Gaussian 09 GINC-KIMIK2075 CBGUSER 000138434 EM64L-G09RevD.01 12-Jul-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 195.53619999999995 0 1 AuxInfo=1/0/N:13,12,11,10,9,8,7,6,1,5,4,3,2/rA:30ClOOOOCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s4s7;s3;s4;s5s10;s1s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18768.inp" -scrdir="/scratch/" chk=000138434.chk nprocshared=4 mem=3GB #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 000138434 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 35 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 6 7 8 10 9 11 12 30 8 14 15 9 16 17 18 19 20 21 12 22 23 13 24 25 26 27 28 29 1.7821 1.4225 1.4206 1.4208 1.4225 1.4224 1.4207 1.4223 0.9724 1.5165 1.0955 1.0962 1.5166 1.0954 1.0962 1.0961 1.0955 1.0956 1.0961 1.5165 1.0954 1.0961 1.5175 1.0961 1.0968 1.0939 1.0945 1.0938 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 6 8 9 12 2 2 2 8 8 14 2 2 2 9 9 16 3 3 3 6 6 18 4 4 4 7 7 20 3 3 3 12 12 22 4 4 4 13 13 24 5 5 5 10 10 26 1 1 1 11 11 28 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 10 11 30 8 14 15 14 15 15 9 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 111.4981 111.4928 111.4923 107.0307 109.0416 110.0042 108.8311 109.9718 109.6259 109.3469 109.0482 109.8816 108.9783 109.9139 109.6473 109.3542 109.0506 108.8123 110.0914 109.6619 109.8805 109.3259 109.0398 109.8779 108.9059 109.9286 109.6812 109.3894 109.0334 109.8986 108.8764 109.8538 109.7467 109.4143 109.7293 109.2912 109.9616 109.299 110.0836 108.4513 109.0466 108.8869 107.8066 110.8064 110.6527 109.5711 110.8176 106.7313 108.0564 110.807 111.1101 109.1765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 6 10 10 10 8 8 8 11 11 11 9 9 9 30 30 30 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 7 7 7 8 8 8 10 10 10 9 9 9 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 14 15 9 16 17 6 18 19 12 22 23 7 20 21 13 24 25 10 26 27 3 18 19 3 18 19 3 18 19 4 20 21 4 20 21 4 20 21 5 26 27 5 26 27 5 26 27 1 28 29 1 28 29 1 28 29 -179.9962 59.3281 -60.4505 179.0415 -60.4253 59.3788 179.034 -61.3825 58.4112 -179.9994 -59.5388 60.2865 -179.9979 -59.4542 60.3462 -177.3014 62.8622 -56.0777 179.9258 -59.0581 59.7409 59.12 -59.9355 179.872 179.8155 60.7599 -59.4325 -59.9317 -178.9872 60.8203 -60.8809 178.6066 58.2936 178.6058 58.0932 -62.2197 58.3667 -62.1459 177.5411 -60.8806 179.283 57.535 178.6313 58.7948 -62.9532 58.2931 -61.5433 176.7087 60.9247 -57.3671 -178.9266 -179.2438 62.4645 -59.095 -60.2256 -178.5174 59.9231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 180 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 30 30 30 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= 6786 NPrTT= 33219 LenC2= 6072 LenP2D= 19204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.43D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00279 0.00372 0.00580 0.00606 0.00748 0.00986 0.01382 0.01420 0.02393 0.03026 0.05239 0.05432 0.05468 0.05481 0.05577 0.05766 0.05835 0.05982 0.05985 0.06034 0.06053 0.06070 0.06099 0.06183 0.06294 0.08803 0.10971 0.11069 0.11073 0.11084 0.11092 0.11561 0.12101 0.13218 0.13376 0.13524 0.13623 0.13800 0.14204 0.14680 0.15785 0.16044 0.17711 0.20784 0.21665 0.21724 0.21979 0.22103 0.22441 0.23072 0.24710 0.25399 0.26513 0.26812 0.30589 0.30661 0.31154 0.33758 0.34065 0.34090 0.34109 0.34117 0.34135 0.34146 0.34162 0.34180 0.34187 0.34232 0.34347 0.34425 0.34443 0.34607 0.35232 0.36313 0.40227 0.42006 0.42146 0.42215 0.42298 0.42996 0.45031 0.52883 2.46686 RFO step: Lambda=-1.13773281D-07. 1 2 3 0.00205587 0.00000388 0.00000000 0.00000169 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 3.56363 2.76628 2.76557 2.76390 2.77726 2.77191 2.75514 2.76147 1.87711 2.87612 2.10545 2.10006 2.87656 2.10446 2.09988 2.10017 2.10379 2.10407 2.09943 2.89051 2.10403 2.10034 2.87079 2.11151 2.09996 2.08555 2.09923 2.07846 2.07961 1.97445 1.98657 1.97149 1.88981 1.88193 1.92936 1.92968 1.91667 1.91001 1.89621 1.88131 1.92340 1.93716 1.92458 1.90237 1.89508 1.88313 1.93200 1.92470 1.91019 1.91788 1.89600 1.87971 1.91929 1.93389 1.92677 1.90602 1.89826 1.84785 1.93149 1.92091 1.94327 1.91568 1.90422 1.89064 1.92744 1.93831 1.88798 1.93318 1.88586 1.94731 1.84477 1.94477 1.92128 1.90457 1.90004 1.94916 1.84866 1.83952 1.94082 1.94272 1.93850 -3.00690 1.18095 -0.91949 2.86593 -1.31616 0.78384 -2.93072 -0.84098 1.25766 2.87089 -1.30443 0.80168 2.95433 -1.22849 0.87068 -3.07148 1.14705 -0.94480 0.99888 3.08708 -1.13478 1.32557 -0.77789 -2.85851 -2.85429 1.32543 -0.75519 -0.77426 -2.87773 1.32484 -1.42743 2.76011 0.67387 2.75540 0.65976 -1.42648 0.67665 -1.41899 2.77795 -1.16070 3.08009 0.99591 3.02227 0.97988 -1.10430 0.91197 -1.13043 3.06858 1.25753 -0.80347 -2.97491 -2.93608 1.28611 -0.88533 -0.87230 -2.93329 1.17845 0.00004 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00008 