Gaussian 09 GINC-KIMIK2027 CBGUSER 000029382 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 171.55939999999998 0 1 AuxInfo=1/0/N:8,5,3,4,12,10,9,6,11,7,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:25ClOCCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s6;s5;s6;s7;s1s9;s10s11;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s10;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22040.inp" -scrdir="/scratch/" chk=000029382.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 000029382 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 35 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 12 11 7 25 4 5 13 14 6 15 16 8 17 18 7 9 10 19 20 21 11 22 12 23 12 24 1.7211 1.3625 0.9695 1.5303 1.5285 1.097 1.0977 1.5073 1.0964 1.099 1.5204 1.0962 1.0963 1.3878 1.388 1.3947 1.0946 1.0948 1.0944 1.3949 1.0873 1.3949 1.0867 1.3948 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 8 8 17 4 4 7 2 2 6 5 5 5 19 19 20 6 6 11 7 7 12 1 1 9 10 10 11 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 25 5 13 14 13 14 14 6 15 16 15 16 16 8 17 18 17 18 18 7 9 9 6 10 10 19 20 21 20 21 21 11 22 22 12 23 23 9 12 12 11 24 24 110.9247 111.2449 110.1753 109.7864 109.5036 109.4108 106.6065 111.7057 111.3641 109.0667 111.4599 108.6825 104.2378 111.513 109.8255 109.8917 109.2303 109.0389 107.2392 120.1941 118.7887 121.0172 121.2759 119.2294 119.4946 110.9881 111.0095 110.2591 108.3136 108.0941 108.0704 119.4812 120.3867 120.1319 120.0023 120.3625 119.6352 120.0612 119.9359 120.0029 120.0018 119.1835 120.8147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 15 15 16 16 3 3 3 17 17 17 18 18 18 4 4 9 9 4 4 7 7 2 2 6 6 6 6 22 22 7 7 23 23 1 1 9 9 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 10 6 15 16 6 15 16 6 15 16 8 17 18 8 17 18 8 17 18 7 9 7 9 7 9 19 20 21 19 20 21 19 20 21 2 10 2 10 11 22 11 22 12 23 12 23 1 12 1 12 11 24 11 24 10 24 10 24 18.4845 -161.3745 -178.5307 56.1217 -58.3741 59.8363 -65.5114 179.9929 -57.2783 177.3741 62.8783 178.3387 -60.4334 57.3073 -59.6378 61.5901 179.3308 56.8669 178.0948 -64.1645 -89.9586 89.9952 35.3361 -144.7101 149.6598 -30.3864 60.164 -60.3565 179.9117 -61.4097 178.0698 58.338 -178.3085 61.171 -58.5608 0.0955 179.9541 -179.8572 0.0013 -179.9594 -0.1117 -0.006 179.8417 179.8724 -0.1042 0.0109 -179.9657 -179.9789 -0.0017 0.173 -179.8498 -0.0185 179.9965 179.9583 -0.0267 179.9911 -0.0241 0.0139 179.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 150 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25941 LenC2= 4821 LenP2D= 16309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.23D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00337 0.00391 0.00453 0.00488 0.00538 0.01622 0.02152 0.02157 0.02159 0.02172 0.02176 0.02201 0.02243 0.02737 0.03524 0.03619 0.04171 0.04854 0.04885 0.05507 0.05557 0.05605 0.08381 0.08472 0.09542 0.12065 0.12271 0.12910 0.15884 0.15975 0.16000 0.16000 0.16010 0.16018 0.16785 0.20389 0.21911 0.22124 0.22281 0.23120 0.24115 0.24995 0.25032 0.25316 0.29694 0.29764 0.30092 0.30667 0.32857 0.33845 0.33978 0.34041 0.34080 0.34122 0.34179 0.34285 0.34319 0.34680 0.35148 0.35200 0.35542 0.42563 0.43010 0.46458 0.46681 0.47357 0.51149 0.51991 0.53477 RFO step: Lambda=-1.77987572D-07. 1 2 3 0.00266118 0.00000298 0.00000000 0.00000192 0.00000078 0.00000078 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 3.45478 2.66116 1.86897 2.94102 2.91991 2.09712 2.09302 2.87529 2.10349 2.08982 2.91698 2.09736 2.09574 2.69264 2.67665 2.66825 2.09052 2.09016 2.08849 2.65790 2.06879 2.66499 2.06674 2.66097 2.06638 1.93470 1.96618 1.92843 1.89619 1.91062 1.91222 1.84626 1.97919 1.90441 1.89304 1.93730 1.90729 1.83668 1.96736 1.91074 1.90496 1.91182 1.91181 1.85368 2.11404 2.11142 2.05747 2.13548 2.02846 2.11925 1.93924 1.93735 1.94414 1.87790 1.88127 1.88117 2.09855 2.08834 2.09630 2.09599 2.07620 2.11100 2.07662 2.08075 2.12580 2.06931 2.10529 2.10858 -0.02644 3.11367 3.11582 0.94674 -1.04531 0.97274 -1.19634 3.09480 -1.04536 3.06875 1.07670 3.12842 -1.02218 0.99998 -1.00174 1.13084 -3.13019 1.01553 -3.13507 -1.11292 -1.34047 1.77664 0.81065 -2.35543 2.82865 -0.33743 1.05014 -1.03886 -3.13524 -1.08183 3.11236 1.01597 -3.10847 1.08572 -1.01067 -0.02618 3.11698 3.13916 -0.00087 -3.11359 0.02815 0.00429 -3.13716 3.14078 -0.00303 -0.00229 3.13708 -3.14111 -0.00471 0.00034 3.13674 0.00198 -3.14159 -3.13734 0.00227 3.13787 -0.00174 0.00149 -3.13812 0.00008 0.00017 0.00006 0.00005 -0.00005 -0.00001 0.00003 -0.00006 0.00003 0.00000 -0.00001 0.00001 0.00002 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00001 0.00002 -0.00001 0.00001 -0.00007 0.00001 0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00005 -0.00001 -0.00004 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00030 0.00004 0.00018 0.00005 0.00001 0.00008 0.00002 -0.00006 0.00017 -0.00003 0.00002 0.00010 0.00002 0.00021 -0.00004 0.00001 0.00005 0.00005 0.00002 0.00001 0.00010 -0.00006 0.00002 0.00008 0.00006 -0.00032 0.00017 -0.00062 0.00012 0.00021 0.00000 