Gaussian 09 GINC-KIMIK2065 CBGUSER 000292080 EM64L-G09RevD.01 10-Apr-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 228.16199999999986 0 1 AuxInfo=1/0/N:18,17,14,16,9,10,11,12,8,15,6,5,7,13,3,4,1,2/E:(5,6)(7,8)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1/rA:30O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1s2;;;s3;s5;s6;s6;s7s9;s7s10;s4s8;s5;s3s5;s13;s14s16;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21339.inp" -scrdir="/scratch/" chk=000292080.chk nprocshared=4 mem=3GB #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 000292080 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 16 16 14 14 12 12 12 12 12 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 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 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 2 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 15 16 16 17 18 18 18 4 4 7 15 13 8 14 15 9 10 18 11 12 13 19 11 20 12 21 22 23 16 17 24 25 17 26 27 28 29 30 1.2211 1.2186 1.4318 1.2916 1.4816 1.404 1.406 1.4837 1.4046 1.4046 1.4939 1.4062 1.4062 1.4007 1.1015 1.3945 1.0891 1.3945 1.0891 1.0885 1.0885 1.4041 1.3986 1.0919 1.1037 1.3951 1.0957 1.0909 1.0984 1.1001 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 1 1 2 8 8 14 9 9 10 3 3 11 5 5 13 6 6 11 6 6 12 7 7 9 7 7 10 4 4 8 5 5 17 3 3 5 13 13 17 14 14 16 6 6 6 28 28 29 3 4 4 4 5 5 5 6 6 6 7 7 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 18 18 18 18 18 18 15 2 13 13 14 15 15 10 18 18 11 12 12 13 19 19 11 20 20 12 21 21 9 22 22 10 23 23 8 16 16 17 24 24 5 25 25 17 26 26 16 27 27 28 29 30 29 30 30 122.1868 124.8797 117.3113 117.809 119.6542 121.3842 118.9616 119.3835 120.3006 120.313 119.6735 119.6651 120.4022 119.0437 120.5582 120.3981 120.6244 119.9025 119.4729 120.6243 119.9046 119.4709 119.4827 120.1704 120.3408 119.4829 120.1699 120.3412 119.4258 119.041 121.5333 120.5537 120.0646 119.3817 119.4476 125.8929 114.6595 118.9315 119.858 121.2105 120.2837 119.9182 119.7982 112.3144 110.7832 112.2982 107.1853 106.7677 107.1875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 7 7 1 1 2 2 14 14 15 15 8 8 15 15 8 8 14 14 10 10 18 18 9 9 18 18 9 9 9 10 10 10 3 3 12 12 3 3 11 11 5 5 19 19 6 6 20 20 6 6 21 21 4 4 8 8 5 5 24 24 13 13 26 26 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 7 7 15 15 13 13 13 13 8 8 8 8 14 14 14 14 15 15 15 15 9 9 9 9 10 10 10 10 18 18 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 11 12 5 25 8 16 8 16 13 19 13 19 17 24 17 24 3 25 3 25 11 20 11 20 12 21 12 21 28 29 30 28 29 30 9 22 9 22 10 23 10 23 4 16 4 16 7 22 7 22 7 23 7 23 17 26 17 26 16 27 16 27 14 27 14 27 92.8279 -92.9958 179.993 0.0049 179.9786 -0.0213 -0.0234 179.9767 0.0002 -179.999 -179.9997 0.0011 0.0007 179.9998 -179.9994 -0.0003 -0.0379 179.9515 179.9622 -0.0484 -0.0464 179.781 179.3424 -0.8301 0.0447 -179.7813 -179.344 0.8299 150.7501 -89.4234 30.3949 -29.8667 89.9597 -150.2219 174.1644 -4.9432 0.0318 -179.0758 -174.1666 4.9432 -0.0334 179.0764 179.9991 -0.001 -0.0017 179.9982 0.0085 179.1145 -179.8197 -0.7137 -0.0051 -179.1134 179.8217 0.7134 -179.9992 0.001 0.0009 -179.9989 -0.0008 179.9994 -179.9999 0.0002 0.0 179.9999 179.9998 -0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45564 LenC2= 7330 LenP2D= 23980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.59D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00476 0.00612 0.00842 0.00978 0.01554 0.01635 0.01734 0.01908 0.02020 0.02030 0.02049 0.02060 0.02062 0.02069 0.02086 0.02095 0.02103 0.02105 0.02115 0.02131 0.02153 0.02237 0.03328 0.03646 0.07139 0.07273 0.09801 0.14753 0.15641 0.15703 0.15949 0.15974 0.15992 0.15999 0.16003 0.16004 0.16015 0.16029 0.16097 0.18156 0.21924 0.21959 0.22265 0.22609 0.22950 0.23536 0.24337 0.24621 0.24931 0.24997 0.25019 0.25907 0.27751 0.32943 0.33094 0.33392 0.33633 0.33798 0.33858 0.34036 0.34521 0.34662 0.34733 0.34907 0.34930 0.34982 0.35091 0.36984 0.40346 0.41500 0.41540 0.42933 0.43646 0.44556 0.44754 0.45022 0.45423 0.45707 0.45976 0.46455 0.48452 0.65523 0.68886 0.95549 RFO step: Lambda=-2.27365913D-08. 1 2 3 0.00110454 0.00000106 0.00000000 0.00000101 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.44097 2.43634 2.68369 2.47379 2.81459 2.68407 2.68740 2.78812 2.68483 2.68434 2.86802 2.69383 2.68581 2.65389 2.06573 2.66137 2.07285 2.66030 2.07213 2.07209 2.06849 2.67452 2.66910 2.07285 2.09889 2.66318 2.06519 2.06832 2.08657 2.09344 2.08656 2.13575 2.16524 2.05586 2.06209 2.08008 2.11020 2.09290 2.05864 2.11243 2.11212 2.17203 2.03986 2.07029 2.07293 2.09162 2.11863 2.11893 2.08015 2.08403 2.11481 2.08337 2.08492 2.09831 2.09695 2.08695 2.10464 2.06125 2.11729 2.07432 2.06721 2.14165 2.11006 2.08192 2.09120 2.11806 2.14733 2.01750 2.06239 2.08716 2.13363 2.09926 2.09468 2.08925 1.94699 1.93648 1.94836 1.87061 1.88665 1.87113 0.50259 -2.68800 -3.09277 0.07621 3.14139 -0.00034 -0.00041 3.14105 0.00162 -3.14106 -3.13926 0.00125 -0.00038 -3.14117 3.14051 -0.00028 0.01501 3.13114 -3.12587 -0.00974 -0.02497 3.10388 3.11518 -0.03916 0.00807 -3.11909 -3.13208 0.02394 2.61829 -1.58053 0.50538 -0.52479 1.55957 -2.63770 3.11545 0.02141 0.02366 -3.07039 -3.13595 0.00982 -0.04039 3.10538 3.13952 -0.00193 -0.00097 3.14076 0.00910 3.10341 -3.11973 -0.02541 0.02477 -3.12114 -3.13126 0.00601 -3.14053 0.00118 0.00092 -3.14056 -0.00065 -3.14157 3.14014 -0.00079 0.00039 3.14132 -3.14132 -0.00039 -0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 0.00002 