0.00002 -0.00001 -0.00001 -0.00009 0.00002 0.00003 0.00005 0.00001 -0.00001 -0.00010 0.00004 0.00002 0.00005 0.00000 -0.00001 -0.00005 0.00001 0.00001 -0.00001 0.00004 -0.00001 -0.00008 0.00003 0.00001 0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00001 0.00003 0.00001 0.00000 0.00001 0.00004 0.00003 0.00001 -0.00006 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00013 -0.00009 -0.00010 -0.00007 -0.00005 -0.00010 -0.00004 -0.00005 0.00004 -0.00001 0.00007 0.00002 0.00010 0.00003 0.00005 0.00004 0.00010 0.00003 0.00000 -0.00013 0.00012 0.00003 0.00002 0.00002 0.00001 0.00011 0.00002 -0.00001 0.00002 0.00018 -0.00014 0.00007 0.00009 -0.00006 0.00009 0.00001 -0.00008 0.00013 -0.00009 -0.00003 0.00011 -0.00001 0.00024 -0.00030 -0.00001 0.00022 -0.00001 0.00004 -0.00014 0.00005 -0.00015 -0.00024 0.00006 0.00005 0.00004 0.00008 0.00000 0.00032 -0.00006 -0.00001 -0.00019 0.00016 -0.00021 0.00002 0.00006 -0.00002 -0.00016 0.00002 0.00007 0.00006 0.00009 0.00005 -0.00025 0.00020 -0.00017 0.00017 0.00013 -0.00015 -0.00004 -0.00022 0.00013 0.00192 0.00200 0.00205 -0.00015 0.00019 0.00024 -0.00039 -0.00044 -0.00061 0.00086 0.00079 0.00049 0.00001 -0.00004 0.00003 -0.00186 -0.00171 -0.00183 -0.00088 -0.00110 -0.00123 0.00048 0.00044 0.00068 0.00050 0.00047 0.00071 0.00043 0.00039 0.00063 -0.00026 -0.00022 -0.00030 -0.00052 -0.00047 -0.00055 -0.00047 -0.00043 -0.00051 0.00043 0.00044 0.00068 0.00041 0.00042 0.00066 0.00069 0.00070 0.00094 -0.00036 -0.00060 -0.00058 -0.00037 -0.00061 -0.00058 -0.00036 -0.00061 -0.00058 0.00013 0.00001 0.00003 -0.00002 -0.00003 0.00007 0.00003 -0.00004 -0.00004 -0.00005 -0.00005 0.00001 -0.00001 -0.00008 0.00000 0.00003 -0.00007 -0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00003 -0.00005 -0.00003 -0.00002 -0.00002 0.00013 -0.00017 -0.00013 -0.00010 -0.00010 -0.00013 0.00014 0.00009 0.00000 -0.00001 -0.00009 -0.00002 0.00001 0.00006 0.00003 0.00000 -0.00011 0.00004 -0.00005 0.00001 0.00009 0.00001 0.00005 -0.00007 -0.00002 0.00013 -0.00006 -0.00004 -0.00018 0.00009 0.00001 0.00010 -0.00006 0.00004 0.00006 -0.00001 -0.00008 0.00008 -0.00003 -0.00001 0.00010 -0.00004 -0.00008 0.00007 -0.00005 0.00000 -0.00010 -0.00012 0.00007 0.00004 0.00010 0.00000 0.00078 0.00080 0.00080 -0.00124 -0.00124 -0.00123 -0.00139 -0.00141 -0.00140 0.00112 0.00118 0.00129 -0.00021 -0.00005 -0.00016 -0.00121 -0.00134 -0.00126 -0.00005 0.00006 0.00000 0.00053 0.00054 0.00046 0.00037 0.00038 0.00030 0.00041 0.00043 0.00034 -0.00034 -0.00037 -0.00037 -0.00030 -0.00033 -0.00033 -0.00036 -0.00039 -0.00039 0.00044 0.00038 0.00037 0.00039 0.00033 0.00032 0.00032 0.00026 0.00025 -0.00048 -0.00029 -0.00039 -0.00042 -0.00023 -0.00033 -0.00040 -0.00021 -0.00031 0.00001 -0.00007 -0.00007 -0.00008 -0.00008 -0.00003 -0.00001 -0.00008 0.00000 -0.00006 0.00002 0.00002 0.00010 -0.00005 0.00005 0.00006 0.00003 0.00000 0.00000 -0.00011 0.00011 0.00002 0.00000 0.00002 -0.00002 0.00006 -0.00001 -0.00003 0.00000 0.00032 -0.00031 -0.00006 -0.00001 -0.00016 -0.00004 0.00015 0.00002 0.00013 -0.00010 -0.00012 0.00009 0.00000 0.00030 -0.00027 0.00000 0.00011 0.00002 -0.00001 -0.00013 0.00014 -0.00014 -0.00018 -0.00001 0.00003 0.00018 0.00002 -0.00004 0.00015 0.00003 0.00001 -0.00010 0.00010 -0.00017 0.00007 0.00005 -0.00010 -0.00008 -0.00001 0.00006 0.00016 0.00005 -0.00003 -0.00019 0.00015 -0.00017 0.00007 0.00001 -0.00008 -0.00001 -0.00012 0.00013 0.00270 0.00280 0.00285 -0.00139 -0.00105 -0.00099 -0.00178 -0.00185 -0.00201 0.00198 0.00197 0.00178 -0.00020 -0.00010 -0.00013 -0.00307 -0.00304 -0.00309 -0.00094 -0.00104 -0.00123 0.00100 0.00098 0.00114 0.00087 0.00085 0.00100 0.00084 0.00082 0.00098 -0.00061 -0.00059 -0.00067 -0.00082 -0.00081 -0.00088 -0.00084 -0.00082 -0.00090 0.00087 0.00083 0.00105 0.00080 0.00076 0.00098 0.00101 0.00096 0.00119 -0.00084 -0.00089 -0.00097 -0.00078 -0.00083 -0.00091 -0.00076 -0.00081 -0.00089 3.56363 2.76621 2.76550 2.76382 2.77718 2.77188 2.75514 2.76138 1.87711 2.87606 2.10547 2.10008 2.87666 2.10441 2.09993 2.10023 2.10382 2.10407 2.09943 2.89040 2.10414 2.10036 2.87079 2.11153 2.09995 2.08561 2.09922 2.07842 2.07961 1.97477 1.98626 1.97143 1.88980 1.88177 1.92932 1.92983 1.91668 1.91014 1.89611 1.88120 1.92350 1.93715 1.92488 1.90210 1.89508 1.88324 1.93202 1.92468 1.91006 1.91802 1.89586 1.87952 1.91928 1.93392 1.92695 1.90604 1.89823 1.84799 1.93151 1.92092 1.94317 1.91578 1.90405 1.89072 1.92750 1.93821 1.88790 1.93318 1.88592 1.94747 1.84482 1.94474 1.92109 1.90472 1.89988 1.94923 1.84867 1.83944 1.94081 1.94260 1.93864 -3.00420 1.18375 -0.91664 2.86454 -1.31720 0.78285 -2.93250 -0.84283 1.25564 2.87286 -1.30246 0.80346 2.95413 -1.22859 0.87055 -3.07455 1.14401 -0.94789 0.99794 3.08604 -1.13601 1.32657 -0.77691 -2.85737 -2.85343 1.32627 -0.75419 -0.77342 -2.87691 1.32582 -1.42803 