Gaussian 09 GINC-KIMIK2035 CBGUSER 000069058 EM64L-G09RevD.01 3-Jun-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 186.10059999999993 0 1 AuxInfo=1/0/N:13,14,9,8,12,6,7,10,11,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1,12.1/rA:23OOO1O1N2C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s1s3s6;s2s4s7;s5s9;s1;s2;s8;s9;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15934.inp" -scrdir="/scratch/" chk=000069058.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 000069058 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 1 1 2 2 3 4 5 5 6 6 6 7 8 8 9 9 12 13 13 13 14 14 14 10 13 11 14 10 11 7 12 7 8 10 11 9 15 12 16 17 18 19 20 21 22 23 1.3679 1.4317 1.3677 1.4316 1.2377 1.2374 1.3519 1.3519 1.3856 1.3903 1.4553 1.4556 1.3905 1.0868 1.3855 1.084 1.085 1.094 1.094 1.0931 1.094 1.0939 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 7 7 7 8 5 5 6 6 6 9 8 8 12 1 1 3 2 2 4 5 5 9 1 1 1 18 18 19 2 2 2 21 21 22 1 2 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 13 13 13 14 14 14 14 14 14 13 14 12 8 10 10 6 11 11 9 15 15 12 16 16 3 6 6 4 7 7 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 116.8251 116.8201 116.3727 117.9004 122.3787 119.7209 124.0424 114.6182 121.3394 119.7398 120.7756 119.4846 117.9115 121.0117 121.0768 124.0619 111.5399 124.3982 124.081 111.528 124.3909 124.0332 115.1721 120.7947 110.1573 110.1408 108.1545 110.6947 108.8221 108.8105 110.1531 110.1489 108.1557 110.6904 108.8133 108.8187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 10 14 14 11 11 11 12 12 7 7 8 8 10 10 7 7 10 10 7 7 8 8 5 5 6 6 6 6 15 15 8 8 16 16 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 13 13 13 11 11 14 14 14 7 7 12 12 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 3 6 18 19 20 4 7 21 22 23 6 11 9 17 5 11 5 11 9 15 9 15 1 3 1 3 2 4 2 4 12 16 12 16 5 17 5 17 -0.0081 -179.9406 61.1835 -61.2007 -179.9969 -0.0062 -179.9475 61.1792 -61.2022 179.9864 -0.0091 179.9797 -0.0086 -179.9945 0.0237 -179.9644 179.9821 -0.006 -0.0207 179.9879 -179.9803 0.0284 -90.0242 90.0436 89.9334 -89.9987 -0.0462 -179.9872 179.943 0.0019 0.0049 -179.9987 179.9963 -0.0073 0.0106 179.9957 -179.9859 -0.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 138 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= 4874 LenP2D= 16697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.96D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00132 0.00488 0.00894 0.02050 0.02067 0.02148 0.02174 0.02233 0.02275 0.02302 0.02321 0.02664 0.03985 0.05041 0.05792 0.09899 0.10282 0.10671 0.10723 0.12237 0.15670 0.15708 0.15987 0.16013 0.16032 0.16073 0.16293 0.16461 0.20344 0.22106 0.22997 0.23855 0.24891 0.25052 0.25323 0.25331 0.26929 0.28546 0.30463 0.33078 0.34335 0.34357 0.34360 0.34380 0.34523 0.34914 0.35219 0.35445 0.35562 0.38621 0.40417 0.40707 0.44691 0.45821 0.47250 0.49093 0.50837 0.51245 0.54341 0.55833 0.85927 0.90125 RFO step: Lambda=-9.74963139D-09. 1 2 3 0.00187892 0.00000278 0.00000000 0.00000252 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.62433 2.80122 2.61539 2.80384 2.37232 2.36180 2.58266 2.57555 2.69096 2.68120 2.82496 2.86305 2.65973 2.06842 2.67228 2.06687 2.07048 2.08376 2.08346 2.07572 2.08462 2.08387 2.07594 2.02287 2.01449 2.06214 2.05866 2.18296 2.04156 2.14172 1.97873 2.15952 2.08833 2.06549 2.12936 2.06428 2.11729 2.10161 2.15216 1.95817 2.17269 2.17382 1.93219 2.17519 2.15090 2.01857 2.11371 1.92043 1.91976 1.82827 1.91033 1.94312 1.94071 1.92185 1.92054 1.82731 1.90773 