Gaussian 09 GINC-KIMIK2024 CBGUSER 000227799 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.1442999999998 0 1 AuxInfo=1/0/N:21,22,17,18,19,14,15,20,16,13,12,11,10,9,8,6,7,4,5,2,3,1/E:(1,2)(4,5)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1,21.1/rA:29OO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s2s3;s4s5;s6s7;s1;s8s11;s1;s11;s12;s9s15;s14s16;s13;s13;s10;s18s20;s19s20;s14;s15;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24487.inp" -scrdir="/scratch/" chk=000227799.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227799 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 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 6 7 8 9 10 11 11 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 11 13 8 8 9 9 10 10 12 16 20 12 14 15 18 19 17 23 16 24 17 25 21 26 22 27 21 22 28 29 1.3649 1.4093 1.218 1.2144 1.2186 1.2167 1.2189 1.2183 1.4771 1.4776 1.4812 1.4191 1.4089 1.4029 1.3991 1.401 1.386 1.092 1.3978 1.1064 1.4132 1.1002 1.3945 1.0903 1.393 1.0929 1.4052 1.4064 1.0981 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 11 2 2 3 4 4 5 6 6 7 1 1 12 8 8 11 1 1 18 11 11 17 12 12 16 9 9 15 14 14 16 13 13 21 13 13 22 10 10 21 18 18 20 19 19 20 1 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 13 3 12 12 5 16 16 7 20 20 12 14 14 11 15 15 18 19 19 17 23 23 16 24 24 15 17 17 16 25 25 21 26 26 22 27 27 21 22 22 20 28 28 20 29 29 121.0221 125.9069 116.547 117.546 125.6954 116.9678 117.3368 125.3766 117.2584 117.3647 114.2104 124.8706 120.8698 121.6445 119.1141 119.2413 122.3218 113.7922 123.5714 119.438 120.5168 120.0311 119.3872 119.8892 120.7236 119.6531 119.1537 121.1927 119.8658 120.9594 119.1747 117.9032 121.3175 120.756 118.0199 120.2617 121.7085 119.1496 119.1825 121.667 119.4756 120.7868 119.7371 119.3572 120.8508 119.7917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 2 2 3 3 4 4 5 5 6 6 7 7 1 1 14 14 1 1 12 12 8 8 11 11 1 1 19 19 1 1 18 18 11 11 23 23 12 12 24 24 9 9 15 15 13 13 26 26 13 13 27 27 10 10 22 22 10 10 21 21 1 1 1 1 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 11 13 13 12 12 12 12 16 16 16 16 20 20 20 20 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 12 14 18 19 11 15 11 15 15 17 15 17 21 22 21 22 8 15 8 15 17 23 17 23 16 24 16 24 21 26 21 26 22 27 22 27 16 25 16 25 9 17 9 17 14 25 14 25 20 28 20 28 20 29 20 29 18 28 18 28 19 29 19 29 -168.3673 14.1766 51.0529 -135.1776 175.2697 -4.8127 -4.8444 175.0732 179.5679 -0.6995 -0.4008 179.3318 -0.6921 179.6484 179.5144 -0.1451 1.6209 -178.2966 179.1894 -0.7282 177.8271 -0.8092 0.5303 -178.1059 -179.6595 0.4384 0.2601 -179.642 173.5147 -4.7416 0.3598 -177.8965 -173.8982 4.9718 -0.2178 178.6522 0.1298 -179.7172 178.7728 -1.0743 -179.8758 0.3972 0.0255 -179.7016 179.6716 -0.4787 -0.6 179.2497 0.1196 -179.6223 178.3861 -1.3558 -0.3996 179.7889 -179.2523 0.9362 179.6085 -0.6469 -0.7408 179.0039 -179.4644 0.349 0.8849 -179.3016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 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 29 29 29 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= 10731 NPrTT= 57099 LenC2= 8725 LenP2D= 28506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.37D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00262 0.00615 0.00666 0.01572 0.01609 0.01629 0.01873 0.02001 0.02012 0.02034 0.02061 0.02080 0.02082 0.02091 0.02108 0.02111 0.02113 0.02123 0.02132 0.02139 0.02193 0.02972 0.09048 0.09662 0.10237 0.14320 0.15923 0.15964 0.15996 0.16005 0.16046 0.16077 0.19609 0.21789 0.22253 0.22502 0.23124 0.23752 0.24331 0.24619 0.24972 0.24999 0.25000 0.25004 0.25046 0.25127 0.25662 0.26438 0.31579 0.33006 0.33590 0.33724 0.33879 0.33976 0.34434 0.34551 0.34627 0.34841 0.36651 0.38972 0.41209 0.41782 0.42058 0.42550 0.43990 0.44421 0.45137 0.45298 0.45686 0.46526 0.47306 0.48869 0.49711 0.58447 0.64165 0.93773 0.95941 0.96080 0.96584 0.97701 RFO step: Lambda=-6.34059395D-08. 1 2 0.00022872 0.00000007 0.00000005 0.00000005 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 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 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 2.62895 2.68424 2.44145 2.42889 2.43932 2.43624 2.43969 2.43864 2.80835 2.80225 2.80405 2.69602 2.68278 2.65749 2.67413 2.66761 2.64996 2.06613 2.65500 2.06585 2.67059 2.06544 2.65868 2.06719 2.65808 2.06544 2.66924 2.66961 2.06533 2.06503 2.13064 2.17921 2.03471 2.06892 2.17538 2.05070 2.05710 2.17027 2.05619 2.05673 2.06555 2.14270 2.07427 2.13382 2.03899 2.11036 2.13447 2.01493 2.12890 2.10616 2.08358 2.09326 2.07166 2.10197 2.10956 2.07712 2.08146 2.12461 2.07887 2.12031 2.08400 2.07490 2.10906 2.09895 2.07946 2.08050 2.12320 2.07486 2.07689 2.13140 2.07724 2.12083 2.08506 2.07421 2.12274 2.08623 -2.71974 0.46143 0.77327 -2.47258 2.58725 -0.54659 -0.58137 2.56798 3.12463 -0.01905 -0.01678 3.12272 -0.01560 3.13447 3.12738 -0.00574 0.01884 -3.13082 3.12244 -0.02721 3.10531 -0.01575 0.00348 -3.11758 -3.11808 0.02539 0.03115 -3.10856 3.05181 -0.06488 0.02124 -3.09545 -3.05854 0.07473 -0.02084 3.11242 0.01537 -3.12269 3.13632 -0.00174 3.12767 -0.01178 -0.01581 3.12793 3.13238 -0.01268 -0.01136 3.12677 -0.00452 -3.13491 3.11232 -0.01807 0.00370 -3.13801 -3.12935 0.01213 3.13797 -0.01460 -0.01238 3.11824 -3.13755 0.00416 0.01281 -3.12867 0.00002 0.00002 0.00014 0.00007 0.00002 -0.00005 -0.00001 -0.00001 -0.00004 0.00006 0.00005 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00008 0.00014 0.00009 0.00005 0.00001 0.00003 0.00003 -0.00012 0.00006 0.00007 -0.00002 0.00002 0.00002 0.00005 -0.00003 -0.00001 0.00000 -0.00006 0.00001 0.00006 0.00000 -0.00001 0.00000 0.00005 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00004 0.00011 0.00000 -0.00011 0.00005 -0.00004 -0.00001 0.00004 -0.00001 -0.00002 -0.00006 0.00005 0.00002 -0.00001 0.00008 -0.00007 -0.00005 0.00004 0.00001 0.00002 -0.00006 0.00004 0.00009 -0.00010 0.00001 0.00002 0.00002 -0.00004 