0.00010 -0.00006 -0.00014 -0.00001 -0.00002 0.00006 0.00001 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00016 0.00002 -0.00004 0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00004 0.00004 0.00007 -0.00005 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00005 -0.00004 0.00000 0.00009 -0.00009 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00013 -0.00012 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00056 -0.00044 0.00001 0.00000 -0.00005 -0.00009 -0.00005 -0.00008 0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00016 -0.00015 -0.00018 -0.00017 0.00002 0.00002 0.00002 0.00003 0.00003 -0.00008 0.00002 -0.00009 -0.00031 -0.00031 -0.00031 -0.00030 -0.00030 -0.00030 0.00009 -0.00006 -0.00002 -0.00017 -0.00004 -0.00010 0.00007 0.00001 -0.00005 -0.00001 -0.00003 0.00001 -0.00002 0.00014 -0.00002 0.00013 -0.00007 -0.00002 0.00004 0.00010 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00004 0.00001 -0.00005 -0.00004 0.00001 -0.00004 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00006 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00006 0.00007 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00007 0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00003 0.00004 -0.00006 0.00001 -0.00002 0.00001 0.00003 -0.00034 -0.00052 0.00011 0.00008 -0.00008 -0.00005 -0.00019 -0.00017 -0.00014 -0.00007 0.00002 0.00009 0.00012 0.00013 -0.00004 -0.00003 -0.00029 -0.00026 -0.00012 -0.00010 -0.00009 -0.00014 -0.00012 -0.00017 0.00003 0.00005 0.00006 0.00008 -0.00170 -0.00174 -0.00174 -0.00173 -0.00177 -0.00177 0.00000 0.00002 0.00019 0.00021 -0.00008 0.00005 -0.00025 -0.00013 0.00006 0.00004 -0.00001 -0.00003 -0.00002 -0.00004 0.00002 0.00001 0.00014 0.00001 0.00013 0.00000 0.00007 -0.00004 0.00009 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00012 -0.00009 -0.00001 0.00002 0.00002 -0.00001 0.00011 -0.00010 -0.00018 0.00000 -0.00006 0.00007 -0.00001 -0.00005 0.00000 -0.00002 -0.00008 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00013 -0.00004 0.00002 0.00002 0.00005 -0.00002 -0.00003 0.00000 -0.00003 0.00003 0.00006 -0.00007 0.00001 -0.00004 -0.00001 0.00006 -0.00001 0.00000 0.00001 0.00000 0.00007 -0.00007 0.00000 0.00012 -0.00011 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00018 -0.00019 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00005 -0.00007 -0.00001 -0.00003 0.00001 0.00004 -0.00090 -0.00097 0.00012 0.00009 -0.00013 -0.00014 -0.00024 -0.00025 -0.00011 -0.00006 0.00003 0.00008 0.00010 0.00010 -0.00005 -0.00004 -0.00044 -0.00041 -0.00030 -0.00027 -0.00008 -0.00012 -0.00010 -0.00014 0.00006 -0.00003 0.00008 -0.00001 -0.00201 -0.00205 -0.00205 -0.00203 -0.00208 -0.00207 0.00009 -0.00004 0.00017 0.00004 -0.00012 -0.00005 -0.00018 -0.00011 0.00002 0.00003 -0.00003 -0.00002 -0.00004 0.00010 0.00000 0.00014 0.00007 0.00000 0.00016 0.00009 0.00008 -0.00001 0.00007 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00009 -0.00007 0.00001 0.00003 2.44099 2.43633 2.68380 2.47369 2.81441 2.68407 2.68735 2.78819 2.68483 2.68429 2.86801 2.69380 2.68572 2.65389 2.06572 2.66137 2.07283 2.66032 2.07212 2.07207 2.06848 2.67451 2.66910 2.07284 2.09893 2.66318 2.06517 2.06832 2.08656 2.09342 2.08653 2.13588 2.16519 2.05588 2.06211 2.08013 2.11019 2.09287 2.05864 2.11240 2.11215 2.17210 2.03979 2.07029 2.07289 2.09160 2.11869 2.11892 2.08015 2.08404 2.11481 2.08343 2.08485 2.09831 2.09707 2.08684 2.10464 2.06129 2.11725 2.07433 2.06720 2.14166 2.11005 2.08193 2.09120 2.11806 2.14752 2.01731 2.06240 2.08713 2.13365 2.09925 2.09467 2.08927 1.94705 1.93641 1.94835 1.87059 1.88665 1.87117 0.50170 -2.68897 -3.09265 0.07630 3.14126 -0.00048 -0.00065 3.14080 0.00151 -3.14112 -3.13923 0.00132 -0.00028 -3.14108 3.14046 -0.00033 0.01456 3.13073 -3.12617 -0.01000 -0.02505 3.10377 3.11508 -0.03929 0.00814 -3.11912 -3.13199 0.02393 2.61628 -1.58259 0.50333 -0.52683 1.55749 -2.63977 3.11555 0.02138 0.02382 -3.07035 -3.13607 0.00977 -0.04057 3.10527 3.13954 -0.00190 -0.00100 3.14075 0.00906 3.10351 -3.11973 -0.02528 0.02484 -3.12114 -3.13110 0.00610 -3.14045 0.00117 0.00099 -3.14058 -0.00064 -3.14159 3.14015 -0.00080 0.00030 3.14125 -3.14131 -0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.005048 0.001105 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.381352e-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 R31 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 15 16 16 17 18 18 18 4 4 7 15 13 8 14 15 9 10 18 11 12 13 19 11 20 12 21 22 23 16 17 24 25 17 26 27 28 29 30 1.2917 1.2893 1.4201 1.3091 1.4894 1.4204 1.4221 1.4754 1.4208 1.4205 1.5177 1.4255 1.4213 1.4044 1.0931 1.4083 1.0969 1.4078 1.0965 1.0965 1.0946 1.4153 1.4124 1.0969 1.1107 1.4093 1.0929 1.0945 1.1042 1.1078 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 7 1 1 2 8 8 14 9 9 10 3 3 11 5 5 13 6 6 11 6 6 12 7 7 9 7 7 10 4 4 8 5 5 17 3 3 5 13 13 17 14 14 16 6 6 6 28 28 29 3 4 4 4 5 5 5 6 6 6 7 7 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 18 18 18 18 18 18 15 2 13 13 14 15 15 10 18 18 11 12 12 13 19 19 11 20 20 12 21 21 9 22 22 10 23 23 8 16 16 17 24 24 5 25 25 17 26 26 16 27 27 28 29 30 29 30 30 122.3697 124.0589 117.7921 118.149 119.1798 120.9058 119.9144 117.9513 121.0331 121.0156 124.4483 116.8753 118.6187 118.7703 119.8409 121.3888 121.406 119.1839 119.4061 121.1697 119.3682 119.457 120.2242 120.1465 119.5737 120.5869 118.1009 121.3117 118.85 118.4425 122.7075 120.8975 119.2854 119.8171 