2.75952 0.67321 2.75458 0.65895 -1.42737 0.67582 -1.41981 2.77706 -1.15983 3.08091 0.99696 3.02307 0.98063 -1.10332 0.91298 -1.12946 3.06977 1.25668 -0.80436 -2.97588 -2.93686 1.28528 -0.88624 -0.87306 -2.93410 1.17756 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000024 0.007159 0.002057 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.216393e-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 R26 R27 R28 R29 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 6 7 8 10 9 11 12 30 8 14 15 9 16 17 18 19 20 21 12 22 23 13 24 25 26 27 28 29 1.8858 1.4639 1.4635 1.4626 1.4697 1.4668 1.458 1.4613 0.9933 1.522 1.1142 1.1113 1.5222 1.1136 1.1112 1.1114 1.1133 1.1134 1.111 1.5296 1.1134 1.1115 1.5192 1.1174 1.1113 1.1036 1.1109 1.0999 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 6 8 9 12 2 2 2 8 8 14 2 2 2 9 9 16 3 3 3 6 6 18 4 4 4 7 7 20 3 3 3 12 12 22 4 4 4 13 13 24 5 5 5 10 10 26 1 1 1 11 11 28 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 10 11 30 8 14 15 14 15 15 9 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 113.1278 113.8222 112.958 108.2781 107.8264 110.544 110.5623 109.8169 109.4355 108.6448 107.7913 110.2029 110.991 110.2706 108.9975 108.5803 107.8952 110.6953 110.277 109.446 109.8863 108.6325 107.6994 109.9673 110.8039 110.396 109.2069 108.7626 105.8738 110.6661 110.0601 111.341 109.7604 109.1035 108.3259 110.4344 111.0571 108.1733 110.7633 108.0519 111.5726 105.6978 111.4272 110.081 109.1238 108.8644 111.6785 105.9206 105.3967 111.2006 111.3096 111.0681 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-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 7 7 7 6 6 6 10 10 10 8 8 8 11 11 11 9 9 9 30 30 30 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 6 6 6 7 7 7 8 8 8 10 10 10 9 9 9 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 8 14 15 9 16 17 6 18 19 12 22 23 7 20 21 13 24 25 10 26 27 3 18 19 3 18 19 3 18 19 4 20 21 4 20 21 4 20 21 5 26 27 5 26 27 5 26 27 1 28 29 1 28 29 1 28 -172.2829 67.6634 -52.683 164.2056 -75.4102 44.9109 -167.9178 -48.1848 72.0583 164.4896 -74.7382 45.9328 169.2704 -70.3872 49.8864 -175.9829 65.7212 -54.1332 57.2313 176.8769 -65.0182 75.9495 -44.57 -163.7806 -163.5391 75.9414 -43.2692 -44.362 -164.8816 75.9078 -81.7855 158.1427 38.6101 157.8729 37.8012 -81.7314 38.7694 -81.3023 159.1651 -66.5033 176.4759 57.0612 173.1635 56.1427 -63.2719 52.2521 -64.7687 175.8166 72.051 -46.0353 -170.4497 -168.2248 73.6889 -50.7256 -49.9788 -168.0651 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.53619999999995 AuxInfo=1/0/N:13,12,11,10,9,8,7,6,1,5,4,3,2/rA:30ClOOOOCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s4s7;s3;s4;s5s10;s1s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.789057 0.000000 5.205987 2.780772 0.000000 3.052408 2.797949 4.711873 0.000000 4.109142 4.733828 2.798658 5.358176 0.000000 5.936505 1.422467 2.392666 4.102487 4.976173 0.000000 5.127730 1.420627 4.095005 2.393952 5.924752 2.350046 0.000000 6.081963 2.393907 1.420750 4.965725 4.107946 1.516509 3.678984 0.000000 4.321831 2.392634 4.943926 1.422429 6.149340 3.679603 1.516632 4.781759 0.000000 5.827164 4.102927 1.422519 5.912670 2.393913 3.679597 5.468341 2.350117 6.226480 0.000000 2.720452 4.107258 5.891011 1.420653 6.027218 5.468023 3.679029 6.234647 2.349955 6.963552 0.000000 5.375055 4.955109 2.393857 6.137083 1.422346 4.781751 6.225748 3.679039 6.765403 1.516544 7.020684 0.000000 1.782061 4.967362 6.125907 2.403481 5.636769 6.232014 4.792904 6.781162 3.686690 7.030667 1.517533 6.757867 0.000000 6.828915 2.071185 3.342533 4.738842 5.969855 1.095536 2.605972 2.152887 4.006735 4.491736 6.067544 5.728739 7.004753 0.000000 6.124614 2.057117 2.644858 4.241099 5.188015 1.096213 2.597455 2.149004 3.982295 3.969085 5.657994 4.888394 6.307308 1.788182 0.000000 6.122371 2.067996 4.730121 3.343335 6.787980 2.612223 1.095431 4.003878 2.152182 6.062447 4.490710 6.994333 5.737910 2.386115 2.980186 0.000000 5.359300 2.057362 4.255275 2.633742 6.117545 2.590619 1.096204 3.984000 2.149377 5.675952 3.964998 6.319985 4.903149 2.955923 2.352096 1.788170 0.000000 6.166653 2.646245 2.055350 5.185989 4.255319 2.149413 3.973773 1.096148 4.896979 2.604202 6.332916 3.991238 6.953064 2.488530 3.056351 4.181603 4.531145 0.000000 7.091025 3.343248 2.070769 5.957542 4.736416 2.151728 4.490482 1.095534 5.728156 2.599654 7.266583 3.997625 7.794804 2.482927 2.487050 4.684493 4.660946 1.787894 0.000000 5.013768 3.342090 5.947601 2.069656 7.179968 4.491337 2.152509 5.728378 1.095618 7.267042 2.604970 7.792569 4.018946 4.678897 4.668526 2.474327 2.496912 5.884341 6.611213 0.000000 4.406956 2.632772 5.129308 2.057962 6.204462 3.970929 2.149758 4.882139 1.096136 6.289263 2.597595 6.898029 3.977358 4.195743 4.526243 2.497553 3.056521 4.748702 5.878333 1.788655 0.000000 6.867385 4.729786 2.069849 