1.94335 1.94199 -0.05616 3.10451 1.05873 -1.04713 -3.13420 0.00278 3.07937 1.04650 -1.05754 3.13721 0.01232 -3.04611 0.01046 -3.13270 -0.02581 3.02397 3.11061 -0.12280 0.01679 -3.12725 -3.12005 0.01910 -0.21967 2.94127 2.91679 -0.20545 -1.35721 1.71931 1.86853 -1.33814 0.00396 3.14099 -3.13509 0.00194 -0.01854 3.12471 3.12758 -0.01236 -0.00003 0.00001 0.00002 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00002 0.00004 -0.00001 0.00004 0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00013 -0.00002 0.00003 -0.00003 0.00007 -0.00004 0.00000 -0.00017 0.00019 0.00004 -0.00006 0.00002 -0.00001 -0.00005 0.00007 -0.00007 0.00011 -0.00004 0.00003 -0.00004 0.00000 -0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00005 -0.00010 0.00005 0.00007 -0.00008 0.00002 -0.00001 0.00000 0.00000 0.00007 0.00038 0.00019 0.00085 0.00096 0.00089 -0.00004 -0.00013 0.00184 0.00188 0.00180 -0.00002 -0.00025 -0.00020 -0.00004 0.00020 0.00043 0.00013 0.00036 -0.00017 -0.00018 -0.00011 -0.00011 0.00197 0.00177 0.00190 0.00170 -0.00152 -0.00160 -0.00174 -0.00182 -0.00003 -0.00002 -0.00002 -0.00001 0.00022 0.00005 0.00022 0.00005 -0.00004 0.00000 0.00005 -0.00005 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00009 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00004 0.00005 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00005 0.00007 0.00001 0.00001 -0.00002 -0.00004 0.00005 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00005 0.00002 -0.00001 -0.00004 -0.00001 0.00002 0.00001 0.00036 0.00032 0.00032 0.00000 -0.00005 0.00076 0.00075 0.00072 -0.00005 -0.00015 0.00006 -0.00006 0.00002 0.00012 0.00006 0.00017 0.00001 0.00002 -0.00003 -0.00002 0.00005 0.00004 0.00009 0.00008 -0.00010 -0.00015 -0.00020 -0.00025 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00009 -0.00006 0.00007 -0.00007 0.00004 0.00004 -0.00001 0.00006 -0.00003 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00001 -0.00002 0.00005 -0.00004 0.00000 -0.00021 0.00023 0.00003 -0.00005 0.00003 -0.00001 -0.00004 0.00005 -0.00006 0.00010 -0.00004 0.00002 -0.00009 0.00007 0.00000 -0.00001 0.00001 -0.00003 0.00006 -0.00005 -0.00007 0.00004 0.00006 -0.00008 0.00007 0.00001 -0.00001 -0.00005 0.00006 0.00040 0.00020 0.00121 0.00128 0.00121 -0.00005 -0.00018 0.00261 0.00263 0.00251 -0.00007 -0.00039 -0.00014 -0.00010 0.00022 0.00055 0.00019 0.00053 -0.00016 -0.00016 -0.00014 -0.00013 0.00202 0.00181 0.00199 0.00178 -0.00162 -0.00176 -0.00194 -0.00207 -0.00003 0.00000 -0.00003 0.00000 0.00019 0.00015 0.00016 0.00012 2.62426 2.80126 2.61542 2.80383 2.37238 2.36177 2.58269 2.57554 2.69094 2.68122 2.82495 2.86306 2.65971 2.06842 2.67228 2.06687 2.07047 2.08376 2.08346 2.07571 2.08463 2.08387 2.07594 2.02283 2.01448 2.06215 2.05865 2.18301 2.04152 2.14172 1.97852 2.15975 2.08836 2.06543 2.12939 2.06427 2.11725 2.10166 2.15210 1.95827 2.17264 2.17384 1.93210 2.17526 2.15090 2.01856 2.11372 1.92040 1.91983 1.82822 1.91025 1.94316 1.94076 1.92177 1.92061 1.82732 1.90771 1.94330 1.94205 -0.05577 3.10471 1.05994 -1.04585 -3.13299 0.00274 3.07919 1.04911 -1.05491 3.13973 0.01225 -3.04650 0.01032 -3.13280 -0.02559 3.02453 3.11080 -0.12227 0.01663 -3.12741 -3.12018 0.01896 -0.21765 2.94309 2.91878 -0.20367 -1.35883 1.71756 1.86659 -1.34021 0.00394 3.14099 -3.13512 0.00194 -0.01835 3.12485 3.12774 -0.01225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.009681 0.001879 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.172451e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 