Gaussian 09 GINC-KIMIK2153 CBGUSER 000117001 EM64L-G09RevD.01 28-Aug-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 276.1188999999999 0 1 AuxInfo=1/0/N:18,17,19,20,13,12,15,14,16,9,8,10,11,4,3,6,7,2,1,5/CRV:5.3,6.3,7.3,8.3,9.3,18.1,19.1,20.1/rA:32O1O1OOO1OONNNNC3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;;;;;s8s10;s9s12;s1s8s9;s2s11s13;s5s10s11;s3s8;s4s9;s6s10;s7s11;s17;s17;s18;s18;s19;s19;s20;s20;s3;s4;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30813.inp" -scrdir="/scratch/" chk=000117001.chk nprocshared=12 mem=21GB #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 000117001 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 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 17 17 18 18 19 19 20 20 14 15 17 29 18 30 16 19 31 20 32 12 14 17 13 14 18 12 16 19 15 16 20 13 15 21 22 23 24 25 26 27 28 1.2227 1.2273 1.4145 0.9723 1.4145 0.9723 1.2361 1.4145 0.9722 1.4146 0.9722 1.393 1.4335 1.4403 1.3757 1.4201 1.4415 1.3828 1.4178 1.4572 1.405 1.4251 1.4597 1.342 1.4673 1.089 1.0959 1.0952 1.0915 1.0882 1.096 1.0945 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 19 20 12 12 14 13 13 14 12 12 16 15 15 16 8 8 10 9 9 12 1 1 8 2 2 11 5 5 10 3 3 3 8 8 21 4 4 4 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 3 4 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 29 30 31 32 14 17 17 14 18 18 16 19 19 16 20 20 10 13 13 12 15 15 8 9 9 11 13 13 10 11 11 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 107.1357 107.1356 107.141 107.1616 108.9588 128.8354 122.2058 108.385 125.81 125.805 121.1713 121.1942 117.6345 126.1009 116.9536 116.9455 130.5622 107.6757 121.7621 110.7355 126.5739 122.6906 127.9482 127.8068 104.2449 125.4917 121.5546 112.9536 122.9804 121.7033 115.3162 109.0392 112.9711 106.7608 113.4841 107.8726 106.3399 109.0393 107.46 111.4954 108.0513 112.6398 107.9605 109.0288 113.3766 106.7382 113.4433 108.8787 105.01 109.0351 108.729 108.9347 110.4411 110.7981 108.8616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 30 30 30 31 31 31 32 32 32 14 14 17 17 12 12 17 17 12 12 12 14 14 14 14 14 18 18 13 13 18 18 13 13 13 14 14 14 16 16 19 19 12 12 19 19 12 12 12 16 16 16 16 16 20 20 15 15 20 20 15 15 15 16 16 16 8 8 10 10 9 9 12 12 3 3 3 4 4 4 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 12 12 12 12 14 14 14 14 17 17 17 17 17 17 13 13 13 13 14 14 14 14 18 18 18 18 18 18 12 12 12 12 16 16 16 16 19 19 19 19 19 19 15 15 15 15 16 16 16 16 20 20 20 20 20 20 13 13 13 13 15 15 15 15 8 21 22 9 23 24 10 25 26 11 27 28 10 13 10 13 1 9 1 9 3 21 22 3 21 22 12 15 12 15 1 8 1 8 4 23 24 4 23 24 8 13 8 13 5 11 5 11 6 25 26 6 25 26 2 13 2 13 5 10 5 10 7 27 28 7 27 28 9 15 9 15 2 11 2 11 177.6928 -55.1401 61.3974 -177.9359 -61.0525 57.0654 178.1572 -54.4301 60.6969 -179.8211 -59.3518 59.1507 179.9124 -0.0377 -0.1935 179.8565 179.9721 0.0168 0.0696 -179.8857 90.001 -36.8741 -154.4163 -90.1174 143.0075 25.4654 -0.0341 179.9905 179.9546 -0.0209 -179.9458 0.0095 0.0655 -179.9791 -89.9921 153.501 34.3356 89.9946 -26.5123 -145.6777 179.8366 -0.2194 -0.2233 179.7208 179.7733 -0.1597 -0.1689 179.8981 90.0021 -37.3727 -153.9001 -90.0557 142.5695 26.0421 179.0139 -0.8795 -0.9848 179.1218 -179.1743 0.7597 0.8244 -179.2416 89.9986 -29.4131 -150.1184 -90.0003 150.588 29.8828 0.0444 -179.979 -179.9109 0.0657 0.5193 -179.5826 -179.4535 0.4446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 192 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 9280 LenP2D= 30423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.21D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00449 0.00486 0.00514 0.00666 0.01046 0.01153 0.01165 0.01324 0.01358 0.01423 0.01443 0.01464 0.01613 0.01730 0.01844 0.02110 0.02862 0.03720 0.03937 0.04690 0.05068 0.06673 0.07048 0.07142 0.07492 0.07771 0.07920 0.08042 0.08137 0.11510 0.11798 0.11897 0.12281 0.14149 0.14211 0.14303 0.14917 0.15766 0.15924 0.16474 0.22070 0.22247 0.22643 0.22954 0.23574 0.24242 0.24715 0.24837 0.24878 0.25092 0.25135 0.25439 0.25683 0.27284 0.28826 0.30301 0.33414 0.33741 0.33958 0.34192 0.34278 0.34379 0.34561 0.34744 0.34860 0.35180 0.35838 0.37063 0.37766 0.39416 0.39909 0.40036 0.40932 0.41814 0.42426 0.43562 0.43909 0.45934 0.47194 0.48510 0.51496 0.52173 0.52651 0.52953 0.53603 0.60674 0.67479 0.81737 0.89055 0.92871 RFO step: Lambda=-3.88896624D-07. 