6.769262 3.342796 3.995230 6.053500 2.606017 6.987393 1.095435 7.902220 2.151347 8.008929 4.675183 4.167951 6.545174 6.175816 2.980882 2.372165 7.989380 7.100772 0.000000 5.929630 4.270538 2.057665 6.117220 2.634651 3.993023 5.687981 2.596818 6.334538 1.096127 7.070638 2.150506 7.213659 4.672267 4.534415 6.198061 6.088496 2.366396 2.955782 7.410268 6.205678 1.788775 0.000000 3.688717 4.743085 6.756576 2.061195 7.061128 6.060920 4.006542 7.001431 2.623143 7.907932 1.096084 8.002974 2.145640 6.557263 6.166489 4.688662 4.170745 7.146746 7.994684 2.397572 3.004107 8.801483 8.056530 0.000000 2.918889 4.278596 6.101635 2.070076 6.155632 5.696623 3.984857 6.354900 2.580038 7.081316 1.096832 7.216952 2.156173 6.212736 6.080143 4.658330 4.524155 6.262279 7.427266 2.925081 2.341649 8.061471 7.017578 1.779170 0.000000 6.158468 5.961856 3.349057 7.165625 2.055960 5.734641 7.269403 4.499858 7.794197 2.162189 7.983650 1.093897 7.653438 6.619789 5.880810 8.001947 7.397174 4.687577 4.681246 8.836852 7.860446 2.490151 2.506449 8.992686 8.119155 0.000000 5.527222 5.134595 2.641779 6.172426 2.042834 4.882339 6.277360 3.976511 6.880313 2.160730 7.108061 1.094514 6.765826 5.879542 4.740721 7.097684 6.180068 4.538700 4.198341 7.839288 7.179517 2.514898 3.064179 8.019876 7.463706 1.787931 0.000000 2.344051 5.165428 6.187537 2.655277 5.781841 6.299691 4.914847 6.912436 4.003469 7.139860 2.163029 6.786075 1.093843 7.120782 6.183569 5.911086 4.778241 7.248249 7.853354 4.244650 4.543340 8.047803 7.481651 2.506603 3.069772 7.713967 6.616943 0.000000 2.361965 5.970449 7.147891 3.357415 6.443269 7.273478 5.743426 7.806094 4.505379 7.986797 2.166417 7.647619 1.093315 8.011096 7.383870 6.626011 5.894768 7.911245 8.836850 4.699976 4.671998 8.992990 8.106807 2.489109 2.506598 8.484141 7.690697 1.782553 0.000000 4.147257 5.546456 3.671447 5.829403 0.972424 5.835720 6.650605 5.028225 6.771127 3.230207 6.361258 1.943931 5.742604 6.860052 5.950710 7.571706 6.766631 5.223400 5.616715 7.759278 6.872099 4.065759 3.521906 7.381690 6.542404 2.279226 2.267849 5.817543 6.465182 0.000000 0.6560559 0.3837596 0.2484875 -9.94091 -9.93500 -9.93419 -9.93154 -9.92936 -9.92802 -9.92753 -9.92608 -9.14538 -6.97122 -6.95721 -6.95667 -0.95503 -0.94560 -0.93452 -0.92081 -0.77555 -0.70902 -0.68191 -0.65031 -0.62706 -0.55587 -0.54560 -0.53712 -0.52888 -0.46152 -0.45969 -0.45313 -0.43846 -0.42951 -0.41892 -0.40968 -0.39536 -0.38290 -0.37509 -0.36619 -0.36174 -0.34817 -0.34378 -0.32853 -0.31814 -0.31374 -0.26227 -0.25738 -0.24865 -0.24564 -0.23033 -0.22694 -0.19694 -0.19580 -0.18848 -0.18110 0.02449 0.05608 0.07015 0.08777 0.09345 0.10102 0.10833 0.11571 0.11640 0.12280 0.12968 0.14561 0.15583 0.16003 0.16750 0.16912 0.17737 0.18561 0.18945 0.19476 0.19815 0.20296 0.20596 0.20901 0.21528 0.21615 0.22117 0.22371 0.23777 0.24871 0.28646 0.29209 0.30485 0.30828 0.31739 0.32847 0.33317 0.34375 0.34937 0.35569 0.36601 0.37643 0.38327 0.38584 0.40970 0.41766 0.43666 0.44694 0.46305 0.49275 0.52182 0.52362 0.54309 0.60005 0.64081 0.67890 0.71221 0.72473 0.76293 0.77326 0.79532 0.82344 0.85488 0.86072 0.87637 0.87910 0.89434 0.90985 0.91925 0.93565 0.94002 0.95068 0.95956 0.96701 0.97295 0.99655 1.00598 1.03739 1.04320 1.05144 1.06242 1.07767 1.10749 1.12272 1.16789 1.16998 1.18438 1.19302 1.20832 1.23102 1.23635 1.28448 1.31241 1.38076 1.69267 1.76409 1.80482 1.83693 5.92651 5.93692 5.94563 8.69601 22.48273 22.50458 22.52990 22.54853 22.58372 22.59737 22.61931 22.64686 41.50813 41.55503 41.56554 41.57122 217.57649 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 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124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74382 1.22406 0.97367 1.01228 1.08344 0.92020 1.78863 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2.965063 0.000000 3.262333 3.028515 4.838210 0.000000 3.356086 4.578919 2.899749 4.956150 0.000000 5.899200 1.463853 2.413216 4.179749 4.853852 0.000000 5.245737 1.463478 4.211191 2.413791 5.613488 2.442860 0.000000 6.027372 2.413167 1.462595 5.065815 4.117390 1.521975 3.748127 0.000000 4.525850 2.412521 4.983502 1.466833 5.601999 3.733094 1.522210 4.783722 0.000000 5.448948 4.179271 1.469663 5.907735 2.473610 3.752773 5.516781 2.456721 6.114202 0.000000 2.824988 4.225011 5.815318 1.457958 5.221408 5.479105 3.737947 6.180626 2.438355 6.659903 0.000000 4.581854 4.915400 2.393595 5.864546 1.461305 4.747147 6.083930 3.727312 6.407444 1.529593 6.382192 0.000000 1.885790 5.145296 6.064108 2.413769 5.000939 6.197935 4.806633 6.744458 3.752170 6.781407 1.519157 6.180293 0.000000 6.943533 2.128124 3.369333 4.917427 5.910297 1.114157 2.781338 2.169678 4.207936 4.602787 6.245532 5.741108 7.097537 0.000000 5.748319 2.126169 2.535932 4.120217 4.964316 1.111302 2.663860 2.162636 3.963206 3.990246 5.496049 4.776033 6.019748 1.807766 