121.3558 123.0331 115.594 118.1663 119.5856 122.2481 120.2785 120.0164 119.7051 111.5546 110.9521 111.6326 107.1783 108.0969 107.2077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 7 7 1 1 2 2 14 14 15 15 8 8 15 15 8 8 14 14 10 10 18 18 9 9 18 18 9 9 9 10 10 10 3 3 12 12 3 3 11 11 5 5 19 19 6 6 20 20 6 6 21 21 4 4 8 8 5 5 24 24 13 13 26 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 7 7 15 15 13 13 13 13 8 8 8 8 14 14 14 14 15 15 15 15 9 9 9 9 10 10 10 10 18 18 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 11 12 5 25 8 16 8 16 13 19 13 19 17 24 17 24 3 25 3 25 11 20 11 20 12 21 12 21 28 29 30 28 29 30 9 22 9 22 10 23 10 23 4 16 4 16 7 22 7 22 7 23 7 23 17 26 17 26 16 27 16 27 14 27 14 28.7965 -154.0111 -177.2027 4.3666 179.9883 -0.0195 -0.0233 179.9688 0.093 -179.9693 -179.8663 0.0715 -0.0217 -179.976 179.9379 -0.0163 0.8599 179.4012 -179.0991 -0.5578 -1.4307 177.8394 178.4864 -2.2435 0.4625 -178.7109 -179.4547 1.3719 150.0169 -90.5579 28.9564 -30.0685 89.3567 -151.129 178.5024 1.2269 1.3554 -175.9202 -179.6768 0.5628 -2.3142 177.9254 179.8811 -0.1108 -0.0556 179.9525 0.5212 177.8123 -178.7473 -1.4562 1.4191 -178.8282 -179.4082 0.3444 -179.9393 0.0674 0.0526 -179.9407 -0.037 -179.999 179.917 -0.045 0.0224 179.9845 -179.9845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.16199999999986 AuxInfo=1/0/N:18,17,14,16,9,10,11,12,8,15,6,5,7,13,3,4,1,2/E:(5,6)(7,8)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1/rA:30O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1s2;;;s3;s5;s6;s6;s7s9;s7s10;s4s8;s5;s3s5;s13;s14s16;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.162841 0.000000 6.357568 4.988342 0.000000 1.221132 1.218551 5.188800 0.000000 4.728666 4.144358 2.398714 3.773239 0.000000 10.478835 8.820940 4.230254 9.272744 6.517857 0.000000 7.757241 6.263835 1.431785 6.571495 3.744031 2.802171 0.000000 3.573026 2.741973 2.850775 2.489272 1.403977 7.066151 4.279972 0.000000 9.861407 8.249464 3.724742 8.669147 5.938588 1.404574 2.419195 6.474893 0.000000 9.860287 8.247277 3.724681 8.667787 5.939031 1.404555 2.419200 6.474259 2.425185 0.000000 8.519462 6.992190 2.453774 7.340841 4.597145 2.431695 1.406231 5.121033 1.394536 2.804213 0.000000 8.518133 6.989563 2.453660 7.339199 4.597709 2.431689 1.406220 5.120205 2.804207 1.394550 2.440574 0.000000 2.312282 2.316172 4.249410 1.481627 2.417157 8.466790 5.679763 1.400726 7.855189 7.854597 6.489672 6.488931 0.000000 4.938640 4.951993 3.658280 4.261261 1.406029 7.546110 4.874699 2.429286 6.966353 6.967601 5.661238 5.662779 2.779650 0.000000 6.067219 5.116927 1.291633 5.007560 1.483663 5.090705 2.385066 2.518329 4.558811 4.559581 3.278611 3.279680 3.790306 2.489664 0.000000 2.727233 3.574488 5.080213 2.487251 2.816820 9.289752 6.491331 2.447588 8.666839 8.667004 7.291719 7.291902 1.404089 2.422795 4.300047 0.000000 4.120930 4.725736 4.832137 3.763196 2.435601 8.871664 6.142745 2.811665 8.265723 8.266703 6.925605 6.926774 2.410976 1.398566 3.781806 1.395052 0.000000 11.947619 10.241078 5.723959 10.736813 8.003400 1.493927 4.296050 8.556771 2.514362 2.514501 3.798516 3.798618 9.957120 8.999831 6.564268 10.781865 10.340117 0.000000 3.917465 2.443415 2.555527 2.707498 2.181058 6.565278 3.886771 1.101516 6.001280 5.999802 4.702769 4.700843 2.176424 3.432846 2.755077 3.443562 3.913140 8.030505 0.000000 10.538194 8.928843 4.600054 9.361735 6.707731 2.164335 3.405365 7.228813 1.089148 3.413566 2.150712 3.893351 8.575782 7.692222 5.377682 9.373959 8.970312 2.723359 6.756213 0.000000 10.536295 8.925216 4.599942 9.359461 6.708398 2.164342 3.405355 7.227770 3.413585 1.089149 3.893358 2.150704 8.574783 7.694200 5.378816 9.374194 8.971884 2.723633 6.753846 4.315652 0.000000 8.193222 6.750317 2.680909 7.054518 4.457522 3.418919 2.168154 4.931116 2.159430 3.892638 1.088504 3.426491 6.219673 5.467854 3.330399 6.988983 6.655318 4.672474 4.570235 2.480302 4.981766 0.000000 8.190769 6.745491 2.680721 7.051486 4.458546 3.418918 2.168142 4.929587 3.892637 2.159451 3.426493 1.088508 6.218297 5.470672 3.332257 6.989314 6.657466 4.672627 4.566719 4.981764 2.480292 4.325212 0.000000 6.006559 6.024455 3.979760 5.353152 2.169685 7.450650 4.973823 3.420244 6.906749 6.908770 5.693924 5.696394 3.871559 1.091935 2.694721 3.406905 2.155648 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12.338664 11.707399 0.000000 12.543938 10.945919 6.214217 11.349435 8.361382 2.146705 4.792012 9.064233 3.037547 3.041535 4.288771 4.291632 10.460490 9.228742 6.885800 11.173785 10.604736 1.100099 8.647740 3.147612 3.154501 5.121772 5.126023 8.945706 6.627149 12.267291 11.330281 1.769375 0.000000 12.316143 10.548327 6.217214 11.102499 8.525073 2.164147 4.823992 9.001047 2.690418 3.391814 4.062960 4.560790 10.391645 9.563634 7.118665 11.266419 10.881369 1.098403 8.417039 2.492179 3.715205 4.764231 5.505122 9.453400 7.099260 12.338435 11.708051 1.763246 1.769418 0.000000 1.1281113 0.1484200 0.1376966 -9.96827 -9.94499 -9.94202 -9.94156 -9.94076 -9.93833 -9.93779 -9.90932 -9.90482 -9.90479 -9.90252 -9.90250 -9.88794 -1.17616 -1.00579 -0.87796 -0.82878 -0.78472 -0.75532 -0.72618 -0.69996 -0.68292 -0.65345 -0.63804 -0.59995 -0.56323 -0.55665 -0.53473 -0.51924 -0.50596 -0.50081 -0.48625 -0.46694 -0.45264 -0.43213 -0.42768 -0.41782 -0.41705 -0.40998 -0.38882 -0.38074 -0.37652 -0.37471 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13260 0.85893 0.98215 0.90713 0.92484 1.38057 1.04388 0.16621 0.43308 0.35436 