Gaussian 09 GINC-KIMIK2021 CBGUSER 000231470 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 140.09839999999997 0 1 AuxInfo=1/0/N:7,8,4,6,10,11,9,5,2,3,1/E:(5,6)(9,10)/CRV:5.2,6.2,7.3,8.3,9.1,10.1/rA:21ON1N1CC3CCCC3C2C2HHHHHHHHHH/rB:;;;s1s4;s1;s4;s6;s5;s2s9;s3s9;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2027.inp" -scrdir="/scratch/" chk=000231470.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231470 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 5 6 10 11 5 7 12 13 9 8 14 15 16 17 18 19 20 21 10 11 1.3417 1.4775 1.1581 1.1572 1.5084 1.5247 1.1149 1.1134 1.3739 1.512 1.1038 1.1037 1.0993 1.0983 1.0974 1.0988 1.0995 1.0993 1.4201 1.4262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 5 7 7 12 1 1 4 1 1 1 8 8 14 4 4 4 16 16 17 6 6 6 19 19 20 5 5 10 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 6 7 12 13 12 13 13 4 9 9 8 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 10 11 11 122.3981 111.1338 109.7051 109.7483 109.9028 110.4698 105.7399 107.2168 128.6381 124.1407 102.4914 107.9194 107.9702 113.1859 113.1817 111.4418 112.0753 110.7816 111.8928 106.9171 107.5712 107.3401 110.9104 111.7478 111.8 107.6936 107.6958 106.7642 126.072 119.5968 114.3311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 A34 A35 2 3 2 3 10 11 10 11 9 9 9 9 6 7 6 7 -1 -1 -2 -2 181.4201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9187 179.9772 179.903 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 6 6 5 5 5 7 7 12 12 13 13 5 5 5 12 12 12 13 13 13 1 1 4 4 1 1 1 14 14 14 15 15 15 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 4 9 8 14 15 1 9 1 9 1 9 16 17 18 16 17 18 16 17 18 10 11 10 11 19 20 21 19 20 21 19 20 21 -179.4455 1.3035 179.4992 -60.8008 59.7816 105.7523 -74.9546 -15.9912 163.3019 -131.7591 47.534 61.5827 -179.0921 -59.3523 -176.7892 -57.4639 62.2758 -60.4877 58.8375 178.5773 -1.2716 178.875 179.5929 -0.2606 -179.368 -59.1892 60.4152 64.6738 -175.1474 -55.543 -63.3519 56.8269 176.4313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3563 LenP2D= 12569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.41D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00398 0.00599 0.00637 0.01642 0.01941 0.02181 0.02428 0.02969 0.04287 0.05264 0.05552 0.05647 0.05663 0.05738 0.05846 0.05880 0.08274 0.08543 0.09058 0.09455 0.11044 0.12748 0.13491 0.15124 0.15708 0.16002 0.16010 0.16055 0.16326 0.19890 0.22935 0.23704 0.25041 0.25092 0.27073 0.28693 0.31223 0.31934 0.32186 0.32265 0.33261 0.33287 0.33746 0.33758 0.33808 0.33882 0.33940 0.34233 0.36906 0.41641 0.42576 0.48497 0.55243 0.77028 1.17450 1.29367 RFO step: Lambda=-3.48633525D-07. 1 2 3 0.00185231 0.00000252 0.00000000 0.00000171 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.58575 2.83940 2.26333 2.26312 2.86021 2.93760 2.08680 2.08413 2.64550 2.87836 2.08548 2.08624 2.08575 2.08579 2.08588 2.08777 2.08448 2.08441 2.71443 2.71888 2.16197 1.94936 1.88116 1.91772 1.91157 1.91311 1.88975 1.92730 2.22208 2.13340 1.85044 1.89235 1.89222 1.95798 1.95912 1.90874 1.93887 1.91532 1.93539 1.88579 1.89762 1.88948 1.90820 1.93858 1.93751 1.89125 1.89128 1.89583 2.20847 2.06876 2.00595 3.19930 3.14388 3.14467 3.14975 -3.08055 0.03064 3.11590 -1.06162 1.00896 1.50726 -1.60575 -0.59327 2.57691 -2.64897 0.52120 1.10472 -3.09424 -1.00763 -3.09583 -1.01161 1.07500 -1.02488 1.05934 -3.13724 0.01266 -3.12943 3.12057 -0.02151 3.13938 -1.05756 1.05377 1.07680 -3.12014 -1.00881 -1.08076 1.00548 3.11681 0.00001 0.00002 -0.00007 -0.00006 -0.00004 -0.00002 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00003 -0.00002 -0.00004 -0.00003 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00008 -0.00009 0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00006 -0.00009 0.00003 -0.00001 0.00010 -0.00012 -0.00007 0.00008 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00012 -0.00004 0.00006 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00010 -0.00006 -0.00007 -0.00016 0.00034 -0.00002 -0.00013 0.00003 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00007 0.00005 -0.00001 -0.00075 0.00031 0.00043 -0.00012 -0.00013 0.00028 -0.00013 -0.00001 0.00011 0.00004 -0.00013 0.00016 -0.00002 -0.00007 0.00003 -0.00030 0.00010 -0.00023 0.00018 0.00015 