0.000000 6.323248 2.123115 4.965335 3.360040 6.592524 2.840223 1.113631 4.215332 2.175294 6.262111 4.583436 6.993625 5.772333 2.729360 3.197130 0.000000 5.222613 2.131118 4.278216 2.489094 5.782226 2.616676 1.111211 4.004849 2.157121 5.685163 3.933683 6.145417 4.745147 3.017229 2.352030 1.806535 0.000000 6.201594 2.536844 2.126779 5.264812 4.166139 2.162816 3.973505 1.111363 4.819228 2.649888 6.230737 3.960336 6.925189 2.610500 3.071230 4.349489 4.498429 0.000000 7.022459 3.369952 2.123007 6.079987 4.908060 2.169907 4.589288 1.113277 5.765618 2.827808 7.249319 4.229529 7.777964 2.405752 2.610534 4.909039 4.740414 1.806962 0.000000 5.286909 3.359733 6.049335 2.122908 6.682680 4.590824 2.176736 5.765686 1.113424 7.214799 2.791061 7.510177 4.166124 4.889374 4.770542 2.393640 2.650155 5.799862 6.692500 0.000000 4.598719 2.491850 4.998029 2.131534 5.375527 3.947931 2.159649 4.743447 1.110973 5.941304 2.643786 6.274061 4.039437 4.417579 4.429011 2.654365 3.053687 4.526546 5.775118 1.808236 0.000000 6.453962 4.958067 2.134144 6.879112 3.439758 4.250118 6.292581 2.856674 7.045213 1.113404 7.708140 2.195192 7.802347 4.950820 4.415541 6.956791 6.388263 3.159149 2.784060 8.126771 6.920569 0.000000 5.696865 4.190086 2.125044 6.061936 2.677128 3.979071 5.610085 2.626543 6.099935 1.111454 6.708437 2.173599 6.985824 4.733270 4.483691 6.275604 5.985248 2.330607 3.089255 7.194203 5.731835 1.812458 0.000000 3.796831 4.932616 6.818007 2.124068 6.337237 6.218077 4.175298 7.066569 2.759534 7.724920 1.117361 7.493162 2.148296 6.866332 6.228199 4.837601 4.356990 7.103755 8.117432 2.649842 3.045810 8.763146 7.752374 0.000000 2.935865 4.223980 5.764558 2.127150 4.926803 5.572731 4.010293 6.087208 2.675865 6.437378 1.111252 6.189451 2.177075 6.336314 5.787078 4.804325 4.458662 5.946886 7.192422 3.151158 2.396146 7.527806 6.313257 1.803584 0.000000 5.264979 5.912187 3.366919 6.853234 2.055748 5.740631 7.126259 4.588423 7.396010 2.171834 7.250279 1.103628 6.981876 6.686777 5.826053 8.015364 7.233589 4.688680 4.975847 8.501805 7.175863 2.511053 2.542079 8.367038 6.968056 0.000000 4.613010 5.197887 2.599186 5.937899 2.134360 4.884272 6.221732 4.040274 6.623613 2.164951 6.538373 1.110867 6.175743 5.895320 4.657346 7.168202 6.082198 4.535732 4.441312 7.692194 6.671354 2.545990 3.087919 7.630093 6.528657 1.801337 0.000000 2.429775 5.348579 6.206239 2.576563 5.444551 6.241067 4.858834 6.909710 4.002657 7.051438 2.173947 6.455166 1.099871 7.120746 5.876436 5.821168 4.548178 7.252095 7.873715 4.331084 4.548067 7.998615 7.405238 2.588267 3.091310 7.318344 6.267006 0.000000 2.422652 6.137709 7.046468 3.379003 5.682092 7.248663 5.783268 7.749905 4.594658 7.654014 2.175774 6.950593 1.100482 8.138149 7.110053 6.696404 5.778714 7.858993 8.800507 4.873815 4.764465 8.693549 7.797225 2.437633 2.581910 7.655723 6.986028 1.814109 0.000000 2.838390 3.738740 2.513899 3.998567 0.993323 4.128641 4.674103 3.656716 4.660651 2.629450 4.388351 2.008133 4.277255 5.213924 4.198370 5.685568 4.816866 3.795687 4.565230 5.739406 4.525380 3.676179 2.896908 5.502377 4.193144 2.882812 2.425219 4.674640 5.073290 0.000000 0.6248422 0.4239449 0.2626484 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= 165 165 165 165 165 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 33219 LenC2= 6139 LenP2D= 19448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.17D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1074.82651603550 -1074.85520062890 -0.028684593404 -1075.03638775747 -0.181187128563 -1075.04502619636 -0.008638438889 -1075.05162200141 -0.006595805050 -1075.05178761277 -0.000165611360 -1075.05179747919 -0.000009866421 -1075.05186853921 -0.000071060022 -1075.05186859361 -0.000000054403 -1075.05186867496 -0.000000081348 -1075.05186871318 -0.000000038216 -1075.05186871467 -0.000000001498 -1075.05186871476 -0.000000000084 -1075.05186871480 -0.000000000039 -1075.05186871 14 1.072004670674e+03 -4.442630568901e+03 1.342276206265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.29705135e-02 9.37392899e-01 -3.22870858e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030121100 -0.019694450 0.013521964 0.000510935 -0.016758086 0.021834373 -0.014609890 -0.007593145 -0.022376859 0.014294493 -0.009424401 -0.020455129 -0.021056726 -0.001576410 0.020580259 0.011012207 -0.005280143 -0.004288015 -0.010975013 -0.004952876 -0.003841359 -0.009889302 0.007079196 0.004712324 0.009787249 0.008740687 0.004253746 0.001365122 -0.013590440 0.001892767 -0.005301942 -0.010296107 0.001285706 0.004747891 0.007447013 -0.006856753 -0.019391960 0.014071809 -0.011794520 0.003792373 0.013308203 0.002438802 0.002969599 0.002601126 -0.011750490 -0.004395196 0.013396777 0.002517000 -0.003422142 0.002822289 -0.011744415 0.000856526 0.003984706 0.011968602 0.010036522 0.009819341 -0.002267451 -0.009815587 