Gaussian 09 GINC-KIMIK2030 CBGUSER 000237411 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 194.5465031999999 0 1 AuxInfo=1/0/N:13,12,9,10,11,5,7,8,6,1,2,4,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:23ClFOOC3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;s3;s4s6;s2s5s6;s5;s7s9;s1s5;s3;s4;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31812.inp" -scrdir="/scratch/" chk=000237411.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000237411 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 19 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 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 3 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 4 4 5 5 5 6 6 7 9 9 10 11 11 12 12 12 13 13 13 11 8 6 12 7 13 8 9 11 7 8 10 10 14 15 16 17 18 19 20 21 22 23 1.8002 1.3299 1.3872 1.456 1.3645 1.453 1.3982 1.4123 1.4896 1.4107 1.4088 1.4157 1.3853 1.0937 1.0903 1.1093 1.1071 1.0961 1.0923 1.0927 1.0964 1.0927 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 8 9 3 3 7 4 4 6 2 2 5 5 5 10 7 7 9 1 1 1 5 5 16 3 3 3 18 18 19 4 4 4 21 21 22 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 9 11 11 7 8 8 6 10 10 5 6 6 10 14 14 9 15 15 5 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 113.8756 118.7631 117.4297 123.0005 119.5698 121.3852 120.1452 118.2441 127.908 112.3471 119.7419 119.9244 117.2232 122.8491 121.4508 118.851 119.698 120.2557 118.4247 121.3196 108.9383 106.9926 106.8899 111.6472 114.0511 107.9878 101.7234 110.5497 110.4879 111.7914 110.7996 111.1373 101.6365 109.2568 110.8624 111.832 111.8622 111.0161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 13 13 7 7 7 9 9 11 11 8 8 11 11 8 8 8 9 9 9 3 3 8 8 3 3 7 7 4 4 6 6 5 5 14 14 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 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 6 6 12 12 12 7 7 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 11 11 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 7 8 18 19 20 6 10 21 22 23 2 6 2 6 10 14 10 14 1 16 17 1 16 17 4 10 4 10 2 5 2 5 9 15 9 15 7 15 7 15 -104.9588 80.5927 175.5955 56.734 -66.7143 -4.7565 174.5969 -166.7283 74.9686 -47.6931 179.5986 0.2907 -0.4798 -179.7876 -1.3165 178.5143 178.759 -1.4102 -122.6111 119.4456 -3.3035 57.3089 -60.6344 176.6165 3.0113 -176.3 177.562 -1.7492 -3.4782 175.8472 -178.0989 1.2265 -178.6274 1.4321 0.7851 -179.1555 0.7931 -179.2681 -179.0363 0.9025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26408 LenC2= 4830 LenP2D= 16422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.75D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00216 0.00262 0.00841 0.01137 0.01563 0.01933 0.02010 0.02036 0.02074 0.02089 0.02132 0.02162 0.02506 0.06422 0.07370 0.10015 0.10059 0.10647 0.10718 0.15404 0.15720 0.15896 0.15995 0.16004 0.16011 0.16059 0.16146 0.16501 0.16765 0.19118 0.21105 0.22534 0.22728 0.24710 0.24833 0.24970 0.25271 0.25996 0.30133 0.32652 0.33048 0.33791 0.34080 0.34128 0.34221 0.34393 0.34449 0.34547 0.34783 0.35256 0.37338 0.38907 0.39869 0.41170 0.43118 0.44711 0.45626 0.46866 0.48425 0.49943 0.51489 0.85564 RFO step: Lambda=-8.03747102D-09. 