Gaussian 09 GINC-KIMIK2034 CBGUSER 000070983 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:11,9,10,8,7,5,12,4,6,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;s2;;s3s4;s4;s3;s6s7;s2;s2;s4;s1s6;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22493.inp" -scrdir="/scratch/" chk=000070983.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070983 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 2 3 3 4 4 4 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 3 9 10 5 7 5 6 11 13 8 12 8 14 15 16 17 18 19 20 21 22 23 24 25 1.2329 1.4105 1.4494 1.4494 1.3947 1.3949 1.3949 1.395 1.4939 1.0868 1.3948 1.4566 1.3949 1.0863 1.0869 1.095 1.0959 1.0958 1.0959 1.096 1.095 1.0958 1.095 1.0951 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 9 2 2 5 5 5 6 3 3 4 4 4 8 3 3 8 6 6 7 2 2 2 16 16 17 2 2 2 19 19 20 4 4 4 22 22 23 1 1 6 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 9 10 10 5 7 7 6 11 11 4 13 13 8 12 12 8 14 14 7 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 6 25 25 120.4202 120.4162 119.1605 120.0202 119.9794 120.0004 119.9946 118.8981 121.1072 120.0029 120.8816 119.1109 120.0043 121.1267 118.869 120.0045 121.8463 118.1449 119.9932 121.4264 118.5802 110.7564 111.1517 111.4778 107.4584 109.1427 106.6832 111.1022 111.523 110.7762 106.628 107.4676 109.1706 111.6866 110.7274 110.7252 106.8684 106.8482 109.8393 123.0061 118.7539 118.24 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 3 3 3 10 10 10 3 3 3 9 9 9 2 2 7 7 2 2 5 5 6 6 11 11 5 5 11 11 5 5 5 6 6 6 4 4 12 12 4 4 8 8 3 3 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 7 7 7 7 5 5 5 5 6 6 6 6 11 11 11 11 11 11 8 8 8 8 12 12 12 12 8 8 8 8 5 7 5 7 16 17 18 16 17 18 19 20 21 19 20 21 4 13 4 13 8 14 8 14 3 13 3 13 8 12 8 12 22 23 24 22 23 24 7 15 7 15 1 25 1 25 6 15 6 15 -150.0634 30.0043 29.2856 -150.6467 -79.4502 161.1665 42.2836 101.1927 -18.1906 -137.0735 160.8004 41.9901 -79.8242 -19.8425 -138.6528 99.533 -179.9267 0.8555 0.0056 -179.2122 179.9323 0.6971 0.0 -179.2352 -0.006 179.2256 -179.9652 -0.7336 0.0009 -179.9971 179.9591 -0.0388 -0.0913 118.8803 -119.0359 179.95 -61.0784 61.0053 0.0047 179.8375 -179.9973 -0.1645 179.9813 0.0055 -0.0167 -179.9925 -0.0051 -179.8427 179.2581 -0.5795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 150 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= 4851 NPrTT= 24601 LenC2= 4580 LenP2D= 15931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.14D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00273 0.00998 0.01132 0.01338 0.01622 0.01850 0.01897 0.02031 0.02147 0.02151 0.02156 0.02159 0.02164 0.02222 0.07006 0.07147 0.07228 0.07287 0.07406 0.07510 0.07611 0.14817 0.15426 0.15880 0.15968 0.15999 0.16000 0.16001 0.16003 0.16005 0.16089 0.16113 0.16135 0.16306 0.21926 0.22157 0.22975 0.23940 0.24942 0.25004 0.25296 0.26757 0.33023 0.33415 0.33663 0.33884 0.34109 0.34129 0.34140 0.34180 0.34183 0.34230 0.34435 0.34784 0.35145 0.35297 0.35554 0.37353 0.39006 0.40045 0.41662 0.42956 0.44887 0.46503 0.48294 0.48861 0.52068 0.87611 RFO step: Lambda=-2.53644054D-08. 1 2 3 0.00172523 0.00000344 0.00000000 0.00000326 0.00000030 0.00000030 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 A42 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 2.39929 2.63221 2.77963 2.77785 2.71015 2.71351 2.65966 2.71121 2.87802 2.06746 2.69280 2.78117 2.63888 2.06569 2.07153 2.09406 2.08056 2.09447 2.08058 2.09521 2.09445 2.08464 2.08939 2.08944 2.11100 2.09730 2.10062 2.08527 2.11335 2.11238 2.05745 2.07948 2.07597 2.12773 2.13268 2.08835 2.06215 2.07239 2.13479 2.07601 2.09434 2.10366 2.08518 2.13002 2.04653 2.10663 1.94888 1.90917 1.95044 1.88358 1.88556 1.88388 1.90984 1.95134 1.94833 1.88374 1.88303 1.88518 1.93146 1.95161 1.95150 1.87780 1.87814 1.86969 2.17600 2.08309 2.02410 3.13066 -0.01129 -0.00855 3.13269 -1.04141 -3.12517 1.07289 2.09782 0.01406 -2.07107 -3.11926 1.07796 -1.03609 0.02470 -2.06126 2.10788 3.14005 -0.00362 -0.00120 3.13831 -3.14043 -0.00066 0.00083 3.14059 0.00068 -3.13886 3.14134 0.00180 0.00022 3.14149 -3.14041 0.00086 0.00056 2.09369 -2.09293 3.14119 -1.04886 1.04770 -0.00058 -3.14141 3.14132 0.00050 -3.14013 0.00133 0.00114 -3.14059 0.00005 3.14085 -3.13974 0.00106 0.00004 0.00002 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 -0.00005 -0.00008 0.00006 0.00000 0.00003 0.00005 -0.00003 -0.00001 -0.00004 0.00000 0.00000 -0.00007 -0.00004 -0.00001 0.00001 -0.00006 -0.00005 0.00007 -0.00004 0.00003 -0.00001 -0.00003 0.00006 -0.00007 -0.00001 0.00006 0.00006 -0.00011 -0.00001 0.00007 -0.00006 0.00000 0.00001 0.00000 0.00005 -0.00012 0.00007 -0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00003 0.00004 -0.00008 0.00004 -0.00010 -0.00002 0.00002 0.00001 -0.00002 0.00012 0.00001 -0.00015 0.00010 -0.00002 0.00011 -0.00005 0.00005 -0.00019 0.00015 -0.00002 0.00003 -0.00003 0.00004 -0.00005 0.00001 0.00140 0.00142 -0.00070 -0.00068 -0.00020 -0.00014 -0.00029 0.00188 0.00194 0.00179 -0.00061 -0.00049 -0.00039 -0.00269 -0.00257 -0.00248 0.00013 0.00001 0.00011 -0.00001 -0.00009 -0.00016 -0.00008 -0.00014 -0.00012 0.00000 0.00017 0.00029 0.00009 0.00026 -0.00021 -0.00004 -0.00362 -0.00373 -0.00379 -0.00332 -0.00344 -0.00349 -0.00006 0.00002 -0.00023 -0.00015 0.00059 -0.00004 0.00076 0.00013 0.00005 -0.00003 0.00012 0.00003 0.00005 0.00005 0.00002 0.00006 -0.00002 -0.00003 0.00001 0.00001 0.00003 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00004 -0.00003 0.00003 -0.00008 0.00004 0.00003 0.00001 0.00000 0.00001 -0.00004 -0.00006 0.00011 0.00002 -0.00005 0.00003 0.00002 0.00001 -0.00003 -0.00004 0.00009 -0.00005 0.00000 0.00002 -0.00001 0.00001 0.00003 -0.00004 -0.00002 0.00009 -0.00006 -0.00006 0.00000 0.00002 0.00001 0.00004 -0.00001 -0.00002 -0.00008 0.00005 -0.00004 0.00005 0.00004 -0.00002 -0.00003 0.00002 0.00000 0.00001 0.00002 -0.00004 0.00004 0.00000 0.00010 0.00040 -0.00043 -0.00013 0.00026 0.00029 0.00029 0.00078 0.00081 0.00081 -0.00082 -0.00070 -0.00073 -0.00134 -0.00122 -0.00126 0.00019 0.00023 -0.00010 -0.00006 -0.00025 -0.00020 0.00004 0.00009 0.00010 0.00006 0.00012 0.00008 -0.00003 0.00012 -0.00006 0.00010 -0.00105 -0.00109 -0.00107 -0.00103 -0.00106 -0.00104 -0.00002 -0.00004 -0.00018 -0.00019 -0.00040 0.00019 -0.00024 0.00035 0.00002 0.00003 -0.00003 -0.00001 0.00000 -0.00003 0.00007 0.00006 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00006 -0.00002 0.00001 0.00000 -0.00007 -0.00001 0.00004 -0.00001 -0.00005 0.00003 0.00000 0.00007 -0.00007 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00016 -0.00003 0.00005 0.00002 0.00002 0.00011 -0.00001 -0.00023 0.00015 -0.00007 0.00017 0.00000 0.00004 -0.00022 0.00017 -0.00002 0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00150 0.00182 -0.00112 -0.00081 0.00006 0.00016 0.00001 0.00266 0.00276 0.00261 -0.00143 -0.00119 -0.00113 -0.00403 -0.00379 -0.00373 0.00032 0.00024 0.00001 -0.00007 -0.00034 -0.00036 -0.00003 -0.00005 -0.00002 0.00006 0.00030 0.00037 0.00005 0.00039 -0.00027 0.00006 -0.00467 -0.00482 -0.00486 -0.00435 -0.00450 -0.00453 -0.00008 -0.00001 -0.00040 -0.00034 0.00019 0.00014 0.00052 0.00048 0.00007 0.00000 0.00009 0.00002 2.39930 2.63218 2.77971 2.77791 2.71016 2.71353 2.65964 2.71121 2.87801 2.06747 2.69282 2.78111 2.63886 2.06571 2.07153 2.09399 2.08055 2.09450 2.08057 2.09516 2.09448 2.08463 2.08946 2.08937 2.11100 2.09732 2.10061 2.08526 2.11336 2.11240 2.05743 2.07950 2.07599 2.12770 2.13270 2.08832 2.06217 2.07236 2.13480 2.07603 2.09435 2.10366 2.08517 2.13003 2.04655 2.10661 1.94871 1.90914 1.95048 1.88360 1.88558 1.88399 1.90983 1.95110 1.94848 1.88368 1.88320 1.88517 1.93150 1.95139 1.95168 1.87777 1.87817 1.86968 2.17600 2.08307 2.02411 3.13216 -0.00947 -0.00968 3.13188 -1.04135 -3.12502 1.07290 2.10048 0.01681 -2.06846 -3.12069 1.07677 -1.03721 0.02067 -2.06506 2.10414 3.14037 -0.00338 -0.00119 3.13824 -3.14077 -0.00102 0.00079 3.14054 0.00066 -3.13880 -3.14155 0.00217 0.00027 -3.14131 -3.14068 0.00092 -0.00411 2.08887 -2.09778 3.13685 -1.05336 1.04317 -0.00066 -3.14142 3.14092 0.00016 -3.13994 0.00147 0.00166 -3.14011 0.00012 3.14085 -3.13965 0.00108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.008142 0.001725 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.423538e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 3 3 4 4 4 