Gaussian 09 GINC-KIMIK2034 CBGUSER 000149981 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.13779999999997 0 1 AuxInfo=1/0/N:14,13,12,10,11,8,7,9,5,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:23NN2N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1s3;s2s4;s1s2;s1;s5;s3;s6;s8s9;s7;s10s12;s9;s7;s8;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26346.inp" -scrdir="/scratch/" chk=000149981.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 000149981 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 2 3 3 4 5 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 14 4 6 7 5 6 4 9 5 8 10 12 15 11 16 11 14 13 17 18 13 19 20 21 22 23 1.3741 1.3949 1.3933 1.3728 1.3185 1.346 1.3544 1.3888 1.4011 1.4262 1.3428 1.0832 1.394 1.0844 1.3902 1.4956 1.3467 1.0844 1.0857 1.4537 1.0831 1.0846 1.0948 1.0947 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 5 4 1 1 3 2 2 4 1 1 2 1 1 12 5 5 11 3 3 11 6 6 13 8 8 9 7 7 13 10 10 12 9 9 9 21 21 22 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 6 7 7 6 9 3 5 5 4 8 8 2 10 10 12 15 15 11 16 16 11 14 14 13 17 17 9 18 18 13 19 19 12 20 20 21 22 23 22 23 23 106.6034 129.9526 123.444 105.4748 112.6167 127.4059 105.4266 127.1676 110.9027 131.1605 117.9368 111.5926 117.0017 131.4058 119.1059 118.1634 122.7308 117.3526 121.6142 121.0332 126.0269 115.6634 118.3098 119.7554 119.3792 120.8654 118.8995 119.8376 121.2629 119.1363 121.8699 118.9938 121.5567 120.7584 117.6849 110.3275 110.3384 111.096 109.1355 107.9355 107.9297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 6 6 7 7 4 4 7 7 4 4 6 6 6 6 5 5 9 9 4 4 1 1 3 3 2 2 4 4 1 1 2 2 1 1 15 15 5 5 16 16 3 3 14 14 3 3 3 11 11 11 6 6 17 17 7 7 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 4 4 4 4 6 6 6 6 7 7 7 7 5 5 6 6 4 4 9 9 5 5 5 5 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 13 13 3 5 3 5 2 10 2 10 12 15 12 15 4 8 1 10 1 5 11 14 2 8 2 8 11 16 11 16 13 17 13 17 13 19 13 19 9 18 9 18 8 18 8 18 21 22 23 21 22 23 12 20 12 20 10 20 10 20 179.9882 -0.03 -0.0215 179.9603 0.0254 -179.9899 -179.9657 0.0189 -179.9893 0.0042 -0.0005 179.9931 -0.0107 -179.9874 -0.0091 -179.9909 -179.9969 0.0251 -0.0298 179.9574 0.026 -179.9939 -179.9921 -0.012 179.9761 -0.0162 0.0008 -179.9915 -0.0142 179.9827 179.9668 -0.0363 -0.0218 179.9989 179.9849 0.0056 -0.0052 -179.991 179.9871 0.0013 0.0216 -179.9928 -179.9653 0.0203 -119.6272 119.6999 0.0364 60.3611 -60.3118 -179.9753 -0.0076 -179.9988 179.9956 0.0043 0.0265 -179.982 -179.9937 -0.0021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 138 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4911 LenP2D= 17251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.60D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00824 0.01604 0.01735 0.01878 0.01962 0.01969 0.02047 0.02116 0.02137 0.02140 0.02151 0.02193 0.02205 0.02262 0.02300 0.02321 0.02413 0.02520 0.07238 0.07372 0.14073 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16092 0.16311 0.21971 0.22585 0.22682 0.23152 0.24553 0.24972 0.25000 0.25074 0.26238 0.32688 0.33613 0.34270 0.34286 0.34378 0.35381 0.35449 0.35469 0.35524 0.35617 0.35743 0.39276 0.39382 0.42847 0.43250 0.44150 0.46358 0.47016 0.49065 0.50339 0.52159 0.53415 0.53871 0.57607 0.59370 RFO step: Lambda=-6.54402605D-05 EMin= 8.24246766D-03 1 2 3 0.00192854 0.00000645 0.00000000 0.00000502 0.00000055 0.00000055 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.65492 2.72653 2.62149 2.65055 2.56640 2.55627 2.58395 2.71869 2.67752 2.70257 2.61524 2.06467 2.66241 2.06734 2.71558 2.86333 2.63149 2.06519 2.06968 2.73196 2.06497 2.06911 2.09099 2.09099 2.08152 1.85146 2.27721 2.15452 1.82287 2.00152 2.21468 1.83638 2.23213 1.95122 2.29866 2.03331 1.96285 2.04288 2.27745 2.07103 2.02456 2.18759 2.04063 2.11307 2.12948 2.13189 2.04565 2.10565 2.08732 2.05696 2.13891 2.12689 2.09067 2.06563 2.09649 2.08872 2.09798 2.11412 2.09621 2.07285 1.94118 1.94125 1.91616 1.87325 1.89525 1.89529 3.14159 0.00012 -0.00020 3.14152 -0.00011 3.14152 -3.14153 0.00011 -3.14148 