Gaussian 09 GINC-KIMIK2024 CBGUSER 000185901 EM64L-G09RevD.01 10-Oct-2017 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 189.06426099999993 0 1 AuxInfo=1/0/N:12,13,11,9,10,7,8,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.4/rA:25P4OOO1NC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s7;s8;s9s10;s2;s3;s5;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6128.inp" -scrdir="/scratch/" chk=000185901.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 000185901 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 31 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 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 (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 1 1 1 1 2 3 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 2 3 4 5 12 13 6 14 7 8 9 15 10 16 11 17 11 18 19 20 21 22 23 24 25 1.6416 1.6616 1.4695 1.7394 1.445 1.4465 1.4207 1.0324 1.413 1.41 1.3949 1.0853 1.3941 1.0944 1.3975 1.0898 1.3996 1.0908 1.086 1.1014 1.0966 1.0977 1.0994 1.0974 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 5 5 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 2 2 2 20 20 21 3 3 3 23 23 24 1 1 1 1 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 5 4 5 5 12 13 6 14 14 7 8 8 9 15 15 10 16 16 11 17 17 11 18 18 10 19 19 20 21 22 21 22 22 23 24 25 24 25 25 100.6958 112.7488 106.5872 118.1306 98.0542 118.2514 116.8245 114.3785 124.3817 119.912 115.6981 117.6975 122.2925 120.01 119.5585 120.6245 119.817 119.2499 121.7443 118.9929 120.6527 119.4765 119.8707 121.0261 119.2221 119.7515 119.4988 120.3118 120.189 102.2444 110.3548 111.8791 109.7546 109.8201 112.3213 102.9964 109.1394 112.645 110.4045 110.1478 111.2175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 14 14 5 5 8 8 5 5 7 7 6 6 15 15 6 6 16 16 7 7 17 17 8 8 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 3 3 3 5 5 5 5 5 5 12 12 12 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 13 13 13 6 14 6 14 6 14 20 21 22 23 24 25 7 8 7 8 9 15 9 15 10 16 10 16 11 17 11 17 11 18 11 18 10 19 10 19 9 19 9 19 46.5567 173.3902 -55.2751 140.7527 17.5761 -110.5757 -91.8522 87.0621 164.395 -16.6907 36.3258 -144.7599 -169.5383 73.7559 -52.084 -159.0485 83.6387 -40.408 171.1916 -8.8835 -7.7641 172.1608 -179.5332 0.4545 0.5401 -179.4722 179.3691 -1.9515 -0.7076 177.9718 0.023 179.9625 -179.9647 -0.0253 0.319 -179.9068 -178.397 1.3772 -0.4118 179.7884 179.649 -0.1508 0.2391 -179.9609 -179.5339 0.2662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 150 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5241 LenP2D= 17301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 8.44D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00210 0.00341 0.00653 0.01365 0.01520 0.01689 0.01965 0.02005 0.02041 0.02084 0.02106 0.02115 0.02138 0.02140 0.02340 0.09049 0.10066 0.10136 0.10687 0.10718 0.11592 0.13352 0.15139 0.15630 0.15968 0.15989 0.15999 0.16001 0.16006 0.16026 0.16115 0.16268 0.16333 0.16909 0.17576 0.19269 0.21998 0.22051 0.22716 0.23084 0.23713 0.25494 0.26757 0.31682 0.33541 0.33702 0.33771 0.33961 0.34038 0.34057 0.34313 0.34728 0.34851 0.35276 0.35400 0.35528 0.39147 0.39797 0.41029 0.41656 0.42092 0.42514 0.43813 0.44992 0.45482 0.46056 0.47195 0.70581 RFO step: Lambda=-2.06507239D-08. 1 2 0.00081181 0.00000063 0.00000049 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 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 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 3.27420 3.28487 2.99382 3.27908 2.79919 2.79919 2.68373 1.93222 2.68459 2.68448 2.66558 2.07333 2.66558 2.07073 2.67210 2.07092 2.67244 2.07055 2.06879 2.07906 2.08786 2.08783 2.07880 2.08686 2.08698 1.87446 1.91175 1.85710 2.02918 1.64086 2.12266 2.08259 2.05404 2.21086 2.00414 2.06185 2.07406 2.12181 2.08731 2.09513 2.09261 2.09545 2.08878 2.10367 2.09066 2.10472 2.08219 2.09628 2.11107 2.07775 2.09435 2.07937 2.10168 2.10213 1.82314 1.93794 1.93275 1.92182 1.92494 1.92132 1.83116 1.93343 1.92794 1.92987 1.92286 1.91724 0.93795 -3.12690 -0.80238 1.65610 -0.49154 -2.73197 -1.14817 2.11739 -3.05859 0.20697 1.05442 -1.96321 3.10545 1.03443 -1.10564 2.85872 0.77579 -1.35267 -3.09950 0.04634 -0.08550 3.06033 -3.13558 0.00905 0.00186 -3.13670 3.13485 -0.02011 -0.00247 3.12575 0.00082 -3.13867 3.13938 -0.00011 0.00042 3.13667 -3.12790 0.00835 -0.00285 -3.13929 3.13662 0.00018 0.00223 3.13867 -3.13397 0.00247 0.00005 0.00003 -0.00009 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 -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 0.00000 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 -0.00001 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 0.00018 0.00020 -0.00015 -0.00002 0.00015 0.00012 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00016 0.00003 -0.00014 -0.00009 0.00000 0.00005 -0.00018 -0.00013 0.00004 0.00003 -0.00006 -0.00003 0.00004 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00005 -0.00007 0.00004 0.00005 0.00004 -0.00003 -0.00001 -0.00007 0.00004 0.00002 0.00005 -0.00101 -0.00099 -0.00101 0.00049 0.00038 0.00037 0.00016 0.00005 0.00002 -0.00009 0.00011 0.00000 -0.00046 -0.00048 -0.00045 -0.00116 -0.00118 -0.00118 0.00027 0.00031 0.00038 0.00043 0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00010 0.00005 0.00014 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00012 -0.00010 0.00004 0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00004 -0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00006 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00003 0.00004 0.00010 -0.00001 -0.00004 -0.00006 0.00003 0.00007 -0.00006 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00003 -0.00004 0.00000 -0.00003 0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00001 -0.00029 -0.00023 -0.00027 0.00053 0.00055 0.00055 0.00006 -0.00001 0.00012 0.00005 0.00002 -0.00005 -0.00024 -0.00021 -0.00021 0.00035 0.00038 0.00036 0.00006 -0.00003 0.00013 0.00005 -0.00006 -0.00009 0.00002 -0.00001 0.00009 0.00009 0.00001 0.00001 -0.00007 -0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00008 0.00006 0.00003 0.00001 -0.00005 -0.00003 -0.00004 -0.00001 0.00021 0.00020 -0.00015 -0.00004 0.00009 0.00013 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00010 0.00000 -0.00010 0.00001 -0.00001 0.00001 -0.00024 -0.00010 0.00011 -0.00003 -0.00006 -0.00004 0.00004 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 0.00005 0.00001 -0.00002 -0.00001 -0.00004 0.00002 0.00001 0.00004 -0.00130 -0.00122 -0.00128 0.00102 0.00093 0.00092 0.00022 0.00004 0.00014 -0.00004 0.00014 -0.00005 -0.00070 -0.00069 -0.00067 -0.00080 -0.00081 -0.00082 0.00033 0.00029 0.00052 0.00048 -0.00005 -0.00007 -0.00001 -0.00004 0.00010 0.00019 0.00006 0.00015 -0.00008 -0.00002 -0.00005 0.00000 -0.00002 -0.00002 -0.00011 -0.00010 0.00012 0.00009 0.00006 0.00003 -0.00007 -0.00004 -0.00007 -0.00004 3.27441 3.28506 2.99367 3.27905 2.79928 2.79932 2.68374 1.93222 2.68460 2.68446 2.66557 2.07334 2.66559 2.07072 2.67211 2.07092 2.67243 2.07056 2.06879 2.07906 2.08787 2.08782 2.07880 2.08686 2.08696 1.87456 1.91175 1.85700 2.02919 1.64085 2.12268 2.08235 2.05394 2.21097 2.00411 2.06178 2.07402 2.12185 2.08730 2.09514 2.09260 2.09544 2.08876 2.10367 2.09067 2.10471 2.08218 2.09629 2.11109 2.07774 2.09435 2.07936 2.10169 2.10213 1.82312 1.93792 1.93271 1.92182 1.92499 1.92134 1.83114 1.93342 1.92790 1.92989 1.92287 1.91727 0.93665 -3.12813 -0.80367 1.65711 -0.49060 -2.73105 -1.14794 2.11743 -3.05845 0.20693 1.05456 -1.96325 3.10475 1.03374 -1.10630 2.85791 0.77498 -1.35349 -3.09917 0.04662 -0.08499 3.06081 -3.13562 0.00897 0.00185 -3.13674 3.13495 -0.01992 -0.00241 3.12590 0.00074 -3.13869 3.13932 -0.00011 0.00040 3.13666 -3.12801 0.00825 -0.00273 -3.13920 3.13668 0.00021 0.00217 3.13863 -3.13404 0.00242 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000011 0.003854 0.000812 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.065831e-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 1 1 1 1 2 3 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 2 3 4 5 12 13 6 14 7 8 9 15 