0.00011 -0.00042 -0.00047 0.00063 0.00014 0.00018 -0.00001 -0.00002 0.00002 -0.00005 0.00002 0.00011 -0.00008 0.00001 0.00010 -0.00012 0.00000 0.00002 -0.00003 -0.00018 0.00005 0.00003 -0.00001 0.00008 0.00003 0.00023 -0.00022 -0.00001 0.00003 -0.00001 -0.00002 0.00012 0.00009 -0.00021 0.00011 -0.00004 -0.00007 -0.00161 -0.00182 0.00061 0.00109 0.00101 0.00067 0.00115 0.00107 0.00081 0.00129 0.00121 0.00056 0.00058 0.00046 0.00004 0.00006 -0.00006 0.00029 0.00031 0.00020 -0.00181 -0.00242 -0.00264 -0.00325 -0.00247 -0.00308 -0.00041 -0.00031 -0.00041 -0.00043 -0.00033 -0.00043 -0.00041 -0.00030 -0.00040 -0.00038 -0.00015 0.00022 0.00044 0.00039 0.00071 -0.00020 0.00011 -0.00012 -0.00002 -0.00033 -0.00023 -0.00008 -0.00015 -0.00039 -0.00047 -0.00003 -0.00006 -0.00013 -0.00017 0.00019 0.00023 0.00027 0.00030 0.00039 0.00033 0.00001 0.00013 -0.00019 -0.00011 0.00007 -0.00017 0.00002 0.00003 -0.00004 -0.00003 0.00006 -0.00005 0.00005 -0.00002 0.00000 -0.00001 -0.00001 -0.00007 -0.00001 0.00002 -0.00001 -0.00003 -0.00002 0.00008 -0.00002 -0.00025 0.00011 0.00004 0.00004 0.00009 -0.00017 0.00020 -0.00018 0.00019 0.00006 -0.00011 -0.00005 0.00005 -0.00003 -0.00003 0.00006 0.00000 0.00022 -0.00013 -0.00009 0.00003 -0.00014 0.00011 0.00013 -0.00005 -0.00004 -0.00003 -0.00001 0.00001 -0.00006 0.00000 0.00006 0.00001 -0.00011 0.00011 -0.00009 -0.00010 0.00020 -0.00016 0.00013 0.00003 -0.00189 -0.00090 0.00036 0.00007 0.00019 0.00050 0.00022 0.00034 0.00047 0.00018 0.00031 0.00039 0.00035 0.00037 0.00008 0.00004 0.00006 0.00024 0.00020 0.00021 -0.00120 -0.00148 -0.00091 -0.00119 -0.00090 -0.00117 -0.00024 -0.00025 -0.00020 -0.00024 -0.00025 -0.00020 -0.00027 -0.00028 -0.00022 0.00037 -0.00068 0.00063 -0.00041 0.00050 0.00044 0.00024 0.00018 -0.00093 -0.00074 0.00006 0.00024 0.00000 0.00029 0.00006 0.00035 0.00047 -0.00002 0.00028 -0.00021 -0.00035 0.00014 -0.00064 -0.00015 0.00009 0.00037 0.00019 0.00018 -0.00018 -0.00003 0.00009 -0.00023 0.00019 0.00000 -0.00002 0.00007 0.00008 0.00016 0.00001 0.00000 0.00004 0.00004 0.00002 -0.00006 0.00009 -0.00005 0.00001 0.00005 0.00004 -0.00024 0.00014 -0.00086 0.00023 0.00026 0.00004 0.00020 -0.00059 -0.00026 0.00045 0.00033 0.00024 -0.00012 -0.00007 0.00006 -0.00008 -0.00002 0.00017 -0.00008 0.00023 -0.00003 -0.00021 0.00003 -0.00011 0.00008 -0.00005 0.00000 -0.00001 -0.00004 0.00007 0.00004 0.00016 -0.00021 0.00005 0.00004 -0.00012 0.00009 0.00002 -0.00001 -0.00001 -0.00005 0.00010 -0.00004 -0.00350 -0.00272 0.00097 0.00116 0.00121 0.00117 0.00137 0.00141 0.00128 0.00147 0.00151 0.00095 0.00093 0.00083 0.00012 0.00010 0.00000 0.00053 0.00051 0.00041 -0.00302 -0.00390 -0.00355 -0.00444 -0.00337 -0.00426 -0.00065 -0.00056 -0.00060 -0.00068 -0.00058 -0.00063 -0.00067 -0.00058 -0.00062 -0.00001 -0.00083 0.00085 0.00003 0.00089 0.00114 0.00004 0.00029 -0.00104 -0.00076 -0.00027 0.00001 -0.00008 0.00014 -0.00033 -0.00011 0.00044 -0.00009 0.00015 -0.00038 -0.00016 0.00037 -0.00038 0.00015 3.45487 2.66153 1.86916 2.94120 2.91972 2.09709 2.09311 2.87505 2.10368 2.08982 2.91696 2.09743 2.09582 2.69280 2.67666 2.66825 2.09057 2.09020 2.08851 2.65785 2.06889 2.66495 2.06675 2.66102 2.06642 1.93446 1.96632 1.92757 1.89643 1.91087 1.91226 1.84646 1.97860 1.90415 1.89349 1.93763 1.90753 1.83656 1.96729 1.91080 1.90488 1.91180 1.91198 1.85360 2.11427 2.11139 2.05726 2.13550 2.02835 2.11933 1.93919 1.93735 1.94413 1.87785 1.88134 1.88121 2.09871 2.08812 2.09635 2.09602 2.07607 2.11109 2.07664 2.08075 2.12579 2.06925 2.10539 2.10854 -0.02994 3.11094 3.11678 0.94790 -1.04410 0.97391 -1.19497 3.09621 -1.04408 3.07022 1.07822 3.12937 -1.02125 1.00080 -1.00161 1.13094 -3.13018 1.01606 -3.13456 -1.11251 -1.34349 1.77274 0.80709 -2.35987 2.82528 -0.34168 1.04949 -1.03942 -3.13585 -1.08250 3.11178 1.01534 -3.10914 1.08514 -1.01129 -0.02619 3.11615 3.14001 -0.00084 -3.11270 0.02929 0.00433 -3.13687 3.13973 -0.00379 -0.00256 3.13710 -3.14119 -0.00457 0.00001 3.13662 0.00242 3.14151 -3.13720 0.00189 3.13771 -0.00137 0.00111 -3.13797 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000025 0.009949 0.002661 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.286920e-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 R25 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 12 11 7 25 4 5 13 14 6 15 16 8 17 18 7 9 10 19 20 21 11 22 12 23 12 24 1.8282 1.4082 0.989 1.5563 1.5451 1.1097 1.1076 1.5215 1.1131 1.1059 1.5436 1.1099 1.109 1.4249 1.4164 1.412 1.1063 1.1061 1.1052 1.4065 1.0948 1.4103 1.0937 1.4081 1.0935 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 7 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 8 8 17 4 4 7 2 2 6 5 5 5 19 19 20 6 6 11 7 7 12 1 1 9 10 10 11 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 25 5 13 14 13 14 14 6 15 16 15 16 16 8 17 18 17 18 18 7 9 9 6 10 10 19 20 21 20 21 21 11 22 22 12 23 23 9 12 12 11 24 24 110.85 112.6536 110.4912 108.6439 109.4702 109.5619 105.783 113.3991 109.1149 108.4631 110.9993 109.2798 105.234 112.7215 109.4771 109.1461 