5 5 6 6 6 7 8 8 9 9 12 13 13 13 14 14 14 10 13 11 14 10 11 7 12 7 8 10 11 9 15 12 16 17 18 19 20 21 22 23 1.3887 1.4823 1.384 1.4837 1.2554 1.2498 1.3667 1.3629 1.424 1.4188 1.4949 1.5151 1.4075 1.0946 1.4141 1.0937 1.0956 1.1027 1.1025 1.0984 1.1031 1.1027 1.0985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 7 7 7 8 5 5 6 6 6 9 8 8 12 1 1 3 2 2 4 5 5 9 1 1 1 18 18 19 2 2 2 21 21 22 1 2 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 13 13 13 14 14 14 14 14 14 13 14 12 8 10 10 6 11 11 9 15 15 12 16 16 3 6 6 4 7 7 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 115.9017 115.422 118.152 117.9527 125.0741 116.9725 122.7116 113.3728 123.7315 119.6528 118.3438 122.0033 118.2743 121.3117 120.4135 123.3097 112.1948 124.4857 124.5506 110.7066 124.6294 123.2376 115.6556 121.1066 110.0323 109.9943 104.7521 109.4537 111.3325 111.1943 110.1138 110.0388 104.6973 109.3047 111.3459 111.2677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 10 10 10 14 14 11 11 11 12 12 7 7 8 8 10 10 7 7 10 10 7 7 8 8 5 5 6 6 6 6 15 15 8 8 16 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 13 13 13 11 11 14 14 14 7 7 12 12 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 3 6 18 19 20 4 7 21 22 23 6 11 9 17 5 11 5 11 9 15 9 15 1 3 1 3 2 4 2 4 12 16 12 16 5 17 5 -3.2179 177.8754 60.6607 -59.9961 -179.5765 0.1595 176.4347 59.9601 -60.5923 179.7491 0.7061 -174.529 0.5992 -179.4906 -1.4786 173.2608 178.2247 -7.036 0.9619 -179.1784 -178.7656 1.0941 -12.5859 168.5226 167.12 -11.7715 -77.7623 98.5094 107.0587 -76.6697 0.227 179.9655 -179.6273 0.1111 -1.062 179.0325 179.1971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.10059999999993 AuxInfo=1/0/N:13,14,9,8,12,6,7,10,11,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1,12.1/rA:23OOO1O1N2C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s1s3s6;s2s4s7;s5s9;s1;s2;s8;s9;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.757453 0.000000 2.302019 4.824391 0.000000 3.055008 2.301919 3.020465 0.000000 4.414928 2.521021 4.533496 3.528303 0.000000 2.334702 3.633691 2.384307 2.879816 2.417604 0.000000 3.205811 2.334662 3.286977 2.384287 1.351861 1.385648 0.000000 3.174715 4.707511 3.253918 4.263772 2.795112 1.390309 2.378217 0.000000 4.401500 4.815563 4.520188 5.016916 2.417378 2.405091 2.728534 1.390504 0.000000 1.367874 4.275411 1.237658 2.670089 3.749098 1.455329 2.489538 2.461139 3.735771 0.000000 3.460119 1.367747 3.499359 1.237441 2.363414 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13232 0.85935 0.95002 0.86527 1.12987 1.16180 1.15921 0.30340 0.34427 0.32018 1.13233 0.85930 0.95202 0.87611 1.07346 1.12243 1.25063 0.21918 0.27119 0.45533 1.13253 0.85914 0.97776 0.85775 1.15543 1.11604 1.10867 0.37699 0.36660 0.25901 1.13249 0.85917 0.97351 0.85909 1.19694 1.17522 1.01847 0.34789 0.29863 0.37270 1.15981 0.83018 0.89795 0.75012 1.14341 0.96494 0.80933 0.22499 -0.09778 0.25858 1.17422 0.81377 0.76504 0.33634 0.93059 0.94324 0.78988 -0.15949 -0.13528 0.18749 1.17427 0.81372 0.76625 0.43111 0.91340 0.90870 0.80769 0.14186 0.03995 0.21986 1.17437 0.81401 0.76042 0.51570 0.96027 0.92611 0.74433 0.19023 0.00545 0.21643 1.17436 0.81410 0.76029 0.48366 0.92811 0.95749 0.75192 -0.08398 0.13828 0.22300 1.17450 0.81375 0.80290 0.26978 0.84103 0.82396 0.82586 0.14026 0.12972 0.07085 1.17449 0.81375 0.80593 0.18646 0.80917 0.93618 0.75365 0.04763 0.08388 0.15930 1.17438 0.81411 0.77232 0.48052 0.96032 0.89448 0.75308 0.17122 0.14516 0.21164 1.17428 