0.00016 -0.00011 3.14153 0.00003 3.14156 0.00005 -3.14159 -3.14155 -0.00011 0.00007 -3.14155 -0.00009 3.14154 -3.14156 0.00007 -3.14154 -0.00002 0.00000 3.14151 -0.00007 3.14150 3.14158 -0.00004 0.00008 -3.14158 -3.14157 -0.00005 -0.00002 3.14151 -3.14154 -0.00001 -0.00001 -3.14155 -3.14157 0.00008 -2.09750 2.09867 0.00054 1.04406 -1.04296 -3.14109 0.00004 -3.14159 -3.14153 0.00003 -0.00004 3.14158 -3.14157 0.00006 0.00070 0.00052 -0.00121 -0.00083 0.00118 -0.00156 0.00046 -0.00097 0.00051 -0.00147 0.00099 -0.00017 -0.00083 -0.00021 -0.00049 -0.00045 0.00087 -0.00022 -0.00009 -0.00215 -0.00010 -0.00021 -0.00018 -0.00018 -0.00036 -0.00002 0.00052 -0.00050 0.00048 0.00084 -0.00021 0.00019 0.00002 0.00026 0.00021 -0.00047 -0.00091 0.00031 0.00060 0.00020 0.00009 -0.00030 0.00049 -0.00020 -0.00029 -0.00076 0.00032 0.00044 -0.00001 0.00015 -0.00014 -0.00011 0.00047 -0.00036 0.00005 -0.00073 0.00067 -0.00006 -0.00055 0.00061 0.00021 0.00021 -0.00007 -0.00029 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00107 0.00288 -0.00193 0.00098 0.00227 -0.00238 -0.00033 0.00177 0.00041 -0.00231 0.00168 0.00037 -0.00165 0.00020 0.00152 -0.00217 0.00207 0.00025 0.00097 -0.00353 0.00046 0.00019 0.00046 0.00046 0.00033 -0.00070 0.00077 -0.00007 -0.00143 -0.00027 -0.00156 -0.00009 0.00165 0.00136 0.00005 -0.00141 0.00086 -0.00001 -0.00086 -0.00063 -0.00142 0.00205 -0.00016 0.00010 0.00006 -0.00092 -0.00043 0.00135 -0.00026 -0.00119 0.00145 0.00110 0.00099 -0.00209 0.00082 -0.00302 0.00220 0.00015 -0.00175 0.00160 -0.00012 -0.00014 -0.00196 -0.00107 0.00171 0.00172 0.00002 0.00005 0.00003 0.00006 -0.00004 -0.00002 -0.00005 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00005 0.00005 0.00007 -0.00004 0.00000 -0.00001 0.00002 0.00004 0.00003 0.00000 -0.00001 0.00003 0.00004 0.00006 0.00006 0.00005 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00004 -0.00001 -0.00006 -0.00003 -0.00077 0.00075 -0.00001 -0.00075 0.00078 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00005 -0.00004 -0.00001 0.00000 0.00139 0.00055 -0.00179 -0.00240 0.00147 -0.00162 0.00149 -0.00341 0.00123 -0.00247 0.00153 -0.00068 -0.00061 -0.00067 -0.00137 0.00022 0.00113 -0.00076 -0.00082 -0.00442 -0.00048 -0.00067 -0.00074 -0.00075 -0.00137 0.00086 0.00159 -0.00244 0.00301 0.00409 0.00074 0.00044 -0.00118 -0.00049 0.00197 -0.00148 -0.00382 0.00116 0.00266 0.00156 0.00147 -0.00304 0.00251 -0.00105 -0.00146 -0.00336 0.00197 0.00139 0.00028 0.00156 -0.00184 -0.00057 0.00252 -0.00195 -0.00013 -0.00354 0.00367 -0.00043 -0.00303 0.00346 0.00169 0.00163 0.00092 -0.00224 -0.00109 -0.00109 -0.00005 -0.00024 0.00013 -0.00006 0.00022 0.00010 0.00006 -0.00006 -0.00010 -0.00016 0.00010 0.00005 -0.00006 0.00005 -0.00010 0.00004 -0.00006 0.00017 -0.00015 -0.00018 0.00019 0.00010 0.00000 -0.00009 -0.00013 0.00001 -0.00002 0.00012 0.00004 0.00008 -0.00011 -0.00007 -0.00012 -0.00001 -0.00007 0.00004 0.00003 0.00014 -0.00011 0.00000 0.00006 -0.00005 0.00009 -0.00002 -0.00033 0.00029 0.00000 -0.00036 0.00026 -0.00003 -0.00007 0.00001 -0.00011 -0.00003 0.00011 0.00003 0.00000 -0.00007 0.00247 0.00343 -0.00372 -0.00142 0.00374 -0.00401 0.00116 -0.00164 0.00165 -0.00478 0.00322 -0.00031 -0.00226 -0.00047 0.00015 -0.00195 0.00319 -0.00051 0.00014 -0.00795 -0.00002 -0.00048 -0.00029 -0.00029 -0.00104 0.00016 0.00235 -0.00251 0.00158 0.00382 -0.00082 0.00035 0.00047 0.00086 0.00202 -0.00289 -0.00296 0.00116 0.00180 0.00093 0.00005 -0.00099 0.00235 -0.00095 -0.00140 -0.00428 0.00154 0.00274 0.00002 0.00037 -0.00039 0.00053 0.00351 -0.00404 0.00069 -0.00657 0.00587 -0.00028 -0.00478 0.00506 0.00156 0.00149 -0.00104 -0.00331 0.00062 0.00062 -0.00003 -0.00019 0.00016 0.00000 0.00018 0.00008 0.00001 -0.00009 -0.00012 -0.00016 0.00010 0.00006 -0.00004 0.00002 -0.00008 0.00003 -0.00007 0.00012 -0.00010 -0.00011 0.00015 0.00010 -0.00001 -0.00007 -0.00009 0.00003 -0.00002 0.00011 0.00007 0.00012 -0.00005 0.00000 -0.00008 -0.00001 -0.00004 0.00003 0.00004 0.00012 -0.00009 0.00000 0.00002 -0.00006 0.00003 -0.00005 -0.00110 0.00104 -0.00001 -0.00111 0.00103 -0.00002 -0.00005 0.00001 -0.00010 -0.00004 0.00006 0.00000 -0.00001 -0.00007 2.65738 2.72996 2.61777 2.64913 2.57014 2.55227 2.58512 2.71704 2.67917 2.69780 2.61846 2.06435 2.66015 2.06687 2.71573 2.86138 2.63468 2.06468 2.06982 2.72401 2.06495 2.06863 2.09071 2.09069 2.08048 1.85162 2.27956 2.15201 1.82446 2.00533 2.21386 1.83673 2.23260 1.95208 2.30068 2.03042 1.95989 2.04404 2.27925 2.07197 2.02461 2.18661 2.04298 2.11212 2.12808 2.12761 2.04719 2.10838 2.08733 2.05733 2.13852 2.12743 2.09418 2.06158 2.09718 2.08215 2.10385 2.11384 2.09143 2.07791 1.94275 1.94275 1.91512 1.86994 1.89587 1.89591 3.14156 -0.00007 -0.00003 3.14152 0.00007 -3.14158 -3.14152 0.00001 3.14158 0.00001 -0.00001 -3.14159 -0.00002 3.14159 -0.00003 -3.14156 3.14156 0.00002 -0.00002 3.14153 0.00006 -3.14155 -3.14158 0.00001 3.14156 0.00001 -0.00002 -3.14157 0.00000 -3.14157 3.14153 -0.00004 0.00000 -3.14159 3.14157 -0.00002 0.00002 -3.14155 3.14156 -0.00001 0.00001 3.14157 -3.14154 0.00003 -2.09859 2.09971 0.00053 1.04295 -1.04192 -3.14111 -0.00001 -3.14158 3.14155 -0.00001 0.00002 3.14158 -3.14158 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002151 0.000449 0.008551 0.001929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.800732e-05 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 2 2 3 3 4 5 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 14 4 6 7 5 6 4 9 5 8 10 12 15 11 16 11 14 13 17 18 13 19 20 21 22 23 1.4049 1.4428 1.3872 1.4026 1.3581 1.3527 1.3674 1.4387 1.4169 1.4301 1.3839 1.0926 1.4089 1.094 1.437 1.5152 1.3925 1.0929 1.0952 1.4457 1.0927 1.0949 1.1065 1.1065 1.1015 -DE/DX = 0.0007|-DE/DX = 0.0005|-DE/DX = -0.0012|-DE/DX = -0.0008|-DE/DX = 0.0012|-DE/DX = -0.0016|-DE/DX = 0.0005|-DE/DX = -0.001|-DE/DX = 0.0005|-DE/DX = -0.0015|-DE/DX = 0.001|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0009|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0022|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004 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 4 4 6 5 4 1 1 3 2 2 4 1 1 2 1 1 12 5 5 11 3 3 11 6 6 13 8 8 9 7 7 13 10 10 12 9 9 9 21 21 22 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 6 7 7 6 9 3 5 5 4 8 8 2 10 10 12 15 15 11 16 16 11 14 14 13 17 17 9 18 18 13 19 19 12 20 20 21 22 23 22 23 23 106.0806 130.4744 123.445 104.443 114.6784 126.8916 105.2168 127.8916 111.7965 131.7035 116.5 112.463 117.0486 130.4884 118.6616 115.9986 125.3398 116.9197 121.0703 122.01 122.1484 117.2069 120.6447 119.5945 117.8549 122.5506 121.8619 119.7865 118.3517 120.12 119.6746 120.2054 121.1303 120.1039 118.7657 111.2216 111.2257 109.788 107.329 108.5899 108.5921 -DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0009|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 6 6 7 7 4 4 7 7 4 4 6 6 6 6 5 5 9 9 4 4 1 1 3 3 2 2 4 4 1 1 2 2 1 1 15 15 5 5 16 16 3 3 14 14 3 3 3 11 11 11 6 6 17 17 7 7 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 4 4 4 4 6 6 6 6 7 7 7 7 5 5 6 6 4 4 9 9 5 5 5 5 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 13 3 5 3 5 2 10 2 10 12 15 12 15 4 8 1 10 1 5 11 14 2 8 2 8 11 16 11 16 13 17 13 17 13 19 13 19 9 18 9 18 8 18 8 18 21 22 23 21 22 23 12 20 12 20 10 20 10 179.9999 0.0068 -0.0113 179.9957 -0.0065 -180.0041 -179.9963 0.006 180.0065 0.0094 -0.0063 -180.0034 0.0015 179.9983 0.003 -179.9997 180.0023 -0.0062 0.0042 180.0022 -0.0054 -180.0028 -179.9984 0.0043 180.0031 -0.0011 -0.0002 -180.0045 -0.0038 -180.005 179.999 -0.0022 0.0043 -179.9993 180.0011 -0.0026 -0.0012 -180.0046 180.0031 -0.0003 -0.0009 180.0025 -179.9987 0.0046 -120.1778 120.2451 0.031 59.8202 -59.757 -179.9711 0.0022 -179.9998 180.0035 0.0015 -0.0025 179.9995 -179.9987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13779999999997 AuxInfo=1/0/N:14,13,12,10,11,8,7,9,5,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:23NN2N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1s3;s2s4;s1s2;s1;s5;s3;s6;s8s9;s7;s10s12;s9;s7;s8;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.244552 