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00010 -0.00008 0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00003 -0.00006 0.00003 -0.00023 -0.00020 0.00026 0.00026 -0.00011 -0.00004 -0.00006 0.00001 -0.00003 -0.00004 -0.00002 -0.00003 0.00008 0.00009 0.00023 0.00024 0.00004 -0.00003 0.00001 -0.00006 0.00000 0.00004 0.00003 0.00007 -0.00001 -0.00005 0.00006 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00005 -0.00005 -0.00005 -0.00004 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00002 0.00002 0.00003 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00006 0.00002 -0.00001 -0.00007 -0.00004 -0.00004 -0.00007 0.00011 0.00011 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00004 -0.00006 0.00005 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00003 -0.00003 0.00005 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00003 0.00005 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00003 -0.00001 0.00004 -0.00003 0.00001 0.00002 -0.00002 -0.00003 0.00006 0.00015 -0.00025 0.00033 0.00028 -0.00009 0.00009 -0.00012 0.00006 -0.00004 0.00000 -0.00007 -0.00002 0.00016 0.00017 -0.00009 -0.00008 -0.00019 -0.00037 0.00019 0.00001 0.00028 0.00028 -0.00012 -0.00012 -0.00013 -0.00012 0.00005 0.00006 -0.00002 -0.00002 0.00004 0.00003 0.00001 0.00003 -0.00004 -0.00002 0.00017 -0.00001 0.00017 -0.00001 0.00005 0.00001 0.00003 -0.00001 -0.00016 0.00002 -0.00011 0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00008 0.00020 0.00011 0.00004 -0.00006 -0.00001 -0.00001 -0.00019 0.00017 0.00017 -0.00002 0.00002 0.00002 0.00005 -0.00006 -0.00001 0.00000 -0.00007 0.00001 0.00005 -0.00001 -0.00002 0.00000 0.00007 -0.00001 0.00003 -0.00005 0.00000 0.00000 0.00001 0.00004 0.00005 -0.00010 0.00002 -0.00004 0.00002 0.00004 -0.00001 -0.00003 -0.00009 0.00006 0.00004 -0.00004 0.00012 -0.00008 -0.00006 0.00003 0.00003 0.00001 -0.00007 0.00006 0.00006 -0.00009 0.00003 0.00000 -0.00001 0.00001 -0.00005 0.00006 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00013 -0.00010 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00009 0.00008 -0.00009 -0.00045 0.00059 0.00054 -0.00020 0.00005 -0.00018 0.00007 -0.00007 -0.00004 -0.00009 -0.00005 0.00024 0.00026 0.00014 0.00016 -0.00015 -0.00040 0.00021 -0.00005 0.00028 0.00032 -0.00008 -0.00005 -0.00014 -0.00016 0.00011 0.00008 -0.00002 0.00000 0.00003 0.00005 0.00000 0.00002 -0.00006 -0.00004 0.00015 -0.00002 0.00011 -0.00006 0.00000 -0.00004 0.00002 -0.00001 -0.00013 0.00004 -0.00009 0.00007 0.00000 0.00002 -0.00002 0.00000 0.00004 0.00005 0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 2.62899 2.68432 2.44166 2.42900 2.43937 2.43617 2.43968 2.43863 2.80815 2.80242 2.80423 2.69600 2.68279 2.65751 2.67419 2.66755 2.64995 2.06613 2.65494 2.06587 2.67064 2.06543 2.65866 2.06719 2.65815 2.06543 2.66926 2.66955 2.06533 2.06503 2.13065 2.17925 2.03476 2.06882 2.17540 2.05066 2.05712 2.17031 2.05618 2.05670 2.06546 2.14277 2.07431 2.13377 2.03911 2.11027 2.13440 2.01496 2.12892 2.10617 2.08351 2.09332 2.07172 2.10187 2.10959 2.07712 2.08145 2.12462 2.07882 2.12037 2.08400 2.07489 2.10905 2.09898 2.07943 2.08063 2.12310 2.07484 2.07690 2.13142 2.07723 2.12084 2.08507 2.07422 2.12265 2.08631 -2.71982 0.46097 0.77386 -2.47205 2.58705 -0.54654 -0.58154 2.56805 3.12455 -0.01909 -0.01687 3.12267 -0.01536 3.13473 3.12752 -0.00558 0.01869 -3.13122 3.12265 -0.02726 3.10560 -0.01543 0.00340 -3.11763 -3.11822 0.02523 0.03126 -3.10848 3.05179 -0.06488 0.02127 -3.09540 -3.05854 0.07475 -0.02090 3.11239 0.01552 -3.12271 3.13643 -0.00180 3.12767 -0.01182 -0.01579 3.12791 3.13225 -0.01264 -0.01146 3.12684 -0.00452 -3.13488 3.11230 -0.01807 0.00374 -3.13796 -3.12933 0.01215 3.13797 -0.01461 -0.01239 3.11821 -3.13757 0.00412 0.01280 -3.12869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000018 0.000858 0.000229 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.176244e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 5 6 7 8 9 10 11 11 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 11 13 8 8 9 9 10 10 12 16 20 12 14 15 18 19 17 23 16 24 17 25 21 26 22 27 21 22 28 29 1.3912 1.4204 1.292 1.2853 1.2908 1.2892 1.291 1.2905 1.4861 1.4829 1.4838 1.4267 1.4197 1.4063 1.4151 1.4116 1.4023 1.0933 1.405 1.0932 1.4132 1.093 1.4069 1.0939 1.4066 1.093 1.4125 1.4127 1.0929 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 2 2 3 4 4 5 6 6 7 1 1 12 8 8 11 1 1 18 11 11 17 12 12 16 9 9 15 14 14 16 13 13 21 13 13 22 10 10 21 18 18 20 19 19 20 1 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 13 3 12 12 5 16 16 7 20 20 12 14 14 11 15 15 18 19 19 17 23 23 16 24 24 15 17 17 16 25 25 21 26 26 22 27 27 21 22 22 20 28 28 20 29 29 122.0769 124.8595 116.5803 118.5402 124.64 117.4967 117.8633 124.347 117.8111 117.8418 118.3475 122.7679 118.8467 122.2587 116.8254 120.9145 122.2959 115.4468 121.9769 120.674 119.3805 119.935 118.6972 120.434 120.8688 119.01 119.2586 121.7313 119.1102 121.4851 119.4044 118.8832 120.8403 120.2611 119.1444 119.2037 121.6502 118.881 118.9968 122.1204 119.0169 121.5146 119.4654 118.8437 121.6242 119.5321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 2 2 3 3 4 4 5 5 6 6 7 7 1 1 14 14 1 1 12 12 8 8 11 11 1 1 19 19 1 1 18 18 11 11 23 23 12 12 24 24 9 9 15 15 13 13 26 26 13 13 27 27 10 10 22 22 10 10 21 1 1 1 1 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 11 13 13 12 12 12 12 16 16 16 16 20 20 20 20 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 12 14 18 19 11 15 11 15 15 17 15 17 21 22 21 22 8 15 8 15 17 23 17 23 16 24 16 24 21 26 21 26 22 27 22 27 16 25 16 25 9 17 9 17 14 25 14 25 20 28 20 28 20 29 20 29 18 28 18 28 19 29 19 -155.8295 26.4377 44.3051 -141.6686 148.2384 -31.3175 -33.3098 147.1343 179.028 -1.0917 -0.9616 178.9186 -0.8937 179.592 179.1855 -0.3289 1.0793 -179.3826 178.9028 -1.5591 177.9214 -0.9023 0.1995 -178.6243 -178.6528 1.4548 1.7849 -178.1074 174.8561 -3.7171 1.2167 -177.3564 -175.2413 4.2815 -1.1941 178.3286 