0.00013 0.00006 0.00002 0.00000 -0.00003 -0.00003 -0.00003 0.00002 -0.00009 0.00007 0.00042 0.00039 -0.00095 -0.00025 0.00066 -0.00039 0.00116 0.00109 0.00113 -0.00431 -0.00332 -0.00391 -0.00293 -0.00467 -0.00368 0.00074 0.00084 0.00091 0.00058 0.00068 0.00076 0.00077 0.00087 0.00095 0.00048 0.00174 -0.00069 0.00057 -0.00045 -0.00043 -0.00045 -0.00030 -0.00028 -0.00031 -0.00027 -0.00025 -0.00027 0.00003 0.00011 0.00005 0.00007 0.00007 -0.00045 0.00004 0.00010 0.00000 -0.00002 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00005 -0.00009 -0.00006 0.00074 -0.00033 -0.00046 0.00018 0.00001 -0.00017 0.00013 0.00008 -0.00023 -0.00005 0.00001 -0.00003 0.00004 0.00014 -0.00012 0.00021 -0.00017 0.00033 -0.00011 -0.00019 -0.00008 -0.00020 -0.00002 -0.00001 0.00006 0.00004 0.00015 0.00001 0.00001 -0.00002 -0.00059 0.00293 -0.00087 0.00077 0.00172 0.00113 -0.00149 -0.00145 -0.00161 0.00211 0.00266 0.00165 0.00220 0.00230 0.00285 -0.00111 -0.00123 -0.00123 -0.00093 -0.00105 -0.00106 -0.00103 -0.00115 -0.00115 0.00025 0.00131 -0.00040 0.00066 0.00034 0.00026 0.00043 0.00033 0.00025 0.00042 0.00035 0.00028 0.00044 0.00000 0.00002 -0.00001 0.00000 -0.00009 -0.00011 0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00004 -0.00003 -0.00003 -0.00004 -0.00006 0.00000 -0.00001 -0.00002 0.00006 -0.00012 0.00011 0.00000 0.00007 -0.00012 0.00000 -0.00012 0.00013 0.00002 0.00007 -0.00010 -0.00009 -0.00007 0.00010 0.00007 -0.00005 0.00004 -0.00014 0.00000 -0.00002 0.00003 0.00001 0.00012 0.00003 -0.00008 0.00005 -0.00016 0.00332 -0.00182 0.00052 0.00239 0.00074 -0.00033 -0.00037 -0.00048 -0.00220 -0.00066 -0.00226 -0.00072 -0.00237 -0.00083 -0.00037 -0.00039 -0.00032 -0.00035 -0.00037 -0.00030 -0.00026 -0.00028 -0.00020 0.00073 0.00305 -0.00109 0.00123 -0.00011 -0.00017 -0.00002 0.00003 -0.00003 0.00012 0.00009 0.00003 0.00017 2.58575 2.83941 2.26332 2.26312 2.86012 2.93748 2.08682 2.08410 2.64553 2.87835 2.08549 2.08627 2.08575 2.08578 2.08585 2.08778 2.08444 2.08437 2.71441 2.71884 2.16191 1.94935 1.88115 1.91769 1.91164 1.91299 1.88985 1.92730 2.22215 2.13328 1.85044 1.89222 1.89235 1.95800 1.95918 1.90865 1.93878 1.91525 1.93548 1.88586 1.89757 1.88952 1.90806 1.93858 1.93750 1.89128 1.89129 1.89595 2.20851 2.06868 2.00600 3.19914 3.14720 3.14286 3.15027 -3.07817 0.03139 3.11557 -1.06199 1.00848 1.50506 -1.60641 -0.59553 2.57618 -2.65134 0.52037 1.10435 -3.09463 -1.00795 -3.09618 -1.01198 1.07470 -1.02514 1.05906 -3.13744 0.01339 -3.12638 3.11949 -0.02028 3.13927 -1.05773 1.05375 1.07683 -3.12017 -1.00869 -1.08067 1.00551 3.11699 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000036 0.006230 0.001852 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.435561e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 4 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 5 6 10 11 5 7 12 13 9 8 14 15 16 17 18 19 20 21 10 11 1.3683 1.5025 1.1977 1.1976 1.5136 1.5545 1.1043 1.1029 1.3999 1.5232 1.1036 1.104 1.1037 1.1038 1.1038 1.1048 1.1031 1.103 1.4364 1.4388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 5 7 7 12 1 1 4 1 1 1 8 8 14 4 4 4 16 16 17 6 6 6 19 19 20 5 5 10 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 6 7 12 13 12 13 13 4 9 9 8 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 10 11 11 123.8718 111.6898 107.7827 109.8771 109.5251 109.613 108.2746 110.4262 127.3159 122.2347 106.0226 108.4235 108.4164 112.184 112.2491 109.3628 111.0889 109.7395 110.8895 108.0481 108.7254 108.259 109.332 111.0727 111.0112 108.3606 108.3624 108.6229 126.5362 118.5313 114.9325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A32 A33 A34 2 3 2 10 11 10 9 9 9 6 7 6 -1 -1 -2 183.3064 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 180.1309 180.1766 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 6 6 5 5 5 7 7 12 12 13 13 5 5 5 12 12 12 13 13 13 1 1 4 4 1 1 1 14 14 14 15 15 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 5 5 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 4 9 8 14 15 1 9 1 9 1 9 16 17 18 16 17 18 16 17 18 10 11 10 11 19 20 21 19 20 21 19 20 -176.5026 1.7557 178.5278 -60.8266 57.8092 86.3597 -92.0028 -33.9918 147.6458 -151.7748 29.8628 63.2961 -177.2866 -57.7328 -177.378 -57.9607 61.5931 -58.7216 60.6957 -179.7504 0.7254 -179.3029 178.7957 -1.2326 179.8733 -60.594 60.3765 61.6963 -178.771 -57.8005 -61.9229 57.6098 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:7,8,4,6,10,11,9,5,2,3,1/E:(5,6)(9,10)/CRV:5.2,6.2,7.3,8.3,9.1,10.1/rA:21ON1N1CC3CCCC3C2C2HHHHHHHHHH/rB:;;;s1s4;s1;s4;s6;s5;s2s9;s3s9;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.888670 0.000000 4.796687 4.322382 0.000000 2.296416 5.013905 3.634389 0.000000 1.341701 3.573276 3.473023 1.508411 0.000000 1.477483 3.294745 5.572709 3.725902 2.471314 0.000000 3.268491 5.642213 3.776536 1.524729 2.501712 4.596225 0.000000 2.331417 4.709829 6.964090 4.553607 3.629698 1.512007 5.389316 0.000000 2.447429 2.577995 2.583346 2.547399 1.373935 2.996410 3.237387 4.426085 0.000000 3.049561 1.158123 3.423325 3.883944 2.490359 2.877158 4.536421 4.385912 1.420068 0.000000 3.706510 3.410980 1.157196 2.924881 2.420148 4.417742 3.305109 5.822504 1.426152 2.391511 0.000000 2.315812 5.706190 4.715993 1.114913 2.156950 3.777563 2.173760 4.245739 3.425292 4.636447 3.986483 0.000000 3.120204 5.318159 3.224735 1.113375 2.156346 4.469480 2.179851 5.375525 2.799086 4.176524 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0.09186 0.10080 -0.02527 -0.08929 -0.00612 0.03269 -0.11557 0.07251 -0.01752 0.00414 0.00565 0.00951 0.00361 0.00006 0.00003 0.00002 -0.00003 -0.00021 0.00004 -0.00009 -0.00006 -0.00006 -0.00031 -0.00001 0.00350 -0.00187 -0.00004 -0.01822 0.04087 0.04926 -0.07628 0.08480 0.00697 -0.01795 0.04519 -0.06555 0.01188 0.02795 0.09919 -0.04205 -0.11351 -0.10382 -0.15041 0.07235 0.01279 0.02945 -0.08778 -0.05366 0.01590 -0.03847 -0.01062 0.02455 0.00392 -0.00524 0.00858 0.02635 -0.00166 0.04346 -0.01293 -0.01104 -0.00602 -0.01516 0.00710 -0.03310 -0.02185 0.07911 -0.09058 -0.00702 0.03174 -0.03440 0.09399 -0.00917 0.03879 -0.00784 0.00438 -0.03878 0.03342 -0.06375 0.01682 0.04893 -0.03158 0.02482 0.00984 0.01143 -0.00440 -0.01913 0.02218 0.00979 0.00077 0.02406 0.01326 0.00453 0.02364 -0.01548 -0.03418 -0.05777 0.05126 0.01821 -0.05211 0.03628 0.03431 -0.08381 0.05075 0.02260 -0.08118 0.01751 0.06323 0.02371 -0.16109 -0.17890 -0.04323 -0.07495 0.03221 -0.09259 -0.14530 0.47524 -0.31666 0.87752 0.58683 0.18244 0.17865 -0.35090 -0.02408 0.07366 -0.12902 0.02448 0.12265 -0.70013 -0.10805 0.02018 0.06032 -0.10800 0.00341 0.01786 0.00118 -0.00255 0.00787 -0.00229 0.00092 -0.00249 -0.00263 -0.00166 -0.00349 0.00016 -0.00009 -0.00001 0.00043 0.00034 0.00001 0.00065 0.00024 0.00021 0.00383 0.00007 0.00027 0.00240 -0.00285 -0.00251 -0.00065 0.00163 -0.01425 0.02499 0.00556 0.00222 0.01365 -0.04364 -0.00055 0.01455 0.05306 -0.03599 -0.08172 -0.06682 -0.09724 0.04220 0.01063 0.03106 -0.08626 -0.05442 0.01544 -0.04104 -0.01348 0.02531 0.02980 0.04652 0.02855 0.05244 -0.03220 0.14232 -0.59287 -0.27880 -0.32019 -0.13312 0.06197 -0.37627 0.08239 0.77733 -1.04657 0.15207 0.20206 -0.58973 1.44628 -0.28727 0.92955 0.06857 0.19095 -0.42701 -0.12882 0.06371 0.04291 0.37208 -0.37842 -0.10992 -0.12342 0.02614 -0.13208 -0.16195 0.00614 0.02412 0.23541 0.17306 -0.14829 -0.13640 0.14343 -0.08242 -0.16694 -0.68554 0.41046 -0.01854 -0.32637 0.37476 -0.13040 -0.24404 0.20938 -0.00793 -0.38589 -0.15114 0.21420 0.11635 0.11151 0.78850 0.54315 0.36225 -0.85429 0.27372 0.47120 -0.86143 0.95661 -1.59989 -1.24247 -0.33145 -0.21932 0.53767 0.01131 -0.20829 0.00340 0.07910 0.07921 0.26223 0.07927 0.11422 0.11734 0.08720 -0.02635 -0.09179 -0.00347 0.03245 -0.11674 0.06947 -0.01684 0.00450 0.00634 0.00828 0.00171 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13234 0.85928 0.95248 0.88359 1.02737 1.16242 1.25432 0.16614 0.33082 0.44565 1.16034 0.82966 0.94348 0.75544 0.82793 1.06419 0.85506 0.18811 0.15274 0.21851 1.16036 0.82965 0.94693 0.74577 1.08328 0.80810 0.85091 0.14552 0.19488 0.21836 1.17422 0.81420 0.72335 0.67545 0.94450 0.84712 0.89996 0.18091 0.11858 0.11001 1.17453 0.81379 0.78719 0.30288 0.78972 0.97051 0.74217 -0.01354 -0.05749 0.16565 1.17442 0.81415 0.75361 0.61708 0.83720 0.76802 0.98329 0.03903 0.06292 0.19921 1.17420 0.81437 0.72619 0.68508 0.92943 0.93509 0.86026 0.21140 0.23507 0.11892 1.17418 0.81431 0.72506 0.69308 0.87103 0.92431 0.94072 0.12523 0.20812 0.22144 1.17403 0.81425 0.73256 0.34731 