Gaussian 09 GINC-KIMIK2024 CBGUSER 000149255 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.1171 0 1 AuxInfo=1/0/N:9,6,12,10,11,4,7,8,5,2,3,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:26OCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s5;s6;s7;s8;s10s11;s2;s3;s4;s4;s6;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23678.inp" -scrdir="/scratch/" chk=000149255.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149255 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 2 3 3 4 13 5 14 6 15 16 7 8 9 17 18 10 19 11 20 21 22 23 12 24 12 25 26 1.4181 1.4336 1.4819 1.5203 1.0803 1.4791 1.0859 1.5273 1.0964 1.0973 1.4005 1.4005 1.5202 1.0965 1.0965 1.3949 1.0873 1.3948 1.087 1.0947 1.0946 1.0945 1.3947 1.0861 1.395 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 3 3 4 1 1 2 2 5 2 2 2 6 6 15 3 3 7 4 4 4 9 9 17 5 5 10 5 5 11 6 6 6 21 21 22 7 7 12 8 8 12 10 10 11 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 4 13 4 13 13 5 14 5 14 14 6 15 16 15 16 16 7 8 8 9 17 18 17 18 18 10 19 19 11 20 20 21 22 23 22 23 23 12 24 24 12 25 25 11 26 26 112.238 118.9197 118.9639 121.2112 114.4629 116.9216 115.8069 118.6282 117.6872 116.6773 111.5002 108.182 110.471 109.9489 109.6454 106.9788 120.391 120.3955 119.2133 111.4898 109.9168 109.8136 109.375 109.393 106.7336 120.3937 120.2773 119.329 120.3878 120.9927 118.6183 110.9943 111.0086 110.248 108.3277 108.0774 108.0791 120.0019 120.0004 119.9978 120.0061 120.0169 119.9769 119.9972 120.0068 119.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 4 4 13 13 1 1 1 3 3 3 13 13 13 1 1 2 2 14 14 2 2 2 15 15 15 16 16 16 3 3 8 8 3 3 7 7 4 4 4 17 17 17 18 18 18 5 5 19 19 5 5 20 20 7 7 24 24 8 8 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 14 5 14 6 15 16 6 15 16 6 15 16 7 8 7 8 7 8 9 17 18 9 17 18 9 17 18 10 19 10 19 11 20 11 20 21 22 23 21 22 23 21 22 23 12 24 12 24 12 25 12 25 11 26 11 26 10 26 10 26 154.4317 4.6557 1.7149 -148.061 -149.9985 88.981 -27.807 -83.9484 155.0311 38.2431 70.5391 -50.4814 -167.2694 -156.7596 23.3599 -90.1159 90.0036 59.9603 -119.9202 -178.8429 59.6996 -57.4331 -58.859 179.6835 62.5509 58.4912 -62.9663 179.901 -179.877 0.1186 0.0049 -179.9994 179.8887 0.2969 0.0068 -179.585 -60.3433 60.1985 179.9333 61.4285 -178.0297 -58.2949 178.0028 -61.4555 58.2794 -0.0092 179.9927 179.9951 -0.003 -0.0142 -179.9082 179.5872 -0.3068 0.0018 179.9842 179.9999 -0.0176 0.0099 -179.9726 179.9039 -0.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4694 LenP2D= 16115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.83D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00231 0.00404 0.00501 0.01714 0.02083 0.02123 0.02127 0.02145 0.02149 0.02158 0.02160 0.02171 0.02204 0.02759 0.03604 0.03641 0.03794 0.04894 0.04914 0.05567 0.05616 0.08254 0.08369 0.11935 0.12174 0.12216 0.13609 0.15242 0.15979 0.15994 0.15999 0.16001 0.16007 0.16012 0.16104 0.16109 0.17088 0.20744 0.21856 0.21995 0.22010 0.22473 0.23542 0.24988 0.28123 0.29436 0.30122 0.30946 0.31725 0.32947 0.33993 0.34075 0.34094 0.34173 0.34280 0.34301 0.34417 0.35066 0.35148 0.35209 0.35270 0.35276 0.35311 0.35807 0.37123 0.42017 0.42084 0.45764 0.46353 0.46514 0.50266 RFO step: Lambda=-4.74914551D-08. 1 2 3 0.00239786 0.00000260 0.00000000 0.00000176 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.85679 2.87124 2.84948 2.86513 2.08121 2.82365 2.07896 2.92774 2.09497 2.09269 2.68006 2.68127 2.91690 2.09429 2.09527 2.66932 2.07376 2.66667 2.07081 2.09042 2.09044 2.08842 2.67212 2.07084 2.67500 2.07094 2.07064 2.04014 1.96520 2.13057 2.02820 2.02788 2.04528 1.96934 2.14374 2.02645 2.01815 1.95682 1.90613 1.90283 1.91341 1.92162 1.86046 2.08958 2.11349 2.08010 1.96242 1.90721 1.91026 1.91444 1.91109 1.85533 2.10313 2.08846 2.09159 2.09943 2.07466 2.10845 1.93836 1.93773 1.94279 1.87813 1.88217 1.88199 2.09561 2.09243 2.09512 2.09959 2.09126 2.09230 2.08836 2.09702 2.09774 2.62310 -0.04376 -0.04274 -2.70960 -2.83830 1.32060 -0.70592 -1.60952 2.54938 0.52286 1.05640 -1.06788 -3.09440 2.74809 -0.40129 -2.31043 0.82337 0.35849 -2.79089 -3.10940 1.04371 -0.98143 -0.98929 -3.11936 1.13868 1.05214 -1.07793 -3.10307 3.11555 -0.02408 -0.01840 3.12516 -3.11974 0.06024 0.01411 -3.08910 -1.03927 1.04969 -3.13671 1.08670 -3.10753 -1.01074 3.11642 -1.07781 1.01898 0.00890 -3.13940 -3.13467 0.00022 -0.00033 -3.13314 3.10212 -0.03069 0.00505 3.13520 -3.12983 0.00032 -0.00932 -3.13947 3.12348 -0.00667 0.00007 0.00001 0.00000 -0.00001 -0.00002 -0.00005 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 0.00010 -0.00003 0.00001 -0.00004 -0.00007 -0.00002 0.00005 -0.00005 -0.00002 0.00000 -0.00005 -0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 -0.00008 -0.00003 0.00002 0.00006 0.00006 -0.00015 0.00005 -0.00021 0.00013 -0.00005 0.00010 0.00005 -0.00004 -0.00008 0.00003 