10 16 11 17 11 18 19 20 21 22 23 24 25 1.7326 1.7383 1.5843 1.7352 1.4813 1.4813 1.4202 1.0225 1.4206 1.4206 1.4106 1.0972 1.4106 1.0958 1.414 1.0959 1.4142 1.0957 1.0948 1.1002 1.1048 1.1048 1.1001 1.1043 1.1044 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 6 5 5 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 2 2 2 20 20 21 3 3 3 23 23 24 1 1 1 1 1 1 2 3 5 5 5 6 6 6 7 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0.0|-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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 14 14 5 5 8 8 5 5 7 7 6 6 15 15 6 6 16 16 7 7 17 17 8 8 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 2 2 2 3 3 3 5 5 5 5 5 5 12 12 12 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 12 12 12 13 13 13 6 14 6 14 6 14 20 21 22 23 24 25 7 8 7 8 9 15 9 15 10 16 10 16 11 17 11 17 11 18 11 18 10 19 10 19 9 19 9 53.7408 -179.1584 -45.9731 94.8873 -28.1629 -156.5302 -65.7851 121.3174 -175.2441 11.8584 60.4139 -112.4836 177.9292 59.2687 -63.3482 163.7926 44.4494 -77.5022 -177.5881 2.6549 -4.899 175.3441 -179.6553 0.5183 0.1066 -179.7198 179.6136 -1.1523 -0.1415 179.0925 0.0469 -179.8324 179.8729 -0.0063 0.0242 179.7182 -179.2156 0.4783 -0.1633 -179.868 179.715 0.0103 0.1278 179.8324 -179.5632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 189.06426099999993 AuxInfo=1/0/N:12,13,11,9,10,7,8,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.4/rA:25P4OOO1NC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s7;s8;s9s10;s2;s3;s5;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.641610 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H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74217 1.22742 0.95265 1.02818 1.01959 0.14495 1.83016 1.83020 1.83520 0.16531 0.16538 0.16405 0.57378 0.57040 0.61550 0.30344 0.28256 0.09505 1.13231 0.85943 0.93171 0.94590 1.30327 1.14011 1.01271 0.49984 0.40249 0.24433 1.13229 0.85949 0.92669 0.94677 1.16729 1.15036 1.14036 0.40616 0.37928 0.43865 1.13252 0.85914 0.95578 1.00263 1.19222 1.19453 1.01960 0.47223 0.46549 0.31145 1.15912 0.83120 0.79190 0.88115 0.94705 1.10957 1.06322 0.23530 0.45042 0.41553 1.17442 0.81410 0.76949 0.27571 0.81541 0.84120 0.90768 -0.11825 0.09061 -0.11475 1.17431 0.81414 0.74824 0.51860 0.91843 0.84083 0.88709 0.10772 0.23906 0.18331 1.17430 0.81412 0.74911 0.53795 0.94603 0.82362 0.88009 0.09210 0.20631 0.13365 1.17440 0.81414 0.75793 0.49928 0.92795 0.80561 0.88521 0.04198 0.18654 0.10451 1.17440 0.81410 0.75688 0.52015 0.92259 0.80211 0.89170 -0.02760 0.21274 0.15827 1.17436 0.81419 0.75278 0.50941 0.93994 0.81582 0.87585 0.14835 0.17693 0.05710 1.17432 0.81434 0.74903 0.67503 0.97392 0.99281 0.68470 0.18221 0.22394 0.04667 1.17433 0.81438 0.74905 0.67131 0.92041 0.86028 0.86451 0.17881 0.12997 0.13953 0.48190 0.17132 0.52087 0.25548 0.50842 0.20241 0.51928 0.25399 0.51838 0.25211 0.51999 0.24787 0.51198 0.24298 0.51507 0.25315 0.51178 0.23435 0.51333 0.24858 0.51597 0.25279 0.50969 0.23101 0.7524 -2.4592 -3.5209 4.3601 -75.2316 -84.1498 -81.0601 -5.8556 -3.9941 -0.3686 4.9156 -4.0026 -0.9129 -5.8556 -3.9941 -0.3686 -33.0440 -5.3860 -2.6638 1.0282 -15.9185 6.8278 -13.7969 4.1114 0.5200 -24.6332 -2701.1514 -512.4931 -610.2170 -71.5533 74.4565 -31.3829 12.4276 19.9741 22.8736 -570.0241 -570.3266 -166.2462 3.7117 14.5761 6.6201 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.06426099999993 AuxInfo=1/0/N:12,13,11,9,10,7,8,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.4/rA:25P4OOO1NC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s7;s8;s9s10;s2;s3;s5;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.732631 0.000000 1.738277 2.797279 0.000000 1.584263 2.710650 2.822887 0.000000 1.735216 2.776889 2.540654 2.898860 0.000000 2.823374 3.456671 3.944430 3.640803 1.420171 0.000000 4.100819 4.753133 4.908553 4.956961 2.445630 1.420624 0.000000 3.205964 3.431216 4.720006 3.614444 2.479389 1.420563 2.455490 0.000000 5.274930 5.736902 6.257665 5.962393 3.739353 2.452404 1.410564 2.828381 0.000000 4.616165 