0.8804 -178.9169 179.6977 -0.0997 179.2022 -0.675 -0.9059 179.2169 179.4721 -0.7263 -0.651 179.1506 -0.2589 -179.6169 178.3228 -1.0353 0.212 -179.7947 -179.2986 0.6947 179.7922 -0.8364 -0.7093 178.6621 -179.7683 0.2382 0.7338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.1442999999998 AuxInfo=1/0/N:21,22,17,18,19,14,15,20,16,13,12,11,10,9,8,6,7,4,5,2,3,1/E:(1,2)(4,5)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1,21.1/rA:29OO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s2s3;s4s5;s6s7;s1;s8s11;s1;s11;s12;s9s15;s14s16;s13;s13;s10;s18s20;s19s20;s14;s15;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.966876 0.000000 2.381752 2.166344 0.000000 6.281110 6.201119 7.020684 0.000000 6.258591 4.828573 6.220795 2.166900 0.000000 6.293806 10.112248 8.329446 10.548549 11.492532 0.000000 6.259726 10.114908 8.125462 11.212272 11.992430 2.165461 0.000000 2.754043 1.217999 1.214353 6.028467 5.057275 8.936759 8.910413 0.000000 5.619887 5.036172 6.031425 1.218609 1.216667 10.490307 11.042379 4.968725 0.000000 5.623721 9.500769 7.610354 10.344518 11.167448 1.218864 1.218282 8.301770 10.200343 0.000000 1.364932 3.594582 2.787976 4.925928 4.945324 7.061002 7.254574 2.528851 4.259613 6.522475 0.000000 2.337841 2.296408 2.305540 4.719802 4.132722 8.388900 8.548418 1.477097 3.770830 7.842462 1.419089 0.000000 1.409334 5.348967 3.629922 7.003240 7.321695 4.900809 4.903336 4.139079 6.533319 4.221898 2.414961 3.652669 0.000000 2.459015 4.755451 4.194093 4.107816 4.726102 6.876216 7.282985 3.820070 3.765867 6.473529 1.408855 2.459738 2.911838 0.000000 3.632143 2.709216 3.563217 3.563929 2.731129 9.385592 9.685172 2.483253 2.486084 8.925319 2.434558 1.402929 4.838148 2.827353 0.000000 4.142542 4.105608 4.720910 2.302453 2.305333 9.229350 9.689092 3.764852 1.477565 8.871373 2.782124 2.417966 5.080871 2.422554 1.397783 0.000000 3.694795 4.955204 4.980090 2.722714 3.575353 8.054516 8.577956 4.295209 2.492962 7.740280 2.413523 2.818189 4.291853 1.385956 2.448907 1.413219 0.000000 2.460122 6.114891 4.608176 7.015722 7.572349 4.121155 4.726996 4.967116 6.694506 3.768310 3.035092 4.306468 1.399091 3.111085 5.309530 5.329864 4.385431 0.000000 2.354204 6.120928 4.176314 8.091426 8.400208 4.724570 4.122653 4.913221 7.628599 3.767141 3.508631 4.645215 1.401041 4.016827 5.883823 6.179740 5.386156 2.467435 0.000000 4.143281 8.035111 6.176178 9.091662 9.784505 2.309373 2.310183 6.832413 8.859637 1.481170 5.060790 6.368008 2.740740 5.112703 7.475192 7.490811 6.428402 2.418215 2.416520 0.000000 3.704492 7.458548 5.820150 8.144058 8.875092 2.727703 3.572294 6.297005 7.939065 2.489194 4.385730 5.687501 2.393382 4.316921 6.684400 6.618423 5.555873 1.394526 2.827199 1.405207 0.000000 3.635143 7.462126 5.484856 9.083437 9.587731 3.573416 2.730833 6.253622 8.737689 2.490668 4.724258 5.946344 2.395226 5.006869 7.146558 7.317147 6.372474 2.829838 1.393015 1.406441 2.455151 0.000000 2.749625 5.726310 4.873122 4.772039 5.688996 5.991048 6.448138 4.703249 4.642824 5.625427 2.177135 3.450137 2.645571 1.092038 3.919183 3.415009 2.151363 2.621654 3.637988 4.354598 3.596072 4.390460 0.000000 4.513713 2.397233 3.896226 3.921031 2.440741 10.414036 10.684743 2.693415 2.714556 9.941641 3.440656 2.177001 5.799728 3.933741 1.106402 2.181315 3.453769 6.309947 6.800837 8.480088 7.697919 8.102626 5.025553 0.000000 4.616398 6.026100 6.064871 2.400115 3.896231 8.221756 8.868820 5.394849 2.689643 8.007871 3.420999 3.917986 4.995666 2.167976 3.434673 2.173354 1.100191 4.908544 6.042800 6.809045 5.914125 6.881411 2.498524 4.347131 0.000000 2.733073 5.859286 4.673669 6.387126 6.947495 4.796636 5.695461 4.811635 6.081216 4.652161 2.894447 4.026715 2.175287 2.840012 4.853242 4.796110 3.917083 1.090270 3.451645 3.413782 2.165275 3.919654 2.542438 5.829787 4.422404 0.000000 2.545742 5.852268 3.878848 8.309378 8.436064 5.704201 4.814637 4.694815 7.758274 4.663798 3.698897 4.621580 2.168087 4.388558 5.883322 6.320279 5.685409 3.446493 1.092890 3.421362 3.919494 2.176063 4.186252 6.710130 6.416643 4.338386 0.000000 4.620328 8.204282 6.689522 8.453103 9.316002 2.413702 3.900741 7.088324 8.347965 2.692948 5.143008 6.412436 3.401550 4.914823 7.298096 7.118852 6.018365 2.172138 3.924991 2.170543 1.098114 3.442556 4.161004 8.308536 6.247379 2.514243 5.017401 0.000000 4.522061 8.210620 6.169958 9.999817 10.487976 3.903998 2.418915 7.020680 9.652968 2.695880 5.647108 6.814222 3.403871 5.958061 8.033653 8.237255 7.307396 3.927858 2.171619 2.172405 3.442953 1.098313 5.338346 8.961923 7.800920 5.017684 2.530735 4.336389 0.000000 0.5758286 0.1213813 0.1038822 -18.81503 -18.81493 -14.24657 -14.24562 -14.24053 -10.04510 -10.02419 -10.00581 -10.00055 -9.99336 -9.97732 -9.97717 -9.97153 -9.96655 -9.96498 -9.96397 -9.95966 -1.19747 -1.19720 -1.19219 -1.06803 -1.02840 -1.02680 -1.02275 -0.86926 -0.85117 -0.80078 -0.77657 -0.76607 -0.74404 -0.70114 -0.68738 -0.65402 -0.61813 -0.61501 -0.57993 -0.55845 -0.54983 -0.52940 -0.52613 -0.52193 -0.52062 -0.51407 -0.50708 -0.50183 -0.48924 -0.46704 -0.46338 -0.45806 -0.45624 -0.45041 -0.43957 -0.43709 -0.42587 -0.41437 -0.40226 -0.38769 -0.37387 -0.36024 -0.35326 -0.30480 -0.29686 -0.29605 -0.29426 -0.29319 -0.28589 -0.28339 -0.27828 -0.27709 -0.26551 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13227 0.85930 0.94625 0.90122 0.97810 1.20282 1.28135 0.13598 0.34613 0.44714 1.13260 0.85892 0.98263 0.90717 1.02752 1.27428 1.04851 0.22353 0.36757 0.34788 1.13262 0.85886 0.98680 0.90507 1.01047 1.30107 1.03426 0.19941 0.36504 0.34458 1.13260 0.85892 0.98283 0.90527 1.37822 0.92446 1.04744 0.42976 0.16354 0.35239 1.13260 0.85892 0.98359 0.90617 1.08179 1.22525 1.04198 0.25209 0.33868 0.34672 1.13260 0.85893 0.98263 0.90653 1.34375 0.99865 1.00748 0.41608 0.27877 0.25327 1.13260 0.85892 0.98286 0.90676 1.17137 1.12969 1.04842 0.31322 0.35565 0.27762 1.15947 0.83053 0.90003 0.55072 0.97530 1.02139 0.99587 0.05135 0.19844 