109.5391 109.5387 106.2079 121.1258 120.9757 117.8842 122.3537 116.2222 121.424 111.1101 111.002 111.3909 107.5957 107.789 107.7829 120.2378 119.6529 120.1093 120.0912 118.9572 120.9514 118.9813 119.2185 121.7995 118.5625 120.6245 120.8129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 15 15 16 16 3 3 3 17 17 17 18 18 18 4 4 9 9 4 4 7 7 2 2 6 6 6 6 22 22 7 7 23 23 1 1 9 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 10 6 15 16 6 15 16 6 15 16 8 17 18 8 17 18 8 17 18 7 9 7 9 7 9 19 20 21 19 20 21 19 20 21 2 10 2 10 11 22 11 22 12 23 12 23 1 12 1 12 11 24 11 24 10 24 10 -1.5147 178.3999 178.5231 54.2441 -59.8916 55.7339 -68.5451 177.3192 -59.8947 175.8263 61.6906 179.2455 -58.5666 57.2944 -57.3953 64.7926 -179.3464 58.1858 -179.6264 -63.7654 -76.8033 101.794 46.4465 -134.9562 162.0695 -19.3332 60.1686 -59.522 -179.6363 -61.9843 178.3251 58.2108 -178.1022 62.2072 -57.9071 -1.5002 178.5897 179.8605 -0.0496 -178.3956 1.6127 0.2459 -179.7459 179.9534 -0.1739 -0.1313 179.7415 -179.9721 -0.27 0.0196 179.7217 0.1137 180.0002 -179.7565 0.13 179.7867 -0.0995 0.0853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 171.55939999999998 AuxInfo=1/0/N:8,5,3,4,12,10,9,6,11,7,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:25ClOCCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s6;s5;s6;s7;s1s9;s10s11;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s10;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.873200 0.000000 5.856315 3.500156 0.000000 5.192245 2.856609 1.530258 0.000000 7.184652 4.605265 1.528489 2.524491 0.000000 3.990338 2.397020 2.513949 1.507344 3.867526 0.000000 4.510837 1.362466 3.337332 2.510449 4.690022 1.387829 0.000000 8.066886 5.641719 2.520402 3.878241 1.520428 5.033646 5.767608 0.000000 2.704227 3.666051 3.319354 2.492774 4.648640 1.388041 2.416200 5.713885 0.000000 3.999608 2.378466 4.557259 3.789120 5.990631 2.403542 1.394652 6.981158 2.789832 0.000000 1.721083 4.152137 4.544273 3.777561 5.958467 2.403737 2.789756 6.937030 1.394855 2.416030 0.000000 2.702539 3.653652 5.052330 4.282718 6.530128 2.775447 2.415869 7.494476 2.415988 1.394920 1.394846 0.000000 6.206055 3.046595 1.097032 2.168674 2.158567 2.766591 3.139957 2.757767 3.750003 4.309170 4.772136 5.002715 0.000000 5.340522 4.191473 1.097651 2.164193 2.157841 2.740886 3.725817 2.734665 3.096231 4.734806 4.257352 4.953919 1.759718 0.000000 6.021315 2.573310 2.183151 1.096387 2.760120 2.164112 2.697517 4.190612 3.344819 4.059545 4.515735 4.799772 2.560900 3.084146 0.000000 5.134823 3.843302 2.155952 1.098964 2.743233 2.130974 3.349365 4.147741 2.601651 4.497285 3.972056 4.743984 3.069256 2.505758 1.732762 0.000000 7.821736 4.414511 2.162060 2.769853 1.096212 4.174826 4.784663 2.147393 5.172011 6.156304 6.462094 6.879983 2.501051 3.065906 2.553629 3.096582 0.000000 7.144161 5.261727 2.162992 2.746015 1.096332 4.144090 5.178118 2.145031 4.705964 6.453298 6.081175 6.835950 3.067065 2.518029 3.053635 2.506817 1.765210 0.000000 8.359646 5.413983 2.781424 4.207673 2.168449 5.204391 5.698218 1.094641 6.011576 6.864604 7.127024 7.502492 2.567035 3.087942 4.435192 4.718997 2.504485 3.064229 0.000000 7.726608 6.128279 2.783320 4.191604 2.168805 5.179856 6.034517 1.094757 5.613833 7.134235 6.782325 7.462693 3.125736 2.543949 4.741412 4.351819 3.066125 2.500498 1.774775 0.000000 9.024398 6.495041 3.470950 4.677724 2.159142 5.956097 6.707266 1.094441 6.647520 7.969212 7.919187 8.507270 3.758200 3.741872 4.850351 4.816274 2.473759 2.472326 1.772061 1.771889 0.000000 2.856091 4.547150 3.378079 2.691330 4.498049 2.153028 3.400667 5.527747 1.087250 3.877078 2.156464 3.402174 4.061520 2.963127 3.650701 2.393877 5.156539 4.328683 6.002659 5.304696 6.390111 0.000000 4.853281 2.621328 5.368345 4.666566 6.761637 3.392061 2.158273 7.699265 3.876522 1.086706 3.398347 2.150779 4.957665 5.626517 4.774942 5.450972 6.820962 7.315011 7.461813 7.919055 8.678816 4.963770 0.000000 2.865371 4.522161 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-0.39100 1.43390 -1.40503 0.29218 -2.16818 -2.19524 -0.37155 -0.00432 -0.09013 -0.05243 -0.28632 -0.10298 -0.10459 -0.06608 -0.06878 0.05232 -0.02039 0.01271 -0.08645 0.01954 -0.06415 -0.05304 -0.05886 0.00000 0.00031 0.00009 0.00011 0.00005 0.00003 0.00003 0.00005 -0.00017 0.00003 0.00007 0.00000 -0.00004 0.00000 0.00000 0.00001 0.13123 -0.01974 0.04306 0.02597 -0.01447 0.07181 0.07210 0.06345 0.01150 0.16585 -0.02137 0.11735 0.00704 -0.06596 -0.02025 -0.03147 0.03344 -0.00210 -0.02242 0.02144 -0.06124 -0.05495 0.02565 0.00910 0.02220 0.01551 0.09224 0.02039 -0.06289 -0.00541 -0.00745 0.00102 0.02066 -0.00964 -0.04036 0.13510 0.01305 0.01240 0.02445 0.03291 0.05373 0.01183 -0.01917 -0.08459 -0.07361 -0.00944 0.02307 0.00989 -0.04576 -0.04182 0.01104 0.00725 0.03911 0.01930 0.04130 -0.00274 0.06774 -0.03934 0.01044 0.00300 0.01372 -0.01774 -0.00148 0.08216 -0.02976 0.07138 -0.08295 0.01784 0.02043 0.04667 -0.03599 -0.10152 -0.02196 0.03019 0.05669 0.00369 -0.04509 0.00215 0.02069 -0.01586 -0.06952 -0.11383 0.14473 0.07799 -0.11603 0.04629 0.05654 -0.00062 -0.03760 -0.06187 0.05751 0.01594 0.32939 -0.11237 0.10680 -0.17263 -0.05589 -0.03219 -0.16641 0.00261 0.15724 -0.48545 -0.46156 -0.54672 -0.40905 -0.32424 0.30788 -0.01094 -0.35550 0.36359 0.32660 -0.23842 -0.18202 -0.31315 -0.04399 -0.19200 -0.05104 0.08986 -0.19526 0.02087 -0.07177 -0.63099 0.00000 -0.00258 -0.00295 0.00425 -0.00295 -0.00020 -0.00462 0.00683 0.00071 0.00134 -0.00101 -0.00310 -0.00487 0.00225 -0.02860 0.00079 0.00001 0.00053 -0.00023 -0.00011 -0.00030 0.00015 -0.00029 0.00017 0.00091 -0.00020 -0.00030 0.00029 0.00031 -0.00015 -0.00004 -0.00002 -0.00018 -0.00094 -0.00072 0.01642 -0.01062 0.02193 0.03379 0.03192 0.01016 0.08845 -0.01565 0.07648 0.00174 -0.03388 -0.04161 -0.02646 0.02707 -0.01323 -0.04491 0.00334 -0.04891 -0.02056 0.01505 0.00457 0.01033 -0.00024 0.07707 0.02580 -0.02782 -0.01015 0.00184 0.01210 0.03049 -0.07988 -0.18482 1.09463 0.10386 -0.02943 0.19061 0.05969 0.29283 0.24379 -0.50129 -0.41584 -0.45181 -0.07669 0.12214 0.34455 -0.35533 -0.17934 -0.06374 0.05568 -0.00309 0.03609 0.57320 -0.23170 0.37907 -0.07531 -0.14657 -0.01709 0.16283 -0.08989 -0.27677 0.37258 -0.29042 0.27298 -0.76494 0.17641 -0.11482 0.47226 -0.47321 -0.52394 0.26790 -0.15591 -0.41690 0.07434 -0.29728 -0.14910 0.06154 -0.09034 -0.18025 -0.44301 0.04478 -0.31682 -0.06601 -0.06184 0.93294 -0.25860 0.00967 -0.17012 -0.03912 0.05387 -0.66413 0.08911 0.22618 0.45197 -0.09845 -0.00009 0.53784 -1.49496 0.56846 0.98260 0.73882 0.09707 0.87734 0.69300 0.78368 0.14941 1.11682 -0.10679 -0.38808 0.14437 0.03151 0.39956 -0.15205 0.44314 0.84688 -0.20200 0.86990 -0.15898 0.05195 0.48574 0.00446 0.00562 -0.01419 -0.02512 0.00259 -0.00866 0.00912 -0.03957 -0.00450 -0.01461 0.00728 -0.00809 0.02445 -0.01461 -0.00940 -0.00480 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 0.74380 1.22406 0.97423 1.00996 1.08581 0.92244 1.79652 1.79008 1.80260 0.22746 0.22784 0.22756 0.84839 0.76795 0.91922 0.81054 0.67558 0.96717 1.13220 0.85953 0.94415 0.87913 1.02375 1.15175 1.31844 0.20093 0.36861 0.51948 1.17428 0.81421 0.72806 0.59410 0.86902 0.92177 0.87949 0.04823 0.22442 0.11234 1.17420 0.81415 0.71855 0.69099 0.87464 0.93092 0.89556 0.07396 0.31884 0.14829 1.17425 0.81427 0.72601 0.58865 0.86485 0.92166 0.89022 0.05951 0.18993 0.12036 1.17427 0.81391 0.75006 0.34351 0.90247 0.91755 0.81630 -0.08467 -0.20450 0.17203 1.17432 0.81389 0.77092 0.29507 0.90316 0.83428 0.84779 0.01969 0.08918 0.16830 1.17421 0.81433 0.72627 0.67206 0.90742 0.92243 0.89477 0.19303 0.22366 0.16964 1.17432 0.81397 0.74894 0.51965 0.89994 0.93918 0.80722 0.04065 0.20071 0.22268 1.17431 0.81406 0.75041 0.52330 0.90232 0.94182 0.80339 0.06393 0.13553 0.23385 1.17432 0.81398 0.74785 0.61815 0.89684 0.84686 0.86976 0.02872 -0.02969 0.22876 1.17435 0.81407 0.75201 0.50595 0.93501 0.89958 0.79946 0.16584 -0.07090 0.21190 0.52027 0.27535 0.51696 0.25589 0.51864 0.25986 0.51649 0.24304 0.51960 0.28105 0.51888 0.27492 0.51536 0.27205 0.51509 0.26931 0.51570 0.26216 0.51687 0.22044 0.51467 0.23046 0.51597 0.23052 0.49212 0.14502 3.0495 -0.1328 -0.1915 3.0584 -76.4813 -83.3079 -80.8106 3.1120 -2.8860 -1.8569 3.7186 -3.1080 -0.6106 3.1120 -2.8860 -1.8569 31.5831 -38.1937 -6.2579 20.8771 -40.9637 3.4381 11.7081 -16.7509 -1.4710 3.3367 -3273.2971 -1042.3114 -228.5431 171.5360 -49.7416 131.4513 -12.8930 -1.2167 -5.1437 -708.2218 -598.3198 -202.1921 -15.5625 -7.6779 41.3706 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.55939999999998 AuxInfo=1/0/N:8,5,3,4,12,10,9,6,11,7,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:25ClOCCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s6;s5;s6;s7;s1s9;s10s11;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s10;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.025943 0.000000 6.178278 3.422150 0.000000 5.345357 2.967323 1.556318 0.000000 7.529002 4.563835 1.545148 2.581090 0.000000 4.123443 2.482132 2.572551 1.521536 3.944387 0.000000 4.619644 1.408225 3.317330 2.566462 4.705738 1.424882 0.000000 8.529300 5.516943 2.571512 3.961252 1.543599 5.143888 5.762597 0.000000 2.795048 3.745955 3.528863 2.557286 4.870578 1.416423 2.433998 6.014907 0.000000 4.108785 2.394561 4.587980 3.869628 6.045729 2.474237 1.411977 7.018868 2.823876 0.000000 1.828189 4.197896 4.727422 3.847461 6.161345 2.447653 2.791478 7.214169 1.406502 2.422917 0.000000 2.799704 3.698963 5.183647 4.383228 6.682214 2.861940 2.445246 7.674155 2.459336 1.410253 1.408123 0.000000 6.515005 2.848286 1.109747 2.205191 2.182227 2.809560 3.057421 2.796954 3.937664 4.274893 4.925704 5.087817 0.000000 5.743509 4.092417 1.107579 2.179672 2.181797 2.811518 3.694005 2.803737 3.368482 4.763608 4.500989 5.110985 1.768306 0.000000 6.130910 2.783218 2.189918 1.113121 2.777915 2.183569 2.807218 4.230984 3.370104 4.174666 4.557007 4.901763 2.592274 3.095867 0.000000 5.259776 4.015385 2.176058 1.105883 2.809152 2.156200 3.446964 4.238628 2.648360 4.618852 4.045062 4.868129 3.102668 