0.009413196 -0.001587538 -0.000433933 0.003121497 0.011572849 0.013652419 0.002991940 -0.002441554 0.004148012 -0.002357314 0.011630916 -0.014282889 0.002453600 -0.002961235 -0.002534047 -0.001544311 0.011249171 0.016096091 0.000375682 0.001286834 0.006552366 0.006164444 -0.012216702 -0.001039220 0.001864361 -0.005140293 -0.005557099 -0.001208709 0.002176235 -0.007237961 -0.015379475 -0.003199235 0.030121100 0.010230402 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1075.08820903340 -1075.08826509233 -0.000056058923 -1075.08826338417 0.000001708161 -1075.08826607484 -0.000002690679 -1075.08822300657 0.000043068276 -1075.08822324625 -0.000000239684 -1075.08822321771 0.000000028541 -1075.08822326529 -0.000000047575 -1075.08822326629 -0.000000001002 -1075.08822326633 -0.000000000037 -1075.08822326632 0.000000000002 -1075.08822327 11 1.070924332960e+03 -4.439998616623e+03 1.341332248029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 V V V V V V V V V V -100.675574 -18.764856 -18.758151 -18.757096 -18.729434 -9.957136 -9.952273 -9.948180 -9.945796 -9.943948 -9.943557 -9.935020 -9.927770 -9.154127 -6.980039 -6.966308 -6.965911 -0.942862 -0.933915 -0.922531 -0.895127 -0.763059 -0.711456 -0.684933 -0.654732 -0.633262 -0.559556 -0.549608 -0.543063 -0.534800 -0.461534 -0.457551 -0.447956 -0.433538 -0.429478 -0.415163 -0.403777 -0.394140 -0.384029 -0.377462 -0.370201 -0.353700 -0.350897 -0.337470 -0.335226 -0.326671 -0.319517 -0.275142 -0.267009 -0.262627 -0.251841 -0.242481 -0.239931 -0.211501 -0.205223 -0.197333 -0.191932 -0.018549 0.048843 0.058485 0.065392 0.083201 0.089448 0.090496 0.098344 0.106037 0.110813 0.117224 0.129106 0.139409 0.143994 0.152411 0.158999 0.160386 0.166754 0.174614 0.179409 0.181875 0.187939 0.192383 0.197644 0.201344 0.207563 0.215981 0.221559 0.222203 0.245375 0.280393 0.285195 0.289532 0.304901 0.308386 0.314533 0.319193 0.324051 0.328708 0.336673 0.345049 0.346044 0.360332 0.371361 0.384711 0.400508 0.422082 0.429326 0.448641 0.454525 0.496669 0.507065 0.526303 0.576341 0.652345 0.692047 0.708033 0.723479 0.757927 0.775138 0.797939 0.826323 0.847786 0.849445 0.860242 0.877836 0.898017 0.900124 0.906833 0.923804 0.930669 0.936662 0.945282 0.963073 0.970153 0.977507 1.013089 1.022121 1.035395 1.043206 1.061210 1.087389 1.092165 1.105023 1.119550 1.126241 1.144974 1.151851 1.166419 1.204777 1.229628 1.282588 1.332625 1.383231 1.662315 1.731534 1.754507 1.766901 5.918213 5.937341 5.978228 8.670898 22.451199 22.475872 22.501570 22.523883 22.566454 22.582639 22.606075 22.632512 41.503812 41.519898 41.533768 41.539863 217.543571 137.017146 29.117883 29.117892 29.118128 29.119146 15.959177 15.957417 15.958593 15.958486 15.958703 15.958429 15.958813 15.959387 21.398458 20.479719 20.497452 20.498044 2.408527 2.443947 2.528880 2.586229 2.279054 1.696628 1.869411 1.944155 1.800266 1.760088 1.637765 1.506678 1.501754 1.307571 1.291595 1.312233 1.374870 1.239902 1.265037 1.333747 1.313772 1.247254 1.424050 1.388636 1.509812 1.439529 1.466663 1.421374 1.731988 1.456190 2.179055 2.106535 2.076273 2.106177 2.336722 2.301897 2.116228 2.179034 2.291341 2.248424 2.395121 1.883812 1.752480 1.645344 1.456961 1.561332 1.387707 1.583642 1.678209 1.261120 1.457719 1.463309 1.399791 1.119059 1.469328 1.454444 1.527333 1.374168 1.316028 1.437795 1.347166 1.418350 1.426222 1.547267 1.467890 1.470524 1.461710 1.426351 1.561221 1.146518 1.513458 1.487687 1.181789 1.289267 1.878642 1.232814 1.721395 1.782690 2.016133 1.980409 2.180308 2.042089 2.016271 1.689820 2.037694 2.647488 2.493481 1.889101 2.152011 2.087592 2.330448 1.767322 1.956942 2.777428 2.387809 2.947496 3.050609 2.846496 2.776135 2.835052 2.818435 2.974871 2.975619 2.819414 2.860887 2.880921 2.901123 2.834983 2.754801 2.884166 2.695222 2.900254 2.960551 2.813390 2.959982 2.898743 2.728661 2.812481 2.677489 2.725613 2.900026 2.648934 2.766389 2.714849 2.638821 2.807471 2.694388 2.920219 2.638805 2.928193 2.789924 2.795216 2.939987 3.047696 4.742300 5.140751 5.139601 5.132399 16.519734 16.538662 16.533578 34.761403 57.401846 57.404429 57.409006 57.412610 57.378530 57.380266 57.381116 57.381815 105.853009 105.849630 105.847378 105.845476 561.707907 1.070924332960D+03 PT3384.700S 2017-07-12T15:21:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O O O C C C C C C C C H H H H H H H H H H H H H H H H H 0.010409 -0.217440 -0.218797 -0.220405 -0.418381 -0.258500 -0.255455 -0.260255 -0.261004 -0.215476 -0.167986 -0.336986 -0.650091 0.169981 0.196510 0.171204 0.195927 0.198280 0.168943 0.172929 0.203156 0.167483 0.198940 0.185329 0.204956 0.176472 0.200751 0.269299 0.247143 0.343066 0.00000 -9.95714 -9.95227 -9.94818 -9.94580 -9.94395 -9.94356 -9.93502 -9.92777 -9.15413 -6.98004 -6.96631 -6.96591 -0.94286 -0.93391 -0.92253 -0.89513 -0.76306 -0.71146 -0.68493 -0.65473 -0.63326 -0.55956 -0.54961 -0.54306 -0.53480 -0.46153 -0.45755 -0.44796 -0.43354 -0.42948 -0.41516 -0.40378 -0.39414 -0.38403 -0.37746 -0.37020 -0.35370 -0.35090 -0.33747 -0.33523 -0.32667 -0.31952 -0.27514 -0.26701 -0.26263 -0.25184 -0.24248 -0.23993 -0.21150 -0.20522 -0.19733 -0.19193 -0.01855 0.04884 0.05848 0.06539 0.08320 0.08945 0.09050 0.09834 0.10604 0.11081 0.11722 0.12911 0.13941 0.14399 0.15241 0.15900 0.16039 0.16675 0.17461 0.17941 0.18188 0.18794 0.19238 0.19764 0.20134 0.20756 0.21598 0.22156 0.22220 0.24538 0.28039 0.28519 0.28953 0.30490 0.30839 0.31453 0.31919 0.32405 0.32871 0.33667 0.34505 0.34604 0.36033 0.37136 0.38471 0.40051 0.42208 0.42933 0.44864 0.45452 0.49667 0.50706 0.52630 0.57634 0.65234 0.69205 0.70803 0.72348 0.75793 0.77514 0.79794 0.82632 0.84779 0.84944 0.86024 0.87784 0.89802 0.90012 0.90683 0.92380 0.93067 0.93666 0.94528 0.96307 0.97015 0.97751 1.01309 1.02212 1.03539 1.04321 1.06121 1.08739 1.09216 1.10502 1.11955 1.12624 1.14497 1.15185 1.16642 1.20478 1.22963 1.28259 1.33262 1.38323 1.66231 1.73153 1.75451 1.76690 5.91821 5.93734 5.97823 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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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74384 1.22403 0.97408 1.01228 1.08374 0.92965 1.78582 1.79848 1.80288 0.22880 0.22804 0.22779 0.70591 0.86458 0.91966 0.62982 0.90182 0.98387 1.13240 0.85937 0.94563 0.91430 0.93593 1.27104 1.20346 0.15007 0.43904 0.41716 1.13238 0.85940 0.94294 0.91511 1.19490 0.98160 1.23605 0.39122 0.19746 0.43312 1.13240 0.85937 0.94626 0.91409 1.25156 0.99375 1.16474 0.40615 0.19131 0.40302 1.13235 0.85952 0.94545 0.90664 0.97717 1.19630 1.26512 0.23088 0.44185 0.49657 1.17441 0.81417 0.74726 0.60379 0.78274 0.91559 0.89226 0.02136 0.14228 0.15268 1.17440 0.81417 0.74732 0.60424 0.74839 0.91257 0.93123 0.01190 0.14217 0.16049 1.17441 0.81417 0.74717 0.60313 0.92447 0.74146 0.92420 0.12213 0.02717 0.16668 1.17441 0.81417 0.74767 0.60525 0.93440 0.77236 0.88299 0.14074 0.03656 0.14126 1.17444 0.81419 0.75015 0.58774 0.83875 0.83109 0.91328 0.13333 0.03130 0.16837 1.17441 0.81424 0.74771 0.57299 0.87946 0.80429 0.90636 0.14590 -0.00595 0.12829 1.17440 0.81425 0.74470 0.60076 0.77464 0.89511 0.91915 0.09748 0.12721 0.17220 1.17443 0.81410 0.73171 0.78513 0.75150 0.88700 0.95791 0.11678 0.15005 0.22218 0.51300 0.31315 0.51009 0.27983 0.51319 0.30646 0.50973 0.28402 0.51019 0.28547 0.51313 0.30725 0.51330 0.30631 0.50972 0.27885 0.51282 0.30741 0.51163 0.28525 0.51069 0.30308 0.50994 0.27113 0.51514 0.28412 0.51183 0.28752 0.50709 0.22085 0.50926 0.24259 0.47663 0.15791 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O O O C C C C C C C C H H H H H H H H H H H H H H H H H -0.045088 -0.268401 -0.284170 -0.262633 -0.451850 -0.246543 -0.246879 -0.244988 -0.249808 -0.242641 -0.167707 -0.319898 -0.590797 0.173846 0.210074 0.180351 0.206254 0.204347 0.179617 0.180384 0.211436 0.179773 0.203122 0.186229 0.218923 0.200736 0.200640 0.272057 0.248151 0.365462 0.00000 -6.56067720e-01 1.78474961e+00 7.99202791e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6676 4.5364 0.2031 4.8374 -59.8600 -88.0122 -86.7314 4.2138 -2.1298 0.8506 18.3412 -9.8110 -8.5302 4.2138 -2.1298 0.8506 7.8522 116.8442 18.6924 -0.2139 0.4444 14.3091 3.0133 19.1007 -3.2409 1.9589 -2625.4135 -2147.6668 -202.4741 -75.9309 -10.5176 -106.5640 -63.7519 -5.9759 -61.7406 -757.2737 -535.0745 -391.6880 1.0300 -20.5100 -35.6550 0 -1075.0882233 5.994E-9 1.853E-5 13.6362554,-7.2942455,-6.3420098,3.1328499,-1.5834785,0.632381 C01 [X(C8H17Cl1O4)] -0.6560677 1.7847496 0.0799203 @ 0.000045115 0.000003447 0.000000266 0.000013665 0.000032608 0.000028493 -0.000033258 -0.000005915 0.000023004 0.000074055 -0.000006593 -0.000001859 0.000013818 -0.000006929 -0.000027855 0.000024794 -0.000033752 -0.000012423 -0.000021616 0.000011807 0.000017211 -0.000013206 0.000007948 -0.000040915 -0.000025352 0.000015545 -0.000012820 0.000016773 0.000003438 -0.000012385 -0.000024357 -0.000017334 0.000009320 -0.000045555 0.000022999 0.000015444 -0.000061526 0.000022240 -0.000006504 -0.000010480 0.000000463 0.000002981 -0.000000337 0.000011234 -0.000001431 0.000005053 -0.000019020 -0.000006195 0.000001267 -0.000005718 -0.000004264 -0.000013229 -0.000000092 0.000008334 0.000007319 -0.000014660 0.000017787 0.000000597 -0.000007728 0.000014310 0.000002639 -0.000007810 -0.000003262 0.000010888 0.000007504 -0.000007900 0.000006956 -0.000003258 -0.000009437 -0.000000194 0.000013160 0.000008747 0.000009531 -0.000008188 -0.000022632 -0.000009522 -0.000006294 -0.000004647 0.000003070 -0.000014746 0.000010307 0.000002811 0.000000271 0.000010929 0.000008734 0.000009592 0.000008999 0.000011548 -0.000004221 -0.000001599 195.53619999999995 