4.705617 6.110041 4.909327 3.758398 2.447847 2.820564 1.410563 2.438605 0.000000 5.495788 5.728272 6.777698 5.954503 4.261268 2.841419 2.453416 2.457998 1.414015 1.414193 0.000000 2.776687 1.481269 3.279158 4.084152 3.184639 3.782656 4.802122 3.986160 5.765984 5.108667 5.906163 0.000000 2.758370 3.673479 1.481269 3.199215 3.921009 5.297341 6.309593 5.934624 7.647026 7.341333 8.106210 4.318042 0.000000 2.355098 3.502885 2.438312 3.551006 1.022489 2.105199 2.611655 3.384515 4.016219 4.550833 4.815050 3.685257 3.826671 0.000000 4.402685 5.205057 4.823174 5.390931 2.668577 2.185350 1.097160 3.450234 2.178045 3.917719 3.446172 5.119704 6.217183 2.392811 0.000000 2.801329 2.824285 4.489366 2.945005 2.733838 2.190960 3.453175 1.095782 3.924046 2.173955 3.446242 3.688085 5.534631 3.744982 4.362502 0.000000 6.235064 6.736247 7.065597 6.965260 4.612590 3.441174 2.168795 3.924236 1.095885 3.435333 2.180606 6.652076 8.467243 4.709930 2.496466 5.019900 0.000000 5.222760 5.119100 6.832866 5.302783 4.641095 3.435993 3.916221 2.165872 3.434381 1.095690 2.179424 5.615829 7.971843 5.509624 5.013371 2.486905 4.345719 0.000000 6.563100 6.720242 7.870855 6.950196 5.356001 3.936172 3.445816 3.449268 2.182982 2.183421 1.094756 6.865005 9.193512 5.892499 4.350571 4.348033 2.518010 2.516702 0.000000 3.662914 2.053862 4.268575 4.761284 4.177392 4.584229 5.602059 4.518736 6.403579 5.485390 6.361790 1.100193 5.146783 4.752640 6.018732 4.109482 7.299039 5.818189 7.231118 0.000000 3.030927 2.142368 3.624925 4.431695 2.799923 3.120883 3.936531 3.461798 4.835980 4.457827 5.066644 1.104845 4.894463 3.267207 4.257053 3.463319 5.664716 5.084167 6.010795 1.807500 0.000000 3.058319 2.138653 2.930930 4.453671 3.531727 4.406755 5.322883 4.858112 6.422508 6.043376 6.743798 1.104833 3.843520 3.761285 5.429928 4.608044 7.235140 6.629863 7.735644 1.809459 1.810989 0.000000 3.641076 4.596816 2.059912 4.183015 4.489525 5.903416 6.743476 6.715330 8.129226 8.104684 8.740323 5.021383 1.100055 4.150096 6.475629 6.435122 8.854626 8.815766 9.833918 5.893793 5.510568 4.380032 0.000000 2.890061 4.040672 2.138745 2.760867 4.146808 5.428342 6.492106 5.942693 7.774411 7.323654 8.147376 4.969594 1.104319 4.155803 6.480206 5.474262 8.624454 7.891073 9.214105 5.770298 5.519425 4.683144 1.812024 0.000000 3.147449 3.545437 2.134856 3.569882 4.525083 5.849909 6.955151 6.331239 8.253796 7.737524 8.606586 4.130591 1.104381 4.567533 6.944885 5.801987 9.121488 8.277396 9.681607 4.776998 4.912443 3.592172 1.807662 1.807596 0.000000 1.4313470 0.3815510 0.3698158 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5225 LenP2D= 17173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.00D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -932.414663629750 -932.300642829079 0.114020800671 -932.651342093381 -0.350699264302 -932.785680446283 -0.134338352902 -932.842303225208 -0.056622778926 -932.845940918809 -0.003637693601 -932.846456274373 -0.000515355564 -932.846592238338 -0.000135963965 -932.846597686645 -0.000005448306 -932.846633888330 -0.000036201685 -932.846632792090 0.000001096240 -932.846634484874 -0.000001692784 -932.846634482236 0.000000002638 -932.846634517949 -0.000000035713 -932.846634519192 -0.000000001243 -932.846634519253 -0.000000000061 -932.846634519299 -0.000000000046 -932.846634519 17 9.299765832517e+02 -4.082313413663e+03 1.275298923474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.96006145e-01 -9.67526830e-01 -1.38522104e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 15 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.028030092 -0.025853851 -0.097680640 0.004978870 0.028877624 -0.002608726 0.015387768 -0.008725771 -0.012597782 -0.005855124 0.017350072 0.126149959 -0.004769800 -0.006164979 -0.001186573 0.006202477 -0.003168650 -0.006788320 0.003137338 0.000890170 0.001727812 0.008825877 0.003794372 0.005849044 -0.007913683 -0.004738732 -0.006658058 -0.005620740 0.004702310 0.006876810 -0.009420521 0.002482630 0.003633329 0.007160246 0.020528344 -0.014341375 