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 3 9 10 5 7 5 6 11 13 8 12 8 14 15 16 17 18 19 20 21 22 23 24 25 1.2697 1.3929 1.4709 1.47 1.4341 1.4359 1.4074 1.4347 1.523 1.0941 1.425 1.4717 1.3964 1.0931 1.0962 1.1081 1.101 1.1083 1.101 1.1087 1.1083 1.1031 1.1057 1.1057 1.1171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 9 2 2 5 5 5 6 3 3 4 4 4 8 3 3 8 6 6 7 2 2 2 16 16 17 2 2 2 19 19 20 4 4 4 22 22 23 1 1 6 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 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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|-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 9 9 10 10 3 3 3 10 10 10 3 3 3 9 9 9 2 2 7 7 2 2 5 5 6 6 11 11 5 5 11 11 5 5 5 6 6 6 4 4 12 12 4 4 8 8 3 3 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 7 7 7 7 5 5 5 5 6 6 6 6 11 11 11 11 11 11 8 8 8 8 12 12 12 12 8 8 8 5 7 5 7 16 17 18 16 17 18 19 20 21 19 20 21 4 13 4 13 8 14 8 14 3 13 3 13 8 12 8 12 22 23 24 22 23 24 7 15 7 15 1 25 1 25 6 15 6 179.3734 -0.6466 -0.49 179.49 -59.6683 -179.0591 61.472 120.1963 0.8055 -118.6634 -178.7205 61.7627 -59.3633 1.4152 -118.1016 120.7723 179.9117 -0.2076 -0.0689 179.8117 -179.9334 -0.038 0.0473 179.9426 0.0391 -179.8432 -180.0145 0.1032 0.0125 -180.0061 -179.9323 0.0491 0.0323 119.9598 -119.9159 179.9772 -60.0953 60.029 -0.0334 -179.9896 179.9846 0.0284 -179.9161 0.0761 0.0653 -179.9426 0.0027 179.9574 -179.8938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:11,9,10,8,7,5,12,4,6,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;s2;;s3s4;s4;s3;s6s7;s2;s2;s4;s1s6;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.398578 0.000000 5.013851 1.410503 0.000000 3.616978 3.705372 2.415938 0.000000 4.780458 2.429674 1.394743 1.394901 0.000000 2.366026 4.200204 2.789702 1.394961 2.416026 0.000000 4.201721 2.429289 1.394875 2.789701 2.415885 2.415888 0.000000 2.807860 3.705157 2.416071 2.416075 2.789800 1.394822 1.394901 0.000000 7.069119 1.449366 2.482021 4.856870 3.703289 5.090031 2.912024 4.284208 0.000000 7.392016 1.449418 2.482016 4.282275 2.909503 5.089759 3.705123 4.858132 2.499735 0.000000 4.151981 4.917304 3.774803 1.493921 2.488298 2.516155 4.283441 3.793320 6.158823 5.195949 0.000000 1.232915 5.656545 4.246070 2.483567 3.757935 1.456554 3.739326 2.455373 6.506864 6.516092 2.919900 0.000000 5.728179 2.673922 2.163933 2.145245 1.086839 3.394869 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7.094117 7.624571 4.716265 3.613224 6.022754 1.786323 0.000000 7.037598 2.144843 2.826754 5.208061 4.184259 5.222146 2.872087 4.199921 1.108343 3.278276 6.608737 6.580625 4.670442 2.328862 4.716391 1.793561 1.786695 0.000000 8.522057 2.109402 3.386775 5.367915 3.960813 6.175956 4.571815 5.812497 2.571546 1.100998 6.268274 7.637035 3.602091 4.730662 6.736672 3.357804 2.126061 3.329591 0.000000 7.615570 2.144955 2.831888 4.214221 2.883244 5.219966 4.189349 5.175442 3.275720 1.108738 4.918649 6.611850 2.327002 4.684960 6.198317 3.754719 3.327121 4.158987 1.786930 0.000000 7.584981 2.142516 2.813051 4.182855 2.855383 5.189762 4.170660 5.150514 3.289882 1.108333 4.886679 6.579861 2.302656 4.671940 6.174161 4.169857 3.360031 3.762452 1.786139 1.793794 0.000000 5.381443 4.914227 4.035045 2.173059 2.601081 3.492156 4.861077 4.633626 6.343289 4.779600 1.103142 4.111792 2.290506 5.935140 5.596607 6.715656 6.980481 6.732804 5.846001 4.428726 4.399229 0.000000 4.219111 5.674484 4.527847 2.189446 3.266765 2.922126 4.907944 4.256966 6.968596 5.890433 1.105655 3.021358 3.459455 5.980415 5.007822 7.314391 7.767900 7.112992 6.976345 5.774486 5.458408 1.782297 0.000000 4.217969 5.674609 4.527468 2.189393 3.266466 2.921617 4.907074 4.255987 6.965030 5.894403 1.105684 3.021047 3.458124 5.979874 5.006852 7.089519 7.761595 7.330526 6.985370 5.494024 5.745865 1.782543 1.779036 0.000000 2.061642 6.330762 4.958003 2.735833 4.135232 2.203155 4.666401 3.477615 7.342302 7.009367 2.600434 1.117094 4.821021 5.608572 3.763597 7.378730 8.327288 7.399935 8.083688 6.911635 6.877792 3.693957 2.408952 2.410192 0.000000 1.8535088 0.5401638 0.4216479 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= 143 143 143 143 143 