0.00004 -0.00003 -0.00002 0.00000 -0.00005 0.00002 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00007 -0.00008 0.00000 0.00003 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00007 -0.00003 -0.00020 -0.00016 0.00124 0.00125 0.00114 0.00122 0.00124 0.00112 0.00134 0.00135 0.00123 0.00251 0.00264 0.00264 0.00277 0.00252 0.00265 0.00011 0.00013 0.00011 0.00017 0.00019 0.00018 0.00014 0.00016 0.00015 0.00013 0.00010 0.00000 -0.00002 -0.00007 -0.00003 0.00006 0.00009 0.00007 0.00011 0.00010 0.00001 0.00005 0.00004 0.00005 0.00009 0.00008 -0.00009 0.00004 -0.00006 0.00007 -0.00004 0.00000 -0.00007 -0.00003 0.00011 0.00003 -0.00002 -0.00010 -0.00005 0.00004 -0.00008 0.00000 0.00017 -0.00013 0.00004 -0.00008 -0.00004 -0.00007 0.00003 0.00009 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00012 0.00002 -0.00019 0.00023 0.00005 0.00004 -0.00014 -0.00003 0.00000 0.00004 0.00007 -0.00007 -0.00005 -0.00004 0.00000 0.00008 0.00001 0.00004 -0.00005 -0.00008 0.00001 0.00002 0.00003 0.00003 0.00000 0.00004 -0.00001 -0.00003 0.00002 0.00006 -0.00007 0.00002 -0.00003 0.00005 0.00000 -0.00002 -0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00003 0.00003 -0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00023 -0.00025 0.00051 0.00056 0.00052 0.00028 0.00033 0.00029 0.00056 0.00061 0.00057 0.00002 -0.00018 0.00014 -0.00006 0.00015 -0.00005 0.00021 0.00022 0.00020 0.00015 0.00015 0.00014 0.00022 0.00023 0.00021 -0.00028 -0.00029 -0.00008 -0.00009 0.00017 -0.00003 -0.00003 -0.00023 0.00006 0.00005 0.00004 0.00004 0.00003 0.00002 0.00007 0.00006 0.00005 0.00022 -0.00001 0.00023 0.00000 0.00001 -0.00021 0.00022 -0.00001 -0.00024 0.00008 -0.00001 0.00031 0.00013 -0.00019 0.00035 0.00003 0.00037 -0.00003 0.00001 -0.00007 -0.00008 -0.00014 0.00001 0.00015 -0.00005 -0.00003 0.00000 -0.00002 -0.00004 -0.00002 -0.00002 -0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00014 -0.00006 -0.00022 0.00025 0.00011 0.00010 -0.00028 0.00002 -0.00021 0.00017 0.00002 0.00003 0.00000 -0.00007 -0.00008 0.00011 0.00005 0.00001 -0.00007 -0.00009 -0.00004 0.00004 0.00004 0.00003 0.00002 0.00004 -0.00001 -0.00003 0.00004 0.00012 -0.00016 0.00002 0.00000 0.00003 0.00002 -0.00004 -0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00003 -0.00003 0.00000 0.00004 -0.00006 -0.00005 -0.00042 -0.00041 0.00175 0.00181 0.00166 0.00150 0.00156 0.00141 0.00190 0.00196 0.00181 0.00253 0.00246 0.00278 0.00271 0.00267 0.00260 0.00032 0.00034 0.00032 0.00032 0.00034 0.00032 0.00036 0.00039 0.00036 -0.00015 -0.00019 -0.00008 -0.00012 0.00010 -0.00007 0.00003 -0.00014 0.00012 0.00016 0.00014 0.00005 0.00008 0.00007 0.00012 0.00015 0.00013 0.00013 0.00003 0.00017 0.00007 -0.00003 -0.00022 0.00015 -0.00004 -0.00013 0.00010 -0.00003 0.00021 0.00008 -0.00015 0.00027 0.00003 2.85716 2.87120 2.84948 2.86506 2.08113 2.82351 2.07897 2.92789 2.09492 2.09266 2.68005 2.68125 2.91687 2.09427 2.09524 2.66928 2.07377 2.66669 2.07080 2.09041 2.09042 2.08842 2.67213 2.07082 2.67496 2.07093 2.07062 2.04000 1.96514 2.13035 2.02846 2.02799 2.04538 1.96906 2.14376 2.02624 2.01832 1.95684 1.90616 1.90283 1.91333 1.92153 1.86057 2.08963 2.11350 2.08003 1.96234 1.90717 1.91030 1.91448 1.91112 1.85536 2.10317 2.08845 2.09156 2.09947 2.07478 2.10829 1.93838 1.93773 1.94281 1.87815 1.88214 1.88197 2.09563 2.09243 2.09511 2.09959 2.09122 2.09234 2.08833 2.09702 2.09779 2.62304 -0.04381 -0.04316 -2.71001 -2.83655 1.32242 -0.70426 -1.60802 2.55095 0.52428 1.05830 -1.06592 -3.09259 2.75062 -0.39883 -2.30765 0.82608 0.36117 -2.78829 -3.10908 1.04406 -0.98111 -0.98897 -3.11902 1.13900 1.05250 -1.07755 -3.10271 3.11540 -0.02426 -0.01848 3.12504 -3.11964 0.06017 0.01413 -3.08924 -1.03914 1.04985 -3.13657 1.08675 -3.10744 -1.01067 3.11654 -1.07766 1.01911 0.00903 -3.13936 -3.13450 0.00029 -0.00036 -3.13336 3.10227 -0.03073 0.00492 3.13531 -3.12986 0.00053 -0.00924 -3.13962 3.12375 -0.00663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000012 0.007207 0.002398 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.245560e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 2 3 3 4 13 5 14 6 15 16 7 8 9 17 18 10 19 11 20 21 22 23 12 24 12 25 26 1.5117 1.5194 1.5079 1.5162 1.1013 1.4942 1.1001 1.5493 1.1086 1.1074 1.4182 1.4189 1.5436 1.1082 1.1088 1.4125 1.0974 1.4111 1.0958 1.1062 1.1062 1.1051 1.414 1.0958 1.4155 1.0959 1.0957 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 3 3 4 1 1 2 2 5 2 2 2 6 6 15 3 3 7 4 4 4 9 9 17 5 5 10 5 5 11 6 6 6 21 21 22 7 7 12 8 8 12 10 10 11 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 4 13 4 13 13 5 14 5 14 14 6 15 16 15 16 16 7 8 8 9 17 18 17 18 18 10 19 19 11 20 20 21 22 23 22 23 23 12 24 24 12 25 25 11 26 26 116.8916 112.5978 122.0727 116.2076 116.1892 117.1861 112.835 122.8271 116.1069 115.6315 112.1177 