1 2 0.00063318 0.00000042 0.00000035 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 3.65343 2.67271 2.65546 2.80317 2.63217 2.79449 2.66482 2.68347 2.81750 2.70214 2.67380 2.68330 2.65232 2.06913 2.06618 2.07537 2.07369 2.07954 2.09001 2.08242 2.08086 2.07986 2.08577 2.03720 2.11563 2.03272 2.11777 2.13269 2.08902 2.14692 2.04633 2.19235 2.00587 2.08410 2.06039 2.04939 2.17340 2.11490 2.07589 2.09238 2.11331 2.04958 2.12028 1.94609 1.80326 1.80329 1.96829 1.98117 1.94663 1.82872 1.92837 1.93672 1.92334 1.92354 1.92142 1.81717 1.94064 1.93607 1.93412 1.92841 1.90645 -2.23592 0.95280 2.97678 0.90559 -1.23072 -0.50695 2.67962 -2.83744 1.36227 -0.76301 3.12055 -0.02674 -0.02117 3.11473 -0.01660 3.13080 3.12512 -0.01066 -1.60345 2.66006 0.42459 1.53801 -0.48166 -2.71713 0.03903 3.13380 3.13618 -0.05224 0.00942 -3.12651 -3.08613 0.06112 3.11251 -0.02428 0.01289 -3.12390 0.02301 -3.12358 -3.12445 0.01215 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 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 0.00005 0.00002 -0.00005 0.00009 -0.00002 0.00004 -0.00002 0.00004 -0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00007 -0.00016 -0.00002 0.00004 -0.00002 0.00007 -0.00007 0.00000 -0.00010 0.00010 -0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 -0.00005 -0.00003 -0.00003 0.00003 0.00000 0.00007 0.00004 -0.00002 -0.00001 0.00003 -0.00004 -0.00001 0.00065 0.00064 0.00042 0.00043 0.00038 -0.00073 -0.00074 0.00043 0.00038 0.00041 0.00005 -0.00002 0.00003 -0.00004 0.00001 -0.00001 0.00003 0.00001 -0.00006 -0.00008 -0.00006 -0.00008 -0.00010 -0.00008 -0.00003 -0.00002 -0.00002 -0.00001 -0.00004 0.00003 -0.00005 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00006 -0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00009 0.00007 -0.00001 0.00001 0.00001 0.00008 -0.00008 0.00000 0.00007 -0.00006 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00004 -0.00003 0.00002 0.00002 0.00004 0.00005 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00003 0.00004 0.00001 0.00053 0.00058 0.00010 0.00008 0.00012 0.00054 0.00045 -0.00002 0.00003 0.00002 0.00001 0.00004 0.00002 0.00005 0.00000 0.00002 0.00000 0.00001 0.00010 0.00015 0.00006 0.00010 0.00016 0.00007 0.00000 0.00009 -0.00005 0.00004 -0.00008 -0.00011 -0.00004 -0.00006 0.00008 0.00007 0.00000 -0.00002 -0.00002 0.00000 -0.00004 -0.00002 0.00011 0.00000 -0.00002 0.00010 -0.00002 0.00003 -0.00004 0.00005 -0.00004 -0.00003 0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00008 -0.00003 0.00005 -0.00002 0.00015 -0.00015 0.00000 -0.00003 0.00004 -0.00001 0.00004 -0.00007 0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00004 -0.00004 0.00003 0.00004 0.00001 0.00000 -0.00005 -0.00006 0.00004 0.00000 0.00007 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00118 0.00122 0.00053 0.00051 0.00050 -0.00020 -0.00030 0.00041 0.00040 0.00042 0.00006 0.00002 0.00005 0.00001 0.00001 0.00001 0.00003 0.00003 0.00004 0.00007 0.00000 0.00003 0.00006 -0.00002 -0.00003 0.00007 -0.00007 0.00004 -0.00012 -0.00007 -0.00009 -0.00005 0.00009 0.00006 -0.00001 -0.00003 -0.00002 0.00001 -0.00002 0.00001 3.65354 2.67271 2.65543 2.80327 2.63215 2.79452 2.66478 2.68351 2.81746 2.70211 2.67382 2.68333 2.65229 2.06913 2.06618 2.07537 2.07370 2.07953 2.09000 2.08243 2.08086 2.07986 2.08576 2.03704 2.11555 2.03269 2.11782 2.13268 2.08917 2.14677 2.04633 2.19232 2.00591 2.08410 2.06043 2.04932 2.17342 2.11491 2.07587 2.09239 2.11331 2.04958 2.12029 1.94608 1.80323 1.80325 1.96832 1.98121 1.94665 1.82872 1.92832 1.93666 1.92338 1.92354 1.92149 1.81719 1.94062 1.93607 1.93412 1.92842 1.90645 -2.23474 0.95401 2.97731 0.90610 -1.23022 -0.50714 2.67932 -2.83703 1.36267 -0.76258 3.12061 -0.02672 -0.02112 3.11474 -0.01659 3.13081 3.12515 -0.01064 -1.60341 2.66013 0.42459 1.53804 -0.48161 -2.71715 0.03900 3.13388 3.13611 -0.05220 0.00930 -3.12659 -3.08622 0.06108 3.11260 -0.02422 0.01288 -3.12394 0.02298 -3.12358 -3.12447 0.01216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.002980 0.000633 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.092589e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 4 4 5 5 5 6 6 7 9 9 10 11 11 12 12 12 13 13 13 11 8 6 12 7 13 8 9 11 7 8 10 10 14 15 16 17 18 19 20 21 22 23 1.9333 1.4143 1.4052 1.4834 1.3929 1.4788 1.4102 1.42 1.491 1.4299 1.4149 1.4199 1.4035 1.0949 1.0934 1.0982 1.0974 1.1004 1.106 1.102 1.1011 1.1006 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 8 8 9 3 3 7 4 4 6 2 2 5 5 5 10 7 7 9 1 1 1 5 5 16 3 3 3 18 18 19 4 4 4 21 21 22 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 9 11 11 7 8 8 6 10 10 5 6 6 10 14 14 9 15 15 5 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 116.7229 121.2168 116.4665 121.3392 122.1943 119.692 123.0097 117.2462 125.6124 114.9282 119.4104 118.0516 117.4212 124.5265 121.1746 118.9397 119.8848 121.0836 117.4325 121.4833 111.503 103.3194 103.3211 112.7748 113.5129 111.5339 104.7777 110.4876 110.966 110.1992 110.2108 110.0895 104.1162 111.1907 110.9289 110.8168 110.4898 109.2317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 6 6 6 13 13 7 7 7 9 9 11 11 8 8 11 11 8 8 8 9 9 9 3 3 8 8 3 3 7 7 4 4 6 6 5 5 14 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 6 6 12 12 12 7 7 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 11 11 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 7 8 18 19 20 6 10 21 22 23 2 6 2 6 10 14 10 14 1 16 17 1 16 17 4 10 4 10 2 5 2 5 9 15 9 15 7 15 7 -128.1088 54.5912 170.557 51.8864 -70.5152 -29.046 153.531 -162.5733 78.052 -43.7172 178.7943 -1.5319 -1.2128 178.461 -0.9511 179.3817 179.0562 -0.611 -91.8708 152.4102 24.3273 88.1216 -27.5974 -155.6803 2.2362 179.5536 179.6897 -2.993 0.5396 -179.1361 -176.8223 3.502 178.3336 -1.3913 0.7384 -178.9865 1.3181 -178.9681 -179.0178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.5465031999999 AuxInfo=1/0/N:13,12,9,10,11,5,7,8,6,1,2,4,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:23ClFOOC3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;s3;s4s6;s2s5s6;s5;s7s9;s1s5;s3;s4;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.216635 0.000000 6.126398 2.714795 0.000000 6.464013 4.824711 2.974028 0.000000 2.683315 2.361944 3.718948 4.190205 0.000000 4.943243 2.338260 1.387190 2.493436 2.464997 0.000000 5.192439 3.617837 2.439831 1.364467 2.835687 1.410731 0.000000 3.803362 1.329938 2.423150 3.724271 1.398155 1.408753 2.419857 0.000000 3.134675 3.625712 4.199075 3.601979 1.412338 2.813787 2.428962 2.401840 0.000000 4.417964 4.109611 3.722729 2.309756 2.440416 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0.97376 1.01218 1.08112 0.92317 1.79658 1.80076 1.79117 0.22808 0.22777 0.22831 0.84195 0.89510 0.77603 0.84117 0.92626 0.70812 1.13090 0.86137 1.02336 0.90587 1.40705 1.16190 1.38260 0.47035 0.32781 0.48223 1.13228 0.85944 0.93750 0.91382 1.22749 1.09101 1.13299 0.39941 0.25195 0.35035 1.13228 0.85939 0.94472 0.88670 0.97987 1.17680 1.29717 0.14576 0.35947 0.46183 1.17425 0.81404 0.74746 0.34807 0.88579 0.91290 0.84048 -0.13910 -0.16355 0.23746 1.17424 0.81402 0.75484 0.30197 0.85972 0.84126 0.90083 0.07719 -0.01849 0.25406 1.17439 0.81391 0.77379 0.30558 0.79975 0.94508 0.81641 -0.04254 -0.00508 0.19340 1.17436 0.81379 0.77619 0.30115 0.95252 0.73491 0.85840 0.09970 0.06554 0.18064 1.17436 0.81403 0.75273 0.52716 0.93298 0.92056 0.77215 0.07295 0.04716 0.21544 1.17431 