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 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= 4851 NPrTT= 24601 LenC2= 4569 LenP2D= 15859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.18D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -517.888095873573 -517.906507738795 -0.018411865222 -518.032402720743 -0.125894981948 -517.719908632647 0.312494088096 -518.099303466794 -0.379394834147 -518.121919855247 -0.022616388453 -518.123767596825 -0.001847741578 -518.123889938658 -0.000122341834 -518.123901067244 -0.000011128586 -518.123902717814 -0.000001650570 -518.123895985889 0.000006731926 -518.123896190492 -0.000000204603 -518.123896125260 0.000000065232 -518.123896244600 -0.000000119340 -518.123896255183 -0.000000010584 -518.123896255402 -0.000000000218 -518.123896255422 -0.000000000020 -518.123896255414 0.000000000008 -518.123896255 18 5.162962000780e+02 -2.553033451915e+03 8.452517731065e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.33269682e+00 -9.61749457e-01 8.96493403e-02 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 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030847592 0.043172812 -0.003766726 -0.011884798 -0.000385118 -0.000654122 0.043319654 -0.000655013 0.000108948 0.012326125 -0.018952861 -0.000057133 -0.008885537 -0.014147329 -0.003126922 -0.018270432 0.002872757 0.000124134 -0.015571001 0.023373125 0.002466449 0.017476883 0.015419258 -0.000084944 0.002320628 0.005325118 -0.002371280 0.002337447 -0.004541265 0.002446020 -0.000630841 -0.009812231 0.001634678 0.013773956 -0.023297421 0.001962028 0.003114188 -0.003709695 0.000421674 0.005522591 0.003014397 -0.000370605 -0.007431094 0.001671269 -0.000819967 0.002612602 0.011239296 -0.003439314 0.004130972 -0.003724563 -0.000095961 -0.004220552 0.003304949 0.004125592 0.004197269 0.003676016 0.000025542 -0.004367907 -0.003232638 -0.003927248 0.002784980 -0.011456382 0.003749307 0.004188534 -0.002944040 0.000274040 -0.007196691 -0.002424719 0.002994788 -0.006933111 -0.002756016 -0.002508284 -0.001866274 -0.011029706 0.000889308 0.043319654 0.011008764 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -518.139447247319 -518.139455686157 -0.000008438838 -518.139455689389 -0.000000003232 -518.139455690053 -0.000000000664 -518.139455694138 -0.000000004085 -518.139455694369 -0.000000000231 -518.139455694371 -0.000000000002 -518.139455694392 -0.000000000021 -518.139455694 8 5.154985185043e+02 -2.532281399946e+03 8.353220897217e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 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 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 -18.732672 -14.040074 -9.957840 -9.957203 -9.942793 -9.942002 -9.923975 -9.903824 -9.902419 -9.902102 -9.898283 -9.896159 -0.920016 -0.882328 -0.775930 -0.706925 -0.689897 -0.674579 -0.624822 -0.621916 -0.555520 -0.532507 -0.498806 -0.477868 -0.452157 -0.428053 -0.423028 -0.398061 -0.396154 -0.378433 -0.377532 -0.375779 -0.366081 -0.350498 -0.346604 -0.339791 -0.332721 -0.321265 -0.310781 -0.294326 -0.249947 -0.222583 -0.180795 -0.176571 -0.076782 -0.034039 0.015953 0.057779 0.070337 0.083590 0.092391 0.095803 0.115028 0.122725 0.127582 0.129189 0.137304 0.145950 0.153465 0.159302 0.165441 0.178104 0.179091 0.183717 0.205333 0.213062 0.224846 0.242383 0.245900 0.246893 0.277933 0.290725 0.292158 0.303161 0.312380 0.318015 0.322770 0.325598 0.338318 0.350988 0.363739 0.370860 0.372483 0.388371 0.398057 0.406032 0.409470 0.417455 0.426333 0.433399 0.442165 0.463836 0.468170 0.494534 0.518693 0.537171 0.550403 0.584975 0.595355 0.635578 0.648447 0.659640 0.708326 0.725269 0.743644 0.746673 0.765690 0.818557 0.835015 0.869131 0.904173 0.907300 0.932313 0.977489 1.002989 1.018122 1.027577 1.042515 1.071971 1.086082 1.091661 1.094452 1.106253 1.128648 1.134772 1.174208 1.189075 1.249303 1.310111 1.329612 1.361423 1.452605 1.539534 1.702632 22.287757 22.513761 22.532766 22.558378 22.587609 22.593281 22.634598 22.685503 22.747994 22.798932 31.536108 41.562068 29.117774 22.047339 15.955631 15.957044 15.957745 15.957751 15.955680 15.954102 15.954297 15.953670 15.953219 15.955780 2.647467 1.835312 1.527202 