109.213 109.0241 109.6302 110.1005 106.5965 119.724 121.0939 119.1807 112.4387 109.2749 109.4499 109.6891 109.4975 106.3028 120.5003 119.6601 119.8395 120.2884 118.8694 120.805 111.0597 111.0237 111.3134 107.609 107.8407 107.8303 120.0699 119.8873 120.0417 120.2977 119.8202 119.8802 119.6545 120.1504 120.1919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D54 D55 D56 D57 D58 D59 D60 4 4 13 13 1 1 1 3 3 3 13 13 13 1 1 2 2 14 14 2 2 2 15 15 15 16 16 16 3 3 8 8 3 3 7 7 4 4 4 17 17 17 18 18 18 5 5 19 19 5 5 20 20 7 7 24 24 8 8 25 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 14 5 14 6 15 16 6 15 16 6 15 16 7 8 7 8 7 8 9 17 18 9 17 18 9 17 18 10 19 10 19 11 20 11 20 21 22 23 21 22 23 21 22 23 12 24 12 24 12 25 12 25 11 26 11 26 10 26 10 150.2927 -2.5073 -2.4487 -155.2486 -162.6226 75.665 -40.4461 -92.2187 146.0689 29.9579 60.5273 -61.185 -177.2961 157.454 -22.9924 -132.3779 47.1757 20.5402 -159.9061 -178.1553 59.8004 -56.2316 -56.6821 -178.7264 65.2416 60.2833 -61.7609 -177.793 178.5077 -1.3795 -1.0545 179.0583 -178.7477 3.4516 0.8083 -176.9924 -59.5457 60.1428 -179.7201 62.2634 -178.0481 -57.9111 178.5576 -61.7539 58.3832 0.5099 -179.8741 -179.6032 0.0129 -0.0191 -179.5158 177.7385 -1.7582 0.2894 179.6339 -179.3261 0.0185 -0.5341 -179.8784 178.9623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:9,6,12,10,11,4,7,8,5,2,3,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:26OCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s5;s6;s7;s8;s10s11;s2;s3;s4;s4;s6;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.418139 0.000000 1.433552 1.481885 0.000000 2.440181 1.520338 2.586397 0.000000 2.482496 2.546361 1.479075 3.890566 0.000000 3.717641 2.519158 3.337528 1.527306 4.417923 0.000000 3.738659 3.399080 2.498998 4.562004 1.400511 4.636310 0.000000 2.881860 3.398201 2.499015 4.855905 1.400465 5.620920 2.416045 0.000000 4.911517 3.870364 4.693376 2.518867 5.879154 1.520174 6.095523 7.071877 0.000000 4.882630 4.646526 3.780733 5.896699 2.425699 5.949037 1.394916 2.789833 7.414354 0.000000 4.262192 4.645663 3.780580 6.126700 2.425488 6.744434 2.789628 1.394800 8.235603 2.415918 0.000000 5.092624 5.157947 4.279939 6.567583 2.800866 6.883775 2.415880 2.416133 8.384906 1.394676 1.395024 0.000000 2.158685 1.080312 2.241029 2.199724 2.775904 2.905729 3.456092 3.473860 4.287641 4.524667 4.537991 4.979654 0.000000 2.142311 2.206900 1.085859 2.749041 2.192918 3.293904 2.895425 3.275123 4.470278 4.217595 4.486646 4.864286 3.125595 0.000000 2.918112 2.133948 3.445485 1.096382 4.674073 2.162718 5.420493 5.468063 2.756491 6.692304 6.730671 7.262708 2.466502 3.756513 0.000000 2.519968 2.163908 2.741833 1.097333 4.200267 2.159563 4.974524 5.124456 2.749301 6.346853 6.464868 6.986183 3.086312 2.562508 1.763192 0.000000 3.845971 2.763002 3.080060 2.162385 4.040069 1.096482 4.054019 5.364702 2.149220 5.373135 6.419731 6.423295 3.273932 2.799151 3.069998 2.512785 0.000000 4.121116 2.743547 3.723661 2.161097 4.535895 1.096516 4.595652 5.699729 2.149476 5.783173 6.693921 6.729678 2.704017 3.922974 2.512554 3.067224 1.759820 0.000000 4.080797 3.455356 2.717928 4.314109 2.163135 4.054977 1.087293 3.405863 5.433598 2.147978 3.876868 3.396636 3.585477 2.844073 5.245201 4.736573 3.325500 4.021183 0.000000 2.569894 3.468554 2.730312 4.867811 2.170392 5.884906 3.410239 1.086992 7.257789 3.876580 2.139951 3.391671 3.630065 3.513396 5.347779 5.027892 5.765217 6.051714 4.318211 0.000000 4.988085 4.197011 4.809204 2.781568 6.113195 2.168376 6.426575 7.287622 1.094738 7.792461 8.516328 8.736999 4.831815 4.383024 3.118738 2.559378 2.506828 3.067532 5.785138 7.399244 0.000000 5.205168 4.184347 5.248590 2.780595 6.454802 2.168478 6.784663 7.540128 1.094636 8.083537 8.727055 8.967035 4.462382 5.180004 2.566589 3.109697 3.067375 2.507449 6.215118 7.626799 1.774913 0.000000 5.806025 4.671654 5.397911 3.469437 6.446324 2.158849 6.439244 7.718203 1.094538 7.692163 8.790466 8.779086 4.989332 5.127236 3.759307 3.753145 2.475470 2.475662 5.640480 8.021963 1.772030 1.771967 0.000000 5.839319 5.450652 4.651563 6.583137 3.408929 6.409272 2.154169 3.875935 7.817536 1.086102 3.400179 2.153926 5.287218 4.974610 7.402200 7.067619 5.754608 6.166691 2.470566 4.962661 8.239896 8.535733 7.951286 0.000000 4.900095 5.449986 4.651585 6.947269 3.408800 7.684052 3.875668 2.154190 9.164240 3.399925 1.086041 2.153967 5.308380 5.376982 7.464590 7.255791 7.421112 7.632167 4.962902 2.458780 9.428712 9.597536 9.768872 4.296835 0.000000 6.149996 6.215152 5.365959 7.629616 3.886886 7.900328 3.400101 3.400227 9.401531 2.153954 2.154153 1.086020 5.970491 5.932288 8.303672 8.069218 7.426330 7.687335 4.291656 4.284595 9.780892 9.982681 9.750271 2.480812 2.480610 0.000000 2.2944938 0.4313463 0.3756520 -9.90176 -9.89972 -9.89935 -9.89683 -9.89177 -9.89066 -9.87965 -1.01548 -0.78475 -0.72547 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22.30881 22.46707 22.53224 22.56116 22.58025 22.62708 22.65307 22.67461 22.68117 22.69115 22.80111 41.54037 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 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 -18.76930 -9.94987 -9.94695 -9.91075 -9.90217 -9.90176 -9.89972 -9.89935 -9.89683 -9.89177 -9.89066 -9.87965 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13255 0.85906 0.96623 0.94917 1.23516 0.99533 1.15339 0.38813 0.26233 0.31867 1.17433 0.81398 0.76792 0.50025 0.90032 0.77210 0.92912 0.03381 0.05682 0.13063 1.17424 0.81398 0.76020 0.55140 0.92936 0.76359 0.94087 0.09067 0.08765 0.15128 1.17426 0.81418 0.72965 0.61201 0.86940 0.88537 0.93062 0.07949 0.11272 0.20318 1.17433 0.81391 0.75860 0.37646 0.90478 0.93040 0.78420 -0.13557 -0.19029 0.18389 1.17425 0.81430 0.72678 0.58279 0.87854 0.87453 0.92448 0.07464 0.10786 0.20776 1.17434 0.81403 0.75088 0.53115 0.92713 0.92762 0.78066 0.14129 0.12008 0.24338 1.17436 0.81402 0.75277 0.53964 0.91064 0.95389 0.76639 0.03852 0.22753 0.22859 1.17422 0.81434 0.72641 0.67362 0.87537 0.92560 0.92329 0.12688 0.22675 0.22656 1.17438 0.81412 0.75602 0.50356 0.91330 0.94461 0.76788 -0.01303 0.13928 0.22841 1.17438 0.81411 0.75650 0.50143 0.92663 0.93280 0.76509 0.08114 0.03139 0.23738 1.17438 0.81414 0.75567 0.51718 0.93293 0.92234 0.77029 0.13871 -0.01723 0.23560 0.52429 0.22472 0.52058 0.23884 0.51732 0.27096 0.51502 0.27085 0.51958 0.27130 0.51949 0.27623 0.52053 0.24086 0.51652 0.21281 0.51533 0.27022 0.51509 0.27164 0.51572 0.26452 0.52072 0.24864 0.52059 0.24714 0.52069 0.24642 -0.5329 -1.9915 -0.3007 2.0834 -65.0765 -73.4291 -72.6494 1.5920 -0.9738 -1.1399 5.3085 -3.0441 -2.2644 1.5920 -0.9738 -1.1399 56.1982 -7.7968 1.9284 26.2325 4.8141 -11.2912 -2.2410 6.0271 -0.8367 1.0749 -3179.9811 -590.4513 -148.8855 -50.3590 -25.3133 -19.4341 -3.2547 8.1023 3.1453 -616.1811 -589.8308 -131.1110 -1.5063 1.9748 -9.8463 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:9,6,12,10,11,4,7,8,5,2,3,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:26OCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s5;s6;s7;s8;s10s11;s2;s3;s4;s4;s6;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.511748 0.000000 1.519394 1.507879 0.000000 2.580220 1.516162 2.645818 0.000000 2.572107 2.636130 1.494210 3.972699 0.000000 3.913828 2.543203 3.499370 1.549292 4.564492 0.000000 3.844416 3.783554 2.519017 4.903191 1.418226 5.204905 0.000000 2.968620 3.202677 2.536857 4.703259 1.418866 5.379473 2.446788 0.000000 5.135610 3.918477 4.870418 2.570694 6.040678 1.543560 6.613863 6.898613 0.000000 5.006971 4.984588 3.820219 6.197253 2.457676 6.415481 1.412544 2.827115 7.855718 0.000000 4.367531 4.557939 3.829166 6.039298 2.454412 6.557987 2.822176 1.411139 8.097063 2.446206 0.000000 5.221536 5.302350 4.334840 6.683659 2.840882 7.011243 2.448744 2.451646 8.524865 1.414027 1.415547 0.000000 2.185827 1.101330 2.225627 2.232836 2.817403 2.885476 4.018943 2.963450 4.315632 5.006795 4.206443 5.086036 0.000000 2.194592 2.223504 1.100137 2.813207 2.205709 3.565301 2.712806 3.468304 4.741978 4.115587 4.645452 4.908616 3.141267 0.000000 2.965264 2.152678 3.484179 1.108610 4.777365 2.187086 5.847495 5.282589 2.791737 7.098039 6.639511 7.441829 2.584217 3.768708 0.000000 2.706238 2.149347 2.753437 1.107405 4.218655 2.192238 5.019270 5.135171 2.826932 6.398264 6.487868 7.031866 3.118395 2.517326 1.776707 0.000000 4.098153 2.787311 3.275831 2.182221 4.179946 1.108249 4.540644 5.184904 2.182541 5.736863 6.259208 6.498365 3.212593 3.162610 3.098673 2.533109 0.000000 4.251769 2.762295 3.878568 2.184872 4.699589 1.108767 5.398086 5.283358 2.180456 6.459200 6.364502 6.887352 2.656922 4.204832 2.552907 3.103741 1.774108 0.000000 4.172848 4.016590 2.724075 4.852701 2.180813 5.026573 1.097387 3.441658 6.295714 2.177640 3.919535 3.441885 4.460152 2.476417 5.890180 4.790603 4.214183 5.394113 0.000000 2.588695 2.984134 2.739181 4.484884 2.171498 5.348798 3.434229 1.095825 6.821354 3.922306 2.185402 3.449016 2.617420 3.781832 4.848629 4.994389 5.379839 5.201338 4.339282 0.000000 5.253996 4.250974 4.984313 2.833885 6.260658 2.198501 6.753983 7.255634 1.106203 8.068670 8.492593 8.855460 4.875643 4.626697 3.141882 2.639916 2.551178 3.107517 6.298693 7.221216 0.000000 5.376526 4.234473 5.401527 2.838035 6.619170 2.198052 7.358833 7.324661 1.106213 8.597122 8.568102 9.143069 4.525379 5.397459 2.605776 3.198173 3.108431 2.544692 7.144686 7.087009 1.785434 0.000000 6.054149 4.737148 5.615049 3.534622 6.640364 2.200902 7.062709 7.511969 1.105144 8.220528 8.610277 8.930276 5.010224 5.476165 3.812554 3.838089 2.526547 2.526825 6.696547 7.522968 1.787209 1.787099 0.000000 5.970481 5.898675 4.694547 7.000665 3.448447 