 2.862370 0.000000 5.213139 4.184740 6.220000 0.000000 8.677804 6.298139 6.633564 4.685703 0.000000 4.620950 2.418057 4.028170 2.347367 4.114410 0.000000 6.736661 4.767223 5.937819 2.351150 2.335675 2.354941 0.000000 3.199365 1.454019 3.915806 2.755294 5.623658 1.512486 3.726833 0.000000 2.450516 2.423728 4.374567 2.988635 6.411887 2.554779 4.394389 1.555830 0.000000 1.465486 2.384375 3.795518 4.512389 7.506235 3.612905 5.700531 2.448846 1.537163 0.000000 2.438798 1.486253 2.414483 4.983499 7.124741 3.361060 5.643239 2.400782 2.434845 1.536924 0.000000 3.756172 2.518754 1.466097 5.495735 6.716329 3.630927 5.625244 3.270751 3.246432 2.544260 1.537188 0.000000 5.446720 2.738924 3.374326 3.621219 3.643888 1.398630 2.726389 2.547350 3.644499 4.337573 3.618274 3.459796 0.000000 5.411077 3.704152 5.371648 1.266443 3.657830 1.409990 1.399940 2.470433 3.102714 4.483198 4.586625 4.856258 2.459972 0.000000 6.784406 4.112440 4.286318 4.164257 2.438440 2.437041 2.433805 3.825387 4.825693 5.617063 4.931533 4.532536 1.377758 2.898022 0.000000 7.427088 5.049326 5.603183 3.692849 1.266060 2.851272 1.429929 4.361664 5.197777 6.280134 5.901783 5.604314 2.455217 2.541112 1.469745 0.000000 7.853675 5.036558 4.452176 5.673020 2.936659 3.833822 3.819408 5.081976 6.102239 6.666385 5.738647 5.089683 2.536849 4.406936 1.509211 2.553282 0.000000 3.480482 2.079515 4.823547 2.680111 5.985189 2.116291 3.980946 1.101880 2.223358 3.158855 3.222098 4.289087 3.206042 2.690121 4.380955 4.760600 5.666655 0.000000 3.349960 3.125391 4.503710 2.853363 5.907362 2.562646 3.979075 2.203705 1.102806 2.190217 3.001579 3.309254 3.571805 2.872378 4.549459 4.771096 5.833608 3.001532 0.000000 2.511082 3.223662 5.433111 2.906386 6.993584 3.249848 4.800764 2.209123 1.099293 2.188899 3.335619 4.300919 4.504861 3.444231 5.632547 5.813031 6.991945 2.383098 1.778139 0.000000 2.062463 3.359365 4.103548 5.132524 7.970106 4.348173 6.248480 3.398134 2.227876 1.104263 2.228694 2.687272 4.995037 5.120924 6.174432 6.799501 7.163654 4.180862 2.437033 2.788777 0.000000 2.520206 2.074747 2.666968 5.936228 8.062888 4.312671 6.639844 3.251928 3.353134 2.205462 1.101589 2.175403 4.466579 5.573277 5.778388 6.844570 6.444538 3.865520 4.035423 4.096414 2.798115 0.000000 4.165689 2.835975 2.132171 4.856287 5.890895 3.110460 4.818076 3.109588 2.980719 2.753851 2.196765 1.111438 2.987261 4.165922 3.911835 4.818670 4.599223 4.206511 2.697276 4.063756 2.805892 3.105158 0.000000 3.908072 3.453031 2.136679 6.334675 7.651193 4.650776 6.576576 4.184500 3.836522 2.820985 2.157704 1.111328 4.539406 5.795315 5.549061 6.579194 6.030183 5.183335 3.842545 4.806422 2.563262 2.480559 1.805138 0.000000 5.148802 2.254774 2.441614 4.450517 4.589924 2.105386 3.816932 2.674819 3.789303 4.095011 3.037960 2.833668 1.094395 3.403503 2.172304 3.472688 2.808030 3.396212 3.894380 4.741206 4.770303 3.720352 2.688915 3.928669 0.000000 7.425676 5.681194 6.937097 2.550507 2.525027 3.276284 1.025207 