0.81406 0.74896 0.54212 0.91446 0.92693 0.80308 0.04207 0.16180 0.23507 1.17429 0.81412 0.71952 0.87311 0.85101 0.96546 0.83879 0.10684 0.30886 0.13704 1.17436 0.81424 0.75116 0.67935 0.98566 0.86560 0.79248 0.21754 0.13803 0.10601 1.17433 0.81424 0.75302 0.68539 0.78858 0.87535 0.98286 0.11381 0.12684 0.19844 0.51415 0.23130 0.51227 0.22849 0.50586 0.21837 0.50650 0.20531 0.51573 0.24663 0.51893 0.26520 0.51682 0.23667 0.51641 0.25407 0.52075 0.26263 0.51098 0.23189 2.3939 0.9152 0.3075 2.5812 -82.2461 -80.1950 -81.8243 2.4895 8.1943 5.2225 -0.8243 1.2268 -0.4025 2.4895 8.1943 5.2225 158.3477 41.4423 -40.7910 29.5848 28.3890 -26.1825 29.1174 19.4901 -4.7494 3.9495 -2927.1794 -882.9543 -255.3534 -212.9490 -11.7565 -128.6782 18.2436 -82.8397 9.4834 -633.0549 -500.1556 -205.3420 17.5475 -21.1263 -45.6888 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.5465031999999 AuxInfo=1/0/N:13,12,9,10,11,5,7,8,6,1,2,4,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:23ClFOOC3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;s3;s4s6;s2s5s6;s5;s7s9;s1s5;s3;s4;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.791753 0.000000 5.921311 2.832855 0.000000 6.703048 4.923841 2.938726 0.000000 2.841442 2.421725 3.788754 4.259171 0.000000 4.878941 2.417750 1.405207 2.510839 2.500460 0.000000 5.385557 3.712480 2.451498 1.392885 2.871858 1.429912 0.000000 3.664740 1.414340 2.478487 3.749457 1.410161 1.414912 2.428812 0.000000 3.643754 3.698744 4.252283 3.679339 1.420029 2.847128 2.458465 2.406229 0.000000 4.853586 4.189817 3.743080 2.371411 2.459644 2.460686 1.419941 2.775803 1.403546 0.000000 1.933311 2.850965 5.005883 5.749965 1.490957 3.856659 4.362645 2.529532 2.548626 3.835758 0.000000 5.899697 2.917630 1.483372 4.109606 4.406983 2.459604 3.614030 3.069942 5.098623 4.787983 5.390497 0.000000 7.767187 5.339718 2.807963 1.478782 5.252435 3.054827 2.502398 4.436061 4.920492 3.711920 6.716163 3.990195 0.000000 3.674991 4.587267 5.346995 4.539017 2.172582 3.941886 3.447151 3.402738 1.094937 2.168010 2.760986 6.159795 5.851363 0.000000 5.656506 5.282696 4.603258 2.527885 3.457318 3.435925 2.154580 3.868857 2.183644 1.093376 4.729425 5.685944 3.931336 2.520204 0.000000 2.433539 3.864590 5.872654 6.247250 2.167211 4.637349 4.901985 3.414360 2.730539 4.110061 1.098237 6.396132 7.293351 2.534284 4.834824 0.000000 2.433003 2.487366 5.050705 6.279855 2.175453 4.115208 4.893957 2.709558 3.445486 4.610367 1.097351 5.322147 7.059956 3.781937 5.576843 1.815217 0.000000 6.987325 3.873817 2.060122 4.563416 5.455120 3.329099 4.349804 4.091403 6.088536 5.640057 6.455677 1.100444 4.097225 7.165171 6.462891 7.452323 6.333759 0.000000 5.619646 3.342336 2.138230 4.086414 4.431585 2.702830 3.623800 3.282350 4.996835 4.674615 5.421306 1.105988 4.219729 5.999137 5.507696 6.427946 5.515179 1.809603 0.000000 5.465753 2.295889 2.141150 4.928451 4.269670 2.840860 4.191878 2.945064 5.229353 5.201654 4.987983 1.101971 4.896240 6.249570 6.198416 6.040505 4.727177 1.806433 1.809645 0.000000 8.683762 6.422304 3.901428 2.047824 6.159517 4.099295 3.329253 5.459572 5.647512 4.330688 7.639028 5.021650 1.101143 6.480338 4.285608 8.138659 8.045980 5.036404 5.178396 5.965819 0.000000 7.835064 5.245455 2.473505 2.138876 5.536231 3.127366 2.952670 4.535137 5.400317 4.295876 6.960354 3.331757 1.100614 6.394981 4.648068 7.667104 7.231412 3.252122 3.525647 4.342313 1.812530 0.000000 7.817599 5.068458 2.712901 2.138014 5.155841 3.020505 2.727706 4.285190 4.967907 3.910033 