7.085339 2.176876 3.922935 8.455245 1.095839 3.440709 2.179870 5.973982 4.807579 7.961549 7.131627 6.289205 7.169072 2.504625 5.018006 8.615278 9.277418 8.730108 0.000000 5.001318 5.253219 4.709567 6.754716 3.445697 7.318068 3.917997 2.174934 8.855231 3.439392 1.095893 2.179546 4.756702 5.601810 7.228450 7.277165 7.123873 7.022123 5.015321 2.517481 9.315346 9.234405 9.378937 4.346745 0.000000 6.287945 6.371361 5.430557 7.754491 3.936615 8.025357 3.442224 3.444373 9.537124 2.180950 2.182763 1.095734 6.091005 5.985421 8.500329 8.122264 7.490202 7.844697 4.347250 4.355998 9.893104 10.162004 9.891108 2.512993 2.512560 0.000000 2.0728721 0.4028328 0.3708073 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4678 LenP2D= 15978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.08D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.829250069152 -501.910301082363 -0.081051013211 -502.050008670976 -0.139707588613 -502.051137481700 -0.001128810724 -502.057668214856 -0.006530733156 -502.057894370927 -0.000226156071 -502.057898512560 -0.000004141633 -502.057901932517 -0.000003419957 -502.058053197385 -0.000151264868 -502.058053386376 -0.000000188991 -502.058053386484 -0.000000000108 -502.058053435844 -0.000000049360 -502.058053437409 -0.000000001565 -502.058053437503 -0.000000000094 -502.058053437508 -0.000000000005 -502.058053437517 -0.000000000009 -502.058053438 16 5.002990821446e+02 -2.479121389100e+03 8.211944863990e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.09657849e-01 -7.83522955e-01 -1.18294924e-01 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 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018962377 0.072089322 0.005841134 -0.048841500 -0.024744210 -0.004228901 0.013005787 -0.031034660 0.006259454 0.005972280 -0.006926168 -0.006618097 0.001528007 0.003979218 0.004394687 -0.001674975 0.000962294 -0.001497013 -0.005963588 -0.007165260 0.003091155 0.000673056 0.011609998 -0.000054954 -0.003391908 -0.005437396 0.000038288 0.001071396 -0.010314946 0.000372254 0.006957598 0.004779951 -0.002323525 0.013343947 -0.003061789 -0.003163768 0.009666281 -0.000492565 -0.011063985 -0.004059582 -0.001182434 0.008837431 -0.005706121 0.004005521 -0.004488556 0.001930739 0.003515012 0.005073523 0.005016687 -0.003250325 0.004781491 0.002626220 -0.003612738 -0.006524829 -0.005603640 -0.003875024 0.001467553 -0.005832344 0.004126925 0.000386661 -0.002708981 0.002964642 0.006039351 -0.004743177 0.003463504 -0.004291417 -0.004604265 -0.006398046 0.000472881 0.001382325 -0.006543219 -0.000149126 0.004542636 0.004691269 -0.001200567 0.006450744 -0.002148876 -0.001451123 0.072089322 0.012169591 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -502.074434078573 -502.074562041311 -0.000127962738 -502.074558897889 0.000003143422 -502.074563238331 -0.000004340442 -502.074542132872 0.000021105458 -502.074542129742 0.000000003130 -502.074542264199 -0.000000134457 -502.074542293206 -0.000000029007 -502.074542301804 -0.000000008598 -502.074542301964 -0.000000000160 -502.074542301975 -0.000000000011 -502.074542301985 -0.000000000010 -502.074542302 12 4.994359471916e+02 -2.451609654966e+03 8.079863961549e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -18.768249 -9.955157 -9.952855 -9.918687 -9.909356 -9.908910 -9.907826 -9.907515 -9.904411 -9.900998 -9.900651 -9.887075 -0.956733 -0.778418 -0.721748 -0.693784 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1.092064 1.106811 1.123683 1.161088 1.168970 1.200914 1.243900 1.272616 1.312718 1.383718 1.423313 1.481330 1.675010 22.298510 22.462651 22.517891 22.552674 22.571961 22.620292 22.643872 22.666738 22.674531 22.683872 22.773626 41.515917 29.118028 15.956216 15.957012 15.954811 15.955009 15.955943 15.955899 15.956279 15.954697 15.957177 15.958943 15.957734 2.292029 1.505630 1.393047 1.653224 1.609297 1.549941 1.738607 1.562298 1.440580 1.414026 1.325087 1.035735 1.222456 1.267096 1.190307 1.220562 1.362639 1.191625 1.152388 1.258378 1.423696 1.269661 1.027702 1.406111 1.409263 1.264412 1.467539 1.127724 1.510303 1.158485 1.670995 1.959382 1.530759 1.375878 2.117794 1.972909 1.021005 1.059340 1.282374 1.309417 1.408595 1.190996 1.155803 1.235918 1.200448 1.214752 1.170719 1.362061 1.034353 1.229626 1.128576 1.206276 1.437302 1.217428 1.272202 1.301968 1.356062 1.325715 1.217905 1.268652 1.294487 1.345007 1.601739 1.333894 1.399251 1.396817 1.470666 1.543975 1.602199 1.807589 1.747254 1.687133 1.482465 1.689276 1.872996 2.067199 1.673896 2.157007 1.865710 2.085920 1.802672 2.364036 2.310047 1.962488 2.003404 2.047333 1.628314 2.128075 1.683469 2.007751 3.105627 2.243060 2.136145 1.800646 2.245366 2.856876 2.302315 2.545759 2.769191 3.040559 2.932756 2.936751 2.948181 2.976905 3.001196 3.017571 2.984667 2.620631 2.945831 2.816561 2.917030 2.606965 2.559082 