1.13260 0.85892 0.98325 0.90608 1.24647 1.06111 1.04094 0.35093 0.24262 0.34992 1.15969 0.83037 0.87522 0.79614 0.98493 1.11078 0.83907 0.00875 0.22634 0.26962 1.15949 0.83052 0.90111 0.56171 0.98347 1.01811 0.98247 0.08245 0.15627 0.29272 1.17436 0.81393 0.76004 0.40938 0.91575 0.92635 0.77438 -0.14946 -0.33600 0.21745 1.17437 0.81406 0.75808 0.35972 0.90726 0.77113 0.91968 -0.12610 0.20079 -0.24014 1.17436 0.81401 0.76464 0.37507 0.82765 0.81501 0.94831 -0.11687 0.20420 -0.13681 1.17435 0.81389 0.75304 0.60976 0.92372 0.97257 0.72567 0.12438 0.20948 0.18667 1.17437 0.81404 0.75293 0.53022 0.92422 0.76777 0.93480 0.09891 0.24577 0.13861 1.17437 0.81404 0.75295 0.53016 0.92420 0.76775 0.93478 0.09945 0.24591 0.13895 1.17434 0.81406 0.75106 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9.826481 7.964742 3.724209 8.539101 6.129449 1.420492 2.457239 6.479684 2.434798 0.000000 8.873683 7.466131 2.517776 7.657410 4.430399 2.467240 1.425512 5.258815 1.408335 2.821108 0.000000 8.427137 6.605251 2.421087 7.142045 4.823301 2.463661 1.421267 5.089282 2.815523 1.407770 2.448048 0.000000 2.383473 2.385866 4.289816 1.489418 2.431004 8.566931 5.708435 1.404379 7.990782 7.868335 6.621704 6.471067 0.000000 5.009988 5.021026 3.706410 4.279054 1.422112 7.606830 4.899961 2.451409 6.699286 7.310445 5.313734 6.072490 2.789651 0.000000 6.141100 5.137439 1.309073 5.011092 1.475408 5.147351 2.391884 2.519313 4.369356 4.811592 2.982575 3.603673 3.792163 2.508385 0.000000 2.767634 3.654128 5.144195 2.495869 2.853261 9.395174 6.538671 2.474538 8.665785 8.834298 7.263025 7.464619 1.415292 2.447105 4.328505 0.000000 4.176121 4.808185 4.892910 3.781068 2.465812 8.952742 6.182330 2.840031 8.078985 8.573175 6.682774 7.277559 2.423254 1.412427 3.810121 1.409294 0.000000 12.164474 10.385748 5.801526 10.884439 8.085918 1.517690 4.383871 8.678669 2.558351 2.557908 3.858439 3.855863 10.082963 9.076599 6.642191 10.908899 10.438010 0.000000 3.999018 2.463964 2.577632 2.717899 2.181170 6.672582 3.908438 1.093136 6.303606 5.845896 5.042517 4.449492 2.183208 3.443607 2.740577 3.465668 3.933166 8.167005 0.000000 11.013188 9.589304 4.680044 9.803366 6.512073 2.177512 3.447216 7.408611 1.096905 3.430033 2.168779 3.912079 8.754312 7.232354 5.075895 9.321753 8.623122 2.759757 7.191456 0.000000 10.375380 8.402323 4.589062 9.090964 6.985328 2.178971 3.445983 7.195884 3.431118 1.096522 3.917584 2.168506 8.552120 8.215825 5.741277 9.596417 9.431379 2.762044 6.464655 4.339632 0.000000 8.732354 7.556662 2.788527 7.582477 4.135803 3.453451 2.191893 5.147797 2.170259 3.916767 1.096502 3.446011 6.424244 4.790874 2.788511 6.886886 6.163848 4.727888 5.137370 2.488201 5.013089 0.000000 7.876563 5.938915 2.596383 6.598057 4.815896 3.461020 2.164189 4.799451 3.909782 2.186686 3.431569 1.094599 6.110147 6.149966 3.841616 7.222412 7.223714 4.743020 4.015757 5.006112 2.515945 4.340478 0.000000 6.083073 6.094566 4.018769 5.375960 2.179842 7.482593 4.987928 3.443064 6.454299 7.371801 5.132277 6.256613 3.886555 1.096906 2.713656 3.438587 2.176897 8.889793 4.347510 6.854051 8.337162 4.471835 6.499961 0.000000 7.009490 6.188859 2.128962 5.952938 2.196878 5.075515 2.689481 3.483939 4.096699 5.016583 2.769227 4.015863 4.627442 2.674443 1.110686 4.900849 4.084640 6.493418 3.834014 4.622586 6.021436 2.306681 4.476206 2.407922 0.000000 2.416999 3.969171 6.209700 2.688349 3.945615 10.473629 7.612582 3.451081 9.753876 9.882879 8.350756 8.502018 2.173631 3.451316 5.420984 1.092853 2.196370 11.988925 4.350745 10.405790 10.617473 7.962816 8.205600 4.360051 5.979603 0.000000 4.835808 5.778609 5.850493 4.663624 3.455072 9.772461 7.075830 3.934530 8.821030 9.481075 7.447087 8.225148 3.419915 2.177059 4.684202 2.170893 1.094510 11.230797 5.027666 9.278122 10.369320 6.831442 8.227214 2.505375 4.764623 2.534931 0.000000 12.461166 10.555132 6.282492 11.170689 8.657882 2.180340 4.903957 9.099493 3.428657 2.724573 4.614070 4.110378 10.496348 9.748062 7.261769 11.425920 11.070876 1.104165 8.474719 3.746968 2.520341 5.554466 4.826930 9.658676 7.251165 12.488189 11.920928 0.000000 12.667918 10.944665 6.274052 11.397920 8.481811 2.175551 4.879286 9.148155 3.095096 3.086122 4.355683 4.352059 10.545787 9.401212 7.027166 11.314328 10.778020 1.107800 8.690057 3.211897 3.194714 5.192137 5.199573 9.144848 6.784201 12.398400 11.527876 1.780149 0.000000 12.686959 10.967609 6.310784 11.418650 8.503977 2.181309 4.905072 9.170692 2.722046 3.432483 4.112522 4.612047 10.565929 9.419631 7.053634 11.331761 10.794446 1.104159 8.715004 2.508192 3.757348 4.802111 5.570020 9.162327 6.812180 12.414633 11.542229 1.787668 1.780482 0.000000 1.1188938 0.1479675 0.1321152 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= 194 194 194 194 194 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45564 LenC2= 7304 LenP2D= 23850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.03D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 194 194 194 194 194 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -799.110771925653 -799.173751869024 -0.062979943371 -787.692045198510 11.481706670514 -799.197361943403 -11.505316744894 -798.053664656570 1.143697286833 -799.474312629365 -1.420647972794 -799.490080245981 -0.015767616617 -799.494311864826 -0.004231618845 -799.497593321431 -0.003281456605 -799.498140438850 -0.000547117418 -799.498178201958 -0.000037763108 -799.498184562107 -0.000006360149 -799.498189630139 -0.000005068033 -799.498193692098 -0.000004061958 -799.498116450335 0.000077241762 -799.498116141143 0.000000309192 -799.498116949329 -0.000000808186 -799.498116983956 -0.000000034627 -799.498117127085 -0.000000143128 -799.498117153468 -0.000000026384 -799.498117154913 -0.000000001445 -799.498117154957 -0.000000000043 -799.498117154968 -0.000000000011 -799.498117155 23 7.966094360405e+02 -4.127019939432e+03 1.398977205279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08859358e+00 2.12605478e+00 -2.96576173e-04 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.095275787 0.005539770 0.000040013 0.054483667 -0.079918028 -0.000033577 0.011887004 -0.003950312 -0.000021149 0.032683695 0.059970649 -0.000006984 0.011095685 0.004785957 0.000005677 0.007037063 -0.002455837 -0.000018760 -0.015560582 -0.000560708 0.000000149 -0.000074975 -0.017158683 0.000002111 0.002517392 0.000384233 0.002553591 0.002525907 0.000375582 -0.002560702 -0.005223392 0.000845650 0.005220450 -0.005243719 0.000807247 -0.005217936 0.009469995 0.010031645 0.000001028 0.002006898 0.007251186 -0.000004913 -0.016132407 -0.000420071 -0.000000595 -0.015309301 -0.003465814 0.000003010 -0.004548088 0.009411559 0.000000050 0.011972256 -0.001744905 0.000002159 -0.001254958 0.005144572 -0.000000946 0.002940142 -0.000316523 0.003869679 0.002937491 -0.000332520 -0.003860805 -0.003545488 -0.000256810 0.003030101 -0.003544596 -0.000271151 -0.003020965 0.002696578 0.002275287 -0.000000931 0.006376600 0.001372399 0.000006697 0.001550344 -0.001008553 -0.000000260 -0.001588269 0.001965767 0.000000021 0.000772741 -0.001162860 -0.004080027 0.003553720 0.004037463 0.000019220 0.000794385 -0.001176194 0.004074594 0.095275787 0.016805953 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -799.518992787204 -799.519019418254 -0.000026631050 -799.519018793363 0.000000624892 -799.519019557429 -0.000000764066 -799.519019545290 0.000000012138 -799.519019594948 -0.000000049658 -799.519019598078 -0.000000003130 -799.519019598181 -0.000000000103 -799.519019598196 -0.000000000015 -799.519019598186 0.000000000010 -799.519019598 10 7.956786361052e+02 -4.101141944438e+03 1.386706053945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.801298 -18.801021 -14.211509 -14.016156 -9.979648 -9.960816 -9.947460 -9.947217 -9.942734 -9.942368 -9.939834 -9.938070 -9.926929 -9.918223 -9.915274 -9.912763 -9.912434 -9.900614 -1.110519 -0.955156 -0.871097 -0.821178 -0.783585 -0.748558 -0.723169 -0.699536 -0.685462 -0.649045 -0.639613 -0.601433 -0.566631 -0.558961 -0.535516 -0.517689 -0.494797 -0.484912 -0.469045 -0.460658 -0.448880 -0.433628 -0.428198 -0.417139 -0.410494 -0.405613 -0.391930 -0.382563 -0.381259 -0.371288 -0.355417 -0.351113 -0.343588 -0.336391 -0.322910 -0.310746 -0.305562 -0.270074 -0.265130 -0.259669 -0.257062 -0.238896 -0.236724 -0.228570 -0.202915 -0.138937 -0.110854 -0.056395 -0.047610 -0.037895 -0.004444 0.054359 0.079998 0.082984 0.087442 0.093268 0.097860 0.103922 0.114957 0.127256 0.133495 0.143168 0.144890 0.149377 0.151282 0.157055 0.165591 0.170639 0.183277 0.185801 0.193776 0.198223 0.215055 0.222943 0.226247 0.239992 0.242494 0.251670 0.256319 0.270638 0.278969 0.290401 0.297107 0.307684 0.309073 0.312497 0.316925 0.323021 0.328741 0.339750 0.344624 0.345927 0.347947 0.358706 0.364286 0.366530 0.372786 0.379053 0.382831 0.387408 0.394320 0.397438 0.402031 0.418091 0.419287 0.423112 0.425005 0.443546 0.455874 0.465552 0.475645 0.486532 0.494061 0.501624 0.526789 0.537254 0.539624 0.546684 0.577912 0.586674 0.595360 0.604903 0.619577 0.624058 0.633794 0.643530 0.655340 0.670036 0.675198 0.685063 0.713963 0.714443 0.733583 0.746718 0.777447 0.804273 0.824361 0.871515 0.883163 0.889472 0.921947 0.927295 0.942266 0.960702 0.962170 0.981689 0.989836 0.997972 1.033510 1.043384 1.072003 1.077167 1.085517 1.096223 1.132426 1.160323 1.181769 1.231121 1.260627 1.262690 1.312139 1.328721 1.369983 1.435252 1.451885 1.509111 1.545585 1.743703 22.252158 22.322178 22.509392 22.524897 22.532961 22.564245 22.590023 22.603353 22.642487 22.655542 22.673184 22.691662 22.748225 22.770085 31.341197 31.547361 41.447741 41.553129 29.116717 29.116849 22.046841 22.045296 15.954212 15.954171 15.955926 15.953977 15.954406 15.954626 15.955481 15.952893 15.956645 15.954639 15.954904 15.954426 15.954990 15.956077 2.499963 2.821407 1.906304 1.583886 1.534623 1.794404 1.638019 1.618643 1.604625 1.933133 1.590482 1.601568 1.530961 1.504781 1.782059 1.668788 1.629498 1.323734 1.710009 1.671342 2.016565 1.348040 1.712495 1.444162 1.405167 1.309276 1.361915 1.102085 1.033951 1.068816 1.398554 1.127431 1.258880 1.401353 1.509955 1.242819 1.251816 2.320511 1.300855 1.399447 2.345386 2.564010 1.155429 1.626873 1.492218 2.441743 1.537037 1.636295 1.368484 1.636345 1.713556 2.663812 1.655035 1.341664 1.321244 1.399654 1.448684 1.730574 1.353986 1.273467 1.318681 1.734443 1.331575 1.499217 1.417435 1.469942 1.144601 1.349751 2.086226 1.592461 1.027512 1.487650 1.454555 1.768154 1.859736 1.529013 1.428447 1.350834 1.173072 1.300706 1.484424 1.388129 1.366908 1.366561 1.790793 1.655199 1.574978 1.722213 1.465970 1.837288 1.602752 1.850695 1.737069 1.909844 2.268933 1.633428 1.664157 1.967529 2.071578 1.608238 1.700643 1.848344 1.783814 1.968494 1.893203 2.037358 2.315731 2.335422 1.707434 1.530624 1.947078 2.173454 2.006912 1.670198 2.268633 2.069344 2.266533 2.443847 2.471165 2.741362 2.238021 2.901838 3.256383 2.299883 2.522033 1.900392 2.540752 