2.503594 1.763215 0.000000 8.088739 4.402602 2.182410 2.813118 1.109875 4.224861 4.804830 2.181853 5.329074 6.204024 6.604563 6.998140 2.545345 3.097445 2.550112 3.151154 0.000000 7.478615 5.295371 2.177485 2.797496 1.109016 4.227227 5.233802 2.181208 4.922838 6.549843 6.292476 7.013445 3.094729 2.533239 3.070234 2.569991 1.774505 0.000000 8.824047 5.218012 2.842311 4.293409 2.199214 5.309263 5.660453 1.106258 6.308236 6.864443 7.393286 7.658138 2.614649 3.171007 4.479116 4.811504 2.548736 3.108556 0.000000 8.261167 5.991822 2.835515 4.280306 2.197702 5.307742 6.027557 1.106068 5.963341 7.176699 7.110393 7.668370 3.151929 2.615395 4.793910 4.447850 3.108239 2.548039 1.785210 0.000000 9.488160 6.411787 3.534528 4.777277 2.201942 6.078718 6.730485 1.105183 6.950456 8.029726 8.202540 8.701050 3.815886 3.818019 4.906130 4.927833 2.528153 2.525808 1.786696 1.786473 0.000000 2.915383 4.648970 3.677119 2.763978 4.815867 2.176946 3.431541 5.964933 1.094758 3.918550 2.172926 3.445784 4.340491 3.366499 3.659332 2.413341 5.380176 4.629658 6.437121 5.817204 6.822395 0.000000 4.983757 2.581956 5.337524 4.730298 6.749136 3.453560 2.164511 7.638046 3.917267 1.093673 3.424982 2.184361 4.842869 5.589511 4.885242 5.569668 6.810523 7.359760 7.345644 7.856961 8.642306 5.011996 0.000000 2.935012 4.574207 6.240298 5.476669 7.752536 3.955396 3.440034 8.696331 3.449198 2.180737 2.180813 1.093480 6.091865 6.115898 5.976764 5.940077 8.075353 8.091419 8.639666 8.650870 9.739524 4.345945 2.529772 0.000000 6.483631 0.989015 2.824163 2.468912 3.749669 2.538338 1.988134 4.758492 3.938570 3.237785 4.676927 4.426978 2.314043 3.688132 2.079641 3.531588 3.467734 4.506273 4.507339 5.349680 5.580728 4.674456 3.554579 5.384230 0.000000 1.3230709 0.3617896 0.2998396 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= 149 149 149 150 150 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25941 LenC2= 4788 LenP2D= 16137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.04D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 148 149 149 149 149 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -923.148633868753 -923.233312066731 -0.084678197979 -923.418620373360 -0.185308306629 -923.414023472384 0.004596900977 -923.426955398324 -0.012931925940 -923.428057712672 -0.001102314347 -923.428080345457 -0.000022632786 -923.428084801111 -0.000004455653 -923.428297099338 -0.000212298227 -923.428297352221 -0.000000252883 -923.428297304756 0.000000047465 -923.428297405648 -0.000000100893 -923.428297407311 -0.000000001663 -923.428297407422 -0.000000000110 -923.428297407446 -0.000000000025 -923.428297407440 0.000000000007 -923.428297407 16 9.206196326280e+02 -3.680105213138e+03 1.081789386124e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19976201e+00 -5.22320526e-02 -7.53488210e-02 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 17 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028117035 0.039155294 0.001513772 0.000407552 -0.033397893 0.004003900 0.005565746 -0.001251254 -0.006292608 -0.006724074 0.006192935 -0.002998507 -0.000584093 0.000289780 0.004610118 0.022351296 0.011312931 -0.015562893 -0.016366069 0.006763955 0.006895894 0.006058646 0.000762550 0.000099849 -0.007545734 0.009668490 0.001414106 -0.007668420 -0.010410182 0.003211567 0.017723622 -0.022971323 -0.000425908 -0.009740808 -0.004270140 0.003139825 0.000064803 -0.004966273 0.007051004 -0.002989910 0.004378081 0.002682353 0.004559192 -0.007699804 -0.002891675 0.001461328 0.004495502 -0.002085216 0.001732569 -0.006315611 -0.005203501 -0.001122873 0.004379774 -0.006515627 0.000636455 -0.004383365 0.005874560 -0.001236921 0.005769180 0.003962758 0.007765488 0.001302959 -0.000003276 0.002083382 0.004329438 -0.002293549 -0.000130719 -0.005183114 0.001203203 -0.005091395 0.000982781 0.001435784 0.016907972 0.001065310 -0.002825930 0.039155294 0.009737917 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -923.441583042946 -923.441631253291 -0.000048210346 -923.441631399346 -0.000000146055 -923.441941126003 -0.000309726657 -923.441940913977 0.000000212026 -923.441941341769 -0.000000427792 -923.441941431896 -0.000000090128 -923.441941452077 -0.000000020181 -923.441941452253 -0.000000000176 -923.441941452289 -0.000000000036 -923.441941452292 -0.000000000003 -923.441941452 11 9.197268874204e+02 -3.646998346234e+03 1.065796071012e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.697319 -18.798505 -9.973452 -9.961066 -9.928676 -9.920148 -9.920130 -9.919603 -9.914386 -9.907188 -9.903364 -9.889806 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-0.05212 -0.03647 0.20287 -0.55438 0.36935 0.28745 -0.24669 -0.42359 0.18584 -0.10270 -0.05553 0.03789 0.03512 0.31933 0.06759 -0.24378 -0.32310 -0.29926 0.24670 -0.57479 -0.42104 -0.31232 -0.13672 0.01349 -0.03614 0.69191 -0.06995 0.16139 0.51005 0.08875 -0.20239 0.66518 -1.07681 -0.45156 -0.77492 -1.44226 -0.52662 0.19913 0.77177 -0.46367 -0.10249 1.19436 0.15929 -0.24213 0.12542 -0.01105 0.36159 -0.27466 0.37917 -0.74364 