1.528426 1.583655 1.481917 1.591602 1.495780 1.568770 1.494915 1.506221 1.213376 1.326648 1.006341 1.389457 1.261215 1.408604 0.934359 0.987462 1.186849 1.290652 1.238954 1.456841 1.850812 1.192109 1.647361 1.378687 1.504115 1.465436 1.162230 2.258403 1.608047 1.802414 1.403842 1.761911 1.464376 1.124431 1.224888 1.158655 1.099059 1.690304 1.210349 1.338333 0.767472 1.074391 1.030069 1.256302 1.306091 1.084181 1.321279 1.287795 0.961921 1.576457 1.219683 1.424899 1.941112 1.312953 1.670669 1.529496 1.391524 1.921932 1.617107 1.840946 0.968856 1.424459 1.508322 2.189321 1.532348 2.282425 2.064507 1.366883 1.718251 2.062717 2.174649 1.497587 1.883346 1.595052 2.240099 2.308977 1.460370 2.117954 2.616476 2.274901 1.550706 2.152254 2.812098 2.458454 2.887520 2.277056 2.241313 2.306618 2.354570 2.682360 2.534061 2.270006 2.637249 2.989085 2.826004 2.917587 2.939147 2.878935 2.844534 2.849643 2.702227 2.847473 2.511640 2.542933 2.910080 2.557674 2.860413 2.704663 2.758768 2.753221 2.676688 2.822152 2.941736 2.711427 2.643429 2.758678 3.073367 4.002381 5.098326 57.412953 57.391452 57.406265 57.394147 57.405995 57.404206 57.390442 57.396555 57.400651 57.384527 80.069792 105.843860 5.154985185043D+02 PT1511.600S Thu Jun 8 23:33:39 2017 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 O N C C C C C C C C C C H H H H H H H H H H H H H -0.212770 -0.175726 0.497532 0.377532 -0.590487 0.248793 -0.386518 -0.386371 -0.664006 -0.666327 -0.845559 -0.266796 0.247564 0.244065 0.274162 0.228434 0.229541 0.246687 0.232247 0.246278 0.226183 0.230470 0.236693 0.236865 0.191513 0.00000 -9.94200 -9.92398 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0.24162 0.16477 0.38999 -0.00211 -0.32669 0.38695 -0.23300 -0.00321 -0.23824 -0.15377 0.02101 1.03231 0.62126 -1.21492 -0.04495 -0.07836 -0.66173 0.53688 -0.86966 -0.50667 -0.00590 -0.02500 -0.75386 0.78766 0.27557 0.04328 -1.40563 0.00769 -0.26002 0.71798 0.07856 -0.35845 1.23846 -0.84722 0.01857 -0.74234 0.61837 1.07961 -0.40020 -0.47961 -0.00958 1.15413 -0.15193 -0.01432 -0.66191 -0.97913 -1.03277 0.48295 -0.19837 -0.01372 -0.70191 -1.36719 -1.53991 0.14532 0.71001 -0.41741 0.02011 0.01485 -0.05865 -0.12004 1.00089 -0.52172 0.15978 -1.58969 -1.87382 0.69757 0.14512 0.25288 -1.54181 1.82124 -0.53511 -0.11769 -1.48052 -0.10488 -0.00300 -0.09180 -0.01797 -0.01627 -0.03945 -0.06126 0.03596 0.10183 0.00269 -0.00169 -0.10957 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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 1.13255 0.85916 0.97631 0.86379 1.26172 1.13969 0.95716 0.39634 0.28954 0.36296 1.15909 0.83121 0.80934 0.70381 0.94578 0.93335 1.21274 0.07905 0.04606 0.43357 1.17444 0.81406 0.76995 0.31248 0.83229 0.95194 0.77503 -0.08489 -0.16610 0.18845 1.17445 0.81385 0.75666 0.42610 0.92047 0.90456 0.73289 -0.12764 -0.18270 0.19944 1.17430 0.81401 0.74348 0.55315 0.91603 0.90797 0.81826 0.12838 0.21074 0.29730 1.17430 0.81394 0.74774 0.45615 0.90156 0.90624 0.82117 -0.09335 -0.21307 0.24146 1.17430 0.81410 0.74462 0.54756 0.92475 0.90829 0.80782 0.04235 0.11744 0.28425 1.17441 0.81394 0.75455 0.57407 0.93171 0.94830 0.72032 0.11054 0.13753 0.21672 1.17426 0.81438 0.73377 0.70672 0.90255 0.82928 0.95469 0.19382 0.11763 0.21635 1.17425 0.81439 0.73367 0.70647 0.90433 0.82911 0.95340 0.19671 0.11809 0.21483 1.17418 0.81429 0.72188 0.73819 0.92817 0.87878 0.92617 0.24659 0.18380 0.22685 1.17460 0.81392 0.78725 0.51032 0.92424 0.90131 0.67131 0.13281 0.13829 0.19724 0.51841 0.24094 0.51758 0.24048 0.51021 0.22181 0.51045 0.24906 0.51320 0.26827 0.51042 0.24967 0.51322 0.26604 0.51045 0.25115 0.51056 0.25023 0.51257 0.26058 0.50761 0.25588 0.50760 0.25585 0.51703 0.30554 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 O N C C C C C C C C C C H H H H H H H H H H H H H -0.239219 -0.154006 0.432358 0.381916 -0.563621 0.243854 -0.365489 -0.382106 -0.643437 -0.645248 -0.838904 -0.251283 0.240652 0.241937 0.267982 0.240485 0.218527 0.239915 0.220734 0.238403 0.239204 0.226853 0.236515 0.236550 0.177427 0.00000 2.74188965e+00 -1.02008545e+00 -1.02240554e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9692 -2.5928 -0.2599 7.4404 -73.3088 -66.6712 -75.0791 11.2904 0.8923 0.1321 -1.6224 5.0152 -3.3927 11.2904 0.8923 0.1321 110.8532 6.3641 -9.0539 11.9818 -36.6050 -7.3320 -8.8492 1.8813 -2.9602 2.1989 -2580.0465 -804.6478 -102.0760 144.1973 34.2138 -7.2669 -17.4235 17.9298 -19.3830 -564.7788 -436.7384 -157.3070 -11.4636 7.5769 -5.9244 0 -518.1394557 7.969E-9 1.485E-5 -1.2062368,3.728643,-2.5224061,8.3941136,0.6633844,0.0981943 C01 [X(C10H13N1O1)] 2.7418896 -1.0200854 -0.1022406 @ -0.000018076 0.000033072 0.000004074 0.000005185 0.000010086 -0.000044748 -0.000012726 -0.000014634 0.000011617 0.000012274 0.000013532 0.000000240 0.000008412 0.000009712 0.000013332 -0.000032271 -0.000014818 -0.000017342 -0.000006663 -0.000004969 -0.000006761 -0.000001518 0.000012333 0.000002739 0.000015441 0.000044098 0.000005613 0.000010325 -0.000050143 0.000027184 -0.000010450 0.000002043 -0.000007757 0.000035656 -0.000034158 0.000001981 0.000000389 -0.000006214 -0.000003670 -0.000002415 0.000004481 0.000002640 0.000009264 0.000004233 -0.000001244 -0.000005686 -0.000015185 0.000009409 0.000004560 -0.000011428 -0.000003720 0.000001375 -0.000008063 0.000003427 0.000002264 0.000008235 -0.000015261 -0.000013654 0.000008377 0.000004311 -0.000000621 0.000006668 -0.000000049 -0.000000498 -0.000003237 -0.000007178 0.000005894 -0.000002244 0.000010571 -0.000004274 0.000003582 0.000008129 -0.000002187 0.000004641 0.000002462 150.11309999999997 AuxInfo=1/0/N:11,9,10,8,7,5,12,4,6,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;s2;;s3s4;s4;s3;s6s7;s2;s2;s4;s1s6;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000070983 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:11,9,10,8,7,5,12,4,6,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;s2;;s3s4;s4;s3;s6s7;s2;s2;s4;s1s6;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11110.inp" -scrdir="/scratch/" chk=000070983-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 000070983 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000084 0.000023 0.062042 0.012736 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.203603e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 663.3213414686 146 340 146 44 44 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 0 150.11309999999997 AuxInfo=1/0/N:11,9,10,8,7,5,12,4,6,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;s2;;s3s4;s4;s3;s6s7;s2;s2;s4;s1s6;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.513141 0.000000 5.145917 1.392906 0.000000 3.722920 3.756541 2.487661 0.000000 4.879748 2.461673 1.434150 1.407429 0.000000 2.429853 4.263431 2.870540 1.434712 2.450740 0.000000 4.287177 2.462553 1.435926 2.856620 2.458629 2.468182 0.000000 2.890867 3.729445 2.452939 2.460675 2.805398 1.424966 1.396433 0.000000 7.159584 1.470919 2.482525 4.970124 3.808002 5.165663 2.872606 4.269025 0.000000 7.544847 1.469976 2.484067 4.283485 2.876592 5.160554 3.809949 4.936683 2.540151 0.000000 4.295048 4.984811 3.865750 1.522983 2.524891 2.586086 4.379175 3.875321 6.317857 5.169645 0.000000 1.269652 5.734298 4.341430 2.545950 3.816540 1.471731 3.793718 2.495306 6.590075 6.607280 3.026870 0.000000 5.835078 2.705487 2.192331 2.151936 1.094054 3.434374 3.454682 3.899409 4.171036 2.513745 2.686039 4.693485 0.000000 4.926969 2.720967 2.202625 3.949598 3.459273 3.449788 1.093118 2.155682 2.525315 4.185705 5.472261 4.650905 4.374322 0.000000 2.532106 4.629008 3.453925 3.439745 3.901174 2.159402 2.171361 1.096207 4.921870 5.925501 4.741953 2.657870 4.995064 2.493941 0.000000 7.016111 2.143578 2.813226 5.189210 4.168622 5.201799 2.855369 4.180575 1.108131 3.286516 6.589634 6.559333 4.656643 2.317498 4.697792 0.000000 8.239258 2.109725 3.385699 5.842094 4.571263 6.179489 3.957255 5.351828 1.100987 2.571113 7.094117 7.624571 4.716265 3.613224 6.022754 1.786323 0.000000 7.037598 2.144843 2.826754 5.208062 4.184260 5.222146 2.872087 4.199920 1.108344 3.278276 6.608737 6.580625 4.670443 2.328861 4.716391 1.793562 1.786696 0.000000 8.522057 2.109402 3.386774 5.367916 3.960813 6.175956 4.571814 5.812497 2.571545 1.100998 6.268274 7.637035 3.602091 4.730662 6.736672 3.357804 2.126061 3.329591 0.000000 7.615570 2.144956 2.831888 4.214221 2.883244 