1 2 0.00111959 0.00000072 0.00000094 0.00000077 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.37376 2.43553 2.75357 1.87138 2.70895 1.90034 2.38454 2.74413 1.87113 2.71584 1.88167 2.62621 2.75765 2.77859 2.66946 2.64318 2.81304 2.61814 2.70972 2.81137 2.69764 2.66684 2.84537 2.64383 2.69644 2.07800 2.08718 2.07908 2.09559 2.07820 2.08129 2.09048 2.07334 1.92513 1.87663 1.92204 1.87241 1.90162 2.28318 2.09827 1.91653 2.18798 2.17865 2.08649 2.15014 2.04465 2.20423 2.01173 2.06598 2.26359 1.88743 2.13182 1.88503 2.27020 2.12581 2.18267 2.26677 1.83360 2.08703 2.21395 1.98220 2.10867 2.14983 2.02468 1.96788 1.84182 1.95725 1.91731 1.83861 1.94297 1.96190 1.88689 1.95171 1.85302 1.87911 1.92903 1.95955 1.85395 1.95902 1.89704 1.85015 1.94492 1.95114 1.95522 1.87680 1.86466 1.86621 1.94875 1.33476 -2.85547 -0.73720 1.24350 -3.00010 -0.87263 1.41255 -2.79934 -0.66969 -1.21930 0.87306 3.02057 3.08506 -0.02791 -0.04030 3.12990 -3.12638 0.03236 0.00100 -3.12344 1.26581 -0.78306 -2.87745 -1.85802 2.37629 0.28190 0.00852 -3.06227 -3.14067 0.07172 3.13525 -0.02463 0.00121 3.12451 -0.97064 -3.03035 1.18654 2.16224 0.10253 -1.96377 3.06933 -0.10438 -0.00398 3.10549 -3.01331 0.12903 0.06408 -3.07678 1.30951 -0.73624 -2.82881 -1.76533 2.47211 0.37954 3.05997 -0.08491 -0.02677 3.11153 3.10880 -0.03355 -0.08918 3.05166 1.07638 -1.06838 3.12607 -2.01497 2.12346 0.03472 0.01241 3.09026 -3.10318 -0.02533 0.03113 -3.10688 -3.03122 0.11395 0.00000 0.00001 -0.00006 -0.00001 0.00006 0.00005 -0.00004 0.00001 0.00000 -0.00006 0.00012 0.00000 -0.00003 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00008 -0.00007 0.00029 0.00003 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00006 0.00006 -0.00004 0.00010 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00002 0.00001 -0.00002 0.00005 -0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00007 -0.00005 0.00000 -0.00002 0.00002 0.00002 -0.00005 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00004 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00004 0.00003 -0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00004 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00004 -0.00001 -0.00001 -0.00004 0.00005 0.00001 0.00012 -0.00003 -0.00003 0.00003 0.00001 0.00015 0.00005 0.00002 0.00001 -0.00006 0.00002 0.00003 -0.00011 -0.00002 0.00006 -0.00005 0.00010 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00004 0.00005 0.00002 -0.00019 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00006 0.00002 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0.00004 -0.00019 0.00085 0.00003 -0.00001 -0.00007 0.00005 0.00001 -0.00002 -0.00003 0.00000 0.00011 0.00012 -0.00019 0.00015 -0.00013 0.00043 0.00001 0.00005 -0.00007 0.00001 -0.00011 0.00009 0.00003 0.00001 -0.00001 0.00003 -0.00013 0.00006 0.00001 -0.00003 0.00001 -0.00001 0.00020 -0.00008 0.00004 -0.00006 0.00002 0.00007 -0.00013 0.00005 -0.00001 -0.00001 0.00002 -0.00002 -0.00024 0.00023 -0.00024 0.00016 0.00010 -0.00008 0.00001 0.00003 0.00002 0.00003 0.00000 -0.00001 -0.00006 -0.00012 0.00012 -0.00004 0.00012 -0.00020 0.00033 0.00044 -0.00014 -0.00032 -0.00016 -0.00033 -0.00079 -0.00069 0.00100 0.00098 0.00100 -0.00033 -0.00022 -0.00019 -0.00105 -0.00114 -0.00082 0.00012 0.00020 0.00065 0.00073 -0.00012 0.00013 -0.00059 -0.00034 -0.00092 -0.00044 -0.00053 -0.00033 0.00014 0.00005 0.00054 -0.00110 -0.00006 -0.00170 -0.00014 -0.00041 0.00045 0.00019 0.00077 0.00079 0.00077 0.00008 0.00010 0.00008 -0.00033 -0.00042 -0.00088 -0.00098 -0.00038 -0.00083 0.00015 -0.00030 0.00104 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0.00163 0.00169 0.00163 -0.00054 -0.00041 -0.00042 -0.00071 -0.00054 -0.00058 0.00007 0.00017 0.00092 0.00101 -0.00001 0.00021 -0.00075 -0.00053 -0.00110 -0.00057 -0.00064 -0.00017 0.00036 0.00029 0.00062 -0.00091 -0.00063 -0.00217 -0.00028 -0.00051 0.00097 0.00074 0.00024 0.00027 0.00021 -0.00120 -0.00117 -0.00123 -0.00010 -0.00021 -0.00092 -0.00102 -0.00052 -0.00106 0.00024 -0.00030 0.00110 0.00109 0.00092 0.00030 0.00030 0.00013 -0.00012 -0.00101 0.00095 0.00006 0.00118 0.00174 0.00007 0.00063 -0.00174 -0.00203 -0.00155 -0.00076 -0.00105 -0.00056 -0.00048 0.00092 -0.00039 0.00100 0.00034 0.00131 -0.00138 -0.00041 2.37376 2.43551 2.75340 