0.81436 0.75165 0.65741 0.81750 0.86084 0.98939 0.11191 0.13580 0.20147 1.17427 0.81433 0.75143 0.65902 0.94904 0.73409 0.98545 0.18833 0.06678 0.19663 0.51715 0.21903 0.51659 0.23720 0.52083 0.22154 0.51466 0.24972 0.51216 0.23108 0.51614 0.24896 0.51428 0.24845 0.51401 0.24585 0.51550 0.24221 0.4932 1.6355 1.8923 2.5494 -71.1768 -63.7953 -85.4805 5.6198 5.7663 -3.3563 2.3074 9.6889 -11.9963 5.6198 5.7663 -3.3563 21.8869 40.2675 2.5040 -16.7510 -30.3116 14.1316 -10.4612 -1.8564 6.7611 -10.3707 -1625.1813 -1337.4015 -228.1972 25.2107 38.1255 14.5064 4.9859 11.6998 -2.3939 -421.1094 -352.4966 -297.1616 -25.9734 0.8700 0.6250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:13,14,9,8,12,6,7,10,11,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1,12.1/rA:23OOO1O1N2C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s1s3s6;s2s4s7;s5s9;s1;s2;s8;s9;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.180360 0.000000 2.327956 5.120810 0.000000 3.052472 2.332271 4.716058 0.000000 4.212483 3.007739 4.881721 3.266827 0.000000 2.394117 3.433792 2.436362 3.315862 2.449291 0.000000 2.852992 2.386145 3.733230 2.451430 1.366684 1.423995 0.000000 3.676161 4.646224 2.868088 4.574243 2.829690 1.418831 2.436175 0.000000 4.826890 4.998130 4.273334 5.061406 2.443364 2.443361 2.782948 1.407469 0.000000 1.388737 3.875575 1.255379 3.598100 3.842077 1.494904 2.590173 2.484321 3.785695 0.000000 2.684179 1.384002 4.363110 1.249813 2.409585 2.592147 1.515060 3.857716 4.289910 3.128263 0.000000 4.993243 4.279335 5.068792 4.484627 1.362921 2.779311 2.341592 2.422038 1.414108 4.273134 3.677167 0.000000 1.482341 4.346341 2.741266 4.091723 5.690905 3.761348 4.327940 4.908959 6.168800 2.434013 3.987080 6.448632 0.000000 3.987141 1.483726 6.183858 2.747375 4.337672 4.778862 3.759185 6.064325 6.446914 4.978661 2.424861 5.663522 4.807071 0.000000 3.992306 5.527918 2.514056 5.383351 3.923896 2.164657 3.424117 1.094559 2.193609 2.642492 4.746354 3.433113 4.986849 6.911432 0.000000 5.806914 6.063236 4.952523 6.126650 3.421955 3.445094 3.875995 2.185696 1.093739 4.668728 5.380650 2.182183 7.087051 7.517937 2.555967 0.000000 6.050736 4.977144 6.150474 5.260961 2.085921 3.874099 3.311863 3.427492 2.191130 5.368206 4.493658 1.095648 7.516844 6.282331 4.363206 2.533878 0.000000 2.129099 4.983496 2.712106 5.051011 6.212539 4.121918 4.885408 5.078456 6.391872 2.729506 4.763286 6.828393 1.102678 5.537810 4.981862 7.223908 7.903006 0.000000 2.128501 5.061293 2.741577 4.298526 6.110163 4.095802 4.754380 5.152379 6.448678 2.724068 4.450601 6.809314 1.102520 5.492889 5.131819 7.324708 7.886037 1.800342 0.000000 2.057449 4.165417 3.804639 4.058195 6.050715 4.450333 4.720223 5.717008 6.881685 3.309588 4.041102 6.973573 1.098425 4.292293 5.923985 7.859231 7.999123 1.817598 1.815969 0.000000 3.614655 2.131679 5.915952 2.730108 4.962929 4.920637 4.130157 6.298932 6.887086 4.799390 2.716055 6.270218 4.141222 1.103133 7.034207 7.976329 7.001728 4.939302 4.772091 3.470089 0.000000 4.741264 2.130437 6.852746 2.735688 4.447433 5.276042 4.092888 6.510080 6.742251 5.632312 2.719293 5.804352 5.607988 1.102739 7.428270 7.799385 6.301747 6.432887 6.158503 5.115814 1.799235 0.000000 4.632758 2.057984 6.817813 3.810581 4.908183 5.427000 4.442058 6.644557 6.973383 5.632229 3.301730 6.169387 5.382441 1.098539 7.480100 8.009434 6.718661 5.962909 6.194658 4.805082 1.818213 1.817040 0.000000 0.7977274 0.6841889 0.4016965 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 