5.219966 4.189349 5.175442 3.275720 1.108738 4.918649 6.611850 2.327003 4.684960 6.198317 3.754719 3.327121 4.158988 1.786931 0.000000 7.584981 2.142516 2.813051 4.182856 2.855384 5.189762 4.170660 5.150514 3.289881 1.108333 4.886680 6.579861 2.302656 4.671939 6.174160 4.169856 3.360030 3.762452 1.786139 1.793794 0.000000 5.381443 4.914227 4.035044 2.173058 2.601080 3.492156 4.861077 4.633625 6.343289 4.779599 1.103142 4.111792 2.290506 5.935140 5.596606 6.715655 6.980480 6.732804 5.846001 4.428726 4.399228 0.000000 4.219111 5.674484 4.527847 2.189445 3.266765 2.922126 4.907944 4.256966 6.968596 5.890433 1.105656 3.021358 3.459454 5.980415 5.007822 7.314391 7.767900 7.112991 6.976345 5.774487 5.458408 1.782297 0.000000 4.217969 5.674608 4.527468 2.189392 3.266465 2.921617 4.907074 4.255987 6.965030 5.894402 1.105683 3.021047 3.458123 5.979873 5.006852 7.089519 7.761594 7.330525 6.985369 5.494023 5.745865 1.782543 1.779036 0.000000 2.061642 6.330762 4.958003 2.735833 4.135231 2.203155 4.666401 3.477615 7.342302 7.009367 2.600434 1.117094 4.821020 5.608572 3.763596 7.378730 8.327288 7.399935 8.083688 6.911635 6.877792 3.693957 2.408953 2.410192 0.000000 C10H13NO 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 0 150.11309999999997 AuxInfo=1/0/N:11,9,10,8,7,5,12,4,6,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;s2;;s3s4;s4;s3;s6s7;s2;s2;s4;s1s6;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.8535087 0.5401638 0.4216479 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= 4851 NPrTT= 24601 LenC2= 4569 LenP2D= 15859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.18D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -517.910004708802 -517.887599483438 0.022405225365 -518.044598620888 -0.156999137450 -518.076573792044 -0.031975171156 -518.136550865283 -0.059977073239 -518.139000880549 -0.002450015266 -518.139350063566 -0.000349183017 -518.139527023287 -0.000176959720 -518.139530703506 -0.000003680220 -518.139461780394 0.000068923112 -518.139461826118 -0.000000045724 -518.139462002317 -0.000000176199 -518.139462112759 -0.000000110442 -518.139462156326 -0.000000043567 -518.139462158190 -0.000000001864 -518.139462158273 -0.000000000084 -518.139462158314 -0.000000000040 -518.139462158340 -0.000000000026 -518.139462158 18 5.154984804807e+02 -2.532281416616e+03 8.353221325088e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 10731 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178135. 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= 10731 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= 5.75D-15 1.28D-09 XBig12= 8.52D+02 2.67D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.75D-15 1.28D-09 XBig12= 2.75D+02 3.49D+00. 75 vectors produced by pass 2 Test12= 5.75D-15 1.28D-09 XBig12= 1.26D+00 1.88D-01. 75 vectors produced by pass 3 Test12= 5.75D-15 1.28D-09 XBig12= 3.68D-04 2.51D-03. 47 vectors produced by pass 4 Test12= 5.75D-15 1.28D-09 XBig12= 3.83D-08 2.09D-05. 5 vectors produced by pass 5 Test12= 5.75D-15 1.28D-09 XBig12= 2.36D-12 1.85D-07. 1 vectors produced by pass 6 Test12= 5.75D-15 1.28D-09 XBig12= 6.42D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-15 Solved reduced A of dimension 353 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.064 3.987 123.756 0.038 0.098 62.251 465.788 37.625 237.312 0.108 0.225 96.465 (Enter /mnt/data/applications/G09/g09/l716.exe) PT928S Thu Jun 8 23:37:52 2017 -18.73267 -14.04007 -9.95784 -9.95720 -9.94279 -9.94200 -9.92398 -9.90382 -9.90242 -9.90210 -9.89828 -9.89616 -0.92002 -0.88233 -0.77593 -0.70692 -0.68990 -0.67458 -0.62482 -0.62192 -0.55552 -0.53251 -0.49881 -0.47787 -0.45216 -0.42805 -0.42303 -0.39806 -0.39615 -0.37843 -0.37753 -0.37578 -0.36608 -0.35050 -0.34660 -0.33979 -0.33272 -0.32126 -0.31078 -0.29433 -0.24995 -0.22258 -0.18080 -0.17657 -0.07678 -0.03404 0.01596 0.05779 0.07034 0.08359 0.09239 0.09581 0.11504 0.12272 0.12759 0.12923 0.13731 0.14595 0.15346 0.15930 0.16545 0.17811 0.17909 0.18372 0.20534 0.21307 0.22484 0.24239 0.24590 0.24690 0.27793 0.29072 0.29216 0.30317 0.31238 0.31799 0.32277 0.32560 0.33832 0.35099 0.36374 0.37085 0.37248 0.38837 0.39806 0.40600 