Gaussian 09 GINC-KIMIK2065 CBGUSER 000233551 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 164.11979999999994 0 1 AuxInfo=1/0/N:13,11,12,8,9,7,10,5,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:23O1NN2C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s5;s6;s1s7;s8;s9s11;s10;s7;s7;s2;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11087.inp" -scrdir="/scratch/" chk=000233551.chk nprocshared=4 mem=3GB #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 000233551 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 3 3 4 5 5 6 7 7 7 8 8 9 9 10 11 11 12 13 13 13 10 4 5 16 4 6 7 6 8 9 10 14 15 11 17 12 18 13 12 19 20 21 22 23 1.2119 1.4174 1.406 1.0139 1.35 1.4094 1.4862 1.4413 1.4062 1.4086 1.5174 1.1189 1.119 1.3846 1.0852 1.3839 1.0882 1.4966 1.4207 1.0896 1.0891 1.1026 1.101 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 4 4 5 4 2 2 3 2 2 6 3 3 5 4 4 4 10 10 14 5 5 11 6 6 12 1 1 7 8 8 12 9 9 11 10 10 10 21 21 22 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 5 16 16 6 3 7 7 6 8 8 5 9 9 10 14 15 14 15 15 11 17 17 12 18 18 7 13 13 12 19 19 11 20 20 21 22 23 22 23 23 106.4128 125.9751 127.3782 105.8068 112.3037 123.4325 124.2377 105.8885 132.448 121.6619 109.5812 130.5215 119.8973 115.4276 108.3351 108.8544 111.014 108.7014 103.8623 116.9394 121.031 122.0296 117.8036 119.8087 122.3877 122.3827 122.3697 115.2376 121.8907 119.7252 118.3841 121.807 119.8305 118.3625 111.1855 111.2439 113.0743 106.4892 107.4131 107.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 5 5 16 16 4 4 16 16 6 6 4 4 2 2 2 3 3 3 2 2 8 8 2 2 6 6 3 3 5 5 4 4 14 14 15 15 5 5 17 17 6 6 18 18 1 1 1 7 7 7 8 8 19 19 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 4 4 4 4 5 5 5 5 4 4 6 6 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 3 7 3 7 6 8 6 8 2 7 5 9 10 14 15 10 14 15 3 9 3 9 11 17 11 17 12 18 12 18 1 13 1 13 1 13 12 19 12 19 11 20 11 20 21 22 23 21 22 23 9 20 9 20 0.8185 179.0304 175.5833 -6.2048 -0.8126 179.6574 -175.4808 4.9892 -0.4482 -178.6432 -0.0897 179.9271 26.5583 151.7176 -95.956 -155.4429 -30.2836 82.0428 0.5789 -179.4358 -179.8285 0.1568 179.3696 -0.6158 -0.0993 179.9153 179.8682 -0.1194 -0.1136 179.8989 -24.9604 156.1699 -148.7238 32.4065 97.6354 -81.2343 0.0063 179.9971 179.9916 -0.0177 0.0232 -179.9666 -179.9896 0.0206 -11.3589 107.1488 -132.2878 167.5109 -73.9814 46.5821 0.0323 -179.9778 -179.9585 0.0314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 138 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= 4851 NPrTT= 25056 LenC2= 4479 LenP2D= 15580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.44D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00531 0.01038 0.01428 0.01704 0.01771 0.01825 0.01927 0.01979 0.02037 0.02071 0.02150 0.02159 0.02199 0.02780 0.04174 0.04514 0.06294 0.07047 0.07385 0.10348 0.11812 0.14933 0.15385 0.16000 0.16002 0.16010 0.16023 0.16203 0.16448 0.22014 0.22421 0.23043 0.23984 0.24503 0.24738 0.25004 0.25763 0.29569 0.31613 0.31746 0.32287 0.33302 0.33401 0.33724 0.34136 0.34877 0.34938 0.35050 0.35122 0.35781 0.39778 0.41621 0.41746 0.42343 0.43669 0.44952 0.45383 0.47191 0.50757 0.54970 0.56839 0.93363 RFO step: Lambda=-6.54945202D-08. 1 2 3 0.00114634 0.00000109 0.00000000 0.00000083 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.38927 2.64097 2.64587 1.93681 2.54426 2.67428 2.84364 2.72094 2.66569 2.67175 2.89237 2.08942 2.10296 2.66693 2.06916 2.66460 2.06790 2.87008 2.69651 2.07062 2.07035 2.08052 2.09392 2.08679 1.87502 2.12993 2.27596 1.82825 1.96926 2.15640 2.15723 1.82928 2.31805 2.13585 1.92296 2.26687 2.09334 2.04927 1.89717 1.90974 1.91711 1.85272 1.82447 2.03750 2.13164 2.11405 2.05856 2.10002 2.12460 2.14125 2.11638 2.02549 2.12170 2.08175 2.07974 2.11941 2.08620 2.07757 1.92686 1.90191 1.94991 1.88849 1.92600 1.86858 0.00517 3.12152 3.08137 -0.08547 -0.00569 3.13478 -3.07447 0.06600 -0.00217 -3.11850 -0.00160 -3.13806 0.30867 2.49726 -1.80332 -2.86086 -0.67227 1.31033 0.00461 -3.14153 -3.13601 0.00104 3.14125 0.00038 -0.00163 3.14068 3.13627 -0.00511 0.00023 -3.14114 -0.29599 2.85742 -2.47467 0.67874 1.84545 -1.28432 0.00100 -3.14015 -3.14130 0.00074 -0.00085 3.14092 3.14053 -0.00089 -0.36420 1.70757 -2.51448 2.76576 -1.44566 0.61548 0.00022 -3.14154 3.14137 -0.00039 -0.00015 -0.00002 0.00003 0.00000 0.00004 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00004 -0.00007 0.00000 -0.00007 -0.00005 -0.00002 0.00000 0.00002 0.00021 -0.00002 -0.00002 -0.00002 0.00000 -0.00004 0.00000 0.00008 0.00004 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00004 0.00040 -0.00040 0.00005 -0.00002 -0.00004 0.00006 0.00004 -0.00005 0.00001 -0.00003 0.00000 0.00003 -0.00010 -0.00001 0.00012 0.00000 -0.00022 0.00025 -0.00004 0.00000 0.00005 -0.00005 -0.00001 0.00005 0.00005 0.00015 -0.00021 0.00003 0.00004 -0.00007 0.00001 0.00004 -0.00005 0.00008 0.00002 -0.00028 0.00009 -0.00002 0.00013 0.00004 0.00019 -0.00036 -0.00021 -0.00010 -0.00024 0.00031 0.00016 0.00004 -0.00011 -0.00010 0.00006 -0.00007 -0.00016 0.00020 0.00010 0.00001 0.00036 0.00012 -0.00002 0.00024 0.00010 0.00001 0.00012 -0.00015 -0.00005 -0.00015 -0.00017 0.00003 0.00001 0.00024 0.00044 0.00034 0.00054 0.00016 0.00036 0.00008 0.00008 -0.00002 -0.00003 -0.00009 -0.00004 -0.00008 -0.00002 0.00031 0.00049 0.00048 0.00011 0.00028 0.00028 0.00004 -0.00002 0.00004 -0.00001 -0.00014 -0.00008 0.00005 0.00003 0.00008 0.00003 -0.00003 0.00001 -0.00004 -0.00002 -0.00003 0.00005 -0.00005 -0.00002 -0.00003 -0.00003 -0.00002 0.00004 -0.00005 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00014 0.00014 -0.00004 0.00004 0.00011 -0.00014 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00020 0.00010 -0.00002 -0.00036 0.00013 -0.00008 0.00000 0.00006 -0.00006 0.00000 0.00004 -0.00004 0.00019 -0.00007 -0.00011 0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00002 -0.00011 -0.00003 0.00005 0.00010 0.00006 -0.00007 0.00016 0.00017 0.00003 0.00004 -0.00051 0.00004 -0.00036 0.00020 0.00028 0.00026 -0.00061 -0.00025 -0.00131 -0.00156 -0.00161 -0.00129 -0.00154 -0.00159 0.00071 0.00038 0.00022 -0.00010 -0.00060 -0.00037 0.00004 0.00027 -0.00031 -0.00028 0.00009 0.00012 0.00155 0.00113 0.00158 0.00115 0.00177 0.00134 0.00002 0.00007 -0.00020 -0.00015 -0.00003 0.00002 -0.00006 -0.00001 0.00031 0.00035 0.00028 0.00073 0.00078 0.00070 -0.00003 -0.00007 -0.00008 -0.00012 -0.00018 -0.00009 0.00009 -0.00004 0.00008 -0.00003 -0.00008 -0.00001 -0.00004 0.00000 0.00019 0.00003 -0.00006 -0.00004 -0.00003 -0.00007 -0.00002 0.00013 -0.00001 -0.00001 -0.00001 -0.00003 -0.00006 0.00000 -0.00004 0.00026 -0.00026 0.00001 0.00002 0.00007 -0.00009 0.00003 -0.00005 0.00002 -0.00003 0.00001 0.00002 0.00010 0.00009 0.00010 -0.00036 -0.00009 0.00017 -0.00005 0.00006 -0.00001 -0.00005 0.00004 0.00001 0.00024 0.00008 -0.00032 0.00003 0.00001 -0.00004 0.00002 0.00001 -0.00003 -0.00003 -0.00001 -0.00024 0.00019 0.00004 0.00006 0.00020 0.00036 -0.00033 -0.00017 -0.00061 -0.00020 -0.00005 0.00036 0.00032 0.00015 -0.00071 -0.00018 -0.00137 -0.00172 -0.00141 -0.00119 -0.00153 -0.00123 0.00083 0.00036 0.00047 0.00000 -0.00059 -0.00025 -0.00011 0.00022 -0.00046 -0.00044 0.00011 0.00012 0.00179 0.00157 0.00191 0.00169 0.00193 0.00170 0.00011 0.00015 -0.00022 -0.00017 -0.00012 -0.00002 -0.00013 -0.00003 0.00062 0.00084 0.00076 0.00085 0.00106 0.00098 0.00001 -0.00009 -0.00004 -0.00014 2.38909 2.64089 2.64595 1.93677 2.54434 2.67425 2.84356 2.72093 2.66566 2.67175 2.89256 2.08945 2.10290 2.66689 2.06914 2.66453 2.06789 2.87021 2.69650 2.07060 2.07034 2.08049 2.09387 2.08679 1.87498 2.13019 2.27571 1.82826 1.96928 2.15647 2.15715 1.82931 2.31800 2.13587 1.92293 2.26688 2.09336 2.04937 1.89726 1.90984 1.91674 1.85263 1.82464 2.03745 2.13169 2.11404 2.05851 2.10006 2.12461 2.14149 2.11646 2.02517 2.12173 2.08175 2.07970 2.11944 2.08621 2.07754 1.92683 1.90190 1.94968 1.88868 1.92604 1.86864 0.00537 3.12188 3.08104 -0.08564 -0.00630 3.13458 -3.07452 0.06636 -0.00185 -3.11834 -0.00231 -3.13825 0.30730 2.49555 -1.80474 -2.86205 -0.67380 1.30910 0.00543 -3.14117 -3.13554 0.00104 3.14067 0.00012 -0.00174 3.14090 3.13581 -0.00555 0.00035 -3.14102 -0.29420 2.85899 -2.47276 0.68042 1.84738 -1.28262 0.00111 -3.13999 -3.14152 0.00056 -0.00096 3.14090 3.14040 -0.00093 -0.36358 1.70840 -2.51372 2.76660 -1.44460 0.61646 0.00023 3.14156 3.14133 -0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000018 0.005794 0.001146 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.879993e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 3 3 4 5 5 6 7 7 7 8 8 9 9 10 11 11 12 13 13 13 10 4 5 16 4 6 7 6 8 9 10 14 15 11 17 12 18 13 12 19 20 21 22 23 1.2643 1.3975 1.4001 1.0249 1.3464 1.4152 1.5048 1.4399 