0.019102748 -0.015276400 -0.002794389 0.003757246 0.005947022 0.008517106 0.003249282 -0.003728695 -0.006663224 0.001413116 -0.001061566 -0.001704587 -0.002947343 -0.001655590 -0.002714038 -0.000572177 0.001679200 0.002918238 -0.006065730 0.000737632 0.001196766 -0.000066064 -0.001770201 -0.006475837 -0.003591799 -0.002724823 -0.004394705 0.001187242 -0.003386566 -0.001219013 0.002200699 -0.004696814 0.004511597 -0.000747751 -0.004887276 0.004333814 -0.001002084 0.000850538 0.002112791 0.126149959 0.020318667 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -932.875733159281 -932.875747249878 -0.000014090597 -932.875746032530 0.000001217348 -932.875747406078 -0.000001373548 -932.875747407321 -0.000000001243 -932.875747413158 -0.000000005838 -932.875747413348 -0.000000000189 -932.875747413386 -0.000000000038 -932.875747413360 0.000000000026 -932.875747413 9 9.289167287804e+02 -4.040743823347e+03 1.255280488148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.515291 -18.801912 -18.795823 -18.748274 -14.036979 -9.962384 -9.957374 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5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74224 1.22733 0.95387 1.02724 1.03732 0.21946 1.82897 1.82790 1.83224 0.16586 0.16617 0.16402 0.54865 0.53245 0.59688 0.33121 0.30156 0.10778 1.13247 0.85932 0.94239 0.95338 1.30196 1.05829 1.02936 0.52784 0.38085 0.29731 1.13243 0.85940 0.93670 0.95288 1.02683 1.20470 1.16810 0.31215 0.47559 0.47973 1.13274 0.85900 0.96937 1.00795 1.18446 1.19875 0.92583 0.48646 0.48419 0.33123 1.15911 0.83120 0.79305 0.88537 0.94795 1.06173 1.11197 0.25664 0.39143 0.46017 1.17443 0.81414 0.76944 0.28022 0.81291 0.87834 0.86514 -0.12675 -0.03652 0.01472 1.17434 0.81416 0.74742 0.53519 0.90595 0.87462 0.84819 0.09928 0.20717 0.20940 1.17433 0.81415 0.74955 0.53813 0.93279 0.85671 0.84403 0.11068 0.14407 0.19684 1.17443 0.81417 0.75785 0.51335 0.91684 0.85554 0.82767 0.05212 0.10814 0.17228 1.17443 0.81413 0.75686 0.52821 0.90714 0.86395 0.82811 -0.02441 0.18196 0.18437 1.17439 0.81421 0.75242 0.52562 0.92923 0.85427 0.82843 0.14325 0.10092 0.13930 1.17438 0.81434 0.74975 0.67809 0.97543 0.96080 0.68838 0.19199 0.20292 0.05408 1.17438 0.81439 0.74988 0.67445 0.72974 0.95704 0.93577 0.07527 0.19345 0.17654 0.48260 0.15577 0.51509 0.26293 0.51285 0.21600 0.51597 0.25862 0.51557 0.25646 0.51557 0.25467 0.51101 0.24499 0.51083 0.24598 0.51169 0.25452 0.51184 0.24992 0.50844 0.23646 0.51252 0.25497 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 P O O O N C C C C C C C C H H H H H H H H H H H H 1.388827 -0.483185 -0.548496 -0.579980 -0.898629 0.553935 -0.415730 -0.361266 -0.192375 -0.214739 -0.262039 -0.490153 -0.480895 0.361632 0.221980 0.271153 0.225409 0.227963 0.229757 0.243998 0.243190 0.233795 0.238238 0.255100 0.232509 0.00000 2.50549668e-01 -3.75769929e-01 -1.66786667e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6368 -0.9551 -4.2393 4.3920 -70.2379 -79.0045 -90.3272 -4.8563 -4.5266 1.8348 9.6187 0.8520 -10.4707 -4.8563 -4.5266 1.8348 -0.1799 33.8736 -18.6553 -1.3234 -4.7716 -8.0786 -17.9704 18.2161 -6.4018 -21.9111 -2665.8024 -612.7157 -545.0076 21.2490 -50.6818 129.9042 11.8576 -128.6023 15.8320 -572.4155 -621.5815 -169.7249 13.4346 -38.9417 66.6185 0 -932.8757474 3.952E-9 1.97E-5 7.1512394,0.6334748,-7.7847142,-3.6105313,-3.3653911,1.3641413 C01 [X(C8H12N1O3P1)] 0.2505497 -0.3757699 -1.6678667 @ -0.000008864 -0.000056689 0.000103822 -0.000004893 0.000061074 0.000005054 -0.000009299 -0.000014234 -0.000026983 -0.000008813 0.000003025 -0.000082623 -0.000004050 0.000004969 0.000017848 0.000010290 0.000007448 -0.000002411 -0.000012586 0.000001438 -0.000000811 0.000005365 -0.000001400 -0.000001331 0.000005178 0.000002347 -0.000014520 -0.000009723 0.000001136 -0.000011061 0.000001195 0.000011788 0.000002505 0.000018743 -0.000009581 0.000001683 0.000017270 -0.000011412 0.000019467 -0.000001885 0.000004276 -0.000004478 0.000001113 0.000003588 -0.000006618 0.000001211 0.000001734 -0.000003534 0.000000526 0.000008306 -0.000008694 0.000002295 0.000004653 -0.000002029 0.000000400 0.000006781 -0.000004732 0.000004591 -0.000001693 0.000004588 0.000001746 -0.000001154 -0.000000322 0.000003583 -0.000002016 0.000003935 -0.000004232 -0.000006341 0.000003817 -0.000006494 -0.000008486 0.000002713 -0.000002663 -0.000009556 0.000004715 189.06426099999993 AuxInfo=1/0/N:12,13,11,9,10,7,8,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.4/rA:25P4OOO1NC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s7;s8;s9s10;s2;s3;s5;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000185901 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H12NO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 189.06426099999993 0 1 AuxInfo=1/0/N:12,13,11,9,10,7,8,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.4/rA:25P4OOO1NC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s7;s8;s9s10;s2;s3;s5;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11876.inp" -scrdir="/scratch/" chk=000185901-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 000185901 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 31 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 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 (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| 0.000215 0.000052 0.083577 0.034567 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.694770e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 923.6708769067 162 372 162 53 53 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 25 25 25 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 0 189.06426099999993 AuxInfo=1/0/N:12,13,11,9,10,7,8,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.4/rA:25P4OOO1NC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s7;s8;s9s10;s2;s3;s5;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.732631 0.000000 1.738276 2.797278 0.000000 1.584263 2.710651 2.822887 0.000000 1.735216 2.776888 2.540653 2.898860 0.000000 2.823374 3.456670 3.944430 3.640804 1.420172 0.000000 4.100819 4.753133 4.908553 4.956961 2.445630 1.420624 0.000000 3.205963 3.431216 4.720005 3.614444 2.479389 1.420563 2.455490 0.000000 5.274930 5.736902 6.257665 5.962393 3.739354 2.452404 1.410565 2.828380 0.000000 4.616164 4.705617 6.110040 4.909327 3.758397 2.447847 2.820564 1.410563 2.438605 0.000000 5.495789 5.728272 6.777698 5.954504 4.261268 2.841419 2.453417 2.457999 1.414015 1.414193 0.000000 2.776687 1.481269 3.279157 4.084153 3.184639 3.782656 4.802122 3.986160 5.765984 5.108666 5.906163 0.000000 2.758370 3.673479 1.481269 3.199215 3.921009 5.297341 6.309593 5.934624 7.647027 7.341333 8.106210 4.318043 0.000000 2.355098 3.502884 2.438312 3.551006 1.022489 2.105199 2.611655 3.384515 4.016220 4.550833 4.815051 3.685257 3.826671 0.000000 4.402684 5.205056 4.823173 5.390930 2.668577 2.185350 1.097159 3.450233 2.178046 3.917718 3.446173 5.119703 6.217183 2.392810 0.000000 2.801330 2.824285 4.489366 2.945006 2.733839 2.190960 3.453175 1.095781 3.924045 2.173954 3.446241 3.688085 5.534631 3.744982 4.362502 0.000000 6.235064 6.736246 7.065596 6.965259 4.612590 3.441174 2.168795 3.924236 1.095885 3.435333 2.180607 6.652075 8.467243 4.709929 2.496466 5.019900 0.000000 5.222759 5.119100 6.832865 5.302782 4.641095 3.435993 3.916221 2.165872 3.434380 1.095691 2.179424 5.615829 7.971843 5.509624 5.013371 2.486904 4.345720 0.000000 6.563099 6.720242 7.870854 6.950195 5.356001 3.936171 3.445816 3.449268 2.182981 2.183421 1.094755 6.865004 9.193512 5.892499 4.350570 4.348033 2.518010 2.516702 0.000000 3.662914 2.053862 4.268574 4.761284 4.177392 4.584228 5.602058 4.518735 6.403578 5.485389 6.361789 1.100193 5.146783 4.752640 6.018731 4.109482 7.299038 5.818189 7.231117 0.000000 3.030927 2.142368 3.624924 4.431695 2.799923 3.120883 3.936532 3.461798 4.835980 4.457826 5.066644 1.104845 4.894463 3.267206 4.257052 3.463319 5.664716 5.084167 6.010795 1.807500 0.000000 3.058320 2.138653 2.930930 4.453672 3.531727 4.406755 5.322884 4.858112 6.422509 6.043376 6.743798 1.104833 3.843521 3.761285 