2.637560 2.598782 2.613691 2.588079 2.730716 2.688830 2.683447 2.897791 2.875982 2.899549 5.058420 57.411179 57.416538 57.411836 57.405804 57.408103 57.398528 57.386983 57.374727 57.390453 57.393135 57.380815 105.845793 4.994359471916D+02 PT1299.900S 2017-07-30T21:18:32.000+02:00 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 24 25 26 O C C C C C C C C C C C H H H H H H H H H H H H H H -0.260015 -0.079281 -0.263249 -0.410879 0.399287 -0.365942 -0.410561 -0.406333 -0.693041 -0.228525 -0.220860 -0.244007 0.250992 0.240583 0.211723 0.214138 0.209121 0.204284 0.238610 0.270672 0.214452 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1.00029 1.03023 1.04473 1.05214 1.06515 1.09206 1.10681 1.12368 1.16109 1.16897 1.20091 1.24390 1.27262 1.31272 1.38372 1.42331 1.48133 1.67501 22.29851 22.46265 22.51789 22.55267 22.57196 22.62029 22.64387 22.66674 22.67453 22.68387 22.77363 41.51592 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 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 -18.76825 -9.95516 -9.95286 -9.91869 -9.90936 -9.90891 -9.90783 -9.90752 -9.90441 -9.90100 -9.90065 -9.88707 -0.95673 -0.77842 -0.72175 -0.69378 -0.67581 -0.64681 -0.60069 -0.55473 -0.54834 -0.52790 -0.51682 -0.47147 -0.43071 -0.42731 -0.40658 -0.39572 -0.39370 -0.37447 -0.37194 -0.35565 -0.34683 -0.33263 -0.33046 -0.30974 -0.30382 -0.30186 -0.29536 -0.29074 -0.27284 -0.22816 -0.22000 -0.20824 -0.04633 -0.03934 0.03871 0.05192 0.08376 0.09520 0.10035 0.10379 0.11235 0.12852 0.13074 0.13256 0.14105 0.14724 0.15623 0.16323 0.17147 0.17557 0.18479 0.18933 0.19774 0.21107 0.21927 0.23115 0.24755 0.24931 0.26667 0.26846 0.27969 0.28757 0.29116 0.30130 0.30634 0.31656 0.33275 0.34063 0.34836 0.35759 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-0.00584 -1.90867 -0.05082 1.55746 1.11246 2.99846 0.80394 0.28240 0.23983 0.20062 -2.31935 0.06837 -0.07600 0.05175 0.09628 -0.00019 0.06310 -0.03439 0.00589 -0.02239 -0.05251 0.05542 -0.03326 0.00653 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13274 0.85892 0.97657 0.97260 1.18907 0.94141 1.17275 0.39788 0.29263 0.36808 1.17446 0.81397 0.76326 0.53718 0.89522 0.76119 0.89156 0.02728 0.08249 0.12182 1.17440 0.81393 0.75600 0.62020 0.91523 0.72854 0.93181 0.08199 0.11177 0.15561 1.17428 0.81419 0.72724 0.63076 0.86312 0.88693 0.92049 0.07033 0.13376 0.17863 1.17438 0.81399 0.75956 0.38763 0.88175 0.88436 0.82987 -0.11427 -0.13062 0.02655 1.17430 0.81433 0.72488 0.60449 0.86876 0.87180 0.90985 0.07771 0.12390 0.18204 1.17439 0.81406 0.75152 0.54967 0.89860 0.87825 0.83514 0.13036 0.14684 0.23216 1.17438 0.81404 0.75145 0.56631 0.89783 0.90154 0.81479 0.07275 0.19721 0.18763 1.17426 0.81438 0.72495 0.68682 0.86437 0.91885 0.91775 0.13089 0.22596 0.22818 1.17442 0.81416 0.75541 0.52419 0.89207 0.88993 0.82159 0.04510 0.16318 0.14813 1.17442 0.81414 0.75547 0.52433 0.89756 0.88033 0.82528 0.05719 0.08891 0.21269 1.17442 0.81417 0.75594 0.52842 0.91082 0.87143 0.81881 0.16166 0.05229 0.15183 0.51664 0.24596 0.51557 0.26451 0.51039 0.27960 0.51119 0.28171 0.51386 0.27771 0.51399 0.28673 0.51591 0.25453 0.51249 0.22583 0.51080 0.27603 0.51044 0.27771 0.51098 0.26957 0.51612 0.25775 0.51597 0.25778 0.51585 0.25523 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O C C C C C C C C C C C H H H H H H H H H H H H H H -0.302655 -0.068417 -0.289481 -0.399717 0.486799 -0.352050 -0.410998 -0.377930 -0.686419 -0.228177 -0.230312 -0.239793 0.237402 0.219919 0.210009 0.207098 0.208422 0.199275 0.229567 0.261676 0.213173 0.211853 0.219445 0.226129 0.226258 0.228924 0.00000 -2.51932320e-01 -8.86255856e-01 -3.57973795e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6403 -2.2526 -0.9099 2.5124 -64.0882 -75.5672 -71.5003 -0.2270 -1.3554 -6.8645 6.2970 -5.1819 -1.1151 -0.2270 -1.3554 -6.8645 44.4295 -3.1611 -8.1656 20.0095 -3.2838 -18.1537 5.8558 2.3829 -7.5503 -4.3152 -3271.0793 -556.4392 -274.2621 -34.7422 -66.0285 22.0242 -16.9404 -21.9909 2.0756 -628.0428 -609.7068 -134.2453 -19.7096 10.6269 15.9265 0 -502.0745423 2.803E-9 2.682E-5 4.6816725,-3.8526445,-0.829028,-0.1687758,-1.0077394,-5.1036079 C01 [X(C11H14O1)] -0.2519323 -0.8862559 -0.3579738 @ 0.000030769 0.000044813 0.000074239 -0.000017874 -0.000081544 -0.000122989 0.000063736 0.000004361 -0.000019249 0.000022225 0.000056947 0.000043871 -0.000067842 -0.000009019 0.000031001 -0.000016405 -0.000041297 -0.000016943 0.000024277 0.000007771 -0.000025817 -0.000013004 -0.000018655 0.000019940 0.000008372 0.000022355 0.000004754 -0.000020186 -0.000010215 0.000003478 0.000006009 0.000002031 0.000002565 0.000011213 0.000001534 0.000009966 -0.000019359 0.000009644 0.000015595 -0.000021457 0.000020499 0.000001719 0.000008116 -0.000013245 -0.000012673 0.000001302 -0.000000080 -0.000011171 -0.000004180 0.000008532 0.000000879 -0.000000774 0.000000747 0.000005603 -0.000002318 0.000003070 0.000010703 0.000027663 0.000003665 -0.000013276 -0.000002035 0.000004814 -0.000006547 0.000003463 0.000000385 -0.000003750 -0.000005317 0.000004492 0.000002440 -0.000004895 0.000001204 0.000005699 -0.000004234 -0.000011355 -0.000003593 -0.000007269 -0.000011455 0.000003556 148.1171 AuxInfo=1/0/N:9,6,12,10,11,4,7,8,5,2,3,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:26OCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s5;s6;s7;s8;s10s11;s2;s3;s4;s4;s6;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000149255 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:9,6,12,10,11,4,7,8,5,2,3,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:26OCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s5;s6;s7;s8;s10s11;s2;s3;s4;s4;s6;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24327.inp" -scrdir="/scratch/" chk=000149255-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 000149255 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000161 0.000044 0.017307 0.007005 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.537970e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 642.1127675109 148 344 148 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:9,6,12,10,11,4,7,8,5,2,3,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:26OCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s5;s6;s7;s8;s10s11;s2;s3;s4;s4;s6;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.511747 0.000000 1.519393 1.507878 0.000000 2.580219 1.516162 2.645817 0.000000 2.572107 2.636130 1.494210 3.972698 0.000000 3.913828 2.543203 3.499370 1.549292 4.564492 0.000000 3.844416 3.783554 2.519017 4.903191 1.418226 5.204905 0.000000 2.968621 3.202677 2.536857 4.703259 1.418865 5.379473 2.446788 0.000000 5.135610 3.918478 4.870418 2.570694 6.040678 1.543560 6.613863 6.898613 0.000000 5.006971 4.984588 3.820219 6.197253 2.457676 6.415481 1.412544 2.827115 7.855718 0.000000 4.367531 4.557939 3.829166 6.039298 2.454412 6.557988 2.822177 1.411139 8.097064 2.446207 0.000000 5.221536 5.302350 4.334840 6.683659 2.840883 7.011243 2.448745 2.451647 8.524865 1.414028 1.415547 0.000000 2.185827 1.101330 2.225626 2.232836 2.817402 2.885476 4.018943 2.963450 4.315632 5.006795 4.206443 5.086036 0.000000 2.194593 2.223504 1.100138 2.813207 2.205709 3.565302 2.712805 3.468304 4.741980 4.115587 4.645452 4.908616 3.141267 0.000000 2.965264 2.152678 3.484179 1.108610 4.777365 2.187085 5.847495 5.282589 2.791737 7.098039 6.639511 7.441829 2.584217 3.768709 0.000000 2.706237 2.149346 2.753436 1.107405 4.218654 2.192238 5.019270 5.135170 2.826932 6.398264 6.487867 7.031865 3.118394 2.517326 1.776707 0.000000 4.098153 2.787311 3.275831 2.182221 4.179946 1.108250 4.540644 5.184903 2.182542 5.736862 6.259208 6.498365 3.212592 3.162610 3.098672 2.533109 0.000000 4.251769 2.762295 3.878567 2.184872 4.699588 1.108767 5.398086 5.283357 2.180456 6.459199 6.364502 6.887351 2.656922 4.204832 2.552907 3.103740 1.774107 0.000000 4.172847 4.016589 2.724075 4.852700 2.180813 5.026572 1.097386 3.441658 6.295714 2.177640 3.919535 3.441885 4.460151 2.476416 5.890179 4.790602 4.214182 5.394112 0.000000 2.588695 2.984135 2.739181 4.484884 2.171498 5.348798 3.434229 1.095825 6.821355 3.922306 2.185402 3.449016 2.617420 3.781833 4.848630 4.994389 5.379839 5.201338 4.339281 0.000000 5.253996 4.250974 4.984313 2.833885 6.260657 2.198500 6.753982 7.255634 1.106203 8.068670 8.492593 8.855460 4.875643 4.626698 3.141882 2.639917 2.551178 3.107517 6.298692 7.221216 0.000000 5.376526 4.234473 5.401526 2.838035 6.619170 2.198052 7.358833 7.324661 1.106212 8.597122 8.568103 9.143069 4.525379 5.397459 2.605775 3.198173 3.108432 2.544693 7.144685 7.087009 1.785434 0.000000 6.054149 4.737148 5.615049 3.534622 6.640364 2.200902 7.062709 7.511969 1.105144 8.220528 8.610277 8.930276 5.010224 5.476165 3.812553 3.838089 2.526547 2.526825 6.696546 7.522968 1.787209 1.787099 0.000000 5.970482 5.898675 4.694547 7.000665 3.448448 7.085340 2.176876 3.922935 8.455245 1.095839 3.440709 2.179870 5.973982 4.807579 7.961550 7.131627 6.289205 7.169072 2.504626 5.018006 8.615278 9.277418 8.730108 0.000000 5.001318 5.253218 4.709567 6.754716 3.445696 7.318067 3.917997 2.174934 8.855231 3.439391 1.095893 2.179546 4.756702 5.601810 7.228450 7.277164 7.123872 7.022123 5.015321 2.517481 9.315346 9.234405 9.378937 4.346745 0.000000 6.287946 6.371361 5.430558 7.754491 3.936615 8.025357 3.442225 3.444373 9.537125 2.180950 2.182764 1.095734 6.091005 5.985422 8.500329 8.122264 7.490202 7.844697 4.347251 4.355998 9.893104 10.162004 9.891108 2.512993 2.512560 0.000000 C11H14O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:9,6,12,10,11,4,7,8,5,2,3,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:26OCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s5;s6;s7;s8;s10s11;s2;s3;s4;s4;s6;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0728721 