1.4106 1.4138 1.5306 1.1057 1.1128 1.4113 1.095 1.41 1.0943 1.5188 1.4269 1.0957 1.0956 1.101 1.1081 1.1043 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 4 4 5 4 2 2 3 2 2 6 3 3 5 4 4 4 10 10 14 5 5 11 6 6 12 1 1 7 8 8 12 9 9 11 10 10 10 21 21 22 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 5 16 16 6 3 7 7 6 8 8 5 9 9 10 14 15 14 15 15 11 17 17 12 18 18 7 13 13 12 19 19 11 20 20 21 22 23 22 23 23 107.4305 122.0363 130.4031 104.7508 112.8303 123.5524 123.6005 104.8101 132.8144 122.3754 110.1773 129.8823 119.9398 117.4144 108.7001 109.4201 109.8422 106.153 104.5343 116.7402 122.1338 121.126 117.9468 120.3225 121.7307 122.6849 121.2596 116.052 121.5643 119.2753 119.1604 121.4334 119.5305 119.0362 110.4012 108.9716 111.7218 108.2023 110.3519 107.0619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 5 5 16 16 4 4 16 16 6 6 4 4 2 2 2 3 3 3 2 2 8 8 2 2 6 6 3 3 5 5 4 4 14 14 15 15 5 5 17 17 6 6 18 18 1 1 1 7 7 7 8 8 19 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 4 4 4 4 5 5 5 5 4 4 6 6 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 3 7 3 7 6 8 6 8 2 7 5 9 10 14 15 10 14 15 3 9 3 9 11 17 11 17 12 18 12 18 1 13 1 13 1 13 12 19 12 19 11 20 11 20 21 22 23 21 22 23 9 20 9 0.2964 178.8498 176.5494 -4.8972 -0.326 179.6096 -176.1541 3.7814 -0.1241 -178.6767 -0.0916 -179.7978 17.6854 143.0827 -103.3228 -163.9154 -38.5181 75.0764 0.2639 -179.9963 -179.6801 0.0597 179.9806 0.0216 -0.0932 179.9478 179.6951 -0.2926 0.0134 -179.9743 -16.959 163.7182 -141.7884 38.8888 105.7365 -73.5863 0.0572 -179.9172 -179.9833 0.0423 -0.0484 179.9614 179.939 -0.0511 -20.8671 97.8364 -144.069 158.4661 -82.8303 35.2642 0.0128 180.003 179.9872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13244 0.85925 0.97204 0.84466 1.30541 1.06341 1.04272 0.41067 0.24653 0.33176 1.15917 0.83106 0.82963 0.75153 0.97992 1.02774 1.10411 0.14141 0.23515 0.40461 1.15980 0.83027 0.88622 0.76751 0.90709 1.07447 0.93018 -0.06313 0.27638 0.30020 1.17441 0.81414 0.77222 0.31068 0.90989 0.80941 0.82217 -0.11487 0.11623 0.18936 1.17432 0.81398 0.76027 0.29990 0.83387 0.91120 0.85252 -0.08072 0.00494 0.16043 1.17433 0.81396 0.76202 0.38768 0.89386 0.88003 0.82862 -0.05070 0.11311 0.20295 1.17416 0.81414 0.72296 0.68869 0.87860 0.93137 0.91441 0.11087 0.20525 0.17963 1.17430 0.81412 0.74732 0.52111 0.90877 0.92018 0.81966 0.03993 0.19370 0.23503 1.17435 0.81406 0.75234 0.53732 0.91100 0.92357 0.79979 0.03444 0.18677 0.21546 1.17462 0.81391 0.79839 0.29930 0.92991 0.81048 0.73093 0.00953 0.05350 0.09883 1.17438 0.81415 0.75479 0.51011 0.92723 0.89492 0.79797 0.07981 0.04162 0.22001 1.17437 0.81415 0.75345 0.50954 0.93509 0.89116 0.79858 0.13202 0.02440 0.19872 1.17416 0.81427 0.72823 0.71308 0.88213 0.94260 0.93334 0.14701 0.24526 0.21787 0.49766 0.23368 0.49621 0.23563 0.47883 0.17174 0.51903 0.24209 0.51599 0.23341 0.51888 0.25565 0.51913 0.25380 0.50518 0.23588 0.50313 0.24249 0.50761 0.24450 2.9879 -0.9182 0.0585 3.1264 -56.1985 -77.5650 -77.9983 4.0898 5.1275 -0.8405 14.3888 -6.9777 -7.4110 4.0898 5.1275 -0.8405 33.0891 23.3788 -18.7599 -21.3447 28.4119 -0.7601 7.0766 6.0582 -10.6351 -13.6981 -2813.0248 -493.6428 -222.0086 142.9241 3.3549 145.6121 -80.1241 -43.2459 -94.1065 -628.6962 -587.4527 -124.3904 -18.4765 -9.7744 49.9380 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:13,11,12,8,9,7,10,5,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:23O1NN2C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s5;s6;s1s7;s8;s9s11;s10;s7;s7;s2;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.734862 0.000000 4.278734 2.286035 0.000000 2.939960 1.397542 1.346366 0.000000 4.107238 1.400132 2.341278 2.255165 0.000000 4.840204 2.250381 1.415170 2.187616 1.439862 0.000000 2.455874 2.557768 2.513853 1.504789 3.704354 3.649952 0.000000 5.051151 2.575818 3.680892 3.649977 1.410625 2.497645 5.059190 0.000000 6.238636 3.594021 2.562712 3.577303 2.470651 1.413827 4.997036 2.901025 0.000000 1.264350 3.013152 3.842026 2.593829 4.379832 4.741471 1.530578 5.556891 6.144642 0.000000 6.380661 3.770344 4.213840 4.582181 2.402721 2.816969 6.071478 1.411280 2.474461 6.767680 0.000000 6.878599 4.160762 3.785352 4.554661 2.793268 2.419857 6.046754 2.477120 1.410047 7.013756 1.426934 0.000000 2.428620 4.518469 5.045997 3.936994 5.864690 6.103110 2.586743 7.059083 7.477403 1.518781 8.251982 