0.28541 1.15948 0.83052 0.90087 0.55226 1.01796 0.98333 0.98844 0.16124 0.08036 0.29046 1.15949 0.83052 0.90117 0.55536 1.02569 0.98610 0.97478 0.18706 0.21138 0.12896 1.17441 0.81387 0.78209 0.28624 0.81328 0.93406 0.80477 -0.08176 0.05812 0.16903 1.17427 0.81384 0.75528 0.41277 0.94151 0.79578 0.87170 -0.17507 -0.02427 0.22701 1.17444 0.81393 0.77993 0.31508 0.77497 0.84673 0.92123 -0.05440 0.09850 -0.03867 1.17427 0.81409 0.74947 0.52117 0.95696 0.90165 0.80008 0.11065 -0.00067 0.24898 1.17436 0.81395 0.75451 0.60795 0.96157 0.93455 0.72460 0.18542 0.15844 0.18301 1.17432 0.81395 0.76472 0.36703 0.82252 0.91660 0.86016 -0.10295 -0.24926 0.22626 1.17439 0.81399 0.75697 0.58354 0.91210 0.97450 0.72514 0.09277 0.15092 0.19725 1.17430 0.81407 0.74988 0.52940 0.93428 0.83917 0.87825 0.09658 0.17350 0.14476 1.17433 0.81406 0.75212 0.56515 0.90856 0.84673 0.88231 0.03109 0.20403 0.17604 1.17436 0.81398 0.76779 0.36502 0.79784 0.87150 0.91965 -0.03585 0.06766 -0.08979 1.17437 0.81403 0.75493 0.56594 0.90749 0.82751 0.88531 0.07252 0.19300 0.14744 1.17438 0.81404 0.75682 0.55509 0.94091 0.80525 0.87337 0.12641 0.14820 0.13433 0.50964 0.20001 0.49113 0.17465 0.50201 0.20414 0.51212 0.20106 0.50763 0.20947 0.50368 0.20445 0.50369 0.20329 1.1120 -1.5919 0.6998 2.0641 -182.7192 -141.5092 -117.6816 5.8036 1.5658 2.1009 -35.4159 5.7942 29.6217 5.8036 1.5658 2.1009 -59.9051 -45.3187 -30.0733 49.2932 100.7935 4.9269 -1.8161 5.9591 -2.6276 -2.9002 -12412.3382 -2126.1910 -339.0934 241.0593 14.0363 167.0574 -63.7360 32.3397 -45.6238 -2206.1627 -1613.1579 -348.4700 -37.8394 28.7288 66.0210 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 0 298.1442999999998 AuxInfo=1/0/N:21,22,17,18,19,14,15,20,16,13,12,11,10,9,8,6,7,4,5,2,3,1/E:(1,2)(4,5)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1,21.1/rA:29OO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s2s3;s4s5;s6s7;s1;s8s11;s1;s11;s12;s9s15;s14s16;s13;s13;s10;s18s20;s19s20;s14;s15;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.068997 0.000000 2.698107 2.284611 0.000000 6.395151 6.321739 7.098431 0.000000 6.383362 4.896582 6.189315 2.284765 0.000000 6.394941 9.938334 8.825644 10.570832 11.515433 0.000000 6.365527 10.178876 8.617767 11.365916 12.181049 2.282992 0.000000 2.880708 1.291961 1.285313 6.088593 5.049574 9.020474 9.115300 0.000000 5.687057 5.091649 6.019981 1.290835 1.289201 10.478631 11.171417 4.951352 0.000000 5.674896 9.406350 8.056722 10.397626 11.235295 1.291031 1.290473 8.399139 10.220356 0.000000 1.391179 3.625658 2.939861 5.023703 5.031870 7.157126 7.397675 2.550922 4.297039 6.592139 0.000000 2.419828 2.365568 2.384487 4.791412 4.173723 8.435925 8.700928 1.486114 3.773470 7.895137 1.426672 0.000000 1.420439 5.348400 3.993394 7.106909 7.430748 4.993388 4.994899 4.232526 6.589350 4.259429 2.460052 3.708301 0.000000 2.467533 4.777884 4.323666 4.172689 4.803261 6.997437 7.432600 3.832563 3.781272 6.560451 1.419664 2.450554 2.965023 0.000000 3.715293 2.777781 3.565033 3.640453 2.768268 9.395027 9.830239 2.464224 2.488700 8.958921 2.464658 1.406284 4.895910 2.834541 0.000000 4.204268 4.162608 4.746547 2.373336 2.376539 9.243494 9.821758 3.757200 1.482884 8.902513 2.814158 2.418478 5.133891 2.427310 1.404968 0.000000 3.739466 5.002172 5.068400 2.771060 3.651832 8.127871 8.721301 4.308770 2.498925 7.804632 2.452162 2.823713 4.353829 1.402298 2.461633 1.413218 0.000000 2.483554 5.884158 4.981460 7.044453 7.570680 4.176487 4.806907 4.948901 6.660025 3.782077 3.049798 4.267593 1.415091 3.176451 5.256926 5.300712 4.417820 0.000000 2.394468 6.317473 4.574169 8.261496 8.614789 4.804872 4.178936 5.135047 7.771506 3.781513 3.608502 4.804059 1.411636 4.093158 6.050025 6.315017 5.492347 2.472036 0.000000 4.191504 7.967835 6.612001 9.163596 9.869299 2.378256 2.378173 6.934058 8.894281 1.483842 5.129815 6.426000 2.775600 5.197240 7.519637 7.532149 6.496724 2.429498 2.427230 0.000000 3.748148 7.233009 6.236588 8.159457 8.871156 2.770096 3.649684 6.307823 7.901940 2.494307 4.423744 5.672207 2.430061 4.395189 6.644346 6.594727 5.594153 1.406910 2.842560 1.412499 0.000000 3.690906 7.590061 5.916789 9.231396 9.777918 3.651157 2.772973 6.455382 8.859633 2.495961 4.826919 6.086785 2.430071 5.098376 7.288625 7.435290 6.477326 2.846316 1.406594 1.412695 2.472408 0.000000 2.717760 5.739544 5.025330 4.831130 5.773102 6.175455 6.600173 4.720669 4.662516 5.743391 2.175750 3.441298 2.686784 1.093349 3.927849 3.421602 2.166111 2.762996 3.654798 4.462774 3.749626 4.449234 0.000000 4.593096 2.486991 3.840954 3.988478 2.447927 10.374658 10.811313 2.658658 2.708887 9.943493 3.456158 2.174904 5.841627 3.927627 1.093203 2.178325 3.452551 6.217110 6.970935 8.497421 7.613068 8.240664 5.020963 0.000000 4.643517 6.063726 6.142896 2.426969 3.975385 8.304916 9.004139 5.400649 2.696356 8.074613 3.451277 3.916227 5.049951 2.182207 3.440845 2.169914 1.092984 4.960672 6.122519 6.876919 5.970017 6.966498 2.518785 4.340745 0.000000 2.748144 5.465424 5.000480 6.359518 6.852457 4.838590 5.778526 4.692935 5.970556 4.665840 2.865779 3.899811 2.187752 2.892235 4.702505 4.692446 3.914140 1.093910 3.461234 3.426198 2.174213 3.939820 2.718648 5.624875 4.462627 0.000000 2.577608 6.237186 4.236838 8.530086 8.729715 5.788251 4.862085 5.008065 7.964413 4.679918 3.813592 4.848227 2.166318 4.455498 6.128048 6.510597 5.809006 3.449626 1.092983 3.432741 3.934922 2.187817 4.154605 6.982412 6.499198 4.346482 0.000000 4.660075 7.859165 7.095426 8.418930 9.241340 2.422835 3.970233 7.040609 8.254893 2.689414 5.163913 6.350237 3.434684 4.992019 7.198144 7.048323 6.037845 2.186639 3.934953 2.169881 1.092926 3.451092 4.346159 8.147517 6.299976 2.529558 5.027457 0.000000 4.578791 8.430215 6.599209 10.172105 10.723274 3.974320 2.428503 7.272087 9.809070 2.693099 5.760592 6.989950 3.434177 6.048148 8.217224 8.384667 7.422049 3.938631 2.187364 2.170646 3.451452 1.092766 5.375436 9.154426 7.887440 5.032102 2.553128 