2.701361 2.482679 2.295101 2.329390 2.225374 2.306176 2.179008 2.353261 2.520268 2.287885 2.355437 3.125164 2.765815 2.848386 2.823813 2.867594 2.948763 2.933345 3.040437 2.829401 2.838674 2.986204 2.888724 2.755342 2.695168 2.816396 2.979812 2.653635 2.493865 2.634906 2.683944 2.562215 2.700402 2.682638 2.780857 3.868978 2.994028 2.917400 4.003306 4.857925 5.360892 57.410639 57.410356 57.412354 57.409570 57.411305 57.407700 57.401797 57.400373 57.385456 57.389637 57.397702 57.397145 57.381837 57.381831 80.066930 80.067284 105.851759 105.838534 7.956786361052D+02 PT3619.300S 2018-04-10T11:00:45.000+02:00 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 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.183760 -0.172834 -0.100913 0.031664 0.493834 0.461145 0.330425 -0.493538 -0.381640 -0.382567 -0.391797 -0.391744 0.349090 -0.390756 -0.392903 -0.369115 -0.189837 -0.820306 0.324731 0.237713 0.237741 0.248493 0.248511 0.242738 0.237166 0.287624 0.243383 0.226259 0.234903 0.226291 0.00000 -9.96082 -9.94746 -9.94722 -9.94273 -9.94237 -9.93983 -9.93807 -9.92693 -9.91822 -9.91527 -9.91276 -9.91243 -9.90061 -1.11052 -0.95516 -0.87110 -0.82118 -0.78359 -0.74856 -0.72317 -0.69954 -0.68546 -0.64905 -0.63961 -0.60143 -0.56663 -0.55896 -0.53552 -0.51769 -0.49480 -0.48491 -0.46904 -0.46066 -0.44888 -0.43363 -0.42820 -0.41714 -0.41049 -0.40561 -0.39193 -0.38256 -0.38126 -0.37129 -0.35542 -0.35111 -0.34359 -0.33639 -0.32291 -0.31075 -0.30556 -0.27007 -0.26513 -0.25967 -0.25706 -0.23890 -0.23672 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13276 0.85882 0.99131 0.93045 0.87376 1.32433 1.08747 0.18370 0.44069 0.38353 1.13277 0.85881 0.99243 0.92952 1.22826 1.02060 1.03573 0.37068 0.27477 0.35322 1.15970 0.83034 0.87997 0.75786 0.97484 1.07253 0.88492 0.03123 0.21064 0.26203 1.15967 0.83046 0.89540 0.64953 0.95688 0.98537 0.96320 0.08048 0.17019 0.28823 1.17438 0.81390 0.75856 0.43456 0.91375 0.89707 0.79107 -0.14388 -0.25318 0.13610 1.17444 0.81405 0.76005 0.39351 0.90216 0.81012 0.85159 -0.11838 0.04202 -0.06804 1.17439 0.81409 0.76572 0.37171 0.83646 0.85593 0.88875 -0.03569 0.06792 0.02069 1.17436 0.81390 0.75444 0.60844 0.91883 0.93545 0.75980 0.12444 0.20602 0.19290 1.17440 0.81404 0.75137 0.55790 0.91826 0.81912 0.87287 0.10219 0.19927 0.17321 1.17440 0.81407 0.75249 0.54549 0.91949 0.82815 0.86414 0.08252 0.21242 0.16975 1.17437 0.81406 0.75255 0.52929 0.92240 0.81242 0.88095 0.05368 0.22110 0.16927 1.17441 0.81402 0.75579 0.55426 0.92939 0.81159 0.86438 0.06644 0.19381 0.19674 1.17440 0.81392 0.76785 0.36695 0.91800 0.81824 0.83477 -0.19049 -0.06546 0.18231 1.17441 0.81401 0.75632 0.56972 0.92927 0.90618 0.76442 0.09910 0.14588 0.22345 1.17442 0.81401 0.76723 0.54828 0.91511 0.89820 0.76633 0.05003 0.23035 0.21312 1.17439 0.81405 0.75744 0.56336 0.96771 0.88013 0.76168 0.16261 0.08906 0.19362 1.17440 0.81413 0.75541 0.53215 0.92066 0.91057 0.77916 -0.01800 0.11030 0.21526 1.17419 0.81433 0.72352 0.73088 0.87074 0.92932 0.93223 0.14519 0.23978 0.24503 0.50082 0.17267 0.51579 0.25306 0.51562 0.24946 0.51553 0.25008 0.51241 0.23103 0.51391 0.24815 0.51360 0.27177 0.50626 0.20435 0.51398 0.24528 0.50958 0.26215 0.50615 0.25545 0.50991 0.26331 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 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.206836 -0.196806 -0.064055 0.020571 0.477668 0.438463 0.240030 -0.488588 -0.382611 -0.362918 -0.330098 -0.360835 0.379491 -0.382763 -0.377089 -0.364045 -0.194037 -0.805217 0.326509 0.231154 0.234924 0.234393 0.256562 0.237937 0.214623 0.289388 0.240741 0.228269 0.238397 0.226777 0.00000 1.71375186e+00 1.95413244e+00 8.61497893e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3559 4.9669 2.1897 6.9598 -100.8548 -103.7892 -103.6582 -17.3763 -7.5117 3.7234 1.9126 -1.0218 -0.8908 -17.3763 -7.5117 3.7234 171.0661 15.1140 26.8266 -0.3113 65.7124 45.6654 4.3162 -3.9730 27.2442 23.8300 -8639.7774 -959.0082 -415.1129 -380.3307 -306.8264 -49.8026 -199.1533 -95.6132 -204.8565 -1689.4230 -1537.9498 -227.5788 -49.8532 -112.9791 7.9025 0 -799.5190196 3.644E-9 9.447E-6 1.421972,-0.7596866,-0.6622853,-12.9188206,-5.5847572,2.7682665 C01 [X(C14H12N2O2)] 1.7137519 1.9541324 0.8614979 @ 0.000011310 -0.000008582 -0.000005420 -0.000022503 0.000024382 0.000007886 -0.000015905 0.000007124 -0.000015325 0.000016137 -0.000004008 0.000012063 -0.000012113 0.000010420 0.000021867 -0.000014660 0.000011471 0.000010508 0.000029903 -0.000008360 -0.000017733 0.000004252 -0.000010846 -0.000011785 0.000010678 -0.000009739 0.000003105 -0.000001372 0.000016288 -0.000004801 0.000005145 0.000001270 0.000001940 -0.000011576 -0.000002784 0.000020940 -0.000007353 -0.000004174 -0.000007365 0.000005967 -0.000002516 -0.000003300 -0.000006750 -0.000008051 0.000000167 -0.000004228 -0.000001105 0.000003434 0.000004766 0.000003342 -0.000005651 0.000009121 -0.000007148 0.000006054 -0.000001222 0.000001520 0.000002374 -0.000003116 -0.000004807 -0.000001515 -0.000001759 -0.000000823 0.000002522 0.000002681 -0.000006753 -0.000000374 0.000005434 -0.000003551 0.000005015 -0.000001615 -0.000002538 -0.000006694 -0.000001639 0.000010929 -0.000006642 0.000007190 -0.000001650 -0.000003048 0.000004083 0.000003081 -0.000003635 0.000000665 -0.000001414 0.000013979 -0.000008262 -0.000012776 -0.000011137 -0.000003259 0.000011796 -0.000007429 228.16199999999986 