1.87136 2.70917 1.90035 2.38454 2.74423 1.87114 2.71548 1.88178 2.62628 2.75757 2.77869 2.66947 2.64318 2.81291 2.61817 2.70973 2.81134 2.69777 2.66664 2.84623 2.64385 2.69640 2.07792 2.08724 2.07910 2.09555 2.07818 2.08129 2.09060 2.07347 1.92490 1.87683 1.92193 1.87265 1.90164 2.28321 2.09822 1.91653 2.18785 2.17877 2.08652 2.15015 2.04465 2.20423 2.01160 2.06606 2.26359 1.88740 2.13184 1.88503 2.27036 2.12575 2.18272 2.26670 1.83360 2.08710 2.21383 1.98225 2.10867 2.14979 2.02472 1.96788 1.84152 1.95751 1.91707 1.83883 1.94303 1.96186 1.88684 1.95168 1.85312 1.87914 1.92903 1.95951 1.85389 1.95889 1.89719 1.85014 1.94500 1.95112 1.95545 1.87710 1.86467 1.86596 1.94844 1.33454 -2.85617 -0.73788 1.24513 -2.99841 -0.87100 1.41201 -2.79974 -0.67011 -1.22001 0.87252 3.01999 3.08514 -0.02775 -0.03939 3.13091 -3.12639 0.03257 0.00025 -3.12397 1.26471 -0.78363 -2.87809 -1.85820 2.37664 0.28219 0.00915 -3.06318 -3.14131 0.06955 3.13498 -0.02514 0.00219 3.12526 -0.97040 -3.03008 1.18674 2.16104 0.10136 -1.96501 3.06922 -0.10459 -0.00490 3.10447 -3.01383 0.12796 0.06432 -3.07708 1.31061 -0.73515 -2.82789 -1.76503 2.47240 0.37966 3.05985 -0.08592 -0.02581 3.11160 3.10998 -0.03181 -0.08910 3.05229 1.07464 -1.07041 3.12452 -2.01573 2.12241 0.03416 0.01193 3.09118 -3.10357 -0.02432 0.03148 -3.10557 -3.03260 0.11354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000289 0.000035 0.005847 0.001120 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.097238e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 17 17 18 18 19 19 20 20 14 15 17 29 18 30 16 19 31 20 32 12 14 17 13 14 18 12 16 19 15 16 20 13 15 21 22 23 24 25 26 27 28 1.2561 1.2888 1.4571 0.9903 1.4335 1.0056 1.2618 1.4521 0.9902 1.4372 0.9957 1.3897 1.4593 1.4704 1.4126 1.3987 1.4886 1.3855 1.4339 1.4877 1.4275 1.4112 1.5057 1.3991 1.4269 1.0996 1.1045 1.1002 1.1089 1.0997 1.1014 1.1062 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 17 18 19 20 12 12 14 13 13 14 12 12 16 15 15 16 8 8 10 9 9 12 1 1 8 2 2 11 5 5 10 3 3 3 8 8 21 4 4 4 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 3 4 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 29 30 31 32 14 17 17 14 18 18 16 19 19 16 20 20 10 13 13 12 15 15 8 9 9 11 13 13 10 11 11 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 110.3016 107.5229 110.1247 107.2813 108.955 130.8165 120.2223 109.8091 125.362 124.8274 119.5472 123.1937 117.1497 126.2931 115.2638 118.3717 129.694 108.1416 122.1442 108.0044 130.0727 121.7999 125.0578 129.8763 105.0573 119.5778 126.8499 113.5719 120.8178 123.1763 116.0058 112.751 105.5285 112.1424 109.8539 105.3448 111.3239 112.4085 108.1108 111.8247 106.1705 107.6648 110.5255 112.2737 106.2233 112.2434 108.6923 106.0055 111.4358 111.7919 112.0256 107.5327 106.837 106.9261 111.6549 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 29 29 29 30 30 30 31 31 31 32 32 32 14 14 17 17 12 12 17 17 12 12 12 14 14 14 14 14 18 18 13 13 18 18 13 13 13 14 14 14 16 16 19 19 12 12 19 19 12 12 12 16 16 16 16 16 20 20 15 15 20 20 15 15 15 16 16 16 8 8 10 10 9 9 12 3 3 3 4 4 4 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 12 12 12 12 14 14 14 14 17 17 17 17 17 17 13 13 13 13 14 14 14 14 18 18 18 18 18 18 12 12 12 12 16 16 16 16 19 19 19 19 19 19 15 15 15 15 16 16 16 16 20 20 20 20 20 20 13 13 13 13 15 15 15 8 21 22 9 23 24 10 25 26 11 27 28 10 13 10 13 1 9 1 9 3 21 22 3 21 22 12 15 12 15 1 8 1 8 4 23 24 4 23 24 8 13 8 13 5 11 5 11 6 25 26 6 25 26 2 13 2 13 5 10 5 10 7 27 28 7 27 28 9 15 9 15 2 11 2 76.4759 -163.6066 -42.2386 71.2473 -171.893 -49.9982 80.9331 -160.3901 -38.3702 -69.861 50.0228 173.0657 176.7612 -1.5993 -2.3093 179.3302 -179.1286 1.8541 0.0573 -178.96 72.5257 -44.8662 -164.866 -106.4569 136.1512 16.1514 0.4883 -175.4552 -179.9473 4.1091 179.6367 -1.4114 0.0695 179.0214 -55.6136 -173.626 67.9835 123.8871 5.8747 -112.5158 175.8594 -5.9807 -0.2282 177.9317 -172.6497 7.3927 3.6713 -176.2863 75.0293 -42.1836 -162.079 -101.1458 141.6412 21.7459 175.3234 -4.8652 -1.5337 178.2777 178.1211 -1.9224 -5.1094 174.8472 61.6721 -61.2134 179.1106 -115.4491 121.6654 1.9894 0.7108 177.0591 -177.7993 -1.4511 1.7838 -178.0113 -173.6761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.1188999999999 