0.000000 2.438642 3.576578 0.000000 1.374136 2.274623 1.345981 0.000000 2.198283 1.372789 2.449345 1.388844 0.000000 1.394940 1.318507 3.535338 2.220261 2.142171 0.000000 1.393285 3.566134 3.086466 2.507664 3.571205 2.455477 0.000000 3.518245 2.525772 2.863202 2.390668 1.401104 3.523280 4.836840 0.000000 3.575285 4.058262 1.354435 2.246846 2.709722 4.410662 4.409517 2.397669 0.000000 2.405454 2.501941 4.799823 3.553167 3.554088 1.426153 2.812385 4.912975 5.787017 0.000000 4.045579 3.719444 2.445795 2.692289 2.387701 4.469359 5.166898 1.393997 1.390157 5.895463 0.000000 2.358943 4.115199 4.412617 3.679170 4.505468 2.815271 1.342837 5.864752 5.715615 2.444551 6.371392 0.000000 2.728844 3.668493 5.128775 4.083137 4.480658 2.398734 2.411892 5.880694 6.304112 1.346707 6.674638 1.453669 0.000000 4.843682 5.550589 2.413684 3.613873 4.205314 5.826558 5.424738 3.758601 1.495593 7.161887 2.478169 6.766602 7.542374 0.000000 2.130525 4.373393 2.864450 2.788676 4.078585 3.411212 1.083177 5.175134 4.214290 3.894433 5.216454 2.132929 3.421456 4.967179 0.000000 4.373568 2.875177 3.947577 3.389686 2.175287 4.087416 5.741860 1.084392 3.390602 5.375775 2.162808 6.662396 6.486139 4.638745 6.174886 0.000000 3.391521 2.830542 5.700301 4.394377 4.102672 2.174239 3.896802 5.355386 6.569583 1.084421 6.490308 3.435518 2.118495 7.998816 4.978794 5.620555 0.000000 5.130856 4.649331 3.414431 3.777438 3.380186 5.502831 6.242814 2.151314 2.162865 6.925653 1.085744 7.456215 7.746291 2.691098 6.245312 2.493275 7.463166 0.000000 3.359800 5.198140 5.168556 4.612943 5.542191 3.897592 2.124195 6.877865 6.510431 3.404359 7.287959 1.083111 2.193772 7.424219 2.500390 7.710356 4.304692 8.365812 0.000000 3.812712 4.598971 6.201927 5.167503 5.515789 3.393767 3.372063 6.910147 7.387940 2.117570 7.746580 2.180527 1.084638 8.614348 4.298831 7.458838 2.457743 8.813909 2.482636 0.000000 5.492690 6.044538 3.138038 4.246124 4.698828 6.407246 6.111921 4.094666 2.138435 7.755669 2.781398 7.440657 8.180954 1.094773 5.672011 4.860598 8.555771 2.732877 8.104957 9.251328 0.000000 5.493648 6.045473 3.138551 4.246928 4.699477 6.408366 6.112746 4.094913 2.138529 7.756922 2.781202 7.441566 8.182135 1.094717 5.672590 4.860776 8.557147 2.732186 8.105776 9.252576 1.784001 0.000000 4.855831 5.977962 2.484305 3.822518 4.711644 6.018698 5.153207 4.544617 2.148204 7.252631 3.397012 6.482685 7.436895 1.095017 4.504051 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15914 0.83094 0.83667 0.69595 1.01181 1.01361 1.10429 0.09425 0.07941 0.40313 1.15965 0.83037 0.87913 0.74074 0.91043 1.13960 0.91331 -0.13015 0.26761 0.29262 1.15972 0.83032 0.88615 0.73941 0.93308 1.14291 0.86798 -0.11271 0.28228 0.28056 1.17414 0.81390 0.76669 0.24199 0.83728 0.94355 0.86861 -0.02668 0.20457 0.20724 1.17422 0.81394 0.76502 0.32369 0.92258 0.90269 0.83200 -0.13956 0.13826 0.21986 1.17432 0.81397 0.77816 0.27865 0.95154 0.80532 0.84273 -0.10455 0.12867 0.20037 1.17431 0.81419 0.76251 0.43952 0.94451 0.87786 0.79899 0.02326 0.13571 0.20632 1.17437 0.81402 0.75571 0.54870 0.92507 0.96349 0.73495 0.01612 0.15101 0.21581 1.17437 0.81403 0.76838 0.34264 0.87811 0.93520 0.76493 -0.10934 0.05067 0.21361 1.17430 0.81407 0.75391 0.51868 0.91122 0.96942 0.77466 0.09969 0.08680 0.21979 1.17431 0.81407 0.75250 0.50442 0.94661 0.92061 0.78575 0.17843 -0.03067 0.24787 1.17431 0.81416 0.74826 0.52954 0.92964 0.93152 0.78862 0.00828 0.08481 0.24595 1.17438 0.81412 0.75796 0.50603 0.95425 0.91553 0.75489 0.14433 -0.08777 0.24290 1.17415 0.81427 0.72682 0.70968 0.91031 0.91868 0.92611 0.19089 0.22415 0.20660 0.51306 0.20177 0.51708 0.22227 0.51436 0.21899 0.51741 0.23146 0.51638 0.24549 0.51923 0.23588 0.51223 0.25956 0.51226 0.25953 0.51084 0.23800 -0.3917 1.6629 -0.0003 1.7084 -60.7128 -81.6727 -84.0881 -5.9733 -0.0002 0.0025 14.7784 -6.1815 -8.5969 -5.9733 -0.0002 0.0025 -24.2770 9.1283 0.0000 -6.8943 -4.7384 -0.0089 1.4208 -2.3710 0.0099 -0.0143 -2457.6590 -813.9983 -95.0824 -39.2253 0.0555 -72.8130 0.0226 -0.0068 -0.0036 -543.3743 -519.0657 -165.9222 0.0353 0.0071 3.4718 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13779999999997 AuxInfo=1/0/N:14,13,12,10,11,8,7,9,5,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:23NN2N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1s3;s2s4;s1s2;s1;s5;s3;s6;s8s9;s7;s10s12;s9;s7;s8;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328837 0.000000 2.466856 3.660861 0.000000 1.404923 2.352788 1.352722 0.000000 2.259335 1.402611 2.508009 1.438667 0.000000 1.442819 1.358080 3.597060 2.275627 2.182179 0.000000 1.387232 3.640476 3.117543 2.535426 3.628927 2.492462 0.000000 3.582666 2.572765 2.908594 2.428249 1.416882 3.582562 4.897701 0.000000 3.640712 4.184349 1.367369 2.290005 2.809262 4.513799 4.461589 2.487462 0.000000 2.450245 2.532164 4.865684 3.611858 3.596362 1.430140 2.860084 4.975696 5.891156 0.000000 4.081716 3.772669 2.454767 2.696854 2.408332 4.519502 5.200474 1.408886 1.437024 5.949614 0.000000 2.383547 4.188069 4.482772 3.740526 4.579158 2.846220 1.383926 5.949323 5.808505 2.471983 6.437379 0.000000 2.774957 3.745956 5.205535 4.157715 4.560260 2.439563 2.452194 5.976847 6.415667 1.392525 6.752673 1.445691 0.000000 4.923821 5.696458 2.461724 3.678292 4.324454 5.947957 5.491574 3.869312 1.515210 7.283426 2.565266 6.874612 7.666115 0.000000 2.108768 4.435160 2.853111 2.779461 4.113157 3.443986 1.092574 5.203829 4.211980 3.949504 5.211440 2.204126 3.478811 4.980762 0.000000 4.450911 2.916681 4.002536 3.439607 2.191870 4.153509 5.813959 1.093989 3.487468 5.445565 2.194485 6.754936 6.593029 4.758543 6.215612 0.000000 3.436831 2.823338 5.757886 4.443605 4.119498 2.167980 3.952658 5.394108 6.665404 1.092853 6.527289 3.478725 2.184278 8.113517 5.041233 5.663499 0.000000 5.176903 4.713968 3.421812 3.790602 3.410630 5.566626 6.282863 2.171995 2.181597 6.993883 1.095228 7.530851 7.836862 2.750514 6.242169 2.532952 7.514960 0.000000 3.376981 5.279861 5.220771 4.663502 5.616477 3.938876 2.146318 6.959605 6.580907 3.455031 7.343736 1.092733 2.207632 7.503772 2.557543 7.803349 4.379550 8.428246 0.000000 3.869385 4.673677 6.290753 5.252029 5.599511 3.436787 3.430069 7.011655 7.509976 2.160438 7.832986 2.193715 1.094927 8.749031 4.380827 7.569476 2.529844 8.913075 2.522404 0.000000 5.595073 6.209194 3.203138 4.330195 4.834446 6.550388 6.199976 4.220371 2.175772 7.899744 2.885012 7.570054 8.327973 1.106506 5.706031 4.995779 8.692588 2.807614 8.205656 9.409243 0.000000 5.595539 6.209307 3.203577 4.330509 4.834517 6.550691 6.200586 4.220155 2.175822 7.900108 2.884653 7.570666 8.328469 1.106503 5.706739 4.995405 8.692883 2.806857 8.206336 9.409754 1.782715 0.000000 4.907132 6.103918 2.519690 3.866545 4.813962 6.114493 5.194304 4.640748 2.153879 7.347698 3.468862 6.564463 7.529042 1.101493 4.497500 5.619112 8.269855 3.813523 7.055000 8.580474 1.792969 1.792991 0.000000 1.7547033 0.4878359 0.3826391 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4890 LenP2D= 17126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.04D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -587.819438488711 -587.824854098289 -0.005415609578 -587.976884119288 -0.152030020999 -587.994527521571 -0.017643402283 -588.031943017950 -0.037415496379 -588.035930536667 -0.003987518717 -588.036257178622 -0.000326641954 -588.036276655335 -0.000019476713 -588.036279371691 -0.000002716356 -588.036217730136 0.000061641555 -588.036217795687 -0.000000065551 -588.036217904185 -0.000000108498 -588.036217952606 -0.000000048421 -588.036217955288 -0.000000002682 -588.036217955395 -0.000000000106 -588.036217955429 -0.000000000034 -588.036217955443 -0.000000000014 -588.036217955 17 5.862693450992e+02 -3.003237303680e+03 1.011069691390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54100787e-01 6.54252405e-01 -1.15078967e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.011808382 0.040775974 -0.000020330 0.001974147 -0.045851832 -0.000004942 -0.005978511 0.000706654 -0.000032707 0.012276738 0.030143301 0.000070410 0.011987943 -0.026998624 -0.000045489 -0.030785183 -0.001913403 0.000031683 0.030710277 0.004099739 0.000005930 0.005883397 -0.012802137 0.000008480 0.013633182 0.040102448 0.000003217 0.012868988 -0.031704643 -0.000024960 -0.005174685 -0.027162694 -0.000004636 -0.036805806 -0.014233184 -0.000039924 -0.018208499 0.038993948 0.000036749 0.002415261 0.008257384 -0.000006105 0.008229898 0.002266463 0.000001919 -0.001185502 -0.006901465 0.000005869 0.000880948 -0.006755063 0.000000361 0.005595506 0.001405876 0.000000266 -0.001040733 0.006650583 0.000006290 -0.007042851 -0.001287279 -0.000001875 0.007079478 -0.000483612 -0.004010958 0.007107654 -0.000499446 0.004027650 -0.002613266 0.003191013 -0.000006896 0.045851832 0.015059242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -588.051793228416 -588.052022281991 -0.000229053576 -588.051961380655 0.000060901336 -588.052052414723 -0.000091034068 -588.052054910621 -0.000002495898 -588.051980887186 0.000074023435 -588.051980189699 0.000000697487 -588.051981150676 -0.000000960978 -588.051981143263 0.000000007414 -588.051981163541 -0.000000020279 -588.051981164142 -0.000000000600 -588.051981164179 -0.000000000037 -588.051981164174 0.000000000004 -588.051981164 13 5.852254890734e+02 -2.974845511754e+03 9.975339429186e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.081855 -14.008213 -13.990717 -9.979051 -9.970888 -9.963711 -9.951313 -9.939778 -9.930802 -9.926910 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0.76691 0.38041 0.86388 0.91387 0.76085 -0.09898 0.04440 0.21699 1.17435 0.81412 0.75282 0.54564 0.90021 0.95634 0.76884 0.08413 0.08839 0.23006 1.17438 0.81410 0.75262 0.52914 0.93836 0.90357 0.77403 0.16957 -0.03291 0.25546 1.17434 0.81421 0.74866 0.53761 0.91152 0.93023 0.78590 0.00661 0.07857 0.25354 1.17442 0.81417 0.75787 0.51950 0.94573 0.90464 0.74861 0.14120 -0.07796 0.24783 1.17419 0.81431 0.72486 0.72304 0.90277 0.90978 0.92182 0.19063 0.21937 0.21062 0.50863 0.21239 0.51203 0.23143 0.51000 0.22836 0.51421 0.25132 0.51232 0.25534 0.51402 0.24610 0.50709 0.26353 0.50710 0.26354 0.50753 0.24266 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 N N N C C C C C C C C C C C H H H H H H H H H -0.252578 -0.048906 -0.025782 -0.015180 0.059102 0.183666 -0.185413 -0.288622 0.163151 -0.314898 -0.278340 -0.241185 -0.176010 -0.791390 0.278981 0.256537 0.261642 0.234465 0.232332 0.239878 0.229379 0.229362 0.249808 0.00000 -9.38090669e-02 7.15785972e-01 2.12217690e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2384 1.8193 0.0001 1.8349 -60.0354 -81.4414 -85.0488 -5.3425 -0.0009 -0.0001 15.4732 -5.9329 -9.5403 -5.3425 -0.0009 -0.0001 -19.6453 11.6207 0.0228 -4.8171 -1.6008 0.0096 2.2316 -1.5885 0.0088 -0.0010 -2502.9441 -849.7232 -97.2352 -29.2861 0.0508 -77.6224 0.0169 0.0643 0.0118 -558.5814 -537.6824 -173.7062 -0.0022 0.0225 2.5181 0 -588.0519812 8.075E-9 0.001025 11.5039273,-4.4109533,-7.092974,-3.9720182,-0.000671,-0.0000714 C01 [X(C11H9N3)] -0.0938091 0.715786 0.0000212 @ -0.000115672 0.001925108 0.000019103 0.002024982 0.000192982 0.000000828 -0.001652241 -0.001787306 0.000007340 0.001904006 -0.000140513 -0.000019781 -0.001627673 0.000101188 0.000006128 -0.003616732 0.000028562 -0.000009823 0.001506745 -0.001054508 -0.000007129 0.000913139 0.001031012 0.000003997 0.001627090 0.000480802 0.000000532 0.001834384 -0.000970156 -0.000000737 -0.000909861 -0.000974576 0.000003817 -0.002582302 -0.002358148 0.000006892 0.000402026 0.003290008 -0.000004729 -0.000608700 -0.000107319 -0.000003076 -0.000254757 -0.000045833 0.000000552 0.000007129 0.000211454 -0.000002410 -0.000028416 0.000255730 0.000002590 0.000033082 0.000413047 -0.000002348 0.000622453 0.000283082 -0.000000928 0.000228154 -0.000555954 0.000000069 0.000089058 0.000062377 0.000279178 0.000084766 0.000059811 -0.000279643 0.000119339 -0.000340849 -0.000000421 174.13779999999997 AuxInfo=1/0/N:14,13,12,10,11,8,7,9,5,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:23NN2N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1s3;s2s4;s1s2;s1;s5;s3;s6;s8s9;s7;s10s12;s9;s7;s8;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000149981 