0.87477 0.88649 0.96085 -0.07410 -0.08949 0.26228 1.17449 0.81355 0.78053 0.27861 0.82089 0.94986 0.81167 0.23685 0.15859 0.20739 1.17451 0.81357 0.77743 0.32619 0.95400 0.81171 0.81013 0.15373 0.24399 0.20206 0.50502 0.25042 0.50549 0.25455 0.51324 0.24188 0.51355 0.24186 0.51154 0.23530 0.51213 0.25388 0.51285 0.25938 0.50839 0.26761 0.50945 0.25609 0.50963 0.25525 4.8806 -3.6358 0.4566 6.1031 -71.8257 -71.8392 -63.8645 2.3687 -2.2070 1.3519 -2.6493 -2.6627 5.3120 2.3687 -2.2070 1.3519 64.6508 -14.7511 38.0014 -13.1931 19.2341 15.4452 -4.1991 10.5546 19.6360 0.1998 -1665.6756 -1060.7806 -207.0328 -32.7879 4.5142 -34.3248 113.2255 37.3268 91.7883 -407.4473 -284.8547 -196.5814 27.5956 12.4366 -13.1245 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:7,8,4,6,10,11,9,5,2,3,1/E:(5,6)(9,10)/CRV:5.2,6.2,7.3,8.3,9.1,10.1/rA:21ON1N1CC3CCCC3C2C2HHHHHHHHHH/rB:;;;s1s4;s1;s4;s6;s5;s2s9;s3s9;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.975982 0.000000 4.876340 4.401411 0.000000 2.368277 5.090694 3.622654 0.000000 1.368321 3.665404 3.528701 1.513558 0.000000 1.502544 3.396666 5.685307 3.817751 2.534101 0.000000 3.174567 5.828741 4.140043 1.554508 2.538993 4.520771 0.000000 2.416827 4.800259 7.110349 4.725341 3.737873 1.523162 5.288005 0.000000 2.480845 2.633029 2.636341 2.551678 1.399938 3.057557 3.412366 4.516628 0.000000 3.085306 1.197703 3.491328 3.912026 2.533262 2.933343 4.692929 4.448447 1.436417 0.000000 3.746968 3.466374 1.197592 2.894640 2.440081 4.490192 3.593086 5.926944 1.438770 2.423997 0.000000 2.436252 5.748567 4.599057 1.104285 2.128666 3.919810 2.187098 4.530045 3.370287 4.619164 3.866852 0.000000 3.265263 5.312354 2.959041 1.102874 2.154600 4.630060 2.187184 5.659641 2.700427 4.121924 2.519331 1.788733 0.000000 2.126886 2.937571 5.619249 4.213641 2.839007 1.103586 5.177980 2.192559 3.042635 2.647638 4.439650 4.314347 4.831573 0.000000 2.127096 2.971634 5.577577 4.167637 2.820035 1.103993 4.597324 2.193676 3.024378 2.657525 4.406731 4.505001 4.963849 1.801274 0.000000 3.697234 5.568369 3.578509 2.206678 2.835849 4.871400 1.103729 5.822108 3.268647 4.475500 3.180895 3.109798 2.533737 5.486053 4.723281 0.000000 4.089479 6.873721 4.690938 2.189467 3.487081 5.502077 1.103753 6.148597 4.372256 5.715307 4.353447 2.507711 2.525973 6.143227 5.657375 1.786435 0.000000 2.955930 5.948782 5.012852 2.204203 2.789308 4.161218 1.103799 4.693022 3.813430 4.902972 4.311588 2.548475 3.108033 5.000418 4.191105 1.794106 1.788876 0.000000 3.389728 4.931901 7.834735 5.744834 4.631217 2.157488 6.296005 1.104800 5.201017 4.845513 6.638054 5.604828 6.643288 2.537046 2.539682 6.743582 7.196160 5.682855 0.000000 2.671189 5.435360 7.391584 4.750497 3.977734 2.178293 4.999888 1.103060 4.895944 4.992588 6.243286 4.549900 5.786634 3.109012 2.538098 5.561185 5.805040 4.219389 1.790271 0.000000 2.668417 5.416248 7.420059 4.787253 3.988262 2.177491 5.532557 1.103021 4.904802 4.985922 6.263749 4.358620 5.670667 2.537116 3.109324 6.215731 6.273646 5.017342 1.790260 1.791779 0.000000 1.2823560 0.8582497 0.5431615 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3546 LenP2D= 12472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.61D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -494.640632876047 -494.594147451817 0.046485424230 -494.763243778642 -0.169096326825 -494.810979133204 -0.047735354562 -494.849286853774 -0.038307720570 -494.851119694098 -0.001832840324 -494.851222867994 -0.000103173896 -494.851223827430 -0.000000959436 -494.851228107317 -0.000004279887 -494.851182042904 0.000046064413 -494.851182046410 -0.000000003506 -494.851182120443 -0.000000074034 -494.851182164703 -0.000000044259 -494.851182170840 -0.000000006137 -494.851182171687 -0.000000000847 -494.851182171730 -0.000000000043 -494.851182171743 -0.000000000013 -494.851182171740 0.000000000003 -494.851182172 18 4.929676578907e+02 -2.280651178515e+03 7.285096968197e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.92017010e+00 -1.43044712e+00 1.79641698e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.010434590 0.002096005 0.000731782 0.021458854 0.083704157 -0.005413045 -0.088089238 -0.011373482 0.000251187 -0.007741688 -0.007915376 -0.013817697 -0.001866436 -0.026704847 -0.005198895 0.005980918 -0.001881131 0.000508787 -0.007631614 -0.004367896 0.010846699 0.011916560 0.002947424 -0.000205343 -0.007985471 0.007800887 0.000440185 -0.016977437 -0.069446249 0.004863536 0.078203556 0.007070470 -0.000739891 -0.002615214 0.008554733 0.001933918 0.000525878 0.001782712 0.004686261 0.002090072 0.003018826 0.001837300 0.002169442 0.002863596 -0.002131881 -0.002407699 0.001773296 -0.000032195 -0.000818859 -0.004043329 -0.000525682 0.004511343 0.000866128 0.002196344 0.002198985 0.003538308 -0.000207453 -0.001673533 0.000106604 0.003560752 -0.001683011 -0.000390836 -0.003584669 0.088089238 0.021310910 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -494.863312436380 -494.863398045721 -0.000085609341 -494.863398568307 -0.000000522586 -494.863421555213 -0.000022986906 -494.863416411862 0.000005143351 -494.863421770722 -0.000005358860 -494.863421994819 -0.000000224097 -494.863422005416 -0.000000010597 -494.863422010250 -0.000000004834 -494.863422010387 -0.000000000136 -494.863422010398 -0.000000000011 -494.863422010398 0.000000000000 -494.863422010 12 4.923124994766e+02 -2.260929585091e+03 7.190778547117e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 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 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 -18.843278 -14.028669 -14.025586 -10.028472 -9.986036 -9.985126 -9.968080 -9.964307 -9.933389 -9.915778 -9.909773 -1.019653 -0.855481 -0.844572 -0.784565 -0.734937 -0.714186 -0.632638 -0.591486 -0.567885 -0.547683 -0.508762 -0.463488 -0.439769 -0.414999 -0.402459 -0.383559 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15.955820 15.959120 15.947828 15.948074 15.956355 15.956091 15.957585 2.560275 2.145659 2.244769 1.713141 1.612423 1.459352 1.578833 1.495608 1.545750 1.545470 1.585019 1.130276 1.277417 1.015903 1.226108 1.328843 1.156963 1.275610 1.276346 1.520776 1.400850 1.187079 1.928694 1.546928 1.870191 1.473884 1.662786 1.793854 1.748094 1.862682 1.844707 1.875276 1.998239 2.274838 1.305614 1.365003 1.532562 1.337202 1.318121 1.446964 1.546947 1.340873 1.050913 1.209376 1.192180 1.010646 1.133557 1.140938 1.347191 1.715167 1.422679 1.455910 1.197650 1.244871 1.357635 1.335919 1.518853 1.739018 1.402164 1.617019 1.646510 2.078117 1.374249 1.382107 1.953764 1.434063 2.534828 1.591007 1.462798 1.934479 1.899123 2.094805 2.725182 2.077434 1.855128 1.819291 1.989236 1.962296 1.993813 1.931450 1.911957 1.998116 2.005622 3.349537 2.755167 3.295060 3.935718 3.381426 3.253698 2.867306 2.930033 3.109656 3.040802 2.490691 2.724009 2.667881 2.832959 2.768221 2.794426 2.740845 2.777898 2.697898 3.086940 2.732800 3.658817 3.571919 3.479666 5.328904 57.413779 57.403746 57.412306 57.400460 57.394262 57.391742 57.395524 57.385317 80.060386 80.058009 105.843383 4.923124994766D+02 PT1090.300S Wed Jan 3 11:20:13 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C H H H H H H H H H H -0.214413 0.004561 0.016250 -0.488301 0.324585 -0.248951 -0.690000 -0.697482 0.111032 -0.232437 -0.267323 0.244564 0.239954 0.244873 0.244592 0.253155 0.233982 0.227774 0.223999 0.234457 0.235127 0.00000 -9.98513 -9.96808 -9.96431 -9.93339 -9.91578 -9.90977 -1.01965 -0.85548 -0.84457 -0.78456 -0.73494 -0.71419 -0.63264 -0.59149 -0.56789 -0.54768 -0.50876 -0.46349 -0.43977 -0.41500 -0.40246 -0.38356 -0.37046 -0.35877 -0.35426 -0.34351 -0.33988 -0.33102 -0.31991 -0.31894 -0.31448 -0.31145 -0.30192 -0.29920 -0.23213 -0.09922 -0.05479 -0.01547 -0.01357 0.02575 0.06202 0.07009 0.07584 0.08761 0.09954 0.10329 0.11533 0.13503 0.13965 0.14265 0.14511 0.15505 0.16489 0.16694 0.17505 0.18429 0.19879 0.22627 0.23406 0.24155 0.24796 0.26271 0.26653 0.27778 0.28250 0.28843 0.30385 0.31544 0.33040 0.33560 0.36471 0.37075 0.38368 0.40005 0.40993 0.42375 0.43957 0.44627 0.46807 0.49724 0.50878 0.52813 0.54631 0.58722 0.60471 0.61950 0.63705 0.67428 0.72273 0.80794 0.81692 0.83594 0.84640 0.85257 0.86752 0.90370 0.95488 0.98021 1.01319 1.04704 1.05147 1.06490 1.07105 1.07403 1.09252 1.10168 1.11118 1.12793 1.19303 1.24688 1.32171 1.35100 1.41686 1.71576 22.29977 22.46450 22.54838 22.57830 22.59888 22.61238 22.63693 22.67657 31.47214 31.49229 41.49992 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 