0.29693 0.76716 -0.11836 -0.12929 0.36401 -0.00089 0.00924 -0.01208 -0.02615 0.00126 -0.00561 0.00760 -0.03555 -0.00372 0.00654 0.01157 -0.00110 -0.01944 -0.01804 -0.01792 -0.00509 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 0.74383 1.22403 0.97453 1.01044 1.08640 0.92914 1.79438 1.79055 1.80268 0.22805 0.22835 0.22786 0.81580 0.76698 0.91663 0.80960 0.74018 0.98471 1.13230 0.85944 0.94783 0.90017 1.03433 1.14222 1.27901 0.24216 0.38794 0.49204 1.17433 0.81424 0.72581 0.61157 0.85514 0.92008 0.87135 0.04342 0.23235 0.11307 1.17426 0.81418 0.71768 0.70476 0.86204 0.92435 0.88765 0.07258 0.29878 0.15024 1.17431 0.81430 0.72450 0.60636 0.85340 0.91598 0.88132 0.05706 0.18386 0.12466 1.17435 0.81398 0.74871 0.37960 0.89349 0.88852 0.81484 -0.08398 -0.20540 0.15538 1.17444 0.81390 0.76891 0.36720 0.87507 0.81626 0.84131 0.01747 0.06559 0.18031 1.17426 0.81437 0.72457 0.68693 0.89728 0.91816 0.88586 0.19013 0.22876 0.17153 1.17436 0.81401 0.75006 0.54474 0.89055 0.92468 0.80715 0.03280 0.21271 0.23084 1.17434 0.81410 0.75025 0.54029 0.88936 0.92975 0.80979 0.05312 0.14253 0.23308 1.17447 0.81400 0.74567 0.64680 0.85704 0.81896 0.86458 0.00296 -0.01728 0.20744 1.17438 0.81411 0.75278 0.52752 0.93488 0.88307 0.79775 0.16392 -0.04059 0.20203 0.51412 0.28190 0.51253 0.26701 0.51160 0.28812 0.51316 0.24941 0.51397 0.29528 0.51378 0.28571 0.51058 0.27762 0.51045 0.27504 0.51100 0.26908 0.51232 0.22820 0.51028 0.23537 0.51155 0.23208 0.48383 0.15599 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 Cl O C C C C C C C C C C H H H H H H H H H H H H H -0.074134 -0.417445 -0.361362 -0.606511 -0.335746 0.420516 0.079542 -0.691833 -0.381903 -0.336622 -0.114653 -0.209853 0.203975 0.220459 0.200275 0.237435 0.190750 0.200509 0.211803 0.214510 0.219924 0.259479 0.254345 0.256364 0.360176 0.00000 1.28206146e+00 -1.47524866e-01 -2.37733759e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2587 -0.3750 -0.6043 3.3354 -78.0209 -83.1798 -80.8871 4.6120 -3.8799 -0.5473 2.6750 -2.4839 -0.1912 4.6120 -3.8799 -0.5473 54.8669 -42.0645 -0.7280 25.3594 -44.4173 9.0040 16.0120 -16.9428 -3.5941 5.4694 -3573.2274 -991.2634 -249.3412 227.8429 -88.6899 170.8130 39.8973 -38.5652 41.4946 -758.1617 -648.8814 -194.9479 1.9401 -23.6122 55.9630 0 -923.4419415 7.296E-9 4.742E-5 1.9888294,-1.846691,-0.1421384,3.4289094,-2.8846143,-0.406926 C01 [X(C10H13Cl1O1)] 1.2820615 -0.1475249 -0.2377338 @ -0.000046569 0.000065957 0.000007494 0.000036331 -0.000164492 0.000064425 0.000094003 0.000037798 0.000039641 -0.000112325 0.000017187 -0.000027635 -0.000032363 -0.000009220 0.000042988 0.000136016 0.000010083 -0.000034566 -0.000148547 0.000142290 -0.000030153 -0.000002863 -0.000014835 -0.000012918 -0.000057878 -0.000002201 0.000076605 -0.000013407 0.000010737 -0.000017583 0.000098455 -0.000065481 -0.000019419 0.000000014 -0.000007554 0.000046436 -0.000026968 -0.000015825 -0.000029144 0.000001339 0.000016304 0.000021064 0.000021226 -0.000030880 0.000000165 0.000001223 -0.000013531 -0.000023970 0.000006013 -0.000005665 -0.000018142 -0.000011062 0.000012051 -0.000020060 -0.000004278 -0.000011708 0.000007317 -0.000000605 0.000000274 0.000002692 0.000003643 -0.000009927 -0.000010616 0.000015782 0.000011554 -0.000018795 0.000011342 -0.000004060 -0.000003841 -0.000011674 0.000010793 -0.000002302 0.000043152 0.000020353 -0.000039685 171.55939999999998 AuxInfo=1/0/N:8,5,3,4,12,10,9,6,11,7,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:25ClOCCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s6;s5;s6;s7;s1s9;s10s11;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s10;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000029382 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H13ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.55939999999998 0 1 AuxInfo=1/0/N:8,5,3,4,12,10,9,6,11,7,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:25ClOCCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s6;s5;s6;s7;s1s9;s10s11;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s10;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11127.inp" -scrdir="/scratch/" chk=000029382-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 000029382 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 35 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000177 0.000058 0.033156 0.009476 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.443010e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 738.0334541039 154 352 154 49 49 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 25 25 25 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 0 171.55939999999998 AuxInfo=1/0/N:8,5,3,4,12,10,9,6,11,7,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:25ClOCCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s6;s5;s6;s7;s1s9;s10s11;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s10;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.025943 0.000000 6.178278 3.422150 0.000000 5.345356 2.967323 1.556319 0.000000 7.529002 