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H9N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 174.13779999999997 0 1 AuxInfo=1/0/N:14,13,12,10,11,8,7,9,5,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:23NN2N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1s3;s2s4;s1s2;s1;s5;s3;s6;s8s9;s7;s10s12;s9;s7;s8;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26690.inp" -scrdir="/scratch/" chk=000149981-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 000149981 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.003566 0.001019 0.011518 0.002977 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.594598e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 804.0340651758 158 372 158 48 48 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 23 23 23 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 0 174.13779999999997 AuxInfo=1/0/N:14,13,12,10,11,8,7,9,5,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:23NN2N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1s3;s2s4;s1s2;s1;s5;s3;s6;s8s9;s7;s10s12;s9;s7;s8;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328837 0.000000 2.466856 3.660861 0.000000 1.404922 2.352788 1.352722 0.000000 2.259335 1.402610 2.508009 1.438667 0.000000 1.442819 1.358080 3.597060 2.275627 2.182179 0.000000 1.387233 3.640476 3.117543 2.535426 3.628927 2.492462 0.000000 3.582665 2.572765 2.908594 2.428249 1.416882 3.582562 4.897701 0.000000 3.640711 4.184348 1.367369 2.290005 2.809261 4.513799 4.461589 2.487462 0.000000 2.450246 2.532164 4.865684 3.611858 3.596362 1.430140 2.860085 4.975696 5.891156 0.000000 4.081716 3.772669 2.454768 2.696855 2.408333 4.519503 5.200475 1.408887 1.437024 5.949615 0.000000 2.383548 4.188070 4.482772 3.740526 4.579158 2.846221 1.383927 5.949324 5.808505 2.471983 6.437380 0.000000 2.774957 3.745956 5.205535 4.157715 4.560259 2.439563 2.452195 5.976847 6.415667 1.392525 6.752673 1.445691 0.000000 4.923821 5.696458 2.461724 3.678293 4.324455 5.947957 5.491574 3.869313 1.515211 7.283426 2.565267 6.874613 7.666115 0.000000 2.108769 4.435160 2.853111 2.779461 4.113158 3.443986 1.092574 5.203829 4.211980 3.949505 5.211441 2.204127 3.478811 4.980762 0.000000 4.450910 2.916680 4.002536 3.439607 2.191870 4.153508 5.813958 1.093988 3.487468 5.445564 2.194485 6.754935 6.593028 4.758544 6.215612 0.000000 3.436831 2.823339 5.757886 4.443606 4.119498 2.167981 3.952659 5.394108 6.665404 1.092853 6.527290 3.478725 2.184277 8.113518 5.041234 5.663499 0.000000 5.176903 4.713968 3.421812 3.790603 3.410631 5.566626 6.282863 2.171996 2.181597 6.993884 1.095228 7.530852 7.836863 2.750514 6.242169 2.532953 7.514960 0.000000 3.376982 5.279861 5.220771 4.663502 5.616477 3.938877 2.146318 6.959606 6.580907 3.455032 7.343736 1.092733 2.207633 7.503773 2.557543 7.803348 4.379550 8.428247 0.000000 3.869386 4.673677 6.290753 5.252029 5.599511 3.436787 3.430069 7.011655 7.509976 2.160438 7.832986 2.193715 1.094927 8.749031 4.380828 7.569475 2.529844 8.913075 2.522404 0.000000 5.595073 6.209194 3.203138 4.330196 4.834446 6.550388 6.199976 4.220372 2.175773 7.899745 2.885012 7.570055 8.327974 1.106506 5.706031 4.995779 8.692589 2.807614 8.205657 9.409244 0.000000 5.595538 6.209306 3.203577 4.330510 4.834517 6.550691 6.200585 4.220155 2.175822 7.900108 2.884653 7.570667 8.328469 1.106503 5.706739 4.995405 8.692884 2.806857 8.206336 9.409755 1.782714 0.000000 4.907132 6.103917 2.519691 3.866545 4.813962 6.114493 5.194304 4.640748 2.153879 7.347698 3.468863 6.564463 7.529042 1.101493 4.497500 5.619112 8.269855 3.813523 7.055000 8.580474 1.792969 1.792991 0.000000 C11H9N3 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 0 174.13779999999997 AuxInfo=1/0/N:14,13,12,10,11,8,7,9,5,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2/rA:23NN2N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s1s3;s2s4;s1s2;s1;s5;s3;s6;s8s9;s7;s10s12;s9;s7;s8;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.7547031 