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 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 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 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 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 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 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 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 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 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 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 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 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= 4888 LenP2D= 16689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.05D-03 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 -702.854401932221 -702.907606653970 -0.053204721749 -702.950553045992 -0.042946392022 -702.582763858001 0.367789187991 -703.088987991396 -0.506224133395 -703.105650427168 -0.016662435772 -703.110480205460 -0.004829778292 -703.110985722917 -0.000505517457 -703.111028363288 -0.000042640371 -703.111033542125 -0.000005178837 -703.111021526355 0.000012015770 -703.111020835672 0.000000690683 -703.111021736757 -0.000000901085 -703.111021720855 0.000000015902 -703.111021744129 -0.000000023275 -703.111021744884 -0.000000000755 -703.111021744923 -0.000000000038 -703.111021744943 -0.000000000020 -703.111021744945 -0.000000000003 -703.111021745 19 7.009711261810e+02 -3.427639940726e+03 1.132799408237e+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. 1.94045841e-01 6.43472439e-01 7.44501978e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.009996895 0.015034302 0.019503631 -0.008292402 0.016271700 0.001844935 0.012316894 -0.003517673 -0.020187293 0.018191414 -0.024781055 -0.002641697 -0.004481466 0.014426727 0.000702646 0.005082501 0.008578150 0.004676688 -0.020253713 0.004343257 0.002119657 0.015379211 0.012029323 -0.001561748 0.009281148 0.010719986 -0.001183988 0.004728779 -0.016057234 -0.003482291 -0.012493299 -0.006587355 0.001740727 -0.023944189 0.001615607 0.002926206 0.015389975 -0.015426590 0.000991291 -0.007473945 -0.018012737 -0.000374456 0.005749766 -0.000299514 -0.000432187 0.000438088 0.006486606 0.000375220 -0.005732258 0.005251187 0.001203599 0.005216972 -0.000333712 -0.005952698 -0.000116477 -0.004519933 -0.005668600 -0.002259856 0.002284925 0.006261014 0.004115497 -0.006702338 0.002478131 0.003327699 -0.006305641 -0.004175618 -0.004173442 0.005502010 0.000836833 0.024781055 0.009600235 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -703.128349060811 -703.128407001807 -0.000057940996 -703.128418811442 -0.000011809636 -703.128417574353 0.000001237089 -703.128419071775 -0.000001497421 -703.128419060200 0.000000011574 -703.128419095398 -0.000000035198 -703.128419097811 -0.000000002413 -703.128419097920 -0.000000000109 -703.128419097949 -0.000000000029 -703.128419097962 -0.000000000012 -703.128419098 11 6.999896460448e+02 -3.403049712472e+03 1.121063773526e+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. (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 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 -18.822267 -18.811147 -18.772821 -18.765066 -14.021385 -10.045305 -10.036348 -9.977187 -9.960537 -9.959893 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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0.80183 0.25563 0.89937 0.81526 0.74117 0.08237 0.06006 0.16743 1.17460 