4.334639 0.000000 0.5404170 0.1183914 0.1020378 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= 221 221 221 221 221 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 10731 NPrTT= 57099 LenC2= 8678 LenP2D= 28216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.69D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 221 221 221 221 221 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1149.96601988769 -1150.19807990363 -0.232060015942 -1150.57008478846 -0.372004884835 -1150.59701466308 -0.026929874611 -1150.60150783705 -0.004493173974 -1150.61201823694 -0.010510399891 -1150.61364723675 -0.001628999809 -1150.61378162422 -0.000134387475 -1150.61378077054 0.000000853681 -1150.61378846667 -0.000007696123 -1150.61377519261 0.000013274059 -1150.61377536277 -0.000000170161 -1150.61377520474 0.000000158024 -1150.61377547868 -0.000000273939 -1150.61377557907 -0.000000100381 -1150.61377558079 -0.000000001725 -1150.61377558079 -0.000000000005 -1150.61377558097 -0.000000000178 -1150.61377558096 0.000000000011 -1150.61377558 19 1.147577175772e+03 -6.046497017272e+03 2.071379284525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 939524096 MDV= 561337153 LenX= 561337153 LenY= 561281956 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.37511449e-01 -6.26308038e-01 2.75317155e-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 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.018088063 -0.008834924 0.002051804 -0.087898200 0.046998715 -0.016848590 0.082431667 0.054473552 0.010933419 0.000788061 -0.098485350 0.005494677 -0.080589916 0.057661024 -0.009178148 0.019601757 -0.061157103 -0.073887097 0.063120521 0.031829511 0.067846999 -0.003490151 -0.072592350 0.003691451 0.063966664 0.033469071 0.002928695 -0.067618248 0.023892542 0.004664477 -0.006762792 0.009913377 -0.001404407 -0.007801459 -0.022672748 0.000548697 -0.006798438 0.008453667 0.006532335 0.007550966 -0.000868419 0.001196639 -0.012748475 0.011372720 -0.001697931 0.015646373 0.002690461 0.000979187 -0.011884144 -0.013486871 0.000001592 -0.002338766 -0.000915156 -0.004472203 0.000714362 0.002530863 0.002156989 -0.009850958 0.003978437 0.001037421 0.008370623 -0.009856322 -0.009017592 0.014438257 0.000967199 0.008412045 0.000239387 0.000619494 0.000178826 0.006771023 -0.004396841 0.000776632 -0.000398074 0.004458735 -0.000124058 -0.001298024 -0.000003641 -0.001588745 -0.001145043 -0.000238682 -0.001082530 0.000275561 0.002018843 0.002747426 -0.001380597 -0.001819804 -0.002878013 0.098485350 0.029869366 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1150.65887242017 -1150.65893229759 -0.000059877419 -1150.65893024001 0.000002057578 -1150.65893242364 -0.000002183633 -1150.65893227521 0.000000148432 -1150.65893279528 -0.000000520070 -1150.65893286228 -0.000000067002 -1150.65893286504 -0.000000002753 -1150.65893286520 -0.000000000163 -1150.65893286520 0.000000000002 -1150.65893286517 0.000000000031 -1150.65893287 11 1.145822621883e+03 -5.983277008273e+03 2.040972793062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 939524096 MDV= 561337153 LenX= 561337153 LenY= 561281956 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.873725 -18.829030 -18.827033 -18.826860 -18.826747 -18.820137 -18.820012 -14.240949 -14.238663 -14.231425 -10.055189 -10.034177 -10.022254 -10.013980 -10.003601 -9.986369 -9.984434 -9.980716 -9.972432 -9.971836 -9.970635 -9.966896 -1.138997 -1.137071 -1.129785 -1.060507 -0.983201 -0.982292 -0.974773 -0.871554 -0.850165 -0.801124 -0.778731 -0.766049 -0.744268 -0.702677 -0.691324 -0.660007 -0.622186 -0.620480 -0.587627 -0.563520 -0.555887 -0.523528 -0.518687 -0.513354 -0.499836 -0.497943 -0.494012 -0.489203 -0.486118 -0.467294 -0.461742 -0.459898 -0.455292 -0.453836 -0.442776 -0.438855 -0.423502 -0.417988 -0.407570 -0.394002 -0.378348 -0.360455 -0.356718 -0.309774 -0.297506 -0.293589 -0.292843 -0.291590 -0.284495 -0.284394 -0.279210 -0.276243 -0.267474 -0.264705 -0.258509 -0.257562 -0.167864 -0.162599 -0.157723 -0.105673 -0.094797 -0.084297 -0.070673 -0.008901 0.021593 0.032664 0.034532 0.046924 0.053979 0.074679 0.079016 0.099167 0.105004 0.106643 0.110346 0.119417 0.120935 0.127318 0.128752 0.135323 0.160287 0.166202 0.170790 0.178422 0.184852 0.194082 0.205343 0.213527 0.214844 0.230206 0.242206 0.250933 0.257157 0.269724 0.273910 0.281197 0.286186 0.289881 0.295813 0.300660 0.305107 0.312315 0.315289 0.319882 0.328577 0.335258 0.338041 0.340360 0.342722 0.355391 0.360625 0.364617 0.368292 0.381402 0.395321 0.405605 0.410606 0.414964 0.434482 0.440955 0.465896 0.471143 0.475654 0.486226 0.504491 0.507288 0.514936 0.516909 0.527148 0.532750 0.540387 0.543435 0.554079 0.563986 0.576159 0.588598 0.598877 0.602567 0.607046 0.619783 0.643126 0.650440 0.651027 0.658057 0.663562 0.674422 0.691040 0.696533 0.708777 0.715618 0.739711 0.751594 0.781871 0.795890 0.807614 0.816035 0.840427 0.858810 0.865106 0.873424 0.877189 0.893639 0.914787 0.918504 0.934504 0.949516 0.990657 0.997018 1.005035 1.027880 1.042209 1.079512 1.159996 1.166107 1.177745 1.211968 1.249984 1.289075 1.317368 1.353392 1.369872 1.396015 1.412490 1.518879 1.525552 1.544425 1.686666 1.726750 1.734642 1.774654 22.181027 22.230126 22.460122 22.478687 22.515684 22.520161 22.561449 22.587752 22.625540 22.659993 22.704771 22.710980 31.294884 31.323022 31.326164 41.420983 41.425336 41.428568 41.505068 41.522885 41.534834 41.536002 29.114435 29.116520 29.116741 29.116581 29.116773 29.116695 29.116836 22.047037 22.046731 22.046783 15.956235 15.956743 15.953314 15.954023 15.954665 15.952861 15.954167 15.953880 15.954393 15.954182 15.954504 15.954178 2.496133 2.497618 2.497320 2.563132 2.822009 2.816345 2.817302 1.628317 1.608127 1.901446 1.844945 1.875474 1.644736 2.022373 2.039338 2.106928 1.588188 1.700219 1.996865 1.892231 1.682971 2.405830 1.576643 2.441846 2.082820 1.675135 1.689230 1.699399 1.850323 2.442398 2.167554 1.384673 1.364527 