8.431822 0.000000 3.264103 3.365953 2.701718 2.133959 4.341206 4.005184 1.105672 5.727234 5.230379 2.171181 6.610277 6.405159 2.711850 0.000000 3.042568 3.166881 2.935408 2.148577 4.238118 4.097942 1.112841 5.574107 5.377594 2.128099 6.541705 6.460890 2.909664 1.754566 0.000000 2.030900 1.024914 3.242897 2.126777 2.207047 3.260659 2.800963 3.034394 4.568667 2.704826 4.381623 4.994308 4.195057 3.714981 3.409242 0.000000 4.990990 2.946287 4.538811 4.236714 2.198157 3.497628 5.503180 1.094954 3.995957 5.722627 2.188201 3.472377 7.212802 6.270169 6.028525 3.037865 0.000000 6.949447 4.430672 2.877199 4.115208 3.466257 2.181411 5.390198 3.995301 1.094286 6.682958 3.473662 2.192875 7.905674 5.442231 5.694239 5.441717 5.090239 0.000000 7.211319 4.711642 5.308958 5.629087 3.402107 3.912372 7.102834 2.169030 3.454686 7.706891 1.095723 2.181840 9.200915 7.671387 7.571899 5.197991 2.513169 4.365496 0.000000 7.971521 5.254793 4.711909 5.590467 3.888532 3.416956 7.066538 3.455910 2.170569 8.082720 2.180365 1.095581 9.482143 7.361795 7.450413 6.087600 4.360389 2.525660 2.492585 0.000000 2.587552 5.096382 5.953195 4.748567 6.485209 6.904998 3.496411 7.569091 8.305608 2.164390 8.844066 9.163959 1.100962 3.778954 3.729313 4.574850 7.574671 8.813763 9.732792 10.237392 0.000000 3.000285 4.901679 5.254283 4.266317 6.166792 6.321818 3.022891 7.359803 7.642543 2.151441 8.496929 8.619394 1.108056 2.802975 3.583272 4.647875 7.553508 8.018724 9.449098 9.641549 1.789428 0.000000 3.269698 5.020822 5.169861 4.212040 6.319533 6.367752 2.719928 7.596069 7.700403 2.183476 8.718109 8.763558 1.104282 2.685922 2.675721 4.843930 7.848268 8.011764 9.712513 9.784444 1.810307 1.779115 0.000000 2.5664584 0.4078680 0.3552907 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= 147 147 147 147 147 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25056 LenC2= 4468 LenP2D= 15518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.10D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -570.804948554640 -570.788571403469 0.016377151170 -570.999710941557 -0.211139538088 -571.032979180747 -0.033268239190 -571.052456056531 -0.019476875785 -571.055124915903 -0.002668859372 -571.055254738511 -0.000129822608 -571.055265128200 -0.000010389690 -571.055268491148 -0.000003362948 -571.055252616053 0.000015875095 -571.055252669520 -0.000000053467 -571.055252750134 -0.000000080614 -571.055252802508 -0.000000052373 -571.055252811233 -0.000000008725 -571.055252811706 -0.000000000473 -571.055252811730 -0.000000000024 -571.055252811736 -0.000000000006 -571.055252812 17 5.687128763296e+02 -2.783322392597e+03 9.170795370843e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17553222e+00 -3.61264735e-01 2.30146111e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.024855757 -0.062453627 -0.035165537 -0.012423843 0.019387740 0.006390021 0.006477803 -0.000261532 0.000493733 -0.018107745 -0.006339228 -0.005349988 0.004256622 0.002831718 0.003102268 0.008884073 -0.009537471 -0.002193066 0.002271919 0.016107498 0.010606888 0.016978854 -0.007587625 -0.000513772 0.014002488 0.009775605 0.006429699 0.022745419 0.051637700 0.032452173 -0.017055042 0.005011464 -0.000944801 -0.015618029 -0.005544636 -0.005129101 0.019519553 -0.003221181 -0.006062700 -0.002358420 -0.008302518 -0.000424891 0.002312867 -0.001487634 -0.004343218 0.007693899 -0.003138401 -0.000871336 -0.000923150 -0.006512047 -0.002922468 -0.000935416 0.003845165 0.001499666 -0.003163198 -0.002442010 -0.001568880 -0.003974822 0.002158172 0.000292812 -0.002119497 -0.001905454 -0.000525556 -0.002255285 0.004656602 -0.000841112 -0.001353292 0.003321699 0.005589166 0.062453627 0.014077482 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -571.062726320496 -571.062745282657 -0.000018962161 -571.062742234881 0.000003047777 -571.062745699270 -0.000003464389 -571.062745802946 -0.000000103677 -571.062745807446 -0.000000004500 -571.062745807712 -0.000000000266 -571.062745807777 -0.000000000065 -571.062745807765 0.000000000012 -571.062745808 9 5.683007222524e+02 -2.772024364011e+03 9.116748412410e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 -18.786489 -14.041829 -13.982509 -10.023565 -9.970865 -9.938763 -9.938365 -9.921595 -9.920960 -9.906764 -9.900905 -9.898356 -9.897114 -0.982062 -0.930539 -0.798608 -0.765460 -0.734707 -0.690279 -0.668376 -0.645450 -0.564057 -0.548916 -0.537745 -0.505492 -0.478123 -0.453007 -0.443174 -0.431186 -0.420313 -0.399878 -0.393527 -0.388610 -0.383430 -0.370228 -0.364754 -0.355260 -0.332033 -0.317634 -0.308038 -0.294184 -0.264831 -0.233359 -0.215270 -0.201780 -0.195442 -0.091280 -0.046152 -0.010960 0.010436 0.059820 0.090030 0.099182 0.104828 0.112317 0.119682 0.122897 0.135104 0.139338 0.147304 0.156168 0.158507 0.163331 0.188610 0.193775 0.207953 0.211915 0.229186 0.236980 0.243700 0.249373 0.260727 0.265390 0.275444 0.284573 0.289889 0.305785 0.335843 0.337250 0.338575 0.354916 0.364589 0.372497 0.376839 0.382613 0.393184 0.396764 0.401663 0.406444 0.410462 0.418170 0.440652 0.448508 0.467174 0.479894 0.489597 0.490800 0.514235 0.517616 0.588814 0.589485 0.602440 0.616659 0.628281 0.637542 0.654300 0.662739 0.700876 0.712937 0.719562 0.738411 0.781926 0.836865 0.862386 0.895495 0.905950 0.928096 0.937732 0.953102 0.967244 0.978385 1.009326 1.045154 1.063559 1.076924 1.094305 1.114482 1.150449 1.182972 1.199782 1.218183 1.281252 1.381743 1.439337 1.461077 1.503998 1.606479 22.324564 22.413929 22.486374 22.549745 22.579455 22.593505 22.632720 22.645300 22.678512 22.777724 31.498471 31.579490 41.493435 29.117203 22.043944 22.046722 15.957884 15.955528 15.953825 15.954352 15.954622 15.953248 15.955472 15.956640 15.954942 15.956620 2.617975 1.806435 2.087726 1.538694 1.542286 1.489179 1.661406 1.678882 1.509385 1.677140 1.580266 1.644896 1.387500 1.442770 1.088279 1.467097 1.461605 1.121823 1.457645 1.390465 1.280036 1.170489 1.657774 1.514013 1.791953 1.467740 1.406761 1.112889 1.391536 2.315542 1.915137 1.305988 1.408048 2.024725 1.529251 1.586574 1.779504 1.129562 1.315588 1.358626 1.304800 1.358612 1.811912 1.355989 1.110469 1.178017 1.204082 1.293977 1.341758 1.556991 1.449398 1.253287 1.716677 1.560066 1.756803 1.160220 1.655497 1.213442 1.183425 1.250886 1.481136 1.483127 1.342308 2.055087 1.473432 1.371490 1.352986 2.041442 1.642689 2.451724 1.619459 1.994822 2.153165 1.921659 1.979797 1.696503 1.650437 1.807124 2.362475 2.193579 3.038020 1.995453 2.739763 1.565049 2.400684 2.244183 1.988942 1.946458 1.983993 2.809565 2.088812 2.344619 2.108100 2.630851 2.460741 2.430032 2.603607 2.578558 2.601488 2.771853 2.991407 2.840325 2.989475 2.902734 2.984573 2.864568 2.817826 2.743003 2.794391 2.720614 2.630041 2.753230 2.714444 2.679949 2.589876 2.845283 2.580285 2.499326 2.742122 2.858561 3.769851 2.904206 4.231277 5.093030 57.410590 57.414101 57.407504 57.408887 57.404670 57.385180 57.388289 57.394185 57.395718 57.381412 80.072294 80.068297 105.846515 5.683007222524D+02 PT1291.300S 2017-12-19T12:31:10.000+01:00 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 N N C C C C C C C C C C H H H H H H H H H H -0.208882 -0.464341 -0.068997 0.196352 0.269293 -0.005853 -0.620075 -0.374119 -0.349087 0.280605 -0.214968 -0.231473 -0.797956 0.268657 0.268168 0.349434 0.238876 0.250606 0.225475 0.227068 0.258943 0.254380 0.247893 0.00000 -9.93876 -9.93836 -9.92159 -9.92096 -9.90676 -9.90091 -9.89836 -9.89711 -0.98206 -0.93054 -0.79861 -0.76546 -0.73471 -0.69028 -0.66838 -0.64545 -0.56406 -0.54892 -0.53775 -0.50549 -0.47812 -0.45301 -0.44317 -0.43119 -0.42031 -0.39988 -0.39353 -0.38861 -0.38343 -0.37023 -0.36475 -0.35526 -0.33203 -0.31763 -0.30804 -0.29418 -0.26483 -0.23336 -0.21527 -0.20178 -0.19544 -0.09128 -0.04615 -0.01096 0.01044 0.05982 0.09003 0.09918 0.10483 0.11232 0.11968 0.12290 0.13510 0.13934 0.14730 0.15617 0.15851 0.16333 0.18861 0.19378 0.20795 0.21192 0.22919 0.23698 0.24370 0.24937 0.26073 0.26539 0.27544 0.28457 0.28989 0.30578 0.33584 0.33725 0.33858 0.35492 0.36459 0.37250 0.37684 0.38261 0.39318 0.39676 0.40166 0.40644 0.41046 0.41817 0.44065 0.44851 0.46717 0.47989 0.48960 0.49080 0.51424 0.51762 0.58881 0.58948 0.60244 0.61666 0.62828 0.63754 0.65430 0.66274 0.70088 0.71294 0.71956 0.73841 0.78193 0.83686 0.86239 0.89550 0.90595 0.92810 0.93773 0.95310 0.96724 0.97838 1.00933 1.04515 1.06356 1.07692 1.09430 1.11448 1.15045 1.18297 1.19978 1.21818 1.28125 1.38174 1.43934 1.46108 1.50400 1.60648 22.32456 22.41393 22.48637 22.54975 22.57945 22.59351 22.63272 22.64530 22.67851 22.77772 31.49847 31.57949 41.49343 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 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 -18.78649 -14.04183 -13.98251 -10.02357 -9.97086 -9.93876 -9.93836 -9.92159 -9.92096 -9.90676 -9.90091 -9.89836 -9.89711 -0.98206 -0.93054 -0.79861 -0.76546 -0.73471 -0.69028 -0.66838 -0.64545 -0.56406 -0.54892 -0.53775 -0.50549 -0.47812 -0.45301 -0.44317 -0.43119 -0.42031 -0.39988 -0.39353 -0.38861 -0.38343 -0.37023 -0.36475 -0.35526 -0.33203 -0.31763 -0.30804 -0.29418 -0.26483 -0.23336 -0.21527 -0.20178 -0.19544 -0.09128 -0.04615 -0.01096 0.01044 0.05982 0.09003 0.09918 0.10483 0.11232 0.11968 0.12290 0.13510 0.13934 0.14730 0.15617 0.15851 0.16333 0.18861 0.19378 0.20795 0.21192 0.22919 0.23698 0.24370 0.24937 0.26073 0.26539 0.27544 0.28457 0.28989 0.30578 0.33584 0.33725 0.33858 0.35492 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13253 0.85919 0.97387 0.87320 1.30803 1.04992 1.01350 0.42801 0.26999 0.33968 1.15916 0.83105 0.83037 0.74716 0.98327 1.03626 1.09923 0.13400 0.24739 0.39388 1.15981 0.83026 0.88640 0.77275 0.90291 1.06711 0.93949 -0.06871 0.27583 0.30060 1.17439 0.81414 0.77146 0.31644 0.90673 0.81865 0.82294 -0.11202 0.12136 0.18651 1.17432 0.81398 0.76043 0.29620 0.83117 0.91023 0.85781 -0.08139 0.00613 0.15044 1.17434 0.81396 0.76148 0.39675 0.89384 0.87464 0.82999 -0.05905 0.12168 0.20215 1.17418 0.81414 0.72434 0.68298 0.87399 0.92640 0.91697 0.11599 0.18814 0.18401 1.17434 0.81415 0.74592 0.54005 0.90082 0.90784 0.82008 0.03655 0.19549 0.23681 1.17438 0.81408 0.75159 0.55432 0.90523 0.91068 0.79941 0.03198 0.18691 0.21854 1.17473 0.81391 0.79851 0.33509 0.92671 0.79439 0.69814 0.00774 0.05649 0.11452 1.17442 0.81417 0.75452 0.52348 0.91885 0.88424 0.79741 0.07706 0.05623 0.21553 1.17441 0.81418 0.75308 0.52326 0.92853 0.87982 0.79707 0.13125 0.03669 0.19593 1.17419 0.81430 0.72771 0.72002 0.86851 0.94403 0.92928 0.13850 0.24159 0.20934 0.50197 0.22539 0.49864 0.22995 0.47124 0.17077 0.51439 0.25029 0.51338 0.24043 0.51598 0.26192 0.51601 0.26060 0.50445 0.23454 0.49991 0.24758 0.50616 0.25247 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 N N C C C C C C C C C C H H H H H H H H H H -0.247915 -0.461784 -0.066464 0.179407 0.280676 -0.009774 -0.601143 -0.372049 -0.347109 0.279766 -0.215908 -0.234200 -0.767463 0.272642 0.271415 0.357993 0.235326 0.246198 0.222104 0.223386 0.261007 0.252517 0.241371 0.00000 1.27208512e+00 -2.71555978e-01 -2.61217464e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2333 -0.6902 -0.0066 3.3062 -55.1051 -78.5850 -78.2947 4.5842 5.0115 -0.5915 15.5565 -7.9234 -7.6331 4.5842 5.0115 -0.5915 38.6472 23.9856 -18.2085 -20.3451 28.0533 1.3342 6.6886 6.0992 -10.1097 -15.0918 -2860.9736 -498.8698 -225.4816 144.9962 5.5186 151.9080 -89.9102 -35.9908 -102.7366 -640.8641 -604.3983 -123.2303 -18.5479 -6.0769 53.8615 0 -571.0627458 7.119E-9 3.336E-5 11.5658643,-5.8908353,-5.675029,3.408276,3.7259276,-0.4397466 C01 [X(C10H10N2O1)] 1.2720851 -0.271556 -0.0026122 @ 0.000066574 0.000115104 0.000065361 0.000034229 -0.000007682 0.000028404 -0.000012846 0.000046838 -0.000002862 0.000017108 -0.000069605 -0.000016545 -0.000026651 0.000023742 -0.000047492 -0.000021696 -0.000013830 0.000044625 -0.000037799 0.000011348 0.000023523 0.000015694 0.000007561 -0.000013353 -0.000008980 -0.000003496 -0.000007311 -0.000075692 -0.000147978 -0.000063689 0.000005796 0.000008076 0.000007136 0.000015120 -0.000007164 0.000005875 0.000033647 0.000005924 -0.000018030 0.000021668 0.000003129 -0.000019768 -0.000002720 0.000013773 -0.000008517 0.000002744 -0.000000084 -0.000007006 -0.000005719 0.000008538 0.000003970 -0.000005216 -0.000007087 -0.000000077 0.000005364 0.000000749 -0.000000088 0.000003935 0.000000340 -0.000001930 -0.000012701 0.000003012 -0.000001923 -0.000006237 0.000012679 0.000023966 -0.000005621 -0.000003884 0.000005732 164.11979999999994 AuxInfo=1/0/N:13,11,12,8,9,7,10,5,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:23O1NN2C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s5;s6;s1s7;s8;s9s11;s10;s7;s7;s2;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000233551 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:13,11,12,8,9,7,10,5,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:23O1NN2C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s5;s6;s1s7;s8;s9s11;s10;s7;s7;s2;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11750.inp" -scrdir="/scratch/" chk=000233551-Freq.chk nprocshared=4 mem=3GB #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 