5.429928 4.608044 7.235140 6.629863 7.735644 1.809459 1.810988 0.000000 3.641076 4.596816 2.059913 4.183015 4.489525 5.903417 6.743476 6.715329 8.129227 8.104684 8.740324 5.021383 1.100055 4.150096 6.475629 6.435123 8.854625 8.815766 9.833918 5.893793 5.510568 4.380033 0.000000 2.890060 4.040672 2.138745 2.760867 4.146807 5.428342 6.492105 5.942692 7.774410 7.323654 8.147376 4.969594 1.104319 4.155802 6.480205 5.474262 8.624453 7.891072 9.214104 5.770297 5.519424 4.683144 1.812024 0.000000 3.147449 3.545437 2.134856 3.569882 4.525082 5.849908 6.955151 6.331239 8.253796 7.737524 8.606586 4.130592 1.104380 4.567533 6.944884 5.801987 9.121487 8.277395 9.681607 4.776998 4.912443 3.592173 1.807662 1.807595 0.000000 C8H12NO3P 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 0 189.06426099999993 AuxInfo=1/0/N:12,13,11,9,10,7,8,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.4/rA:25P4OOO1NC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s7;s8;s9s10;s2;s3;s5;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4313471 0.3815510 0.3698158 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= 5671 NPrTT= 28274 LenC2= 5225 LenP2D= 17173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.00D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -932.434639661744 -932.070768372823 0.363871288921 -932.518609467600 -0.447841094777 -932.801961912289 -0.283352444689 -932.862176953438 -0.060215041149 -932.873376345808 -0.011199392370 -932.875283359299 -0.001907013491 -932.875696082724 -0.000412723426 -932.875736487311 -0.000040404587 -932.875743785405 -0.000007298094 -932.875746012038 -0.000002226634 -932.875717292598 0.000028719440 -932.875716741106 0.000000551492 -932.875717593641 -0.000000852535 -932.875717636435 -0.000000042794 -932.875717660126 -0.000000023691 -932.875717660960 -0.000000000834 -932.875717661061 -0.000000000101 -932.875717661084 -0.000000000023 -932.875717661 19 9.289168402738e+02 -4.040743986063e+03 1.255280551222e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338994. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.41D-15 1.28D-09 XBig12= 2.75D+02 1.13D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.41D-15 1.28D-09 XBig12= 6.38D+01 2.09D+00. 75 vectors produced by pass 2 Test12= 7.41D-15 1.28D-09 XBig12= 4.49D-01 8.83D-02. 75 vectors produced by pass 3 Test12= 7.41D-15 1.28D-09 XBig12= 1.16D-04 9.96D-04. 52 vectors produced by pass 4 Test12= 7.41D-15 1.28D-09 XBig12= 1.66D-08 1.33D-05. 6 vectors produced by pass 5 Test12= 7.41D-15 1.28D-09 XBig12= 1.30D-12 8.71D-08. 2 vectors produced by pass 6 Test12= 7.41D-15 1.28D-09 XBig12= 4.39D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 360 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.660 -5.084 105.276 0.717 14.932 97.285 274.460 -11.228 198.523 4.040 53.543 197.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1002.800S 2017-10-10T06:11:50.000+02:00 -76.51529 -18.80190 -18.79583 -18.74825 -14.03699 -9.96239 -9.95737 -9.95434 -9.91098 -9.91064 -9.90868 -9.90579 -9.90236 -6.48464 -4.70155 -4.70040 -4.70029 -0.97561 -0.93620 -0.88557 -0.85759 -0.76904 -0.68235 -0.67942 -0.65000 -0.63714 -0.57366 -0.56054 -0.52823 -0.49238 -0.47058 -0.46051 -0.43977 -0.41709 -0.40945 -0.40534 -0.40040 -0.39423 -0.38954 -0.37775 -0.36431 -0.34892 -0.32391 -0.31766 -0.30910 -0.30112 -0.28272 -0.26605 -0.25807 -0.24495 -0.24347 -0.22865 -0.19396 -0.05036 -0.04070 -0.03167 -0.00330 0.03208 0.05441 0.07415 0.08118 0.09237 0.10175 0.10352 0.10941 0.12893 0.13249 0.13955 0.15486 0.15856 0.16441 0.16777 0.17526 0.17828 0.20680 0.21470 0.22376 0.22996 0.23508 0.24650 0.25328 0.27055 0.28436 0.28863 0.29464 0.31382 0.33174 0.33347 0.34495 0.35743 0.36743 0.38158 0.38930 0.39717 0.40036 0.41870 0.43426 0.44322 0.46015 0.46729 0.48274 0.48612 0.51746 0.52388 0.55866 0.57971 0.60376 0.61618 0.63654 0.64223 0.65597 0.67570 0.70494 0.70888 0.72893 0.75777 0.78179 0.80662 0.82090 0.85309 0.87959 0.89996 0.90529 0.90941 0.95056 0.95885 0.98045 0.99210 1.02134 1.02784 1.04068 