AuxInfo=1/0/N:18,17,19,20,13,12,15,14,16,9,8,10,11,4,3,6,7,2,1,5/CRV:5.3,6.3,7.3,8.3,9.3,18.1,19.1,20.1/rA:32O1O1OOO1OONNNNC3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;;;;;s8s10;s9s12;s1s8s9;s2s11s13;s5s10s11;s3s8;s4s9;s6s10;s7s11;s17;s17;s18;s18;s19;s19;s20;s20;s3;s4;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.300537 0.000000 3.528007 6.562694 0.000000 3.591827 3.287778 5.869903 0.000000 7.065852 4.666894 5.874925 6.987994 0.000000 5.844908 6.160513 4.161711 7.459378 3.335405 0.000000 7.763353 3.343793 7.571740 6.041074 3.295346 6.309056 0.000000 2.388638 4.556641 2.324741 4.326342 4.844517 3.590327 6.194785 0.000000 2.374999 2.929875 4.305066 2.325762 5.421916 5.272899 5.555711 2.252452 0.000000 4.814946 4.089596 3.756051 5.462268 2.333743 2.338445 4.383965 2.521525 3.549881 0.000000 5.829347 2.341468 5.811553 4.965817 2.326090 4.384196 2.340618 4.119160 3.713506 2.401944 0.000000 3.487804 3.572865 3.266113 4.289834 3.578454 3.182560 4.861717 1.393026 2.236297 1.382848 2.745007 0.000000 3.455190 2.354536 4.286334 3.219446 4.060192 4.364309 4.397582 2.208365 1.375712 2.380580 2.394781 1.342044 0.000000 1.222704 4.295668 3.220528 3.253871 5.868195 4.931608 6.596032 1.433492 1.420133 3.660140 4.618449 2.300642 2.267544 0.000000 4.840524 1.227265 5.577748 3.637849 3.634210 4.967681 3.146312 3.620127 2.539902 2.863066 1.405014 2.465997 1.467293 3.695881 0.000000 5.903121 3.656590 5.106663 5.801092 1.236142 3.163058 3.160811 3.780889 4.186909 1.417821 1.425147 2.439698 2.824076 4.691410 2.522838 0.000000 2.963973 5.970182 1.414471 5.595667 5.461586 3.398625 7.303281 1.440315 3.638730 3.196253 5.258582 2.555659 3.615664 2.515988 4.971363 4.604232 0.000000 3.019815 2.875516 5.592789 1.414515 6.489349 6.647465 5.978657 3.659295 1.441518 4.862538 4.470503 3.624314 2.508225 2.547553 3.093457 5.265315 4.990658 0.000000 5.431138 5.546725 3.440075 6.682927 2.778224 1.414549 5.491238 3.049228 4.701638 1.457152 3.736183 2.474445 3.713309 4.434387 4.320155 2.459682 3.037512 6.098639 0.000000 7.196166 2.795583 7.225698 5.855046 2.747609 5.483501 1.414567 5.576937 4.966330 3.731274 1.459671 4.204578 3.741320 6.003573 2.442106 2.459059 6.708286 5.465245 4.918484 0.000000 3.910935 6.351465 2.094963 6.445777 5.118223 2.527293 7.394879 2.123777 4.329553 3.047558 5.304657 2.826929 4.048413 3.371112 5.260663 4.435515 1.088976 5.725310 2.511319 6.702690 0.000000 2.596217 6.533594 2.023774 5.793025 6.455955 4.195826 8.207816 2.060159 3.920541 4.171846 6.095427 3.366048 4.218939 2.594132 5.644914 5.556235 1.095866 5.119943 4.058327 7.550090 1.748789 0.000000 2.700646 3.889446 5.826553 2.032223 7.362309 7.122190 7.049278 3.984076 2.062966 5.579188 5.432530 4.262524 3.330872 2.661846 4.083831 6.130924 5.156449 1.095194 6.700985 6.464270 5.931617 5.049704 0.000000 3.974606 2.304082 6.420201 2.079369 6.403941 6.875538 5.621386 4.318823 2.116777 5.080763 4.227773 4.003682 2.741210 3.392266 2.844672 5.228239 5.706032 1.091521 6.419049 5.008477 6.308191 5.891314 1.768648 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3.943726 4.236845 2.889592 4.018161 2.599416 5.071257 6.212800 1.983507 6.569760 4.516561 6.838101 6.502061 2.884074 2.307923 6.734479 7.086848 4.528146 5.572208 6.700674 0.000000 6.477834 6.561732 4.580259 7.954978 3.229864 0.990161 6.773234 4.223033 5.830490 2.812527 4.582381 3.733818 4.876688 5.559390 5.324271 3.342500 4.106643 7.219499 2.019536 5.615877 3.225132 4.992741 7.816605 7.298637 2.870398 2.302245 6.012626 5.335509 5.538217 7.697561 0.000000 7.349127 2.149708 7.810752 4.443479 4.527885 7.229760 0.995737 6.166481 5.012698 4.915589 2.682589 4.954116 4.059630 6.219167 2.707983 3.938415 7.498963 5.138878 6.245060 1.976646 7.779384 8.218348 6.181584 5.201879 6.759146 6.212081 2.305618 2.869029 8.023530 3.501557 7.237137 0.000000 0.4002220 0.3343296 0.1942200 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= 218 218 218 218 218 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 9304 LenP2D= 30494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.33D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1093.89564129202 -1093.96282152323 -0.067180231209 -1094.18793435088 -0.225112827652 -1092.69097173205 1.496962618829 -1094.27207598932 -1.581104257275 -1094.39692445424 -0.124848464919 -1094.40742410047 -0.010499646226 -1094.40820131212 -0.000777211647 -1094.40830058696 -0.000099274845 -1094.40831013831 -0.000009551351 -1094.40839071455 -0.000080576234 -1094.40838476605 0.000005948500 -1094.40839165142 -0.000006885371 -1094.40839170337 -0.000000051949 -1094.40839177208 -0.000000068714 -1094.40839177675 -0.000000004667 -1094.40839177697 -0.000000000220 -1094.40839177702 -0.000000000051 -1094.40839177700 0.000000000018 -1094.40839178 19 1.091153878946e+03 -6.011832051255e+03 2.103790202356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400974. IVT= 173174 IEndB= 173174 NGot= 2818572288 MDV= 2500866515 LenX= 2500866515 LenY= 2500815898 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.91996740e-02 -1.65925787e+00 9.87605477e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.042965361 0.002033619 0.003512461 -0.023733739 0.051783333 0.008201685 -0.012542804 -0.001514894 -0.032547370 -0.004807249 -0.000302255 -0.031234117 -0.018590882 -0.020661785 -0.002187279 0.012823862 0.002304466 0.032221017 0.005427303 0.001003826 -0.031866276 -0.002191858 -0.017717850 0.004734514 0.013121384 0.002077749 0.006949140 0.006959125 -0.019216337 -0.008820886 -0.014792051 -0.009232520 0.005253546 0.003931488 -0.021848358 -0.002451582 -0.048040306 0.031282432 0.002126469 -0.030624552 0.011209051 -0.002413143 0.045834375 -0.036011257 -0.006027470 0.011388074 0.020489210 0.001851809 0.018075910 0.015782410 0.022374581 0.019144003 -0.005415849 0.017063156 -0.026869566 0.003101294 -0.023169214 -0.002132338 -0.003511565 0.015954933 -0.012375729 -0.003343788 0.007591419 0.005335705 0.008147917 0.010566802 0.009654065 -0.006082339 0.009400147 -0.011086274 -0.005599588 0.003682416 0.012963525 0.008463733 -0.005858200 -0.010083492 0.006868851 -0.007505116 0.009952821 0.005123525 0.009035262 0.003163747 -0.011162551 0.007040997 0.011387657 -0.013340674 -0.008333871 0.001221278 0.017472931 -0.004384074 -0.000007636 -0.018602301 0.004656341 -0.015471206 0.006419562 -0.005418096 0.051783333 0.016780370 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1094.48053895255 -1094.48056439138 -0.000025438834 -1094.48056185247 0.000002538904 -1094.48056495808 -0.000003105607 -1094.48056507976 -0.000000121681 -1094.48056509790 -0.000000018133 -1094.48056510142 -0.000000003527 -1094.48056510167 -0.000000000245 -1094.48056510165 0.000000000019 -1094.48056510168 -0.000000000031 -1094.48056510 10 1.089874258248e+03 -5.988581580583e+03 2.091962879813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400974. IVT= 173174 IEndB= 173174 NGot= 2818572288 MDV= 2500866515 LenX= 2500866515 LenY= 2500815898 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 O O V V V V 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13252 0.85918 0.97515 0.84994 1.02151 1.26892 1.09061 0.21694 0.42186 0.39895 1.13247 0.85926 0.95966 0.89282 1.27768 1.02345 1.08579 0.46688 0.24129 0.42478 1.13235 0.85950 0.94617 0.90280 1.24119 1.21216 0.98838 0.45678 0.45269 0.24201 1.13233 0.85949 0.94536 0.90663 1.05374 1.23895 1.15467 0.25794 0.47645 0.40584 1.13252 0.85918 0.97263 0.86261 1.13766 1.17318 1.07122 0.30832 0.34677 0.39737 1.13234 0.85950 0.94582 0.90221 1.13596 1.27134 1.03621 0.36774 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0.74973 0.66395 1.03839 0.72828 0.80736 0.23615 0.08324 0.08096 1.17445 0.81421 0.75424 0.62096 0.78518 0.92929 0.84671 0.10172 0.16791 0.09931 0.50860 0.19200 0.50726 0.22925 0.51117 0.22869 0.51262 0.26314 0.50770 0.18902 0.50705 0.22291 0.51157 0.25283 0.50942 0.22044 0.48270 0.14856 0.46149 0.15306 0.48229 0.14466 0.47276 0.14559 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O O O N N N N C C C C C C C C C H H H H H H H H H H H H -0.235580 -0.364091 -0.434035 -0.431397 -0.261439 -0.430893 -0.415339 -0.232614 -0.212582 -0.183732 -0.229939 0.351333 0.128824 0.180641 0.250542 0.240254 -0.369679 -0.314862 -0.376658 -0.293980 0.299393 0.263487 0.260148 0.224241 0.303282 0.270041 0.235600 0.270142 0.368739 0.385446 0.373053 0.381656 0.00000 1.06669012e-01 -1.15725094e+00 9.88696932e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2711 -2.9414 2.5130 3.8782 -132.3184 -124.7230 -113.1703 -5.0499 -8.6453 4.7990 -8.9145 -1.3191 10.2336 -5.0499 -8.6453 4.7990 19.6284 -1.0883 2.6362 -26.1344 -10.9365 17.3403 11.8258 -7.5184 28.9382 11.2505 -3726.7061 -3194.0979 -281.7734 -16.3213 -236.1978 167.4363 20.7155 -83.3829 19.2707 -1080.5111 -600.9759 -515.6243 52.8602 22.3572 37.7760 0 -1094.4805651 4.316E-9 5.94E-5 -6.6277006,-0.980747,7.6084476,-3.7544768,-6.4275914,3.5679035 C01[X(C9H12N4O7)] 0.106669 -1.1572509 0.9886969 @ -0.000001825 0.000008254 0.000007777 0.000020096 0.000014136 0.000042490 -0.000031117 -0.000010509 0.000046583 0.000029605 -0.000008483 -0.000018928 0.000025065 0.000031968 0.000006281 0.000000738 -0.000009812 0.000009380 0.000000667 -0.000148736 0.000017604 -0.000003843 -0.000012267 0.000032672 0.000034704 -0.000010928 0.000076434 0.000015257 -0.000036741 0.000073678 0.000196449 -0.000206959 0.000060565 -0.000031767 -0.000023445 0.000006474 0.000006453 0.000107404 -0.000107792 -0.000019709 -0.000024790 -0.000006195 0.000027551 -0.000051027 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CBGUSER 000117001 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H12N4O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.1188999999999 0 1 AuxInfo=1/0/N:18,17,19,20,13,12,15,14,16,9,8,10,11,4,3,6,7,2,1,5/CRV:5.3,6.3,7.3,8.3,9.3,18.1,19.1,20.1/rA:32O1O1OOO1OONNNNC3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;;;;;s8s10;s9s12;s1s8s9;s2s11s13;s5s10s11;s3s8;s4s9;s6s10;s7s11;s17;s17;s18;s18;s19;s19;s20;s20;s3;s4;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3158.inp" -scrdir="/scratch/" chk=000117001-Freq.chk nprocshared=12 mem=21GB #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 000117001 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 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000252 0.000077 0.039356 0.009300 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.676512e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1712.2638449137 224 528 224 75 75 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.1188999999999 AuxInfo=1/0/N:18,17,19,20,13,12,15,14,16,9,8,10,11,4,3,6,7,2,1,5/CRV:5.3,6.3,7.3,8.3,9.3,18.1,19.1,20.1/rA:32O1O1OOO1OONNNNC3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;;;;;s8s10;s9s12;s1s8s9;s2s11s13;s5s10s11;s3s8;s4s9;s6s10;s7s11;s17;s17;s18;s18;s19;s19;s20;s20;s3;s4;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.510754 0.000000 3.799054 6.736096 0.000000 4.132488 2.767125 6.502881 0.000000 7.108152 4.699943 5.710463 6.803814 0.000000 5.711471 6.417577 3.599411 7.501747 3.527634 0.000000 7.712225 2.806102 7.711475 5.215577 3.832893 6.841830 0.000000 2.411062 4.683193 2.437691 4.572161 4.841050 3.457869 6.245715 0.000000 2.405656 3.109786 4.506893 2.428542 5.485232 5.298403 5.433503 2.268569 0.000000 4.842257 4.171995 3.600007 5.418203 2.345703 2.441241 4.626137 2.512034 3.598606 0.000000 5.881121 2.348449 5.764476 4.622182 2.352183 4.588712 2.437057 4.113087 3.762841 2.412934 0.000000 3.523657 3.679880 3.274140 4.328725 3.585435 3.188424 4.942545 1.389729 2.274766 1.385458 2.741286 0.000000 3.529195 2.429589 4.428771 3.081606 4.100387 4.473673 4.295612 2.258202 1.412616 2.437094 2.388096 1.399053 0.000000 1.256138 4.439813 3.466958 3.578026 5.893713 4.857049 6.523623 1.459284 1.398712 3.678882 4.629700 2.319129 2.300229 0.000000 4.891503 1.288827 5.613393 3.231140 3.681239 5.141529 2.971013 3.617878 2.574239 2.888525 1.427527 2.469270 1.426895 3.695649 0.000000 5.938990 3.673681 4.992367 5.592397 1.261847 3.368358 3.477058 3.773864 4.228865 1.433921 1.411233 2.436187 2.840480 4.703750 2.532652 0.000000 2.930960 6.129767 1.457127 5.936375 5.504770 3.177219 7.479523 1.470367 3.665775 3.236327 5.302021 2.600891 3.705240 2.539995 5.013300 4.654345 0.000000 3.065082 3.118253 5.868261 1.433515 6.622898 6.745038 5.788667 3.718673 1.488597 4.971050 4.591017 3.714838 2.577862 2.559400 3.196104 5.371242 5.046955 0.000000 5.489400 5.655677 3.167823 6.759580 2.770739 1.452132 5.829796 3.092534 4.790437 1.487713 3.764779 2.527774 3.817031 4.504477 4.374909 2.493253 3.118403 6.241606 0.000000 7.283534 2.717209 7.207747 5.379594 2.831982 5.800202 1.437159 5.614960 5.038267 3.795986 1.505706 4.246617 3.754776 6.046912 2.477839 2.505632 6.801158 5.594679 4.994689 0.000000 3.826083 6.490889 2.047030 6.676044 5.184380 2.311430 7.655811 2.114100 4.313051 3.131732 5.353012 2.865063 4.111553 3.344949 5.296119 4.511232 1.099631 5.733436 2.693877 6.811180 0.000000 2.424476 6.660719 2.134548 6.081303 6.528271 4.097727 