4.527564 5.043926 6.443438 6.539366 6.553411 3.751490 2.063659 3.360146 2.097957 4.638363 4.661997 4.569836 5.285114 6.946678 7.550915 5.701534 7.463270 4.841553 0.000000 5.656666 3.808849 0.989924 6.846739 6.739906 4.660512 6.325525 4.745366 5.109646 4.545460 3.285842 2.025080 3.852611 5.927483 4.512778 5.830954 4.428759 5.700588 5.070375 6.193978 4.675556 3.541694 2.446814 2.379417 3.013091 7.307007 0.000000 7.568970 4.700281 3.707029 6.166364 4.020030 4.057512 4.601249 5.060547 6.107126 6.427817 5.304520 4.600655 2.660079 4.923297 2.167900 3.487367 1.103296 5.695381 5.956791 7.067337 6.928846 5.868824 4.325241 5.507149 2.472786 5.507359 3.643602 0.000000 8.644377 5.731729 5.370693 6.131045 2.922115 4.470706 4.157960 5.739871 6.892320 7.537560 6.597724 6.080171 3.261345 4.892456 2.162726 2.838875 1.105154 6.161319 6.686757 7.709374 8.114550 7.255329 5.638549 7.054383 3.574191 4.860533 5.390279 1.794145 0.000000 8.437113 5.790510 4.880373 6.166123 2.918556 4.478680 4.177006 5.775230 6.598292 7.149055 6.301295 5.439106 3.270721 4.917164 2.165711 2.845284 1.105483 6.457584 6.163356 7.511102 7.502129 7.057415 4.823058 6.263491 3.588304 4.886765 4.660338 1.798357 1.767952 0.000000 C10H13FN2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.11640319999987 AuxInfo=1/0/N:17,9,13,12,15,10,11,8,16,14,1,7,6,3,5,4,2/CRV:3.3,5.3,9.3,10.3,15.1,16.1/rA:30FOOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s2s6;s8;s1s9;s2s10;s3s11;s6;s4s6s7;s13;s5s7s15;s15;s8;s9;s9;s10;s11;s12;s12;s13;s7;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7658042 0.3180630 0.2396499 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= 8256 NPrTT= 42591 LenC2= 7520 LenP2D= 25111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.53D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -897.677300284610 -897.223628750846 0.453671533764 -897.788469262144 -0.564840511299 -898.048164842646 -0.259695580502 -898.055679735457 -0.007514892811 -898.059383741615 -0.003704006158 -898.059670633341 -0.000286891725 -898.059796983223 -0.000126349883 -898.059816218596 -0.000019235373 -898.059817277882 -0.000001059286 -898.059638570490 0.000178707392 -898.059638751834 -0.000000181345 -898.059638888797 -0.000000136963 -898.059639216923 -0.000000328126 -898.059639227789 -0.000000010866 -898.059639229876 -0.000000002087 -898.059639230084 -0.000000000208 -898.059639230091 -0.000000000007 -898.059639230 18 8.940645840312e+02 -4.682362520670e+03 1.601281457522e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329985. IVT= 136926 IEndB= 136926 NGot= 4160749568 MDV= 3974242172 LenX= 3974242172 LenY= 3974203315 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749068 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202008. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.08D-15 1.08D-09 XBig12= 3.39D+02 1.37D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.08D-15 1.08D-09 XBig12= 1.93D+02 2.44D+00. 