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 -18.84328 -14.02867 -14.02559 -10.02847 -9.98604 -9.98513 -9.96808 -9.96431 -9.93339 -9.91578 -9.90977 -1.01965 -0.85548 -0.84457 -0.78456 -0.73494 -0.71419 -0.63264 -0.59149 -0.56789 -0.54768 -0.50876 -0.46349 -0.43977 -0.41500 -0.40246 -0.38356 -0.37046 -0.35877 -0.35426 -0.34351 -0.33988 -0.33102 -0.31991 -0.31894 -0.31448 -0.31145 -0.30192 -0.29920 -0.23213 -0.09922 -0.05479 -0.01547 -0.01357 0.02575 0.06202 0.07009 0.07584 0.08761 0.09954 0.10329 0.11533 0.13503 0.13965 0.14265 0.14511 0.15505 0.16489 0.16694 0.17505 0.18429 0.19879 0.22627 0.23406 0.24155 0.24796 0.26271 0.26653 0.27778 0.28250 0.28843 0.30385 0.31544 0.33040 0.33560 0.36471 0.37075 0.38368 0.40005 0.40993 0.42375 0.43957 0.44627 0.46807 0.49724 0.50878 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13235 0.85932 0.94966 0.89596 1.00949 1.16196 1.25519 0.17754 0.34370 0.45063 1.16044 0.82961 0.95155 0.77595 0.81931 1.03455 0.84959 0.20388 0.16166 0.23276 1.16046 0.82960 0.95441 0.76805 1.05434 0.79819 0.84682 0.15359 0.20944 0.23434 1.17423 0.81419 0.72396 0.68196 0.94616 0.85059 0.89079 0.18391 0.11519 0.10760 1.17460 0.81381 0.78636 0.33787 0.77346 0.96006 0.73528 -0.01455 -0.05012 0.16733 1.17445 0.81416 0.75294 0.61818 0.82346 0.76524 0.98405 0.03644 0.07486 0.19538 1.17425 0.81439 0.72673 0.68902 0.93456 0.92657 0.84121 0.22180 0.22737 0.11535 1.17420 0.81434 0.72467 0.69804 0.86111 0.92461 0.93978 0.12011 0.20222 0.22424 1.17411 0.81427 0.73351 0.37311 0.86257 0.87675 0.94791 -0.08384 -0.09771 0.27439 1.17457 0.81363 0.78349 0.31407 0.80565 0.93282 0.79696 0.24350 0.13864 0.21285 1.17458 0.81364 0.78101 0.36073 0.94035 0.79456 0.79533 0.13425 0.25348 0.20771 0.50853 0.25019 0.50911 0.23911 0.51300 0.24060 0.51315 0.24259 0.50930 0.25071 0.50978 0.25655 0.50980 0.26090 0.50531 0.27094 0.50811 0.25913 0.50800 0.25753 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C H H H H H H H H H H -0.235818 -0.019310 -0.009246 -0.488588 0.315910 -0.239158 -0.671253 -0.683329 0.124942 -0.216184 -0.255632 0.241281 0.251772 0.246404 0.244269 0.239990 0.233669 0.229305 0.223749 0.232758 0.234467 0.00000 1.97249497e+00 -1.47732455e+00 3.15435940e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0136 -3.7550 0.8018 6.3150 -71.8486 -72.1610 -64.7093 3.2648 -2.6001 1.8862 -2.2757 -2.5880 4.8637 3.2648 -2.6001 1.8862 75.5562 -18.4629 47.5255 -12.4212 17.5359 20.8913 -1.8306 8.8699 24.8276 0.1145 -1716.4774 -1100.2945 -237.8617 -14.2731 -35.7307 -22.3512 137.7182 3.3213 111.0357 -419.6273 -297.5972 -209.9666 33.9584 2.3048 -11.4606 0 -494.863422 2.917E-9 4.317E-5 -1.6918924,-1.924116,3.6160083,2.4272731,-1.9330993,1.4023279 C01 [X(C8H10N2O1)] 1.972495 -1.4773246 0.3154359 @ -0.000014967 -0.000024531 0.000007087 -0.000022720 -0.000066274 0.000064275 0.000054092 0.000024076 -0.000049635 -0.000004229 0.000024548 -0.000003267 0.000031690 -0.000063738 -0.000105654 0.000025030 -0.000010389 0.000086310 0.000004809 -0.000011208 0.000005873 0.000022630 -0.000054443 0.000008687 -0.000034428 0.000112414 -0.000085384 -0.000010014 0.000027993 -0.000089939 -0.000018916 -0.000084354 0.000169330 0.000011098 0.000010313 0.000004353 -0.000011218 -0.000001702 0.000038307 -0.000020499 -0.000000015 -0.000002829 0.000007871 0.000026978 -0.000006511 0.000007593 0.000013355 -0.000011812 0.000007424 -0.000000343 -0.000018380 -0.000016553 0.000002475 -0.000003822 0.000000494 0.000018538 -0.000000388 -0.000010193 0.000027351 -0.000014093 -0.000008992 0.000028955 0.000007494 140.09839999999997 AuxInfo=1/0/N:7,8,4,6,10,11,9,5,2,3,1/E:(5,6)(9,10)/CRV:5.2,6.2,7.3,8.3,9.1,10.1/rA:21ON1N1CC3CCCC3C2C2HHHHHHHHHH/rB:;;;s1s4;s1;s4;s6;s5;s2s9;s3s9;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000231470 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:7,8,4,6,10,11,9,5,2,3,1/E:(5,6)(9,10)/CRV:5.2,6.2,7.3,8.3,9.1,10.1/rA:21ON1N1CC3CCCC3C2C2HHHHHHHHHH/rB:;;;s1s4;s1;s4;s6;s5;s2s9;s3s9;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2674.inp" -scrdir="/scratch/" chk=000231470-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 000231470 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000167 0.000054 0.028988 0.011576 