AuxInfo=1/0/N:18,17,14,16,9,10,11,12,8,15,6,5,7,13,3,4,1,2/E:(5,6)(7,8)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1/rA:30O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1s2;;;s3;s5;s6;s6;s7s9;s7s10;s4s8;s5;s3s5;s13;s14s16;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000292080 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:18,17,14,16,9,10,11,12,8,15,6,5,7,13,3,4,1,2/E:(5,6)(7,8)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1/rA:30O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1s2;;;s3;s5;s6;s6;s7s9;s7s10;s4s8;s5;s3s5;s13;s14s16;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22220.inp" -scrdir="/scratch/" chk=000292080-Freq.chk nprocshared=4 mem=3GB #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 000292080 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 16 16 14 14 12 12 12 12 12 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 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 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 2 2 0 0 0 0 0 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 (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| 0.000076 0.000022 0.170363 0.031529 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.864729e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1119.2382341950 204 480 204 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:18,17,14,16,9,10,11,12,8,15,6,5,7,13,3,4,1,2/E:(5,6)(7,8)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1/rA:30O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1s2;;;s3;s5;s6;s6;s7s9;s7s10;s4s8;s5;s3s5;s13;s14s16;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279475 0.000000 6.468615 5.022977 0.000000 1.291704 1.289256 5.227152 0.000000 4.813949 4.196626 2.429101 3.791793 0.000000 10.665637 8.934387 4.284211 9.390012 6.579766 0.000000 7.861163 6.291722 1.420147 6.604127 3.754238 2.866356 0.000000 3.646815 2.776853 2.887930 2.491830 1.420351 7.162751 4.305659 0.000000 10.207696 8.684328 3.785769 8.969714 5.827566 1.420751 2.456967 6.611516 0.000000 9.826481 7.964741 3.724209 8.539101 6.129449 1.420493 2.457239 6.479684 2.434799 0.000000 8.873682 7.466130 2.517776 7.657410 4.430399 2.467240 1.425512 5.258815 1.408336 2.821108 0.000000 8.427137 6.605251 2.421088 7.142045 4.823301 2.463662 1.421267 5.089282 2.815523 1.407769 2.448048 0.000000 2.383473 2.385865 4.289815 1.489417 2.431004 8.566932 5.708435 1.404379 7.990782 7.868335 6.621704 6.471067 0.000000 5.009988 5.021026 3.706410 4.279054 1.422112 7.606831 4.899962 2.451409 6.699286 7.310445 5.313734 6.072491 2.789651 0.000000 6.141099 5.137438 1.309072 5.011091 1.475408 5.147351 2.391884 2.519313 4.369356 4.811592 2.982575 3.603673 3.792163 2.508385 0.000000 2.767635 3.654129 5.144195 2.495869 2.853261 9.395175 6.538671 2.474539 8.665786 8.834298 7.263025 7.464619 1.415293 2.447105 4.328505 0.000000 4.176120 4.808185 4.892909 3.781067 2.465811 8.952743 6.182330 2.840031 8.078984 8.573174 6.682773 7.277560 2.423255 1.412427 3.810120 1.409294 0.000000 12.164474 10.385748 5.801527 10.884439 8.085918 1.517690 4.383872 8.678670 2.558351 2.557909 3.858439 3.855864 10.082963 9.076600 6.642192 10.908899 10.438010 0.000000 3.999018 2.463964 2.577632 2.717899 2.181171 6.672582 3.908438 1.093137 6.303606 5.845895 5.042517 4.449492 2.183208 3.443608 2.740577 3.465669 3.933166 8.167006 0.000000 11.013187 9.589304 4.680045 9.803365 6.512073 2.177511 3.447217 7.408611 1.096905 3.430033 2.168779 3.912080 8.754312 7.232355 5.075896 9.321753 8.623122 2.759758 7.191456 0.000000 10.375379 8.402322 4.589062 9.090964 6.985329 2.178971 3.445983 7.195884 3.431118 1.096522 3.917584 2.168506 8.552120 8.215826 5.741277 9.596417 9.431378 2.762044 6.464655 4.339632 0.000000 8.732353 7.556662 2.788527 7.582476 4.135803 3.453451 2.191893 5.147797 2.170259 3.916768 1.096502 3.446011 6.424244 4.790873 2.788511 6.886886 6.163848 4.727888 5.137370 2.488201 5.013089 0.000000 7.876563 5.938914 2.596383 6.598056 4.815896 3.461021 2.164189 4.799451 3.909782 2.186686 3.431569 1.094599 6.110146 6.149966 3.841616 7.222412 7.223714 4.743021 4.015757 5.006112 2.515946 4.340477 0.000000 6.083072 6.094565 4.018768 5.375959 2.179841 7.482593 4.987928 3.443064 6.454299 7.371801 5.132277 6.256614 3.886555 1.096906 2.713656 3.438586 2.176897 8.889794 4.347510 6.854052 8.337162 4.471834 6.499961 0.000000 7.009490 6.188859 2.128962 5.952938 2.196879 5.075515 2.689481 3.483939 4.096698 5.016583 2.769227 4.015863 4.627443 2.674443 1.110687 4.900850 4.084640 6.493418 3.834015 4.622586 6.021435 2.306681 4.476207 2.407922 0.000000 2.416999 3.969171 6.209700 2.688348 3.945615 10.473629 7.612581 3.451080 9.753876 9.882879 8.350755 8.502018 2.173631 3.451316 5.420983 1.092852 2.196370 11.988926 4.350745 10.405790 10.617473 7.962815 8.205600 4.360051 5.979604 0.000000 4.835807 5.778609 5.850492 4.663623 3.455072 9.772461 7.075829 3.934529 8.821030 9.481075 7.447086 8.225148 3.419915 2.177058 4.684201 2.170893 1.094510 11.230797 5.027665 9.278122 10.369319 6.831442 8.227214 2.505374 4.764623 2.534931 0.000000 12.461166 10.555132 6.282492 11.170689 8.657883 2.180340 4.903957 9.099493 3.428657 2.724574 4.614070 4.110377 10.496348 9.748063 7.261769 11.425920 11.070876 1.104164 8.474719 3.746968 2.520341 5.554466 4.826930 9.658677 7.251165 12.488189 11.920928 0.000000 12.667917 10.944664 6.274052 11.397919 8.481811 2.175550 4.879285 9.148155 3.095095 3.086122 4.355684 4.352059 10.545787 9.401212 7.027166 11.314328 10.778020 1.107800 8.690056 3.211897 3.194714 5.192137 