000233551 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 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 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 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 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| 0.000194 0.000045 0.083030 0.027120 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.490150e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 720.9860829840 150 352 150 46 46 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 0 164.11979999999994 AuxInfo=1/0/N:13,11,12,8,9,7,10,5,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:23O1NN2C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s5;s6;s1s7;s8;s9s11;s10;s7;s7;s2;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.734862 0.000000 4.278733 2.286034 0.000000 2.939960 1.397541 1.346366 0.000000 4.107238 1.400131 2.341277 2.255165 0.000000 4.840204 2.250380 1.415169 2.187615 1.439862 0.000000 2.455874 2.557768 2.513853 1.504789 3.704354 3.649952 0.000000 5.051150 2.575817 3.680891 3.649975 1.410624 2.497646 5.059189 0.000000 6.238635 3.594020 2.562711 3.577302 2.470651 1.413826 4.997036 2.901024 0.000000 1.264350 3.013153 3.842026 2.593829 4.379832 4.741471 1.530578 5.556890 6.144641 0.000000 6.380660 3.770344 4.213840 4.582181 2.402721 2.816970 6.071477 1.411281 2.474462 6.767680 0.000000 6.878599 4.160762 3.785351 4.554661 2.793268 2.419857 6.046754 2.477121 1.410047 7.013756 1.426935 0.000000 2.428620 4.518469 5.045998 3.936995 5.864690 6.103109 2.586744 7.059083 7.477402 1.518781 8.251982 8.431822 0.000000 3.264103 3.365952 2.701718 2.133959 4.341206 4.005183 1.105672 5.727233 5.230378 2.171181 6.610277 6.405159 2.711851 0.000000 3.042568 3.166882 2.935408 2.148578 4.238119 4.097942 1.112842 5.574107 5.377595 2.128099 6.541705 6.460890 2.909664 1.754567 0.000000 2.030900 1.024915 3.242897 2.126777 2.207047 3.260660 2.800963 3.034393 4.568667 2.704826 4.381623 4.994308 4.195058 3.714982 3.409243 0.000000 4.990990 2.946287 4.538810 4.236713 2.198156 3.497628 5.503179 1.094954 3.995957 5.722626 2.188201 3.472377 7.212801 6.270169 6.028526 3.037864 0.000000 6.949446 4.430671 2.877199 4.115207 3.466257 2.181411 5.390198 3.995300 1.094286 6.682957 3.473663 2.192874 7.905674 5.442230 5.694239 5.441717 5.090239 0.000000 7.211318 4.711642 5.308957 5.629086 3.402107 3.912372 7.102834 2.169031 3.454686 7.706891 1.095723 2.181840 9.200915 7.671387 7.571900 5.197990 2.513169 4.365496 0.000000 7.971521 5.254792 4.711909 5.590467 3.888532 3.416957 7.066538 3.455910 2.170570 8.082720 2.180365 1.095581 9.482143 7.361795 7.450414 6.087599 4.360389 2.525660 2.492585 0.000000 2.587553 5.096383 5.953195 4.748567 6.485209 6.904998 3.496411 7.569091 8.305608 2.164391 8.844066 9.163959 1.100962 3.778954 3.729313 4.574851 7.574672 8.813763 9.732792 10.237392 0.000000 3.000286 4.901680 5.254284 4.266318 6.166793 6.321818 3.022892 7.359803 7.642543 2.151442 8.496930 8.619394 1.108056 2.802976 3.583272 4.647876 7.553508 8.018725 9.449098 9.641549 1.789428 0.000000 3.269699 5.020822 5.169862 4.212040 6.319534 6.367752 2.719929 7.596069 7.700403 2.183477 8.718109 8.763559 1.104282 2.685923 2.675721 4.843931 7.848269 8.011764 9.712514 9.784444 1.810307 1.779115 0.000000 C10H10N2O 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 0 164.11979999999994 AuxInfo=1/0/N:13,11,12,8,9,7,10,5,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:23O1NN2C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s4;s5;s6;s1s7;s8;s9s11;s10;s7;s7;s2;s8;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.5664587 0.4078680 0.3552907 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25056 LenC2= 4468 LenP2D= 15518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.10D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -570.819350474520 -570.778436037898 0.040914436622 -571.005459618288 -0.227023580390 -571.035532758378 -0.030073140090 -571.056756876378 -0.021224118000 -571.062150029732 -0.005393153354 -571.062741363630 -0.000591333898 -571.062770872909 -0.000029509279 -571.062776013363 -0.000005140454 -571.062755063849 0.000020949514 -571.062755047915 0.000000015934 -571.062755217352 -0.000000169438 -571.062755246389 -0.000000029036 -571.062755261012 -0.000000014623 -571.062755261840 -0.000000000828 -571.062755261870 -0.000000000030 -571.062755261883 -0.000000000013 -571.062755261893 -0.000000000010 -571.062755262 18 5.683006692400e+02 -2.772024271804e+03 9.116747643184e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 402653184 MDV= 338431566 LenX= 338431566 LenY= 338408625 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= 11325 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= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861800. 