4.563835 1.545148 2.581091 0.000000 4.123442 2.482132 2.572551 1.521535 3.944387 0.000000 4.619644 1.408225 3.317330 2.566462 4.705738 1.424882 0.000000 8.529300 5.516942 2.571512 3.961253 1.543599 5.143888 5.762597 0.000000 2.795047 3.745955 3.528863 2.557286 4.870578 1.416423 2.433998 6.014907 0.000000 4.108785 2.394560 4.587980 3.869628 6.045729 2.474237 1.411977 7.018867 2.823876 0.000000 1.828189 4.197897 4.727422 3.847460 6.161345 2.447653 2.791478 7.214169 1.406502 2.422917 0.000000 2.799704 3.698963 5.183648 4.383227 6.682214 2.861940 2.445247 7.674156 2.459336 1.410254 1.408123 0.000000 6.515004 2.848285 1.109747 2.205191 2.182227 2.809560 3.057422 2.796954 3.937664 4.274893 4.925704 5.087817 0.000000 5.743509 4.092417 1.107579 2.179673 2.181796 2.811518 3.694005 2.803737 3.368482 4.763608 4.500989 5.110985 1.768306 0.000000 6.130909 2.783218 2.189919 1.113122 2.777915 2.183570 2.807219 4.230984 3.370104 4.174667 4.557007 4.901764 2.592275 3.095867 0.000000 5.259775 4.015385 2.176058 1.105883 2.809152 2.156200 3.446964 4.238628 2.648360 4.618852 4.045062 4.868129 3.102668 2.503594 1.763215 0.000000 8.088739 4.402602 2.182411 2.813119 1.109876 4.224862 4.804830 2.181854 5.329074 6.204024 6.604563 6.998141 2.545345 3.097446 2.550112 3.151154 0.000000 7.478614 5.295370 2.177485 2.797496 1.109016 4.227227 5.233802 2.181209 4.922837 6.549843 6.292476 7.013445 3.094729 2.533239 3.070234 2.569991 1.774506 0.000000 8.824046 5.218012 2.842310 4.293409 2.199213 5.309262 5.660453 1.106257 6.308236 6.864443 7.393286 7.658139 2.614649 3.171007 4.479116 4.811503 2.548736 3.108555 0.000000 8.261166 5.991821 2.835515 4.280306 2.197702 5.307742 6.027557 1.106067 5.963341 7.176699 7.110394 7.668370 3.151928 2.615395 4.793910 4.447850 3.108239 2.548039 1.785209 0.000000 9.488160 6.411787 3.534528 4.777278 2.201942 6.078718 6.730485 1.105183 6.950457 8.029727 8.202540 8.701051 3.815886 3.818019 4.906131 4.927833 2.528154 2.525808 1.786696 1.786473 0.000000 2.915382 4.648970 3.677119 2.763978 4.815867 2.176945 3.431542 5.964934 1.094758 3.918550 2.172926 3.445784 4.340491 3.366499 3.659332 2.413341 5.380177 4.629658 6.437121 5.817204 6.822395 0.000000 4.983757 2.581957 5.337524 4.730297 6.749136 3.453560 2.164511 7.638046 3.917267 1.093672 3.424981 2.184361 4.842869 5.589510 4.885242 5.569668 6.810523 7.359760 7.345644 7.856960 8.642306 5.011996 0.000000 2.935011 4.574208 6.240298 5.476669 7.752536 3.955396 3.440034 8.696331 3.449197 2.180738 2.180813 1.093480 6.091865 6.115898 5.976765 5.940077 8.075353 8.091419 8.639666 8.650870 9.739525 4.345945 2.529772 0.000000 6.483630 0.989014 2.824163 2.468911 3.749669 2.538338 1.988134 4.758492 3.938570 3.237784 4.676926 4.426978 2.314043 3.688131 2.079642 3.531588 3.467734 4.506273 4.507338 5.349680 5.580728 4.674456 3.554579 5.384230 0.000000 C10H13ClO 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 0 171.55939999999998 AuxInfo=1/0/N:8,5,3,4,12,10,9,6,11,7,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:25ClOCCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s6;s5;s6;s7;s1s9;s10s11;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s10;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3230710 0.3617897 0.2998396 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25941 LenC2= 4788 LenP2D= 16137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.04D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -923.189140758280 -923.260296183278 -0.071155424998 -923.432140456469 -0.171844273190 -923.427250690219 0.004889766249 -923.440245715788 -0.012995025569 -923.441568386420 -0.001322670631 -923.441603071505 -0.000034685086 -923.441610978382 -0.000007906877 -923.441931306178 -0.000320327796 -923.441931236814 0.000000069363 -923.441931392359 -0.000000155545 -923.441931530933 -0.000000138574 -923.441931535392 -0.000000004459 -923.441931535639 -0.000000000247 -923.441931535641 -0.000000000002 -923.441931535635 0.000000000006 -923.441931536 16 9.197268232469e+02 -3.646998085412e+03 1.065795876526e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097378. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.60D-15 1.28D-09 XBig12= 2.46D+02 7.38D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.60D-15 1.28D-09 XBig12= 5.86D+01 1.46D+00. 75 vectors produced by pass 2 Test12= 6.60D-15 1.28D-09 XBig12= 3.47D-01 1.34D-01. 75 vectors produced by pass 3 Test12= 6.60D-15 1.28D-09 XBig12= 2.82D-04 2.17D-03. 44 vectors produced by pass 4 Test12= 6.60D-15 1.28D-09 XBig12= 3.33D-08 1.89D-05. 4 vectors produced by pass 5 Test12= 6.60D-15 1.28D-09 XBig12= 1.53D-12 2.00D-07. 