0.81377 0.80551 0.26476 0.74533 0.89068 0.80666 0.15278 0.08066 0.06296 1.17445 0.81414 0.77425 0.49550 0.95572 0.88266 0.73539 0.16506 0.13764 0.21066 1.17437 0.81431 0.75278 0.67373 0.82035 0.82664 0.98025 0.11355 0.13948 0.19871 1.17437 0.81433 0.75251 0.67096 0.93858 0.70690 0.98438 0.17974 0.07168 0.20405 0.50835 0.20757 0.51219 0.24714 0.51504 0.23169 0.50930 0.24514 0.50913 0.24151 0.51275 0.25323 0.51010 0.25277 0.50931 0.24247 0.51305 0.25110 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 O O O O N C C C C C C C C C H H H H H H H H H -0.278586 -0.236975 -0.249119 -0.224425 -0.000834 0.135093 -0.016731 -0.247662 -0.162621 0.188564 0.202294 -0.345466 -0.494169 -0.497503 0.284085 0.240669 0.253268 0.245558 0.249355 0.234023 0.237123 0.248212 0.235848 0.00000 1.29570999e-01 -9.47408708e-02 8.15649273e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3293 -0.2408 2.0732 2.1129 -83.1058 -56.5314 -85.5045 -3.0938 -0.5457 -6.2831 -8.0586 18.5158 -10.4573 -3.0938 -0.5457 -6.2831 -28.1907 0.6556 9.1199 -8.5490 -39.4205 7.6951 5.4056 -6.1196 13.0693 5.8630 -1570.1340 -1529.4909 -239.0139 -35.6039 -30.7657 -14.4267 34.9117 -45.6124 75.2582 -434.7556 -276.5082 -366.1796 8.6549 -20.4047 -4.2623 0 -703.1284191 5.493E-9 1.116E-5 -5.9913373,13.7660612,-7.7747239,-2.3001912,-0.405713,-4.6712944 C01 [X(C9H9N1O4)] 0.129571 -0.0947409 0.8156493 @ -0.000006586 0.000024053 0.000000385 0.000006699 -0.000009853 0.000021976 0.000020126 0.000000909 -0.000000699 -0.000007669 0.000004301 0.000011645 -0.000014087 0.000010347 0.000002859 -0.000003428 0.000006434 0.000001205 0.000031968 -0.000011997 0.000012673 -0.000001466 0.000006877 -0.000000044 0.000005808 0.000000151 0.000005679 -0.000027490 -0.000036089 0.000002235 -0.000007628 0.000006700 -0.000041781 0.000002674 -0.000003498 -0.000006014 0.000009944 -0.000010489 -0.000002738 -0.000012183 0.000013457 -0.000004867 0.000004364 -0.000004273 0.000001980 0.000007078 0.000000207 0.000005003 0.000003770 0.000003136 0.000004854 -0.000001182 -0.000004612 -0.000004559 0.000001265 -0.000003093 0.000000939 -0.000006133 0.000003840 -0.000006307 -0.000001632 -0.000000223 0.000002534 0.000000923 0.000000960 -0.000005010 -0.000005135 0.000002755 -0.000001949 186.10059999999993 AuxInfo=1/0/N:13,14,9,8,12,6,7,10,11,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1,12.1/rA:23OOO1O1N2C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s1s3s6;s2s4s7;s5s9;s1;s2;s8;s9;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000069058 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H9NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.10059999999993 0 1 AuxInfo=1/0/N:13,14,9,8,12,6,7,10,11,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1,12.1/rA:23OOO1O1N2C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s1s3s6;s2s4s7;s5s9;s1;s2;s8;s9;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17180.inp" -scrdir="/scratch/" chk=000069058-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 000069058 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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| 0.000065 0.000023 0.117894 0.031263 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.613058e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 878.8678973823 158 372 158 51 51 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 0 186.10059999999993 AuxInfo=1/0/N:13,14,9,8,12,6,7,10,11,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1,12.1/rA:23OOO1O1N2C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s1s3s6;s2s4s7;s5s9;s1;s2;s8;s9;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.180360 