0.4878359 0.3826391 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= 5253 NPrTT= 27349 LenC2= 4890 LenP2D= 17126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.04D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -587.845916145492 -587.911904513814 -0.065988368322 -587.979923686047 -0.068019172234 -587.569432998009 0.410490688038 -588.016146382984 -0.446713384974 -588.050916266622 -0.034769883638 -588.052014756975 -0.001098490353 -588.052071208698 -0.000056451723 -588.052077593081 -0.000006384383 -588.052079627599 -0.000002034518 -588.051980514514 0.000099113085 -588.051980658748 -0.000000144234 -588.051980578979 0.000000079770 -588.051980758788 -0.000000179809 -588.051980766957 -0.000000008169 -588.051980767195 -0.000000000238 -588.051980767236 -0.000000000041 -588.051980767233 0.000000000004 -588.051980767 18 5.852255239139e+02 -2.974845466531e+03 9.975338966744e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912349. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.33D-15 1.39D-09 XBig12= 7.30D+02 1.64D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.33D-15 1.39D-09 XBig12= 1.73D+02 2.09D+00. 69 vectors produced by pass 2 Test12= 7.33D-15 1.39D-09 XBig12= 1.37D+00 1.21D-01. 69 vectors produced by pass 3 Test12= 7.33D-15 1.39D-09 XBig12= 6.69D-04 2.85D-03. 56 vectors produced by pass 4 Test12= 7.33D-15 1.39D-09 XBig12= 9.15D-08 2.85D-05. 12 vectors produced by pass 5 Test12= 7.33D-15 1.39D-09 XBig12= 6.78D-12 2.38D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.39D-09 XBig12= 1.25D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 346 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.259 11.023 140.326 0.010 -0.003 57.496 493.228 39.970 332.862 0.021 -0.007 87.896 (Enter /mnt/data/applications/G09/g09/l716.exe) PT991.200S 2017-07-24T12:45:10.000+02:00 -14.08185 -14.00821 -13.99072 -9.97905 -9.97089 -9.96371 -9.95131 -9.93978 -9.93080 -9.92691 -9.92677 -9.92332 -9.91577 -9.89259 -0.95956 -0.87086 -0.84297 -0.76494 -0.73086 -0.70348 -0.69435 -0.64729 -0.60412 -0.58049 -0.56442 -0.54434 -0.50222 -0.47137 -0.46241 -0.43561 -0.42780 -0.42589 -0.41443 -0.39962 -0.38131 -0.36478 -0.35518 -0.34329 -0.33721 -0.33719 -0.33421 -0.31038 -0.28834 -0.26016 -0.24501 -0.22301 -0.20727 -0.19110 -0.09092 -0.05192 -0.03673 -0.01435 0.07385 0.08832 0.09694 0.09721 0.10120 0.10204 0.11755 0.12969 0.13620 0.13906 0.14913 0.16363 0.16644 0.18954 0.19208 0.19817 0.21363 0.21505 0.23567 0.23706 0.24763 0.25384 0.25622 0.25845 0.26477 0.28444 0.30438 0.30952 0.31581 0.32592 0.32961 0.34238 0.34446 0.35157 0.35620 0.35871 0.35890 0.36901 0.37038 0.38729 0.40604 0.40949 0.41006 0.41436 0.42804 0.44745 0.45370 0.47988 0.49261 0.49271 0.50307 0.55074 0.55918 0.56871 0.59423 0.59974 0.60569 0.60781 0.60927 0.65923 0.67407 0.68722 0.69286 0.69701 0.75740 0.77699 0.81454 0.86288 0.88693 0.91172 0.91870 0.92080 0.92824 0.93888 0.97193 0.97768 1.00753 1.05704 1.06451 1.07717 1.11065 1.14400 1.15399 1.16481 1.19305 1.27161 1.28415 1.36381 1.37394 1.44550 1.47383 1.52752 22.29598 22.41246 22.46929 22.50282 22.54298 22.56893 22.62119 22.64009 22.64631 22.70953 22.73948 31.47859 31.54167 31.57888 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 N N N C C C C C C C C C C C H H H H H H H H H -0.252426 -0.048911 -0.025782 -0.015198 0.059020 0.183598 -0.185482 -0.288632 0.163216 -0.314881 -0.278375 -0.241146 -0.176014 -0.791389 0.278989 0.256549 0.261646 0.234471 0.232331 0.239876 0.229374 0.229358 0.249806 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N N N C C C C C C C C C C C -0.252426 -0.048911 -0.025782 -0.015198 0.059020 0.183598 0.093507 -0.032083 0.163216 -0.053235 -0.043904 -0.008815 0.063863 -0.082850 0.00000 -7.65211493e-02 -7.17808103e-01 -2.13197367e-05 2.42259222e+02 1.10232590e+01 1.40326188e+02 9.68607754e-03 -2.66209701e-03 5.74960776e+01 -0.0007 0.0003 0.0004 4.1229 5.8352 20.5803 82.1785 101.2543 124.5777 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 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