5.199572 9.144848 6.784200 12.398400 11.527876 1.780149 0.000000 12.686958 10.967608 6.310784 11.418649 8.503977 2.181308 4.905072 9.170692 2.722045 3.432483 4.112522 4.612046 10.565929 9.419631 7.053634 11.331761 10.794446 1.104158 8.715004 2.508192 3.757348 4.802111 5.570020 9.162327 6.812179 12.414632 11.542229 1.787668 1.780482 0.000000 C14H12N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:18,17,14,16,9,10,11,12,8,15,6,5,7,13,3,4,1,2/E:(5,6)(7,8)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1/rA:30O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1s2;;;s3;s5;s6;s6;s7s9;s7s10;s4s8;s5;s3s5;s13;s14s16;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1188937 0.1479675 0.1321152 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= 8778 NPrTT= 45564 LenC2= 7304 LenP2D= 23850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.03D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 194 194 194 194 194 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -799.125419311793 -799.194127379996 -0.068708068204 -788.561374021771 10.632753358225 -799.065140998051 -10.503766976280 -797.789137832015 1.276003166037 -799.494013922872 -1.704876090858 -799.489811943888 0.004201978984 -799.454606561714 0.035205382174 -799.517344928833 -0.062738367119 -799.518842422914 -0.001497494081 -799.518997088500 -0.000154665586 -799.519008495971 -0.000011407471 -799.519011499912 -0.000003003941 -799.519016478674 -0.000004978763 -799.519014887634 0.000001591040 -799.519016745719 -0.000001858084 -799.519016120692 0.000000625026 -799.519017172607 -0.000001051915 -799.519017224870 -0.000000052263 -799.519017227958 -0.000000003088 -799.519017228127 -0.000000000169 -799.519017228127 0.000000000000 -799.519017228154 -0.000000000027 -799.519017228 23 7.956786666347e+02 -4.101142048144e+03 1.386706130086e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941021. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.55D-15 1.08D-09 XBig12= 1.23D+03 2.39D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.55D-15 1.08D-09 XBig12= 8.80D+02 1.21D+01. 90 vectors produced by pass 2 Test12= 9.55D-15 1.08D-09 XBig12= 1.69D+00 1.17D-01. 90 vectors produced by pass 3 Test12= 9.55D-15 1.08D-09 XBig12= 1.09D-03 3.96D-03. 72 vectors produced by pass 4 Test12= 9.55D-15 1.08D-09 XBig12= 2.20D-07 6.07D-05. 15 vectors produced by pass 5 Test12= 9.55D-15 1.08D-09 XBig12= 1.54D-11 6.45D-07. 2 vectors produced by pass 6 Test12= 9.55D-15 1.08D-09 XBig12= 6.32D-15 9.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 449 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.663 -22.278 181.958 2.516 6.717 77.834 699.481 -86.963 419.737 9.511 17.941 125.063 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1537.200S 2018-04-10T11:07:17.000+02:00 -18.80129 -18.80102 -14.21151 -14.01615 -9.97964 -9.96081 -9.94746 -9.94721 -9.94273 -9.94236 -9.93983 -9.93806 -9.92693 -9.91823 -9.91528 -9.91277 -9.91244 -9.90062 -1.11052 -0.95516 -0.87110 -0.82118 -0.78359 -0.74856 -0.72317 -0.69954 -0.68546 -0.64904 -0.63961 -0.60143 -0.56663 -0.55896 -0.53552 -0.51769 -0.49480 -0.48491 -0.46904 -0.46066 -0.44888 -0.43363 -0.42820 -0.41714 -0.41049 -0.40561 -0.39193 -0.38256 -0.38126 -0.37128 -0.35542 -0.35111 -0.34359 -0.33639 -0.32291 -0.31075 -0.30556 -0.27007 -0.26513 -0.25967 -0.25706 -0.23889 -0.23672 -0.22857 -0.20292 -0.13894 -0.11085 -0.05639 -0.04761 -0.03790 -0.00444 0.05437 0.08000 0.08298 0.08744 0.09327 0.09786 0.10393 0.11496 0.12726 0.13350 0.14318 0.14489 0.14938 0.15128 0.15705 0.16558 0.17064 0.18328 0.18581 0.19377 0.19823 0.21506 0.22295 0.22624 0.23999 0.24250 0.25168 0.25633 0.27066 0.27897 0.29042 0.29711 0.30770 0.30908 0.31250 0.31691 0.32302 0.32876 0.33975 0.34462 0.34592 0.34796 0.35873 0.36430 0.36654 0.37280 0.37906 0.38283 0.38742 0.39435 0.39744 0.40203 0.41809 0.41930 0.42310 0.42500 0.44356 0.45585 0.46558 0.47564 0.48655 0.49407 0.50163 0.52678 0.53725 0.53962 0.54669 0.57792 0.58668 0.59537 0.60491 0.61958 0.62406 0.63382 0.64356 0.65536 0.67004 0.67520 0.68510 0.71398 0.71446 0.73358 0.74670 0.77745 0.80427 0.82437 0.87152 0.88316 0.88946 0.92194 0.92728 0.94226 0.96070 0.96217 0.98169 0.98983 0.99797 1.03354 1.04340 1.07200 1.07716 1.08551 1.09622 1.13243 1.16031 1.18177 1.23113 1.26062 1.26272 1.31214 1.32873 1.37001 1.43526 1.45191 1.50911 1.54558 1.74370 22.25216 22.32218 22.50939 22.52490 22.53296 22.56424 22.59002 22.60335 22.64249 22.65554 22.67319 22.69166 22.74823 22.77008 31.34120 31.54736 41.44774 41.55313 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 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.206829 -0.196821 -0.064096 0.020570 0.477744 0.438385 0.239980 -0.488536 -0.382616 -0.362875 -0.330026 -0.360776 0.379494 -0.382789 -0.377045 -0.364099 -0.194049 -0.805243 0.326470 0.231144 0.234924 0.234361 0.256545 0.237944 0.214589 0.289424 0.240743 0.228288 0.238405 0.226791 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 O O N N C C C C C C C C C C C C C C -0.206829 -0.196821 -0.064096 0.020570 0.477744 0.438385 0.239980 -0.162065 -0.151472 -0.127951 -0.095665 -0.104231 0.379494 -0.144846 -0.162456 -0.074675 0.046694 -0.111759 0.00000 1.73869843e+00 2.10404447e+00 -2.18902132e-01 3.69662941e+02 -2.22783590e+01 1.81958016e+02 2.51648625e+00 6.71672649e+00 7.78342741e+01 -6.8387 -4.7560 -3.2485 -0.0008 0.0003 0.0007 26.1332 38.6005 39.2735 1 2 3 4 5 6 7 8 9 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