0.4028327 0.3708073 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= 5050 NPrTT= 25494 LenC2= 4678 LenP2D= 15978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.08D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.866702674906 -501.936837511904 -0.070134836998 -502.060400710092 -0.123563198187 -502.064568434768 -0.004167724676 -502.074172315272 -0.009603880504 -502.074482616253 -0.000310300981 -502.074488757273 -0.000006141020 -502.074494560672 -0.000005803399 -502.074512480894 -0.000017920223 -502.074512555998 -0.000000075103 -502.074512591195 -0.000000035198 -502.074512645847 -0.000000054651 -502.074512650786 -0.000000004939 -502.074512650897 -0.000000000111 -502.074512650945 -0.000000000048 -502.074512650945 0.000000000000 -502.074512651 16 4.994361075526e+02 -2.451609854295e+03 8.079864665804e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453440. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.65D-15 1.23D-09 XBig12= 2.27D+02 7.56D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.65D-15 1.23D-09 XBig12= 4.81D+01 1.65D+00. 78 vectors produced by pass 2 Test12= 5.65D-15 1.23D-09 XBig12= 2.45D-01 6.35D-02. 78 vectors produced by pass 3 Test12= 5.65D-15 1.23D-09 XBig12= 4.71D-05 6.91D-04. 41 vectors produced by pass 4 Test12= 5.65D-15 1.23D-09 XBig12= 9.19D-09 1.12D-05. 3 vectors produced by pass 5 Test12= 5.65D-15 1.23D-09 XBig12= 5.59D-13 6.53D-08. 2 vectors produced by pass 6 Test12= 5.65D-15 1.23D-09 XBig12= 2.79D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 358 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.273 -11.516 107.870 -10.965 -13.720 87.544 243.660 -31.404 213.012 -28.712 -37.578 158.923 (Enter /mnt/data/applications/G09/g09/l716.exe) PT920.600S 2017-07-30T21:23:00.000+02:00 -18.76825 -9.95515 -9.95285 -9.91869 -9.90935 -9.90891 -9.90782 -9.90751 -9.90441 -9.90099 -9.90065 -9.88707 -0.95673 -0.77841 -0.72175 -0.69379 -0.67581 -0.64681 -0.60068 -0.55473 -0.54834 -0.52790 -0.51682 -0.47146 -0.43071 -0.42730 -0.40658 -0.39572 -0.39371 -0.37447 -0.37194 -0.35565 -0.34683 -0.33263 -0.33046 -0.30974 -0.30382 -0.30186 -0.29536 -0.29074 -0.27284 -0.22816 -0.22000 -0.20824 -0.04633 -0.03935 0.03872 0.05192 0.08376 0.09521 0.10035 0.10379 0.11235 0.12852 0.13074 0.13256 0.14104 0.14724 0.15623 0.16323 0.17147 0.17558 0.18479 0.18933 0.19774 0.21107 0.21927 0.23116 0.24754 0.24931 0.26667 0.26846 0.27969 0.28757 0.29117 0.30131 0.30635 0.31656 0.33274 0.34062 0.34836 0.35761 0.36022 0.37042 0.38071 0.38883 0.39089 0.39875 0.40427 0.40472 0.41174 0.42556 0.43400 0.44108 0.46159 0.47954 0.49783 0.50177 0.53346 0.56806 0.58085 0.60839 0.62231 0.63396 0.64003 0.66165 0.70207 0.71864 0.78646 0.81081 0.85519 0.86010 0.90739 0.91266 0.92390 0.95443 0.97642 0.98218 1.00029 1.03023 1.04474 1.05214 1.06515 1.09207 1.10681 1.12368 1.16109 1.16897 1.20092 1.24390 1.27262 1.31271 1.38371 1.42331 1.48133 1.67501 22.29851 22.46266 22.51789 22.55268 22.57197 22.62030 22.64388 22.66674 22.67453 22.68387 22.77363 41.51592 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O C C C C C C C C C C C H H H H H H H H H H H H H H -0.302673 -0.068343 -0.289465 -0.399750 0.486841 -0.352044 -0.410991 -0.377981 -0.686381 -0.228209 -0.230296 -0.239779 0.237371 0.219910 0.210014 0.207099 0.208421 0.199270 0.229562 0.261695 0.213154 0.211840 0.219441 0.226138 0.226248 0.228908 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.302673 0.169028 -0.069554 0.017362 0.486841 0.055648 -0.181430 -0.116286 -0.041946 -0.002071 -0.004048 -0.010871 0.00000 -2.38743462e-01 -8.68738478e-01 -4.06541656e-01 1.58272880e+02 -1.15162920e+01 1.07869887e+02 -1.09646603e+01 -1.37201700e+01 8.75436090e+01 -14.3022 -3.0202 -0.0005 -0.0003 0.0006 5.8095 35.2267 53.4168 67.4295 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.0950 53.3433 67.4228 82.6728 132.1921 187.0276 230.0618 256.8843 301.2480 373.7986 395.7373 404.0681 435.0072 530.9202 603.3955 614.2920 703.6568 725.5491 745.1176 763.6685 800.4530 823.4263 854.0465 880.2982 893.1443 921.0248 976.1496 988.5250 993.2207 996.4251 1026.1619 1043.9183 1051.5975 1070.0717 1085.6624 1112.5490 1148.9226 1172.0020 1183.3812 1200.6481 1220.1609 1240.7977 1274.5649 1289.0206 1302.9469 1334.9676 1349.2251 1385.7780 1391.0179 1413.5937 1446.5434 1465.5902 1474.2527 1477.2939 1486.5558 1486.7194 1592.2867 1615.8541 2971.0728 2975.1459 2982.4981 3013.8426 3041.1356 3063.8575 3072.2791 3076.1130 3077.8685 3116.0667 3126.6497 3138.7862 3150.2739 3164.3827 3.4352 4.0972 1.7797 3.0375 3.3322 4.0330 1.1498 3.0016 3.1161 4.8325 4.5885 2.8997 3.2555 3.3656 5.3476 6.4378 1.9468 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