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.111651e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 554.6757900302 130 304 130 40 40 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 21 21 21 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 0 140.09839999999997 AuxInfo=1/0/N:7,8,4,6,10,11,9,5,2,3,1/E:(5,6)(9,10)/CRV:5.2,6.2,7.3,8.3,9.1,10.1/rA:21ON1N1CC3CCCC3C2C2HHHHHHHHHH/rB:;;;s1s4;s1;s4;s6;s5;s2s9;s3s9;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.975983 0.000000 4.876341 4.401412 0.000000 2.368277 5.090693 3.622654 0.000000 1.368321 3.665405 3.528702 1.513557 0.000000 1.502544 3.396666 5.685307 3.817750 2.534101 0.000000 3.174568 5.828741 4.140042 1.554509 2.538993 4.520771 0.000000 2.416827 4.800258 7.110349 4.725340 3.737873 1.523162 5.288005 0.000000 2.480846 2.633029 2.636340 2.551678 1.399939 3.057558 3.412366 4.516628 0.000000 3.085306 1.197702 3.491329 3.912026 2.533262 2.933343 4.692930 4.448447 1.436417 0.000000 3.746968 3.466374 1.197592 2.894639 2.440082 4.490192 3.593085 5.926944 1.438769 2.423997 0.000000 2.436252 5.748567 4.599057 1.104286 2.128666 3.919810 2.187099 4.530045 3.370288 4.619165 3.866853 0.000000 3.265264 5.312354 2.959040 1.102875 2.154601 4.630060 2.187185 5.659641 2.700427 4.121924 2.519331 1.788733 0.000000 2.126886 2.937570 5.619249 4.213641 2.839007 1.103587 5.177981 2.192559 3.042635 2.647638 4.439650 4.314348 4.831573 0.000000 2.127096 2.971633 5.577577 4.167637 2.820035 1.103993 4.597324 2.193676 3.024379 2.657525 4.406731 4.505001 4.963849 1.801275 0.000000 3.697235 5.568370 3.578509 2.206679 2.835850 4.871400 1.103728 5.822108 3.268648 4.475501 3.180895 3.109799 2.533737 5.486054 4.723282 0.000000 4.089478 6.873721 4.690938 2.189467 3.487080 5.502076 1.103753 6.148597 4.372255 5.715307 4.353447 2.507712 2.525972 6.143227 5.657375 1.786435 0.000000 2.955929 5.948782 5.012852 2.204203 2.789308 4.161217 1.103799 4.693021 3.813430 4.902971 4.311588 2.548475 3.108033 5.000418 4.191104 1.794107 1.788876 0.000000 3.389729 4.931901 7.834735 5.744835 4.631217 2.157488 6.296005 1.104800 5.201018 4.845513 6.638054 5.604829 6.643289 2.537046 2.539682 6.743583 7.196160 5.682854 0.000000 2.671189 5.435359 7.391584 4.750497 3.977734 2.178293 4.999889 1.103060 4.895944 4.992587 6.243287 4.549900 5.786635 3.109012 2.538098 5.561185 5.805040 4.219388 1.790270 0.000000 2.668417 5.416247 7.420059 4.787253 3.988262 2.177491 5.532557 1.103022 4.904802 4.985922 6.263749 4.358619 5.670667 2.537116 3.109325 6.215731 6.273645 5.017342 1.790260 1.791780 0.000000 C8H10N2O 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 0 140.09839999999997 AuxInfo=1/0/N:7,8,4,6,10,11,9,5,2,3,1/E:(5,6)(9,10)/CRV:5.2,6.2,7.3,8.3,9.1,10.1/rA:21ON1N1CC3CCCC3C2C2HHHHHHHHHH/rB:;;;s1s4;s1;s4;s6;s5;s2s9;s3s9;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 1.2823561 0.8582496 0.5431615 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= 3741 NPrTT= 19176 LenC2= 3546 LenP2D= 12472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.61D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -494.661597115538 -494.718147088393 -0.056549972855 -494.728821393137 -0.010674304743 -494.515425613715 0.213395779421 -494.852455548608 -0.337029934892 -494.863116123882 -0.010660575274 -494.863350700079 -0.000234576197 -494.863364143772 -0.000013443692 -494.863366814649 -0.000002670877 -494.863368385316 -0.000001570667 -494.863415080628 -0.000046695312 -494.863414754323 0.000000326305 -494.863415200591 -0.000000446268 -494.863415181466 0.000000019125 -494.863415207551 -0.000000026086 -494.863415208220 -0.000000000669 -494.863415208294 -0.000000000074 -494.863415208316 -0.000000000022 -494.863415208313 0.000000000003 -494.863415208 19 4.923124754069e+02 -2.260929414341e+03 7.190777336954e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387153. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.45D-15 1.52D-09 XBig12= 2.43D+02 1.00D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.45D-15 1.52D-09 XBig12= 2.32D+02 3.34D+00. 63 vectors produced by pass 2 Test12= 5.45D-15 1.52D-09 XBig12= 1.50D+00 1.40D-01. 63 vectors produced by pass 3 Test12= 5.45D-15 1.52D-09 XBig12= 5.80D-04 2.73D-03. 38 vectors produced by pass 4 Test12= 5.45D-15 1.52D-09 XBig12= 9.96D-08 4.88D-05. 