2 vectors produced by pass 6 Test12= 6.60D-15 1.28D-09 XBig12= 6.28D-16 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 350 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.928 10.069 122.099 11.481 -7.697 74.675 260.188 35.083 243.415 32.505 -22.840 120.703 (Enter /mnt/data/applications/G09/g09/l716.exe) PT846S Wed May 3 06:44:19 2017 -100.69732 -18.79850 -9.97346 -9.96107 -9.92868 -9.92016 -9.92013 -9.91960 -9.91439 -9.90719 -9.90336 -9.88980 -9.17635 -7.00208 -6.98832 -6.98814 -0.97664 -0.80684 -0.76260 -0.73710 -0.70263 -0.66869 -0.65242 -0.59361 -0.55782 -0.54384 -0.53102 -0.49751 -0.45423 -0.42575 -0.42124 -0.40483 -0.39571 -0.38793 -0.37404 -0.36454 -0.34999 -0.34752 -0.33605 -0.32452 -0.31821 -0.30849 -0.30621 -0.29439 -0.29090 -0.26440 -0.26386 -0.23320 -0.19700 -0.04860 -0.03476 -0.01111 0.01728 0.07536 0.08866 0.09559 0.09998 0.11532 0.11931 0.13898 0.13980 0.14828 0.15559 0.15958 0.16310 0.16771 0.17254 0.18975 0.19575 0.19625 0.21088 0.22665 0.23806 0.25394 0.26284 0.26456 0.27449 0.28692 0.29230 0.31933 0.32031 0.32784 0.33883 0.34557 0.35286 0.36354 0.36731 0.37448 0.38224 0.39475 0.40491 0.41279 0.41695 0.42729 0.45036 0.46050 0.48111 0.48471 0.50996 0.51866 0.53391 0.55034 0.60195 0.61447 0.62164 0.64423 0.66744 0.69827 0.71624 0.73544 0.75327 0.78583 0.80625 0.85852 0.88664 0.90337 0.92774 0.93983 0.94716 0.98859 0.99106 1.00734 1.02903 1.05533 1.06336 1.08275 1.08974 1.10301 1.12853 1.13470 1.17309 1.19756 1.20974 1.28926 1.31313 1.39933 1.44277 1.71774 5.88128 5.91206 5.91574 8.81617 22.29185 22.49294 22.52759 22.57365 22.60691 22.64020 22.65490 22.65936 22.68358 22.77227 41.51721 217.71844 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 Cl O C C C C C C C C C C H H H H H H H H H H H H H -0.074143 -0.417424 -0.361280 -0.606390 -0.335723 0.420395 0.079439 -0.691809 -0.381926 -0.336440 -0.114637 -0.209838 0.203953 0.220428 0.200242 0.237410 0.190735 0.200497 0.211788 0.214500 0.219917 0.259467 0.254300 0.256369 0.360172 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O C C C C C C C C C C -0.074143 -0.057252 0.063101 -0.168738 0.055510 0.420395 0.079439 -0.045604 -0.122459 -0.082141 -0.114637 0.046531 0.00000 1.28396137e+00 -5.29156525e-02 2.65294295e-01 1.61927737e+02 1.00685811e+01 1.22098698e+02 1.14814136e+01 -7.69690211e+00 7.46746642e+01 -2.4969 0.0015 0.0026 0.0031 6.3053 14.9255 41.0257 65.7573 79.3085 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 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 40.4683 65.6939 79.0866 115.2980 136.7109 196.6726 207.8649 226.8577 263.0080 292.8628 315.9235 333.6790 358.6773 383.4010 455.7342 467.4054 550.6108 601.8669 627.6440 723.3633 730.8052 750.1488 791.7944 819.1595 866.1902 876.8671 904.3277 919.8579 943.5968 1008.4171 1054.2872 1069.6633 1079.4172 1105.9738 1112.6124 1149.4109 1181.5930 1205.6174 1245.7653 1257.4170 1277.5703 1286.2088 1293.1774 1324.8717 1351.6786 1389.1835 1394.7231 1413.0326 1466.1138 1470.1150 1477.4337 1477.6434 1486.1552 1496.5836 1582.2252 1621.8005 2937.8462 2962.3076 2971.6069 2975.9157 3004.7850 3024.1141 3045.7525 3072.0550 3075.7011 3151.0089 3161.3461 3181.1762 3585.8272 4.6275 2.3541 2.0000 4.4276 3.0687 3.2886 4.6303 1.1646 3.6964 1.1907 3.5211 4.8776 12.0906 3.0146 3.3096 2.9845 3.9386 5.3643 7.3982 3.4714 1.1670 3.1970 1.2926 1.4564 3.9455 1.6101 1.7275 1.2861 1.3419 4.1550 1.6450 2.5571 1.9445 2.1373 1.4382 1.4024 2.3478 1.5580 1.5219 1.3897 1.3471 1.1120 1.4075 1.4342 1.5582 5.4371 1.2143 3.6211 1.9364 1.1014 1.0490 1.2099 1.1179 1.1140 7.0453 7.0640 1.0686 1.0594 1.0626 1.0372 1.0964 1.0944 1.1004 1.1006 1.0994 1.0926 1.0885 1.0977 1.0655 0.0045 0.0060 0.0074 0.0347 0.0338 0.0749 0.1179 0.0353 0.1507 0.0602 0.2071 0.3200 0.9164 0.2611 0.4050 0.3842 0.7035 1.1449 1.7171 1.0702 0.3672 1.0600 0.4775 0.5758 1.7441 0.7294 0.8324 0.6412 0.7039 2.4895 1.0773 1.7238 1.3349 1.5403 1.0490 1.0916 1.9312 1.3342 1.3915 1.2946 1.2954 1.0839 1.3868 1.4832 1.6773 6.1821 1.3917 4.2599 2.4524 1.4025 1.3491 1.5565 1.4547 1.4700 10.3917 10.9471 5.4339 5.4776 5.5286 5.4120 5.8322 5.8970 6.0141 6.1197 6.1279 6.3915 6.4095 6.5453 8.0718 0.1350 0.2964 0.1792 0.1148 0.0338 0.6086 1.1630 0.1128 1.3126 125.7518 2.8012 1.9227 2.4856 1.8869 14.8840 17.5804 3.3513 2.8908 31.6488 1.8566 3.9569 10.5523 1.5793 43.8605 22.7554 12.4235 7.8792 5.0401 0.4048 3.8606 7.2373 1.1735 3.2656 12.2159 7.5458 180.0342 57.3603 14.7267 0.6132 1.9807 5.3570 1.5138 11.3303 1.4421 0.7735 18.5463 11.4580 3.9732 102.5156 9.7628 19.0989 11.8063 17.0503 19.7536 1.4563 0.7726 29.2696 17.9436 43.3096 41.1820 8.4008 7.6550 35.4043 74.7766 50.3634 2.8060 1.9878 3.6741 32.2804 17 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.13 -0.09 -0.05 -0.10 0.15 0.05 -0.02 0.05 0.01 0.03 0.16 0.04 -0.06 -0.13 -0.03 0.01 0.12 0.04 -0.05 0.10 0.04 -0.13 -0.29 -0.06 0.06 0.06 0.02 -0.06 0.04 0.03 0.05 0.00 0.00 -0.01 -0.01 0.00 0.07 0.05 0.02 -0.14 0.10 0.02 0.06 0.20 -0.03 0.04 0.20 0.11 0.07 -0.17 -0.05 -0.17 -0.11 -0.01 -0.02 -0.31 -0.07 -0.27 -0.24 -0.03 -0.16 -0.42 -0.09 0.11 0.07 0.01 -0.11 0.03 0.03 -0.02 -0.06 -0.01 -0.08 0.19 0.05 -0.02 -0.01 0.05 -0.04 0.03 -0.03 0.08 0.08 -0.05 0.01 0.00 -0.10 -0.01 -0.13 0.03 0.01 0.00 -0.10 -0.03 0.01 -0.03 0.12 -0.01 0.12 0.01 -0.01 -0.09 -0.06 0.02 0.05 -0.02 0.00 0.00 -0.05 0.02 0.07 0.23 0.17 0.09 0.07 0.22 -0.21 -0.04 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