90 vectors produced by pass 2 Test12= 9.08D-15 1.08D-09 XBig12= 4.33D-01 7.92D-02. 90 vectors produced by pass 3 Test12= 9.08D-15 1.08D-09 XBig12= 3.10D-04 1.93D-03. 70 vectors produced by pass 4 Test12= 9.08D-15 1.08D-09 XBig12= 5.91D-08 2.26D-05. 7 vectors produced by pass 5 Test12= 9.08D-15 1.08D-09 XBig12= 6.34D-12 2.19D-07. 2 vectors produced by pass 6 Test12= 9.08D-15 1.08D-09 XBig12= 1.25D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 439 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.510 13.362 142.164 6.016 -1.490 85.048 321.395 41.056 253.870 30.714 -5.673 147.512 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1362.800S Tue May 2 23:36:11 2017 -24.26242 -18.80132 -18.79398 -18.75579 -18.74526 -14.07512 -14.05662 -10.05187 -10.01945 -10.01627 -10.00914 -9.98695 -9.98393 -9.96504 -9.93397 -9.93141 -9.89980 -1.08352 -0.99916 -0.98346 -0.95926 -0.95480 -0.89894 -0.85462 -0.75594 -0.75118 -0.72196 -0.65479 -0.64928 -0.62038 -0.60106 -0.57097 -0.55523 -0.51632 -0.50440 -0.50169 -0.48150 -0.47986 -0.45708 -0.44804 -0.43129 -0.41899 -0.41208 -0.40499 -0.39762 -0.38296 -0.37657 -0.36811 -0.36499 -0.36176 -0.35355 -0.34510 -0.33949 -0.32781 -0.31348 -0.31089 -0.30230 -0.29649 -0.25693 -0.25338 -0.24741 -0.24236 -0.21473 -0.20943 -0.07609 -0.04136 -0.00497 0.01046 0.03451 0.04170 0.05472 0.06667 0.07724 0.08104 0.08940 0.09636 0.10204 0.10298 0.11384 0.12362 0.12780 0.13508 0.14261 0.15664 0.16397 0.16899 0.17449 0.17861 0.18885 0.19949 0.20577 0.20911 0.21949 0.22999 0.23798 0.25341 0.26161 0.26400 0.27612 0.28083 0.29006 0.29916 0.30047 0.31278 0.31594 0.33343 0.34097 0.34889 0.35368 0.35699 0.37413 0.37644 0.38103 0.39211 0.39965 0.41199 0.42584 0.43181 0.44724 0.45587 0.46821 0.47272 0.48760 0.51207 0.52461 0.54141 0.55743 0.58357 0.59907 0.61566 0.62383 0.64132 0.65371 0.70851 0.72323 0.76579 0.77575 0.78593 0.79774 0.80118 0.81255 0.81850 0.83588 0.84551 0.86713 0.87190 0.90648 0.91593 0.91877 0.93532 0.96072 0.97063 0.99046 0.99903 1.01768 1.02679 1.03373 1.05906 1.06218 1.08079 1.10491 1.10883 1.11441 1.14898 1.14899 1.18012 1.19433 1.22565 1.24302 1.26254 1.31220 1.38078 1.44393 1.52891 1.64355 1.68189 1.70472 1.76606 1.95650 22.30560 22.38620 22.39905 22.48690 22.52496 22.54465 22.58378 22.61609 22.62400 22.72690 31.45084 31.48173 41.44981 41.52298 41.54816 41.55886 52.98559 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 F O 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 H H H -0.216866 -0.259249 -0.441235 -0.269223 -0.247334 -0.193016 -0.396577 -0.021898 -0.518470 -0.036720 -0.076957 -0.370292 -0.232775 0.200471 0.226378 0.087972 -0.771384 0.292596 0.248563 0.302715 0.214861 0.290641 0.216730 0.217075 0.333439 0.358492 0.356152 0.216220 0.248999 0.240691 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 F O O O O N N C C C C C C C C C C -0.216866 -0.259249 -0.085083 -0.269223 -0.247334 -0.193016 -0.038085 0.270699 0.032808 0.178141 0.213684 0.063514 0.100664 0.200471 0.226378 