8.297476 2.059463 3.858704 4.236340 6.131342 3.396736 4.258987 2.525925 5.652921 5.620381 1.104488 5.060991 4.202879 7.636419 1.819996 0.000000 2.615948 4.206027 5.934143 2.060568 7.518634 7.251366 6.835363 3.988864 2.082926 5.676216 5.598228 4.334187 3.418854 2.597878 4.233034 6.258426 5.124766 1.100201 6.815422 6.665527 5.915149 4.915434 0.000000 3.721332 3.077031 6.565254 2.113454 6.735763 6.944742 5.871292 4.243190 2.108910 5.281274 4.655547 4.110490 2.917966 3.201389 3.302236 5.529825 5.577881 1.108937 6.596799 5.530196 6.109230 5.582817 1.815418 0.000000 5.118151 6.093798 2.211137 6.783092 3.721045 2.051935 6.416275 2.869465 4.808739 2.114569 4.451974 2.718918 4.066604 4.283993 4.837746 3.319665 2.569862 6.278750 1.099739 5.752406 2.359555 3.658079 6.710681 6.788279 0.000000 6.508715 5.999458 4.026625 7.384010 2.286700 2.128976 5.641684 4.111813 5.619198 2.080838 3.875865 3.361941 4.500366 5.479624 4.769469 2.494191 4.180284 7.018663 1.101371 4.855107 3.754979 5.274356 7.672019 7.361958 1.818721 0.000000 7.498815 2.674293 7.841072 5.436599 3.563371 6.268546 2.116985 6.008902 5.192885 4.412377 2.110883 4.695360 4.030434 6.297046 2.720721 3.205775 7.253776 5.566943 5.663115 1.106235 7.230531 8.000822 6.661076 5.287246 6.473976 5.627958 0.000000 7.977957 3.792684 7.429816 6.402793 2.301545 5.649462 2.054075 6.084316 5.855465 3.929155 2.105432 4.694948 4.493026 6.723622 3.377042 2.503430 7.116226 6.559770 4.871111 1.097165 6.994146 8.035607 7.609321 6.513359 5.716664 4.511860 1.822990 0.000000 3.545732 6.910270 0.990290 6.302278 6.415034 4.563962 8.012704 2.779580 4.527584 4.263656 6.220559 3.733615 4.677711 3.436111 5.896631 5.609384 2.026132 5.750464 4.030015 7.653579 2.874486 2.327540 5.679348 6.563568 3.064292 4.845739 8.295341 7.966541 0.000000 4.785023 1.864315 6.783325 1.005617 6.225494 7.350849 4.315253 4.776098 2.696712 5.145722 3.943726 4.236845 2.889593 4.018161 2.599417 5.071258 6.212800 1.983507 6.569760 4.516561 6.838102 6.502061 2.884073 2.307924 6.734479 7.086848 4.528147 5.572208 6.700674 0.000000 6.477834 6.561732 4.580259 7.954978 3.229864 0.990161 6.773234 4.223033 5.830490 2.812526 4.582380 3.733818 4.876688 5.559390 5.324270 3.342500 4.106643 7.219498 2.019536 5.615877 3.225131 4.992741 7.816604 7.298637 2.870399 2.302246 6.012626 5.335508 5.538217 7.697561 0.000000 7.349127 2.149708 7.810752 4.443479 4.527886 7.229760 0.995737 6.166481 5.012697 4.915589 2.682588 4.954116 4.059630 6.219167 2.707983 3.938415 7.498962 5.138878 6.245060 1.976646 7.779384 8.218347 6.181583 5.201878 6.759147 6.212081 2.305618 2.869030 8.023530 3.501557 7.237137 0.000000 C9H12N4O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.1188999999999 AuxInfo=1/0/N:18,17,19,20,13,12,15,14,16,9,8,10,11,4,3,6,7,2,1,5/CRV:5.3,6.3,7.3,8.3,9.3,18.1,19.1,20.1/rA:32O1O1OOO1OONNNNC3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;;;;;;s8s10;s9s12;s1s8s9;s2s11s13;s5s10s11;s3s8;s4s9;s6s10;s7s11;s17;s17;s18;s18;s19;s19;s20;s20;s3;s4;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4002220 0.3343296 0.1942200 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= 10440 NPrTT= 54412 LenC2= 9304 LenP2D= 30494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.33D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1093.98294954531 -1093.94364287896 0.039306666354 -1094.26449719852 -0.320854319566 -1092.36905844616 1.895438752357 -1094.31182994749 -1.942771501325 -1094.43906416243 -0.127234214943 -1094.47509133996 -0.036027177531 -1094.47997878784 -0.004887447874 -1094.48031463138 -0.000335843539 -1094.48039110064 -0.000076469260 -1094.48039946509 -0.000008364449 -1094.48057100892 -0.000171543830 -1094.48056091154 0.000010097379 -1094.48057229324 -0.000011381700 -1094.48057255212 -0.000000258884 -1094.48057262489 -0.000000072768 -1094.48057264330 -0.000000018412 -1094.48057264437 -0.000000001072 -1094.48057264446 -0.000000000090 -1094.48057264447 -0.000000000002 -1094.48057264449 -0.000000000024 -1094.48057264 21 1.089874212995e+03 -5.988581301737e+03 2.091962671184e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323401342. IVT= 173542 IEndB= 173542 NGot= 2818572288 MDV= 2500866147 LenX= 2500866147 LenY= 2500815530 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237429. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.13D-14 1.01D-09 XBig12= 5.21D+02 1.69D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.13D-14 1.01D-09 XBig12= 2.65D+02 2.27D+00. 96 vectors produced by pass 2 Test12= 1.13D-14 1.01D-09 XBig12= 7.13D-01 6.78D-02. 96 vectors produced by pass 3 Test12= 1.13D-14 1.01D-09 XBig12= 5.23D-04 1.62D-03. 86 vectors produced by pass 4 Test12= 1.13D-14 1.01D-09 XBig12= 1.20D-07 2.56D-05. 18 vectors produced by pass 5 Test12= 1.13D-14 1.01D-09 XBig12= 1.21D-11 3.66D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.01D-09 XBig12= 1.89D-15 6.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 490 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.551 -4.684 180.858 -1.186 -0.410 87.981 405.391 3.878 355.315 -2.051 -3.237 145.272 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2215S 2017-08-28T20:58:24.000+02:00 -18.80509 -18.80275 -18.78340 -18.78046 -18.77660 -18.77009 -18.76298 -14.10581 -14.09652 -14.08849 -14.08075 -10.07772 -10.05867 -10.05241 -10.04186 -10.01590 -10.01589 -10.00154 -9.99971 -9.98526 -1.02726 -1.01253 -0.99196 -0.97916 -0.97495 -0.95677 -0.95029 -0.94577 -0.91488 -0.88654 -0.86925 -0.75732 -0.70467 -0.69005 -0.68147 -0.64778 -0.62279 -0.61479 -0.57165 -0.56849 -0.53992 -0.51778 -0.50310 -0.49620 -0.48764 -0.48471 -0.46550 -0.46143 -0.45633 -0.44983 -0.43778 -0.42162 -0.41235 -0.40732 -0.40270 -0.39849 -0.39029 -0.38417 -0.38338 -0.35596 -0.33341 -0.32621 -0.31658 -0.30373 -0.29289 -0.28828 -0.27796 -0.27269 -0.26971 -0.26534 -0.25708 -0.25462 -0.24675 -0.23843 -0.20701 -0.09973 -0.06746 -0.03106 0.00831 0.01478 0.02971 0.04304 0.04585 0.05622 0.06826 0.07760 0.07869 0.08871 0.09376 0.09593 0.10234 0.10751 0.11424 0.12404 0.13668 0.14475 0.15079 0.15307 0.15822 0.16181 0.17759 0.18662 0.18964 0.19634 0.20260 0.21184 0.21364 0.21871 0.23581 0.24412 0.24703 0.26062 0.26759 0.27679 0.27960 0.28362 0.28981 0.29298 0.29841 0.30820 0.31693 0.31813 0.34171 0.35335 0.35670 0.36885 0.37899 0.38894 0.39870 0.40578 0.42052 0.43027 0.43973 0.45042 0.46596 0.47691 0.48112 0.49387 0.50354 0.54214 0.56580 0.56933 0.57965 0.60768 0.61292 0.61822 0.62252 0.62738 0.65015 0.66180 0.68412 0.71827 0.72952 0.73290 0.75450 0.76229 0.76791 0.77890 0.78641 0.78765 0.80841 0.81025 0.82017 0.82367 0.82793 0.84649 0.85525 0.86541 0.88552 0.88964 0.91347 0.92191 0.94496 0.94937 0.95918 0.98701 1.00292 1.01216 1.02174 1.03131 1.03810 1.06343 1.07333 1.10511 1.12210 1.13098 1.14588 1.15539 1.18114 1.20431 1.23198 1.29249 1.33257 1.38653 1.40496 1.42275 1.49748 1.60774 1.62613 1.64512 1.65135 1.66293 1.69579 1.73389 22.25574 22.36283 22.40958 22.46396 22.47959 22.49032 22.49113 22.56286 22.68173 31.44438 31.44839 31.47882 31.53464 41.42720 41.45309 41.47293 41.49436 41.51488 41.52190 41.53686 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O O O N N N N C C C C C C C C C H H H H H H H H H H H H -0.235516 -0.364147 -0.434042 -0.431400 -0.261430 -0.430924 -0.415343 -0.232378 -0.212440 -0.183636 -0.229796 0.351057 0.128683 0.180442 0.250550 0.240157 -0.369581 -0.314907 -0.376544 -0.294052 0.299362 0.263469 0.260177 0.224242 0.303271 0.270019 0.235611 0.270187 0.368750 0.385448 0.373053 0.381657 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 O O O O O O O N N N N C C C C C C C C C -0.235516 -0.364147 -0.065292 -0.045952 -0.261430 -0.057871 -0.033686 -0.232378 -0.212440 -0.183636 -0.229796 0.351057 0.128683 0.180442 0.250550 0.240157 0.193250 0.169512 0.196746 0.211747 0.00000 -6.76937549e-01 -9.67286497e-01 -9.66720235e-01 1.98550533e+02 -4.68426498e+00 1.80858181e+02 -1.18590050e+00 -4.09509795e-01 8.79812790e+01 -9.2882 -7.6238 -0.0006 -0.0004 0.0001 1.9268 44.8453 62.4792 66.7971 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.8155 62.4668 66.7890 79.5409 105.0292 109.0500 122.6264 129.2875 137.5526 176.3627 183.8651 212.0510 227.4962 264.2140 294.7683 305.6890 309.5323 335.7424 362.7475 380.4332 388.7275 392.7211 402.8457 410.9694 427.9209 500.9532 539.9064 563.3500 592.0163 596.3805 632.2104 652.1816 693.7097 701.2245 710.3130 728.0423 752.8847 761.4962 814.1723 861.7542 917.5671 939.4774 950.2399 963.7370 982.2446 1009.0292 1012.9455 1016.4455 1037.0442 1079.7289 1099.4238 1111.3361 1150.2991 1190.1910 1230.0123 1254.4544 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