0.000000 2.327956 5.120809 0.000000 3.052473 2.332271 4.716058 0.000000 4.212483 3.007739 4.881720 3.266826 0.000000 2.394118 3.433792 2.436362 3.315862 2.449290 0.000000 2.852992 2.386144 3.733230 2.451429 1.366683 1.423995 0.000000 3.676162 4.646224 2.868088 4.574243 2.829690 1.418831 2.436175 0.000000 4.826890 4.998129 4.273334 5.061405 2.443364 2.443361 2.782948 1.407469 0.000000 1.388736 3.875574 1.255379 3.598100 3.842077 1.494905 2.590173 2.484322 3.785696 0.000000 2.684179 1.384002 4.363110 1.249813 2.409585 2.592147 1.515059 3.857716 4.289910 3.128263 0.000000 4.993243 4.279335 5.068792 4.484627 1.362922 2.779311 2.341593 2.422038 1.414107 4.273135 3.677167 0.000000 1.482341 4.346340 2.741265 4.091724 5.690905 3.761348 4.327940 4.908958 6.168799 2.434013 3.987079 6.448632 0.000000 3.987141 1.483727 6.183858 2.747375 4.337672 4.778862 3.759185 6.064325 6.446914 4.978661 2.424861 5.663522 4.807071 0.000000 3.992306 5.527918 2.514056 5.383351 3.923896 2.164657 3.424117 1.094558 2.193609 2.642492 4.746354 3.433112 4.986848 6.911432 0.000000 5.806914 6.063236 4.952523 6.126649 3.421955 3.445094 3.875995 2.185696 1.093739 4.668729 5.380650 2.182182 7.087051 7.517937 2.555967 0.000000 6.050736 4.977143 6.150474 5.260961 2.085921 3.874099 3.311864 3.427492 2.191130 5.368207 4.493657 1.095648 7.516844 6.282331 4.363206 2.533879 0.000000 2.129099 4.983496 2.712105 5.051011 6.212539 4.121918 4.885409 5.078456 6.391872 2.729505 4.763286 6.828393 1.102678 5.537810 4.981862 7.223907 7.903006 0.000000 2.128501 5.061293 2.741577 4.298527 6.110163 4.095803 4.754380 5.152379 6.448679 2.724068 4.450602 6.809314 1.102521 5.492890 5.131820 7.324708 7.886037 1.800342 0.000000 2.057449 4.165417 3.804638 4.058195 6.050715 4.450334 4.720223 5.717009 6.881685 3.309588 4.041102 6.973573 1.098426 4.292293 5.923986 7.859231 7.999123 1.817599 1.815969 0.000000 3.614656 2.131680 5.915951 2.730109 4.962930 4.920638 4.130157 6.298933 6.887086 4.799390 2.716056 6.270218 4.141222 1.103134 7.034207 7.976330 7.001728 4.939302 4.772092 3.470089 0.000000 4.741264 2.130437 6.852746 2.735688 4.447433 5.276043 4.092888 6.510081 6.742251 5.632312 2.719293 5.804352 5.607988 1.102739 7.428270 7.799385 6.301747 6.432888 6.158504 5.115815 1.799235 0.000000 4.632758 2.057984 6.817812 3.810581 4.908184 5.427000 4.442058 6.644558 6.973383 5.632229 3.301731 6.169387 5.382440 1.098540 7.480100 8.009434 6.718661 5.962909 6.194658 4.805081 1.818213 1.817041 0.000000 C9H9NO4 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 0 186.10059999999993 AuxInfo=1/0/N:13,14,9,8,12,6,7,10,11,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1,12.1/rA:23OOO1O1N2C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s1s3s6;s2s4s7;s5s9;s1;s2;s8;s9;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.7977274 0.6841890 0.4016965 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= 4888 LenP2D= 16689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.05D-03 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 -702.868657264351 -702.916245527214 -0.047588262863 -702.978383037142 -0.062137509927 -702.513316844011 0.465066193131 -703.097600844828 -0.584284000818 -703.124571989558 -0.026971144730 -703.128057435756 -0.003485446198 -703.128376282959 -0.000318847203 -703.128425751508 -0.000049468550 -703.128431104055 -0.000005352546 -703.128400209685 0.000030894370 -703.128399312896 0.000000896789 -703.128400509453 -0.000001196557 -703.128400484623 0.000000024830 -703.128400523184 -0.000000038561 -703.128400523703 -0.000000000520 -703.128400523750 -0.000000000047 -703.128400523765 -0.000000000014 -703.128400523759 0.000000000006 -703.128400524 19 6.999897516932e+02 -3.403049960035e+03 1.121063910436e+03 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=80912363. 