2.296833 1.859239 1.355747 1.567723 1.650445 1.564296 1.375853 1.528771 1.725436 1.537696 1.352659 1.704093 1.928326 2.384996 2.061475 2.057580 2.375751 2.403883 2.389181 2.037214 2.582402 2.484098 2.456941 2.404556 2.568058 2.495448 1.582749 1.544365 2.074912 2.036393 2.593834 2.602625 2.591127 2.151891 2.183165 3.261218 2.302433 1.812035 1.394740 1.649764 1.725111 1.811285 2.154516 2.002668 2.277891 2.224334 2.319628 1.481985 1.997462 2.583710 2.295895 2.202592 2.374028 2.256946 2.283419 2.013255 1.564476 1.432398 1.643381 1.417796 1.613553 1.992263 1.614103 1.521271 1.613014 1.757071 1.546029 1.582688 1.754914 1.737990 2.020115 1.742333 2.293286 1.858008 2.002644 1.988255 2.535659 1.903866 1.720849 2.129663 1.907971 1.862351 1.767373 2.090906 1.950641 2.131417 2.049708 2.293244 2.038852 2.242160 1.996886 2.444654 2.213982 2.293442 2.629162 2.293149 2.395766 2.765796 2.660884 2.823219 2.997523 2.634667 2.192662 1.989763 2.301176 2.243091 2.384556 2.536616 2.472386 2.590864 2.568942 2.429589 2.316226 2.438200 2.330735 2.338134 2.286913 2.286862 2.384241 2.347848 2.223425 2.285748 2.452499 2.425754 2.736249 2.728364 2.413785 2.767844 2.790614 2.727398 2.829806 2.797538 2.882418 2.998161 2.956193 2.971195 3.031560 2.966501 2.889888 2.622773 2.733339 2.763411 3.057658 2.676024 3.392917 3.454524 3.829098 3.809145 3.145337 2.983006 4.837813 4.848334 4.950741 5.325672 5.359439 5.362242 5.499379 57.409160 57.408118 57.407442 57.410695 57.407079 57.404969 57.394556 57.398659 57.397495 57.400623 57.384771 57.383580 80.066855 80.066893 80.066570 105.851888 105.851114 105.851739 105.840393 105.839448 105.838008 105.838419 1.145822621883D+03 PT6373.200S Sun Jan 7 11:14:58 2018 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 O O O O O O O N N N C C C C C C C C C C C C H H H H H H H -0.230544 -0.170599 -0.138175 -0.175431 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13226 0.85937 0.94255 0.90653 0.96445 1.20551 1.28217 0.14505 0.35853 0.44525 1.13279 0.85879 0.99410 0.93240 0.99408 1.30232 0.98200 0.28662 0.40880 0.29050 1.13280 0.85876 0.99698 0.92891 1.00760 1.23787 1.02959 0.28681 0.36512 0.31494 1.13277 0.85880 0.99299 0.92977 1.36526 0.87260 1.04498 0.44748 0.18185 0.36808 1.13278 0.85880 0.99367 0.93055 1.04582 1.20746 1.02861 0.27357 0.35989 0.35693 1.13277 0.85881 0.99234 0.93070 1.35023 0.97908 0.95449 0.44228 0.30112 0.25822 1.13277 0.85881 0.99252 0.93091 1.11672 1.11933 1.04743 0.31551 0.37624 0.30864 1.15965 0.83051 0.89265 0.64959 0.96083 0.99207 0.95884 0.17947 0.17774 0.18771 1.15965 0.83047 0.89447 0.64273 0.98902 0.95718 0.96536 0.15568 0.08028 0.30251 1.15966 0.83047 0.89480 0.64467 0.99614 0.96258 0.95066 0.17076 0.22957 0.13513 1.17444 0.81391 0.77806 0.31156 0.80209 0.92169 0.80770 -0.06534 0.06516 0.15672 1.17432 0.81388 0.75762 0.41251 0.93713 0.78253 0.86926 -0.16711 -0.06120 0.20188 1.17448 0.81398 0.77879 0.33012 0.77059 0.83805 0.91457 -0.06196 0.12234 -0.02958 1.17432 0.81409 0.75050 0.53791 0.94844 0.89675 0.79320 0.11673 0.00473 0.24634 1.17436 0.81395 0.75681 0.60520 0.95185 0.92746 0.74040 0.17568 0.14725 0.18185 1.17436 0.81398 0.76586 0.36886 0.81646 0.91134 0.85701 -0.11400 -0.23028 0.20456 1.17440 0.81401 0.75798 0.58034 0.89955 0.97310 0.73466 0.09655 0.15044 0.19321 1.17433 0.81410 0.75021 0.53815 0.93337 0.82898 0.87126 0.10403 0.17551 0.12592 1.17435 0.81408 0.75206 0.57271 0.90042 0.84031 0.88547 0.01996 0.20531 0.17966 1.17439 0.81401 0.76826 0.36752 0.79339 0.86410 0.91725 -0.07344 0.07857 -0.09112 1.17439 0.81404 0.75632 0.56871 0.90029 0.81917 0.89154 0.06981 0.19174 0.15114 1.17439 0.81406 0.75802 0.55881 0.94298 0.79692 0.87066 0.13337 0.15243 0.12364 0.50901 0.20136 0.49613 0.16851 0.50364 0.19667 0.51043 0.20991 0.50744 0.21014 0.50460 0.19959 0.50464 0.19804 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 O O O O O O O N N N C C C C C C C C C C C C H H H H H H H -0.241685 -0.182413 -0.159380 -0.194586 -0.188067 -0.200050 -0.198878 0.010936 0.022633 0.025556 0.234019 0.279169 0.348620 -0.283013 -0.474816 0.431846 -0.374246 -0.315853 -0.344330 0.387065 -0.337155 -0.325282 0.289631 0.335366 0.299694 0.279657 0.282419 0.295817 0.297323 0.00000 3.80630986e-01 -5.82729250e-01 5.73929021e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9675 -1.4811 1.4588 2.2930 -184.7567 -142.9733 -120.4261 6.1190 1.0054 1.0519 -35.3713 6.4121 28.9593 6.1190 1.0054 1.0519 -80.2907 -44.3763 -21.7518 49.4305 119.5189 36.5726 5.3934 -0.1807 1.9989 -7.8278 -12763.7304 -2178.1353 -423.0666 215.1023 21.2295 172.2198 -72.6102 31.0239 -48.8279 -2245.5161 -1679.8890 -392.8303 -36.2061 7.0848 91.5270 0 -1150.6589329 6.462E-9 3.203E-5 -26.2977291,4.7672241,21.530505,4.5493365,0.7474755,0.7820442 C01 [X(C12H7N3O7)] 0.380631 -0.5827292 0.573929 @ -0.000005370 0.000026658 -0.000006460 -0.000092382 0.000057169 -0.000089213 0.000053871 0.000022902 0.000043979 0.000003793 -0.000022944 0.000003362 0.000041736 -0.000030163 0.000010979 -0.000004782 0.000010254 0.000006172 -0.000012183 0.000000911 -0.000008263 0.000047777 -0.000119440 0.000035085 -0.000098199 0.000030216 -0.000018154 0.000063390 -0.000032964 -0.000007638 -0.000029416 -0.000010128 0.000015066 0.000009735 0.000057505 0.000013428 0.000033030 0.000002700 0.000016120 -0.000013030 -0.000008468 -0.000010718 -0.000003143 -0.000049808 -0.000003713 0.000049957 0.000055989 -0.000000424 0.000008844 -0.000019470 0.000012815 0.000004545 -0.000009106 -0.000014360 -0.000047728 0.000011596 -0.000005461 -0.000054694 0.000035724 0.000026349 -0.000002157 -0.000004811 -0.000004568 0.000037838 -0.000023463 -0.000021656 0.000003877 0.000006503 0.000002610 0.000002866 0.000004983 0.000001668 -0.000002409 0.000002398 -0.000001479 -0.000000122 0.000000916 -0.000001040 0.000011407 -0.000000233 0.000001109 -0.000000308 -0.000000057 -0.000000076 -0.000006743 0.000004632 0.000004483 298.1442999999998 