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= 11325 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= 6.64D-15 1.39D-09 XBig12= 3.54D+02 1.04D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.64D-15 1.39D-09 XBig12= 9.80D+01 1.75D+00. 69 vectors produced by pass 2 Test12= 6.64D-15 1.39D-09 XBig12= 4.71D-01 9.03D-02. 69 vectors produced by pass 3 Test12= 6.64D-15 1.39D-09 XBig12= 2.28D-04 1.55D-03. 49 vectors produced by pass 4 Test12= 6.64D-15 1.39D-09 XBig12= 2.25D-08 1.86D-05. 9 vectors produced by pass 5 Test12= 6.64D-15 1.39D-09 XBig12= 2.91D-12 1.86D-07. 2 vectors produced by pass 6 Test12= 6.64D-15 1.39D-09 XBig12= 8.32D-16 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 336 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.011 -7.865 120.869 -3.026 -0.984 59.458 316.549 -13.774 276.013 -10.549 -4.416 92.891 (Enter /mnt/data/applications/G09/g09/l716.exe) PT784.800S 2017-12-19T12:34:43.000+01:00 -18.78648 -14.04182 -13.98252 -10.02356 -9.97087 -9.93877 -9.93837 -9.92160 -9.92096 -9.90677 -9.90091 -9.89836 -9.89712 -0.98206 -0.93054 -0.79861 -0.76546 -0.73471 -0.69028 -0.66838 -0.64545 -0.56406 -0.54892 -0.53775 -0.50549 -0.47812 -0.45301 -0.44318 -0.43119 -0.42032 -0.39988 -0.39353 -0.38861 -0.38343 -0.37023 -0.36475 -0.35526 -0.33203 -0.31764 -0.30804 -0.29419 -0.26483 -0.23335 -0.21527 -0.20178 -0.19544 -0.09128 -0.04616 -0.01096 0.01043 0.05982 0.09003 0.09918 0.10482 0.11231 0.11968 0.12289 0.13510 0.13934 0.14730 0.15617 0.15850 0.16332 0.18860 0.19374 0.20796 0.21191 0.22918 0.23697 0.24370 0.24937 0.26072 0.26537 0.27543 0.28456 0.28988 0.30578 0.33581 0.33724 0.33855 0.35491 0.36459 0.37248 0.37684 0.38258 0.39316 0.39677 0.40159 0.40646 0.41045 0.41813 0.44065 0.44852 0.46718 0.47989 0.48959 0.49078 0.51423 0.51762 0.58884 0.58950 0.60246 0.61666 0.62827 0.63756 0.65432 0.66275 0.70093 0.71293 0.71959 0.73843 0.78194 0.83686 0.86239 0.89549 0.90595 0.92811 0.93773 0.95309 0.96724 0.97840 1.00936 1.04516 1.06356 1.07695 1.09430 1.11450 1.15044 1.18300 1.19978 1.21819 1.28122 1.38175 1.43932 1.46107 1.50399 1.60646 22.32456 22.41393 22.48636 22.54974 22.57946 22.59351 22.63271 22.64530 22.67851 22.77772 31.49847 31.57949 41.49345 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 N N C C C C C C C C C C H H H H H H H H H H -0.247932 -0.461588 -0.066408 0.179183 0.280661 -0.009836 -0.601244 -0.372018 -0.347139 0.279804 -0.215908 -0.234131 -0.767471 0.272659 0.271451 0.357944 0.235357 0.246221 0.222122 0.223365 0.261016 0.252522 0.241372 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.247932 -0.103644 -0.066408 0.179183 0.280661 -0.009836 -0.057134 -0.136661 -0.100919 0.279804 0.006214 -0.010766 -0.012562 0.00000 1.29231178e+00 1.39820490e-01 -5.02595887e-02 1.86010726e+02 -7.86504977e+00 1.20868804e+02 -3.02631343e+00 -9.84193054e-01 5.94577686e+01 -7.2716 -3.5358 -0.0004 -0.0002 0.0001 8.3034 32.1731 68.4262 107.2290 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.1580 68.4244 107.2287 121.1999 151.6580 254.1834 268.6629 300.4253 308.1488 427.4199 451.7600 458.3085 509.4727 582.1504 587.3244 615.4452 646.7315 718.6883 753.6978 771.0162 784.6247 808.6262 830.4476 857.8646 860.6276 888.0300 937.5715 967.3946 975.8367 981.3436 1008.8344 1030.8976 1110.0747 1157.7849 1162.6468 1183.6771 1194.9596 1221.0915 1261.8543 1306.1817 1315.7890 1375.0707 1377.3384 1407.6663 1421.6928 1440.7890 1442.3539 1455.7717 1474.9559 1520.2011 1590.8822 1619.3579 1637.3174 2952.9816 2983.5353 3042.6963 3070.8926 3124.6624 3129.0732 3142.4072 3157.2459 3170.0866 3498.0011 3.0100 4.3799 1.6003 2.5236 2.5895 5.1415 5.6849 3.2587 4.3235 2.6357 2.5066 5.2634 4.4646 3.7538 5.1809 6.6448 4.6503 4.7232 1.2877 2.9000 1.4168 2.9076 2.1014 1.8700 1.9948 4.8300 1.3821 2.6159 1.3018 2.7552 2.1721 1.8036 1.6216 1.2155 1.8298 1.2695 1.8170 1.8815 2.7567 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