1.07443 1.07918 1.09992 1.11275 1.12948 1.16293 1.18028 1.26934 1.30662 1.41550 1.49601 1.52329 1.55895 1.73053 4.63333 4.69322 4.77323 6.23134 22.27301 22.48312 22.50652 22.53958 22.55491 22.63057 22.67157 22.76731 31.51665 41.43510 41.48574 41.53377 166.58885 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 P O O O N C C C C C C C C H H H H H H H H H H H H 1.389276 -0.483288 -0.548577 -0.580139 -0.898770 0.553766 -0.415714 -0.361069 -0.192374 -0.214659 -0.262043 -0.489943 -0.480865 0.361651 0.221963 0.270975 0.225396 0.227921 0.229767 0.243976 0.243141 0.233754 0.238234 0.255101 0.232522 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P O O O N C C C C C C C C 1.389276 -0.483288 -0.548577 -0.580139 -0.537120 0.553766 -0.193750 -0.090094 0.033022 0.013261 -0.032277 0.230928 0.244992 0.00000 1.78949141e-01 -4.13567382e-01 -1.66822420e+00 1.71659885e+02 -5.08382912e+00 1.05276405e+02 7.17253761e-01 1.49319934e+01 9.72845619e+01 -13.3518 -6.2254 -0.0021 -0.0011 -0.0009 4.0062 23.7402 35.4596 60.4898 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 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 23.4608 35.0600 60.4770 64.3796 74.0685 81.8818 109.4092 162.5884 169.7117 197.2186 255.2722 266.7227 291.2786 337.0499 395.9592 404.8852 468.8714 487.7911 523.8833 568.8204 604.4294 617.3559 674.2910 689.5349 759.0791 773.0504 823.4557 879.5956 890.8819 961.1109 965.4346 979.5727 982.7640 984.4209 1027.4292 1070.6382 1090.3880 1111.7470 1118.8357 1126.1859 1137.4453 1171.6194 1194.5610 1246.9675 1317.7755 1360.6241 1400.1558 1423.5219 1430.5667 1456.3306 1459.9240 1463.4420 1469.7979 1475.8501 1490.0291 1596.4287 1618.0110 2983.2484 2988.6026 3084.0780 3090.6072 3118.3824 3127.1105 3129.8493 3130.2346 3140.8064 3149.8471 3169.2597 3554.3483 3.9855 3.6826 2.7381 1.2140 1.0761 3.8641 3.3770 4.3165 4.6618 4.9500 5.1652 6.2186 5.2140 7.0445 3.9655 3.7180 6.0293 1.4847 2.2107 6.8509 6.8259 7.0282 8.7073 1.9263 1.8304 5.5255 1.2635 4.4615 1.5531 1.3748 11.1467 10.5412 2.0697 2.2725 2.1393 11.5219 1.6017 1.2472 1.2445 1.2906 1.3236 1.0494 1.1129 1.7524 1.8022 1.7800 3.2936 1.1233 1.1291 1.0535 1.0523 2.0521 1.0697 1.0564 2.4428 5.9791 6.1297 1.0295 1.0296 1.1053 1.1055 1.0873 1.1029 1.1037 1.0866 1.0920 1.0961 1.1014 1.0757 0.0013 0.0027 0.0059 0.0030 0.0035 0.0153 0.0238 0.0672 0.0791 0.1134 0.1983 0.2607 0.2606 0.4715 0.3663 0.3591 0.7809 0.2081 0.3575 1.3060 1.4693 1.5782 2.3325 0.5396 0.6214 1.9455 0.5048 2.0337 0.7262 0.7482 6.1213 5.9596 1.1778 1.2975 1.3305 7.7814 1.1220 0.9082 0.9178 0.9644 1.0089 0.8487 0.9357 1.6054 1.8439 1.9416 3.8043 1.3411 1.3614 1.3164 1.3214 2.5894 1.3615 1.3557 3.1954 8.9781 9.4549 5.3985 5.4184 6.1941 6.2217 6.2296 6.3546 6.3701 6.2732 6.3465 6.4076 6.5179 8.0069 0.4384 1.3923 5.4707 1.1607 0.0641 0.8014 3.0940 4.0052 16.4543 0.4407 16.2897 7.6706 2.5720 16.5744 3.0919 6.5901 49.9628 76.3518 6.4539 13.0491 44.7486 58.9247 121.4315 40.5879 64.2932 83.6869 0.9773 140.5962 24.2918 0.2464 147.0504 257.0252 0.7225 1.6547 8.3022 127.4523 24.9450 0.7878 0.8082 0.4695 0.7608 1.0115 4.2604 22.3072 122.3420 71.3003 30.9241 2.5142 3.9920 4.2390 15.1826 9.4707 11.1803 15.2416 152.2079 5.9220 129.5599 42.9358 56.8694 30.8059 27.7435 10.7268 12.6804 14.4751 2.1484 17.9710 26.0051 17.7912 45.0670 15 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.03 -0.02 0.02 -0.01 -0.11 0.00 -0.03 0.05 -0.04 0.12 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.12 -0.15 0.00 -0.15 0.20 0.00 0.12 -0.14 0.00 -0.14 0.20 0.00 -0.01 0.03 0.02 -0.09 -0.12 0.00 0.00 0.07 0.01 0.01 -0.01 0.00 0.23 -0.29 0.00 -0.27 0.35 0.01 0.23 -0.27 0.00 -0.25 0.33 0.00 0.00 0.04 -0.01 -0.09 -0.18 0.04 -0.13 -0.11 0.04 -0.10 -0.09 0.02 0.00 0.09 -0.02 0.02 0.08 -0.02 0.01 0.07 0.02 -0.04 0.05 -0.08 -0.05 0.02 0.00 -0.01 0.00 0.12 -0.01 0.03 0.01 -0.10 0.13 0.02 -0.04 0.05 0.02 0.02 -0.02 0.02 -0.02 0.04 0.02 0.09 -0.11 0.02 0.05 -0.06 0.02 0.11 -0.13 -0.25 -0.08 0.04 0.06 0.12 -0.11 0.01 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