6.552496 4.059941 1.103739 5.917574 4.250804 7.102307 6.771714 4.153287 4.546241 4.807086 1.811523 1.797185 0.000000 1.1753168 0.4152263 0.3337630 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= 153 153 153 153 153 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 26408 LenC2= 4828 LenP2D= 16275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.05D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 153 153 153 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1058.27854999389 -1058.30925528711 -0.030705293219 -1058.40414988864 -0.094894601537 -1058.42181313859 -0.017663249946 -1058.43887698642 -0.017063847833 -1058.43960648092 -0.000729494498 -1058.43964024485 -0.000033763933 -1058.43965771295 -0.000017468097 -1058.43965926659 -0.000001553642 -1058.43976184742 -0.000102580827 -1058.43976205000 -0.000000202577 -1058.43976199635 0.000000053649 -1058.43976209506 -0.000000098713 -1058.43976210011 -0.000000005051 -1058.43976210038 -0.000000000266 -1058.43976210037 0.000000000002 -1058.43976210041 -0.000000000031 -1058.43976210 17 1.055181132092e+03 -4.306260786590e+03 1.287263959197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.41825814e-01 3.60073113e-01 1.20972431e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 9 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.028853157 -0.011024396 0.026393192 -0.018100723 0.058454566 -0.013075120 0.003205558 0.005451472 -0.007959016 0.008047572 -0.004388505 0.002423784 0.002461846 -0.000581214 -0.002955179 -0.001647035 -0.011301354 -0.003533788 -0.014714273 -0.011681681 -0.000648300 0.010771191 -0.050374386 0.010711691 -0.005775915 -0.005239939 -0.002660335 -0.000051187 -0.002108726 0.001236365 0.007743398 0.015695187 -0.028994416 0.007714233 0.008983358 -0.008129502 0.011017088 -0.008688176 -0.003649247 -0.000783209 -0.000220794 -0.000108307 0.002048759 -0.001104932 0.000415902 0.000423475 0.001377919 0.004346595 0.004483226 -0.003860928 0.000609495 0.001029051 0.006428941 0.007400261 0.001417695 -0.002522496 0.009398937 -0.006273076 0.004829538 0.002644664 0.007204011 0.004083438 0.001700491 0.004885664 0.006127240 0.004718878 0.003745811 0.001665869 -0.000287041 0.058454566 0.012726044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1058.45841817578 -1058.45843386308 -0.000015687300 -1058.45843374627 0.000000116808 -1058.45843399527 -0.000000249001 -1058.45843403440 -0.000000039127 -1058.45843403826 -0.000000003865 -1058.45843403839 -0.000000000126 -1058.45843403842 -0.000000000025 -1058.45843403844 -0.000000000026 -1058.45843404 9 1.054355363906e+03 -4.272800340834e+03 1.271157174516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22403 0.97410 1.01244 1.07974 0.93403 1.79552 1.80259 1.78899 0.22879 0.22803 0.22911 0.82112 0.91382 0.74031 0.87264 0.98678 0.72030 1.13098 0.86133 1.02520 0.91993 1.39562 1.13326 1.38740 0.48300 0.36173 0.49998 1.13231 0.85943 0.93918 0.91656 1.17521 1.04341 1.21176 0.39584 0.22680 0.40385 1.13231 0.85941 0.94259 0.89907 0.95405 1.21301 1.26673 0.14977 0.39762 0.45723 1.17430 0.81404 0.75033 0.36938 0.88337 0.90738 0.83268 -0.18951 -0.18208 0.22140 1.17432 0.81403 0.75850 0.32769 0.85477 0.83653 0.87806 0.07656 -0.03019 0.23541 1.17445 0.81395 0.77224 0.34013 0.79176 0.93214 0.80706 -0.02659 -0.01579 0.18590 1.17449 0.81378 0.77394 0.36925 0.93315 0.70054 0.86156 0.03497 0.02632 0.19709 1.17439 0.81407 0.75316 0.54270 0.92114 0.91962 0.77125 0.11677 0.07700 0.23147 1.17434 0.81409 0.75015 0.54357 0.90633 0.92945 