AuxInfo=1/0/N:21,22,17,18,19,14,15,20,16,13,12,11,10,9,8,6,7,4,5,2,3,1/E:(1,2)(4,5)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1,21.1/rA:29OO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s2s3;s4s5;s6s7;s1;s8s11;s1;s11;s12;s9s15;s14s16;s13;s13;s10;s18s20;s19s20;s14;s15;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000227799 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H7N3O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.1442999999998 0 1 AuxInfo=1/0/N:21,22,17,18,19,14,15,20,16,13,12,11,10,9,8,6,7,4,5,2,3,1/E:(1,2)(4,5)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1,21.1/rA:29OO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s2s3;s4s5;s6s7;s1;s8s11;s1;s11;s12;s9s15;s14s16;s13;s13;s10;s18s20;s19s20;s14;s15;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25540.inp" -scrdir="/scratch/" chk=000227799-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227799 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 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000137 0.000046 0.009496 0.003715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.260622e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1645.8226449627 234 556 234 78 78 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 29 29 29 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 0 298.1442999999998 AuxInfo=1/0/N:21,22,17,18,19,14,15,20,16,13,12,11,10,9,8,6,7,4,5,2,3,1/E:(1,2)(4,5)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1,21.1/rA:29OO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s2s3;s4s5;s6s7;s1;s8s11;s1;s11;s12;s9s15;s14s16;s13;s13;s10;s18s20;s19s20;s14;s15;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.068998 0.000000 2.698107 2.284612 0.000000 6.395151 6.321739 7.098431 0.000000 6.383363 4.896582 6.189315 2.284765 0.000000 6.394941 9.938335 8.825644 10.570831 11.515433 0.000000 6.365526 10.178877 8.617767 11.365915 12.181049 2.282993 0.000000 2.880708 1.291961 1.285313 6.088593 5.049574 9.020474 9.115300 0.000000 5.687057 5.091649 6.019981 1.290835 1.289200 10.478631 11.171417 4.951352 0.000000 5.674896 9.406350 8.056722 10.397625 11.235294 1.291031 1.290473 8.399139 10.220356 0.000000 1.391180 3.625658 2.939861 5.023703 5.031870 7.157126 7.397675 2.550922 4.297039 6.592139 0.000000 2.419829 2.365568 2.384487 4.791413 4.173723 8.435925 8.700928 1.486114 3.773470 7.895136 1.426671 0.000000 1.420439 5.348401 3.993394 7.106909 7.430748 4.993388 4.994899 4.232527 6.589350 4.259428 2.460053 3.708301 0.000000 2.467532 4.777885 4.323666 4.172690 4.803262 6.997437 7.432599 3.832563 3.781273 6.560450 1.419664 2.450554 2.965024 0.000000 3.715294 2.777782 3.565033 3.640453 2.768269 9.395027 9.830238 2.464224 2.488700 8.958920 2.464657 1.406285 4.895910 2.834541 0.000000 4.204267 4.162608 4.746546 2.373336 2.376539 9.243494 9.821758 3.757200 1.482885 8.902512 2.814158 2.418478 5.133891 2.427311 1.404968 0.000000 3.739466 5.002172 5.068399 2.771060 3.651832 8.127871 8.721301 4.308769 2.498925 7.804631 2.452162 2.823712 4.353829 1.402298 2.461633 1.413218 0.000000 2.483553 5.884158 4.981460 7.044453 7.570680 4.176487 4.806907 4.948901 6.660025 3.782077 3.049798 4.267592 1.415091 3.176450 5.256926 5.300712 4.417819 0.000000 2.394467 6.317473 4.574169 8.261496 8.614789 4.804872 4.178936 5.135047 7.771506 3.781513 3.608503 4.804059 1.411636 4.093158 6.050025 6.315017 5.492347 2.472035 0.000000 4.191504 7.967836 6.612002 9.163595 9.869299 2.378256 2.378173 6.934059 8.894281 1.483841 5.129816 6.426000 2.775600 5.197240 7.519637 7.532149 6.496724 2.429498 2.427230 0.000000 3.748148 7.233010 6.236588 8.159457 8.871156 2.770096 3.649684 6.307823 7.901940 2.494307 4.423744 5.672207 2.430061 4.395188 6.644346 6.594727 5.594153 1.406911 2.842561 1.412499 0.000000 3.690905 7.590061 5.916788 9.231396 9.777918 3.651158 2.772974 6.455382 8.859632 2.495961 4.826919 6.086785 2.430070 5.098375 7.288624 7.435289 6.477326 2.846316 1.406594 1.412696 2.472409 0.000000 2.717760 5.739545 5.025330 4.831130 5.773102 6.175455 6.600173 4.720670 4.662516 5.743391 2.175750 3.441298 2.686785 1.093348 3.927849 3.421602 2.166111 2.762996 3.654798 4.462774 3.749626 4.449234 0.000000 4.593096 2.486991 3.840954 3.988479 2.447928 10.374658 10.811313 2.658658 2.708887 9.943493 3.456157 2.174904 5.841628 3.927628 1.093203 2.178325 3.452552 6.217109 6.970935 8.497421 7.613068 8.240664 5.020964 0.000000 4.643516 6.063727 6.142895 2.426968 3.975385 8.304916 9.004139 5.400649 2.696357 8.074612 3.451276 3.916227 5.049951 2.182207 3.440844 2.169914 1.092984 4.960672 6.122519 6.876919 5.970017 6.966498 2.518785 4.340745 0.000000 2.748144 5.465424 5.000480 6.359517 6.852456 4.838590 5.778526 4.692935 5.970556 4.665840 2.865779 3.899811 2.187752 2.892234 4.702505 4.692446 3.914139 1.093910 3.461234 3.426198 2.174213 3.939820 2.718647 5.624874 4.462626 0.000000 2.577608 6.237187 4.236838 8.530086 8.729714 5.788251 4.862084 5.008064 7.964413 4.679917 3.813592 4.848226 2.166317 4.455497 6.128047 6.510597 5.809006 3.449625 1.092982 3.432741 3.934922 2.187817 4.154604 6.982412 6.499197 4.346482 0.000000 4.660075 7.859166 7.095426 8.418930 9.241340 2.422834 3.970233 7.040610 8.254894 2.689414 5.163914 6.350237 3.434685 4.992018 7.198144 7.048323 6.037845 2.186640 3.934953 2.169881 1.092926 3.451093 4.346160 8.147517 6.299976 2.529558 5.027456 0.000000 4.578790 8.430216 6.599209 10.172105 10.723274 3.974320 2.428503 7.272087 9.809070 2.693098 5.760592 6.989949 3.434176 6.048147 8.217223 8.384666 7.422048 3.938630 2.187364 2.170646 3.451452 1.092765 5.375435 9.154426 7.887440 5.032102 2.553127 4.334639 0.000000 C12H7N3O7 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 0 298.1442999999998 AuxInfo=1/0/N:21,22,17,18,19,14,15,20,16,13,12,11,10,9,8,6,7,4,5,2,3,1/E:(1,2)(4,5)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1,21.1/rA:29OO1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s2s3;s4s5;s6s7;s1;s8s11;s1;s11;s12;s9s15;s14s16;s13;s13;s10;s18s20;s19s20;s14;s15;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5404170 