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= 7.58D-15 1.39D-09 XBig12= 2.58D+02 8.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.58D-15 1.39D-09 XBig12= 1.20D+02 3.56D+00. 69 vectors produced by pass 2 Test12= 7.58D-15 1.39D-09 XBig12= 6.19D-01 8.09D-02. 69 vectors produced by pass 3 Test12= 7.58D-15 1.39D-09 XBig12= 3.38D-04 1.70D-03. 53 vectors produced by pass 4 Test12= 7.58D-15 1.39D-09 XBig12= 7.31D-08 2.57D-05. 10 vectors produced by pass 5 Test12= 7.58D-15 1.39D-09 XBig12= 7.14D-12 3.98D-07. 3 vectors produced by pass 6 Test12= 7.58D-15 1.39D-09 XBig12= 1.63D-15 4.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 342 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.492 -5.295 126.998 -2.185 1.623 68.123 259.759 2.135 253.854 -13.402 7.384 130.625 (Enter /mnt/data/applications/G09/g09/l716.exe) PT972.500S Sat Jun 3 15:19:21 2017 -18.82226 -18.81114 -18.77282 -18.76505 -14.02139 -10.04530 -10.03634 -9.97719 -9.96054 -9.95990 -9.95513 -9.95209 -9.94522 -9.93800 -1.02378 -1.01345 -0.94409 -0.93548 -0.89083 -0.76394 -0.73654 -0.67954 -0.66643 -0.61463 -0.59745 -0.53913 -0.52635 -0.49223 -0.47939 -0.46124 -0.43971 -0.43597 -0.42133 -0.41545 -0.41301 -0.39207 -0.38435 -0.38294 -0.37386 -0.36126 -0.35533 -0.34805 -0.31452 -0.30727 -0.28056 -0.27134 -0.26624 -0.25760 -0.24728 -0.23559 -0.21693 -0.10702 -0.08193 -0.04691 -0.02032 0.02982 0.04599 0.07754 0.08049 0.09733 0.10120 0.11992 0.12795 0.14835 0.15240 0.15832 0.17003 0.17233 0.17832 0.18407 0.18965 0.20856 0.21253 0.21862 0.22698 0.24263 0.25133 0.26041 0.26633 0.27255 0.27512 0.29010 0.29346 0.30605 0.31591 0.32644 0.33507 0.34729 0.36008 0.36400 0.37433 0.38482 0.39464 0.40187 0.41641 0.42476 0.43694 0.45321 0.46756 0.48858 0.48956 0.51449 0.55364 0.57814 0.61018 0.61794 0.64676 0.65043 0.66177 0.67381 0.69431 0.73032 0.74107 0.75407 0.77661 0.80382 0.82613 0.82961 0.83724 0.85455 0.87024 0.88492 0.89388 0.93015 0.96599 1.01399 1.03504 1.04178 1.04604 1.06732 1.08443 1.09884 1.12421 1.14174 1.16799 1.22928 1.24139 1.28943 1.36432 1.45413 1.65636 1.67570 1.72612 1.75436 22.28099 22.44555 22.49228 22.50622 22.51991 22.54913 22.59966 22.65269 22.71633 31.51383 41.49626 41.51181 41.53324 41.54196 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 O O O O N C C C C C C C C C H H H H H H H H H -0.278631 -0.237014 -0.249162 -0.224512 -0.000772 0.135180 -0.016857 -0.247728 -0.162597 0.188606 0.202472 -0.345449 -0.494152 -0.497524 0.284134 0.240659 0.253237 0.245557 0.249346 0.234017 0.237121 0.248216 0.235853 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 O O O O N C C C C C C C C C -0.278631 -0.237014 -0.249162 -0.224512 -0.000772 0.135180 -0.016857 0.036406 0.078061 0.188606 0.202472 -0.092212 0.234768 0.223667 0.00000 -1.71693106e-01 1.83973484e-01 -7.92281266e-01 1.50491972e+02 -5.29499609e+00 1.26998383e+02 -2.18454880e+00 1.62252374e+00 6.81228504e+01 -5.9837 -0.0006 -0.0005 -0.0003 2.4222 3.4829 13.8978 55.9385 77.8007 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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