0.79442 0.04557 0.15299 0.23759 1.17442 0.81409 0.72525 0.87944 0.83991 0.99083 0.76744 0.11636 0.29896 0.14945 1.17439 0.81432 0.74923 0.69201 0.97048 0.80501 0.84816 0.20222 0.11993 0.14075 1.17438 0.81429 0.75236 0.68125 0.75744 0.90488 0.96018 0.10115 0.15207 0.19648 0.51383 0.23928 0.51017 0.23062 0.51017 0.22306 0.50820 0.20489 0.51370 0.25235 0.51158 0.26374 0.51080 0.23255 0.51379 0.25614 0.51240 0.24683 0.51188 0.25879 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 Cl F O O C C C C C C C C C H H H H H H H H H H -0.096158 -0.198437 -0.304348 -0.271777 0.418725 0.074313 0.224757 0.114912 -0.321566 -0.348503 -0.756158 -0.516483 -0.494492 0.246889 0.259211 0.266769 0.286911 0.233946 0.224681 0.256644 0.230069 0.240772 0.229324 0.00000 1.17028707e+00 1.77236500e-02 -2.82886053e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9746 0.0450 -0.7190 3.0606 -84.7500 -77.5169 -82.1557 5.6324 7.6272 5.8205 -3.2758 3.9573 -0.6815 5.6324 7.6272 5.8205 173.6154 19.7483 -55.4922 27.3110 1.0911 -41.5740 27.4914 16.5418 -11.0124 5.2919 -2966.4437 -881.2216 -284.2749 -8.4242 34.8389 41.1258 -15.4563 -56.2007 -33.0488 -636.3393 -517.6210 -209.9661 9.5012 -1.7403 7.5704 0 -1058.458434 4.246E-9 1.161E-5 -2.4354811,2.9421558,-0.5066747,4.1875734,5.6706078,4.3273646 C01 [X(C9H10Cl1F1O2)] 1.1702871 0.0177236 -0.2828861 @ -0.000019583 0.000008360 0.000019621 0.000009244 -0.000010694 -0.000000921 -0.000013912 -0.000015686 -0.000025845 -0.000017245 0.000002840 0.000004710 -0.000011910 0.000025843 -0.000003203 0.000027911 0.000004557 0.000010119 0.000009989 0.000003624 0.000012421 -0.000015091 0.000001301 -0.000012494 0.000014002 -0.000011246 0.000004480 -0.000016857 -0.000005192 -0.000001725 0.000037769 -0.000010866 -0.000031506 -0.000006400 0.000015958 0.000024805 0.000006327 -0.000001914 -0.000001829 -0.000002755 0.000002236 0.000000208 -0.000001231 0.000000279 0.000004608 -0.000002299 0.000002034 -0.000000383 -0.000003079 0.000002681 -0.000001673 0.000000823 -0.000002197 -0.000004227 0.000001249 0.000000335 -0.000005479 0.000003552 -0.000001315 -0.000006744 -0.000001433 -0.000003865 0.000004385 0.000000896 -0.000004436 0.000003872 0.000000034 -0.000002636 0.000006801 194.5465031999999 AuxInfo=1/0/N:13,12,9,10,11,5,7,8,6,1,2,4,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:23ClFOOC3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;s3;s4s6;s2s5s6;s5;s7s9;s1s5;s3;s4;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000237411 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H10ClFO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.5465031999999 0 1 AuxInfo=1/0/N:13,12,9,10,11,5,7,8,6,1,2,4,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:23ClFOOC3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;s3;s4s6;s2s5s6;s5;s7s9;s1s5;s3;s4;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24565.inp" -scrdir="/scratch/" chk=000237411-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 000237411 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 19 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 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 3 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000025 0.044480 0.011149 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.901670e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 888.8293743377 158 364 158 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.5465031999999 