0.087972 -0.065474 0.00000 -1.25465559e+00 1.39738880e+00 1.32170099e+00 1.71510055e+02 1.33624800e+01 1.42163969e+02 6.01571278e+00 -1.48986150e+00 8.50483399e+01 -13.3556 -7.4284 -0.0009 -0.0005 -0.0005 5.2845 35.0144 41.2008 70.3002 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.5026 40.9454 70.2435 84.3674 118.1574 123.0346 136.0575 162.6742 183.5447 194.2362 236.5558 272.9759 274.1128 296.4794 317.8484 322.3704 375.7626 383.2607 421.8861 442.5324 465.4457 503.6665 548.0185 613.7126 663.2524 704.5542 715.1503 717.9337 740.7383 761.7319 777.3504 807.3066 820.7075 845.3007 932.2124 937.8808 943.6854 966.7771 983.3577 1010.4010 1032.4179 1052.8979 1056.4658 1069.3492 1072.4699 1089.0076 1134.4532 1174.9201 1197.0118 1224.3331 1227.3188 1239.6308 1246.5597 1258.8952 1281.4416 1301.0923 1325.8630 1337.7131 1345.5998 1359.3334 1368.9410 1402.9460 1410.6682 1419.4642 1439.1462 1452.8353 1472.1888 1473.6287 1612.3522 1626.8299 1655.9860 2941.1430 2985.1797 2992.9459 3044.3813 3060.8354 3064.4904 3065.6169 3093.4972 3096.0773 3128.4901 3154.8642 3524.1661 3574.2851 4.1023 7.1560 6.6042 4.7610 5.1267 3.2199 1.1861 5.0308 6.0965 3.7227 4.9373 1.3249 2.7336 3.4405 5.1860 7.4841 7.5602 7.4062 3.5296 2.8732 6.6627 3.1341 5.5755 4.7884 4.1855 2.0991 5.9943 5.5736 6.6439 4.5542 2.2819 3.3584 3.4892 3.5763 2.5238 2.9565 1.3755 4.1669 2.0503 1.8154 3.8753 2.2508 1.9294 2.3864 1.9851 3.1401 5.7512 1.3129 1.1485 3.4857 1.2616 1.7984 1.2809 2.1343 1.3149 1.5166 1.4183 1.5639 1.2588 1.5652 1.7482 1.5549 2.8294 1.4202 1.0839 1.0440 1.0784 1.0758 5.5367 10.4807 5.7802 1.0549 1.0363 1.1062 1.0704 1.0824 1.0974 1.0886 1.0885 1.1005 1.1002 1.0950 1.0770 1.0667 0.0029 0.0071 0.0192 0.0200 0.0422 0.0287 0.0129 0.0784 0.1210 0.0828 0.1628 0.0582 0.1210 0.1782 0.3087 0.4583 0.6289 0.6410 0.3701 0.3315 0.8504 0.4684 0.9866 1.0626 1.0848 0.6139 1.8063 1.6926 2.1479 1.5569 0.8124 1.2896 1.3847 1.5056 1.2922 1.5322 0.7217 2.2946 1.1681 1.0920 2.4337 1.4701 1.2688 1.6078 1.3452 2.1941 4.3610 1.0678 0.9696 3.0785 1.1197 1.6282 1.1728 1.9929 1.2721 1.5126 1.4690 1.6489 1.3429 1.7040 1.9303 1.8032 3.3174 1.6860 1.3227 1.2983 1.3771 1.3764 8.4804 16.3428 9.3392 5.3765 5.4411 5.8380 5.8451 5.9744 6.0719 6.0280 6.1370 6.2152 6.3446 6.4211 7.8809 8.0293 6.9745 0.9241 3.9518 1.8954 5.5610 1.1437 0.3540 9.7049 4.9099 18.7709 2.5639 115.7644 33.0786 29.7801 4.7750 4.7036 6.4588 8.0819 6.6903 16.0724 9.2095 30.7308 14.8003 0.1644 8.6923 9.1905 7.6438 11.1006 11.1923 2.4842 109.8099 12.6830 1.9444 26.8288 12.8256 55.5411 14.6027 64.2950 19.0376 10.2367 42.2011 45.8952 64.5927 25.2204 38.5841 29.3550 16.3907 10.9191 35.6768 11.6646 3.3409 10.4512 8.3418 207.3016 6.0931 43.6472 21.2819 41.5664 4.6938 1.3374 11.2525 64.6503 45.4554 1.1530 18.5935 11.3173 6.8910 4.0801 189.2362 289.0819 564.4882 43.2049 23.5528 55.6200 5.4130 36.8306 15.3079 5.5363 14.5673 14.9534 2.7750 30.8191 55.0340 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