0.1183914 0.1020378 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= 10731 NPrTT= 57099 LenC2= 8678 LenP2D= 28216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.69D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 221 221 221 221 221 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1149.94248677820 -1150.18200812240 -0.239521344198 -1150.58198154398 -0.399973421584 -1149.84590962872 0.736071915255 -1150.58741508897 -0.741505460251 -1150.52125170009 0.066163388881 -1150.65664118272 -0.135389482627 -1150.65804105273 -0.001399870006 -1150.65865119245 -0.000610139722 -1150.65893554856 -0.000284356116 -1150.65896932099 -0.000033772425 -1150.65890834137 0.000060979617 -1150.65889107493 0.000017266438 -1150.65890797300 -0.000016898070 -1150.65890911745 -0.000001144441 -1150.65890914830 -0.000000030851 -1150.65890916280 -0.000000014503 -1150.65890917460 -0.000000011795 -1150.65890917489 -0.000000000290 -1150.65890917490 -0.000000000020 -1150.65890917487 0.000000000032 -1150.65890917489 -0.000000000017 -1150.65890917 22 1.145822811446e+03 -5.983277235542e+03 2.040972869959e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676144. IVT= 186064 IEndB= 186064 NGot= 939524096 MDV= 561336773 LenX= 561336773 LenY= 561281576 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= 27495 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384498989. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.35D-14 1.11D-09 XBig12= 1.08D+03 1.64D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.35D-14 1.11D-09 XBig12= 8.67D+02 6.56D+00. 87 vectors produced by pass 2 Test12= 1.35D-14 1.11D-09 XBig12= 1.96D+00 1.14D-01. 87 vectors produced by pass 3 Test12= 1.35D-14 1.11D-09 XBig12= 2.41D-03 3.94D-03. 86 vectors produced by pass 4 Test12= 1.35D-14 1.11D-09 XBig12= 7.92D-07 6.67D-05. 32 vectors produced by pass 5 Test12= 1.35D-14 1.11D-09 XBig12= 8.86D-11 7.30D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.11D-09 XBig12= 1.92D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 469 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.053 -3.988 181.746 20.110 -12.025 109.757 646.507 -0.486 455.672 107.274 -59.683 277.255 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2199.500S Sun Jan 7 11:24:26 2018 -18.87373 -18.82903 -18.82704 -18.82686 -18.82675 -18.82013 -18.82001 -14.24095 -14.23866 -14.23142 -10.05519 -10.03417 -10.02225 -10.01398 -10.00360 -9.98637 -9.98443 -9.98071 -9.97243 -9.97183 -9.97063 -9.96689 -1.13900 -1.13707 -1.12978 -1.06051 -0.98320 -0.98229 -0.97477 -0.87155 -0.85016 -0.80112 -0.77873 -0.76605 -0.74427 -0.70268 -0.69132 -0.66001 -0.62218 -0.62048 -0.58763 -0.56352 -0.55588 -0.52353 -0.51869 -0.51335 -0.49984 -0.49794 -0.49401 -0.48920 -0.48612 -0.46730 -0.46174 -0.45990 -0.45529 -0.45383 -0.44278 -0.43886 -0.42350 -0.41799 -0.40757 -0.39400 -0.37835 -0.36045 -0.35672 -0.30977 -0.29751 -0.29359 -0.29284 -0.29159 -0.28450 -0.28439 -0.27921 -0.27624 -0.26748 -0.26470 -0.25851 -0.25756 -0.16786 -0.16260 -0.15772 -0.10567 -0.09479 -0.08430 -0.07067 -0.00889 0.02160 0.03267 0.03453 0.04693 0.05398 0.07468 0.07902 0.09917 0.10501 0.10665 0.11035 0.11942 0.12094 0.12732 0.12876 0.13533 0.16030 0.16621 0.17079 0.17843 0.18486 0.19408 0.20536 0.21355 0.21485 0.23023 0.24222 0.25097 0.25717 0.26973 0.27390 0.28120 0.28619 0.28987 0.29581 0.30066 0.30516 0.31231 0.31530 0.31991 0.32861 0.33527 0.33806 0.34037 0.34273 0.35537 0.36065 0.36463 0.36830 0.38142 0.39533 0.40561 0.41060 0.41497 0.43449 0.44096 0.46590 0.47111 0.47568 0.48624 0.50449 0.50729 0.51495 0.51691 0.52714 0.53277 0.54039 0.54344 0.55408 0.56399 0.57616 0.58859 0.59888 0.60250 0.60702 0.61976 0.64312 0.65045 0.65103 0.65805 0.66355 0.67440 0.69105 0.69653 0.70880 0.71563 0.73970 0.75160 0.78188 0.79590 0.80763 0.81603 0.84041 0.85882 0.86510 0.87344 0.87718 0.89365 0.91481 0.91851 0.93450 0.94952 0.99067 0.99700 1.00502 1.02788 1.04224 1.07952 1.16001 1.16612 1.17776 1.21196 1.25001 1.28907 1.31738 1.35339 1.36987 1.39601 1.41248 1.51889 1.52556 1.54444 1.68668 1.72674 1.73465 1.77466 22.18103 22.23013 22.46013 22.47869 22.51569 22.52017 22.56145 22.58776 22.62555 22.66000 22.70478 22.71099 31.29488 31.32303 31.32617 41.42098 41.42533 41.42857 41.50506 41.52288 41.53484 41.53601 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 O O O O O O O N N N C C C C C C C C C C C C H H H H H H H -0.241708 -0.182414 -0.159369 -0.194585 -0.188075 -0.200057 -0.198889 0.010918 0.022612 0.025566 0.234038 0.279108 0.348737 -0.282997 -0.474706 0.431921 -0.374346 -0.315841 -0.344338 0.387023 -0.337192 -0.325236 0.289622 0.335348 0.299726 0.279620 0.282396 0.295801 0.297318 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O O O N N N C C C C C C C C C C C C -0.241708 -0.182414 -0.159369 -0.194585 -0.188075 -0.200057 -0.198889 0.010918 0.022612 0.025566 0.234038 0.279108 0.348737 0.006624 -0.139358 0.431921 -0.074621 -0.036222 -0.061942 0.387023 -0.041391 -0.027918 0.00000 -4.02535290e-01 -5.12340832e-01 -6.23901191e-01 3.31052651e+02 -3.98758343e+00 1.81745622e+02 2.01100233e+01 -1.20254405e+01 1.09757048e+02 -7.1018 -4.0258 -2.1580 0.0002 0.0005 0.0009 19.1889 29.5277 36.2153 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1110 29.5156 36.2029 40.4120 56.6637 69.6675 101.9775 114.4397 139.2066 152.8262 183.9033 202.7881 268.9886 292.2045 301.9132 335.0262 340.3072 387.1401 408.1321 415.1558 445.3368 486.9133 492.4448 507.7835 514.8731 572.7545 610.4369 623.3947 637.0782 652.9558 664.6045 679.0639 711.0482 720.9197 733.0681 751.2856 758.8574 784.4493 830.2050 839.5583 849.5285 866.2088 888.0111 952.4244 982.2986 990.5973 994.2269 999.7012 1054.3318 1092.6808 1106.8034 1111.6064 1145.3404 1153.9243 1180.0833 1202.5387 1210.9143 1220.5897 1240.5059 1255.0999 1287.6741 1361.1345 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