AuxInfo=1/0/N:13,12,9,10,11,5,7,8,6,1,2,4,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:23ClFOOC3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;s3;s4s6;s2s5s6;s5;s7s9;s1s5;s3;s4;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.791753 0.000000 5.921311 2.832855 0.000000 6.703048 4.923840 2.938725 0.000000 2.841443 2.421725 3.788754 4.259171 0.000000 4.878941 2.417750 1.405207 2.510839 2.500460 0.000000 5.385557 3.712479 2.451497 1.392885 2.871858 1.429912 0.000000 3.664741 1.414339 2.478486 3.749456 1.410161 1.414912 2.428812 0.000000 3.643754 3.698744 4.252283 3.679339 1.420030 2.847128 2.458466 2.406229 0.000000 4.853586 4.189818 3.743080 2.371411 2.459645 2.460686 1.419942 2.775803 1.403546 0.000000 1.933312 2.850965 5.005882 5.749964 1.490956 3.856659 4.362644 2.529532 2.548626 3.835758 0.000000 5.899698 2.917630 1.483372 4.109605 4.406983 2.459603 3.614029 3.069942 5.098623 4.787983 5.390496 0.000000 7.767187 5.339718 2.807962 1.478782 5.252435 3.054826 2.502398 4.436061 4.920492 3.711920 6.716162 3.990194 0.000000 3.674992 4.587268 5.346995 4.539017 2.172583 3.941887 3.447151 3.402739 1.094937 2.168010 2.760986 6.159795 5.851363 0.000000 5.656506 5.282696 4.603258 2.527885 3.457319 3.435925 2.154581 3.868857 2.183645 1.093375 4.729425 5.685944 3.931336 2.520204 0.000000 2.433540 3.864591 5.872654 6.247250 2.167211 4.637350 4.901985 3.414360 2.730539 4.110061 1.098237 6.396132 7.293351 2.534284 4.834824 0.000000 2.433003 2.487367 5.050705 6.279855 2.175453 4.115208 4.893957 2.709558 3.445485 4.610368 1.097351 5.322147 7.059956 3.781937 5.576843 1.815217 0.000000 6.987325 3.873817 2.060122 4.563416 5.455120 3.329099 4.349804 4.091403 6.088536 5.640057 6.455677 1.100443 4.097225 7.165171 6.462891 7.452324 6.333760 0.000000 5.619647 3.342336 2.138230 4.086413 4.431586 2.702830 3.623800 3.282350 4.996836 4.674616 5.421306 1.105988 4.219728 5.999138 5.507697 6.427946 5.515180 1.809602 0.000000 5.465753 2.295889 2.141149 4.928450 4.269670 2.840860 4.191878 2.945064 5.229353 5.201655 4.987983 1.101971 4.896239 6.249570 6.198416 6.040505 4.727177 1.806433 1.809645 0.000000 8.683763 6.422304 3.901429 2.047825 6.159518 4.099296 3.329254 5.459572 5.647513 4.330688 7.639028 5.021650 1.101143 6.480339 4.285609 8.138659 8.045981 5.036405 5.178396 5.965819 0.000000 7.835065 5.245455 2.473505 2.138876 5.536232 3.127366 2.952670 4.535137 5.400317 4.295876 6.960354 3.331757 1.100614 6.394981 4.648068 7.667104 7.231413 3.252123 3.525647 4.342313 1.812530 0.000000 7.817599 5.068457 2.712901 2.138013 5.155841 3.020504 2.727706 4.285189 4.967907 3.910034 6.552496 4.059940 1.103740 5.917574 4.250804 7.102307 6.771714 4.153288 4.546241 4.807085 1.811523 1.797184 0.000000 C9H10ClFO2 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 0 194.5465031999999 AuxInfo=1/0/N:13,12,9,10,11,5,7,8,6,1,2,4,3/CRV:3.3,4.3,6.3,7.3,8.3,9.3/rA:23ClFOOC3C3C3C3C3C3CCCHHHHHHHHHH/rB:;;;;s3;s4s6;s2s5s6;s5;s7s9;s1s5;s3;s4;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1753168 0.4152262 0.3337630 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= 26408 LenC2= 4828 LenP2D= 16275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.05D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 153 153 153 153 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1058.30634357470 -1058.32467240647 -0.018328831764 -1058.42639467608 -0.101722269609 -1058.44183706131 -0.015442385232 -1058.45750230446 -0.015665243149 -1058.45825581125 -0.000753506797 -1058.45829552992 -0.000039718662 -1058.45831046903 -0.000014939116 -1058.45831216299 -0.000001693954 -1058.45845707496 -0.000144911973 -1058.45845733218 -0.000000257220 -1058.45845725569 0.000000076486 -1058.45845740675 -0.000000151061 -1058.45845741500 -0.000000008250 -1058.45845741571 -0.000000000708 -1058.45845741573 -0.000000000020 -1058.45845741573 -0.000000000001 -1058.45845742 17 1.054355212782e+03 -4.272800049698e+03 1.271157005163e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912356. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.73D-15 1.39D-09 XBig12= 3.93D+02 1.42D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.73D-15 1.39D-09 XBig12= 1.21D+02 2.16D+00. 69 vectors produced by pass 2 Test12= 7.73D-15 1.39D-09 XBig12= 5.11D-01 6.54D-02. 69 vectors produced by pass 3 Test12= 7.73D-15 1.39D-09 XBig12= 2.89D-04 1.87D-03. 50 vectors produced by pass 4 Test12= 7.73D-15 1.39D-09 XBig12= 5.69D-08 2.46D-05. 5 vectors produced by pass 5 Test12= 7.73D-15 1.39D-09 XBig12= 7.32D-12 2.20D-07. 2 vectors produced by pass 6 Test12= 7.73D-15 1.39D-09 XBig12= 1.16D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 333 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.402 -0.244 117.399 2.101 -0.174 72.252 311.097 8.639 224.583 7.643 10.640 122.603 (Enter /mnt/data/applications/G09/g09/l716.exe) PT926.600S 2018-01-10T03:17:47.000+01:00 -100.67494 -24.28959 -18.80082 -18.80018 -10.00174 -9.98555 -9.98331 -9.96034 -9.95281 -9.94957 -9.93569 -9.92531 -9.91806 -9.15338 -6.97918 -6.96562 -6.96546 -1.11744 -0.98273 -0.96478 -0.80360 -0.75632 -0.70634 -0.69930 -0.65349 -0.64262 -0.60287 -0.56593 -0.54935 -0.49364 -0.48157 -0.46819 -0.44252 -0.42935 -0.42262 -0.40914 -0.40460 -0.40126 -0.39099 -0.38330 -0.36703 -0.35920 -0.34979 -0.34310 -0.33248 -0.31074 -0.29191 -0.27612 -0.25763 -0.24519 -0.24254 -0.22215 -0.19987 -0.07237 -0.04953 -0.00811 0.00355 0.04183 0.05152 0.09010 0.09601 0.10906 0.11799 0.12552 0.13625 0.14512 0.15096 0.16173 0.16441 0.17192 0.18083 0.19078 0.19957 0.20728 0.21832 0.22372 0.24560 0.24882 0.25732 0.26853 0.27940 0.29261 0.29767 0.30427 0.31044 0.33454 0.34483 0.35548 0.35918 0.37357 0.38232 0.39402 0.40440 0.40627 0.41577 0.43519 0.44897 0.46392 0.51185 0.51713 0.53363 0.56605 0.58553 0.60537 0.61805 0.62861 0.68097 0.71577 0.71909 0.72167 0.75866 0.76193 0.81054 0.83104 0.83858 0.85219 0.87178 0.89951 0.91920 0.95166 0.96946 0.97891 0.99010 1.03914 1.04847 1.05792 1.06470 1.07999 1.09868 1.10973 1.12726 1.12995 1.13858 1.17241 1.19444 1.26413 1.27140 1.40221 1.72390 1.74782 1.93014 5.91668 5.91796 5.93694 8.66789 22.23613 22.50296 22.51204 22.53226 22.55005 22.57899 22.63902 22.66040 22.76171 41.53815 41.54707 52.98009 217.53921 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 Cl F O O C C C C C C C C C H H H H H H H H H H -0.096175 -0.198461 -0.304208 -0.271790 0.418858 0.073726 0.225001 0.114986 -0.321556 -0.348552 -0.756121 -0.516413 -0.494504 0.246884 0.259218 0.266769 0.286908 0.233922 0.224700 0.256619 0.230075 0.240792 0.229324 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl F O O C C C C C C C C C -0.096175 -0.198461 -0.304208 -0.271790 0.418858 0.073726 0.225001 0.114986 -0.074672 -0.089334 -0.202444 0.198828 0.205686 0.00000 -1.15234484e+00 -8.62619294e-03 3.49070827e-01 1.71401595e+02 -2.44110792e-01 1.17398757e+02 2.10068365e+00 -1.73587598e-01 7.22523186e+01 -5.3190 -0.0015 0.0013 0.0016 4.8685 7.9481 33.7690 39.7258 52.4166 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 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