0.40946 0.41745 0.42633 0.43337 0.44217 0.46384 0.46816 0.49453 0.51869 0.53717 0.55041 0.58497 0.59536 0.63557 0.64844 0.65964 0.70832 0.72527 0.74365 0.74667 0.76570 0.81855 0.83501 0.86913 0.90417 0.90730 0.93232 0.97748 1.00299 1.01812 1.02757 1.04253 1.07197 1.08608 1.09165 1.09444 1.10625 1.12864 1.13477 1.17421 1.18909 1.24932 1.31011 1.32962 1.36143 1.45261 1.53953 1.70263 22.28776 22.51376 22.53277 22.55838 22.58761 22.59328 22.63460 22.68550 22.74799 22.79893 31.53611 41.56207 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 O N C C C C C C C C C C H H H H H H H H H H H H H -0.239219 -0.154049 0.432351 0.381880 -0.563608 0.243833 -0.365446 -0.382063 -0.643387 -0.645241 -0.838895 -0.251290 0.240624 0.241934 0.267982 0.240488 0.218513 0.239908 0.220734 0.238403 0.239209 0.226854 0.236511 0.236552 0.177423 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.239219 -0.154049 0.432351 0.381880 -0.322984 0.243833 -0.123512 -0.114081 0.055522 0.053105 -0.138978 -0.073867 0.00000 2.72328570e+00 1.07379597e+00 1.88138888e-03 2.08064058e+02 3.98715469e+00 1.23756313e+02 3.77618742e-02 9.76870294e-02 6.22506092e+01 -12.9546 -8.0243 -0.0008 -0.0007 0.0006 8.7392 65.9250 79.4003 116.6135 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 65.7809 79.2943 116.5950 136.8868 164.0407 167.2289 170.5875 205.5306 234.6420 256.3950 320.2214 338.8490 347.4251 457.0083 459.8452 494.8366 542.7032 586.4424 601.7081 687.7433 732.6987 797.3534 820.5906 853.5295 873.6999 955.7712 957.9861 995.4389 1013.5973 1042.1913 1056.9999 1105.2054 1105.9776 1112.4747 1156.8136 1203.2022 1248.7000 1257.3696 1287.1011 1363.3746 1372.1754 1396.8309 1404.5707 1431.6344 1445.7756 1462.4091 1466.0757 1472.2374 1478.2542 1480.1701 1492.7934 1501.9684 1523.1695 1544.8709 1586.9704 1633.1275 2891.7345 2948.4987 2956.1733 2981.4233 3016.7573 3021.3339 3060.8497 3084.4508 3100.0845 3110.4487 3138.1443 3150.5937 3169.1961 3.2752 3.1732 1.4943 1.2455 1.9573 4.2991 1.3714 1.6102 3.6156 2.3677 4.1660 3.2713 3.2394 3.7745 2.7383 3.8388 4.0374 3.0951 4.4292 5.5996 2.6079 4.6295 1.4062 1.6205 4.9948 2.2481 1.6131 1.4488 1.6018 1.5860 1.5129 2.1223 1.2872 1.3279 1.4797 1.7739 2.2235 3.2229 1.6352 3.1570 2.1072 1.3774 1.8219 1.2606 1.8575 1.3201 1.0398 1.0465 1.0464 1.2480 1.2046 1.2383 2.2505 6.2722 5.2414 6.3449 1.0839 1.0368 1.0391 1.0373 1.1001 1.1024 1.0975 1.0987 1.0967 1.0947 1.0885 1.0898 1.0944 0.0083 0.0118 0.0120 0.0138 0.0310 0.0708 0.0235 0.0401 0.1173 0.0917 0.2517 0.2213 0.2304 0.4645 0.3412 0.5538 0.7006 0.6271 0.9448 1.5605 0.8249 1.7341 0.5579 0.6956 2.2464 1.2100 0.8722 0.8459 0.9696 1.0150 0.9959 1.5273 0.9277 0.9683 1.1667 1.5130 2.0427 3.0021 1.5961 3.4575 2.3376 1.5834 2.1177 1.5223 2.2876 1.6634 1.3168 1.3364 1.3472 1.6110 1.5816 1.6459 3.0763 8.8197 7.7774 9.9705 5.3401 5.3105 5.3504 5.4325 5.8989 5.9289 6.0582 6.1588 6.2102 6.2401 6.3159 6.3738 6.4762 0.1831 0.3750 5.0700 5.8763 4.6632 3.1686 0.2812 0.3619 2.4481 1.3718 1.8481 9.3396 1.6849 3.0308 9.7738 8.5507 1.0869 1.5055 9.2379 5.7016 1.2494 28.5441 32.3425 32.2186 2.3147 6.9710 3.4696 3.7331 3.5633 6.9535 25.3213 42.3805 2.9863 1.0606 1.2136 9.1980 32.0551 23.0144 114.7228 143.4328 98.4938 14.8315 10.3679 5.9652 2.9138 15.1833 0.3010 16.5458 19.3834 4.4308 8.0584 19.9235 242.4766 26.8562 506.4276 238.9543 125.7853 89.5322 91.9177 30.7606 17.6835 60.1087 16.7317 20.6407 4.2576 40.5878 0.4923 16.7394 15.8804 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.19 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 -0.04 0.00 0.00 -0.09 0.00 0.00 -0.06 0.00 0.00 -0.12 0.00 0.00 0.30 0.00 0.00 -0.13 0.00 0.00 0.07 0.00 0.00 -0.11 0.00 0.00 -0.09 0.00 0.00 -0.04 0.07 -0.07 -0.15 0.00 -0.01 -0.19 -0.07 0.06 -0.15 0.01 0.00 0.55 -0.22 -0.09 0.31 0.22 0.09 0.30 0.00 0.00 -0.21 -0.03 -0.06 -0.12 0.03 0.06 -0.12 0.00 0.00 0.06 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 0.10 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.20 0.00 0.00 0.18 0.00 0.00 -0.27 0.00 0.00 0.03 0.00 0.00 -0.08 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.29 0.00 0.00 0.23 0.25 -0.06 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