4 vectors produced by pass 5 Test12= 5.45D-15 1.52D-09 XBig12= 1.11D-11 3.11D-07. 2 vectors produced by pass 6 Test12= 5.45D-15 1.52D-09 XBig12= 1.31D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 296 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.342 -1.939 116.834 1.406 4.748 62.698 241.820 -16.212 236.119 2.137 21.824 98.594 (Enter /mnt/data/applications/G09/g09/l716.exe) PT646.100S Wed Jan 3 11:23:09 2018 -18.84328 -14.02867 -14.02559 -10.02848 -9.98604 -9.98513 -9.96808 -9.96431 -9.93339 -9.91578 -9.90977 -1.01966 -0.85548 -0.84457 -0.78457 -0.73494 -0.71419 -0.63264 -0.59149 -0.56789 -0.54768 -0.50876 -0.46349 -0.43977 -0.41500 -0.40246 -0.38356 -0.37046 -0.35877 -0.35426 -0.34351 -0.33988 -0.33102 -0.31991 -0.31895 -0.31448 -0.31145 -0.30193 -0.29920 -0.23213 -0.09922 -0.05479 -0.01547 -0.01357 0.02575 0.06201 0.07009 0.07583 0.08761 0.09954 0.10329 0.11533 0.13503 0.13965 0.14266 0.14511 0.15505 0.16488 0.16694 0.17506 0.18429 0.19879 0.22625 0.23406 0.24156 0.24796 0.26271 0.26653 0.27778 0.28250 0.28842 0.30385 0.31544 0.33040 0.33560 0.36470 0.37076 0.38368 0.40006 0.40995 0.42374 0.43956 0.44627 0.46806 0.49725 0.50881 0.52814 0.54631 0.58720 0.60471 0.61949 0.63707 0.67427 0.72272 0.80793 0.81693 0.83596 0.84639 0.85257 0.86752 0.90371 0.95488 0.98021 1.01318 1.04704 1.05146 1.06490 1.07104 1.07402 1.09250 1.10170 1.11118 1.12792 1.19303 1.24689 1.32172 1.35099 1.41687 1.71577 22.29977 22.46450 22.54838 22.57830 22.59888 22.61238 22.63693 22.67657 31.47213 31.49229 41.49992 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 O N N C C C C C C C C H H H H H H H H H H -0.235810 -0.019338 -0.009238 -0.488548 0.315855 -0.239165 -0.671240 -0.683312 0.124901 -0.216077 -0.255640 0.241271 0.251762 0.246419 0.244266 0.239979 0.233667 0.229284 0.223746 0.232760 0.234459 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.235810 -0.019338 -0.009238 0.004485 0.315855 0.251520 0.031689 0.007652 0.124901 -0.216077 -0.255640 0.00000 1.75958234e+00 -1.75089436e+00 -1.05552266e-01 1.29341837e+02 -1.93942241e+00 1.16833567e+02 1.40578532e+00 4.74828720e+00 6.26978293e+01 0.0002 0.0003 0.0004 1.6738 5.7181 12.6507 33.8630 41.4124 97.4486 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.6638 41.1515 97.4342 116.6773 131.8152 148.0889 177.7913 186.8288 220.0540 238.8118 278.0008 310.2818 389.1271 435.8849 456.3888 535.8161 585.8496 595.1490 618.9798 704.2409 770.3413 818.3791 844.7293 939.6549 1000.8461 1043.8250 1067.1304 1100.7740 1125.4148 1126.6360 1168.3479 1241.7039 1264.5457 1294.7333 1314.0863 1369.5735 1395.0623 1403.5592 1463.1069 1464.7154 1468.1193 1476.5793 1481.9702 1484.8782 1559.3859 2161.5993 2172.9841 2995.1449 3000.7115 3018.6295 3023.6862 3081.3802 3086.3052 3097.2709 3099.4739 3106.9237 3116.1092 4.3751 3.1827 2.9321 2.0308 4.3998 9.2514 2.1217 7.2402 1.4657 1.3440 3.2987 3.0239 2.7293 8.6165 11.7134 6.6016 6.2548 8.4563 6.5469 6.5118 1.4684 1.0935 2.1649 2.5657 2.0919 3.2393 1.9410 1.9279 1.9956 1.6256 9.6685 1.5187 1.1434 1.9471 1.4570 1.4571 1.2294 1.2868 1.0392 1.0821 1.0754 1.0437 1.0636 1.0722 7.1243 12.6208 12.6276 1.0346 1.0358 1.0573 1.0599 1.1020 1.1065 1.1002 1.0986 1.1031 1.1045 0.0029 0.0032 0.0164 0.0163 0.0450 0.1195 0.0395 0.1489 0.0418 0.0452 0.1502 0.1715 0.2435 0.9646 1.4375 1.1167 1.2648 1.7647 1.4779 1.9028 0.5134 0.4315 0.9102 1.3347 1.2346 2.0795 1.3023 1.3764 1.4892 1.2157 7.7760 1.3796 1.0773 1.9231 1.4824 1.6104 1.4097 1.4936 1.3107 1.3678 1.3656 1.3408 1.3763 1.3928 10.2070 34.7446 35.1305 5.4686 5.4952 5.6761 5.7093 6.1651 6.2099 6.2183 6.2184 6.2735 6.3192 0.3112 0.2627 0.5422 2.6391 2.0326 5.7534 0.4268 6.9882 0.2190 1.0641 0.6794 3.0885 0.1612 1.3254 0.3543 2.1449 6.8039 0.4499 2.1297 2.5480 4.7002 4.2692 7.1849 17.6364 20.8680 42.9267 80.4886 7.8169 4.7818 6.6922 74.3918 47.8029 0.7066 94.7893 20.5708 2.9060 22.4205 19.8493 15.7779 17.8233 10.0526 18.3896 13.3703 20.0747 240.6554 42.1074 40.6531 24.2373 14.8249 8.9578 10.7813 0.1012 0.6849 26.9814 17.5927 26.7925 35.0540 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.02 -0.02 0.09 -0.02 -0.05 0.22 0.02 -0.02 -0.23 0.03 -0.03 0.08 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