AuxInfo=1/0/N:13,12,11,10,9,8,7,6,1,5,4,3,2/rA:30ClOOOOCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s4s7;s3;s4;s5s10;s1s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000138434 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H17ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.53619999999995 0 1 AuxInfo=1/0/N:13,12,11,10,9,8,7,6,1,5,4,3,2/rA:30ClOOOOCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s4s7;s3;s4;s5s10;s1s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29448.inp" -scrdir="/scratch/" chk=000138434-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 000138434 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 35 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000164 0.000045 0.073461 0.023819 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.048860e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 952.6537828220 172 392 172 57 57 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.53619999999995 AuxInfo=1/0/N:13,12,11,10,9,8,7,6,1,5,4,3,2/rA:30ClOOOOCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s4s7;s3;s4;s5s10;s1s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.060701 0.000000 5.049522 2.965063 0.000000 3.262333 3.028515 4.838210 0.000000 3.356085 4.578919 2.899749 4.956149 0.000000 5.899200 1.463854 2.413216 4.179749 4.853852 0.000000 5.245738 1.463478 4.211191 2.413791 5.613488 2.442861 0.000000 6.027372 2.413167 1.462595 5.065815 4.117390 1.521975 3.748127 0.000000 4.525851 2.412522 4.983503 1.466833 5.601999 3.733095 1.522211 4.783722 0.000000 5.448947 4.179271 1.469663 5.907734 2.473610 3.752773 5.516781 2.456721 6.114202 0.000000 2.824989 4.225011 5.815319 1.457958 5.221408 5.479106 3.737947 6.180627 2.438355 6.659903 0.000000 4.581853 4.915400 2.393596 5.864545 1.461304 4.747147 6.083931 3.727312 6.407444 1.529593 6.382192 0.000000 1.885791 5.145295 6.064108 2.413768 5.000939 6.197934 4.806633 6.744458 3.752170 6.781407 1.519156 6.180293 0.000000 6.943533 2.128124 3.369333 4.917427 5.910297 1.114158 2.781338 2.169678 4.207936 4.602787 6.245532 5.741109 7.097537 0.000000 5.748319 2.126169 2.535931 4.120217 4.964316 1.111301 2.663860 2.162636 3.963206 3.990246 5.496049 4.776033 6.019748 1.807767 0.000000 6.323249 2.123115 4.965335 3.360040 6.592523 2.840223 1.113631 4.215332 2.175294 6.262111 4.583436 6.993625 5.772332 2.729360 3.197130 0.000000 5.222614 2.131118 4.278215 2.489095 5.782225 2.616676 1.111211 4.004849 2.157122 5.685162 3.933684 6.145417 4.745147 3.017229 2.352030 1.806535 0.000000 6.201595 2.536844 2.126780 5.264812 4.166140 2.162816 3.973506 1.111363 4.819229 2.649888 6.230738 3.960336 6.925189 2.610500 3.071230 4.349489 4.498429 0.000000 7.022459 3.369952 2.123007 6.079987 4.908060 2.169907 4.589288 1.113277 5.765618 2.827808 7.249319 4.229529 7.777964 2.405753 2.610534 4.909039 4.740413 1.806962 0.000000 5.286909 3.359733 6.049335 2.122908 6.682679 4.590824 2.176736 5.765686 1.113423 7.214798 2.791061 7.510177 4.166123 4.889374 4.770542 2.393640 2.650156 5.799862 6.692500 0.000000 4.598720 2.491850 4.998029 2.131535 5.375528 3.947932 2.159650 4.743447 1.110973 5.941304 2.643786 6.274061 4.039437 4.417579 4.429012 2.654365 3.053688 4.526547 5.775119 1.808236 0.000000 6.453961 4.958067 2.134143 6.879112 3.439758 4.250118 6.292581 2.856674 7.045213 1.113404 7.708140 2.195191 7.802347 4.950820 4.415541 6.956791 6.388263 3.159149 2.784060 8.126771 6.920569 0.000000 5.696865 4.190085 2.125045 6.061935 2.677128 3.979071 5.610085 2.626542 6.099935 1.111455 6.708437 2.173599 6.985823 4.733269 4.483690 6.275603 5.985247 2.330606 3.089254 7.194202 5.731835 1.812459 0.000000 3.796832 4.932615 6.818007 2.124067 6.337236 6.218077 4.175298 7.066568 2.759534 7.724919 1.117360 7.493161 2.148295 6.866332 6.228199 4.837601 4.356990 7.103755 8.117432 2.649842 3.045810 8.763145 7.752373 0.000000 2.935865 4.223979 5.764558 2.127149 4.926803 5.572731 4.010294 6.087207 2.675865 6.437377 1.111252 6.189450 2.177074 6.336314 5.787078 4.804325 4.458662 5.946886 7.192422 3.151159 2.396146 7.527806 6.313256 1.803583 0.000000 5.264978 5.912186 3.366919 6.853234 2.055748 5.740630 7.126258 4.588423 7.396009 2.171833 7.250279 1.103627 6.981876 6.686777 5.826052 8.015363 7.233588 4.688679 4.975846 8.501804 7.175863 2.511052 2.542079 8.367036 6.968055 0.000000 4.613010 5.197887 2.599186 5.937899 2.134360 4.884273 6.221733 4.040275 6.623614 2.164952 6.538373 1.110868 6.175744 5.895321 4.657347 7.168203 6.082199 4.535733 4.441312 7.692194 6.671356 2.545990 3.087920 7.630093 6.528657 1.801337 0.000000 2.429776 5.348579 6.206239 2.576563 5.444551 6.241067 4.858834 6.909710 4.002657 7.051438 2.173948 6.455166 1.099872 7.120746 5.876435 5.821168 4.548178 7.252095 7.873714 4.331084 4.548068 7.998614 7.405238 2.588267 3.091310 7.318344 6.267006 0.000000 2.422652 6.137709 7.046468 3.379003 5.682091 7.248663 5.783268 7.749905 4.594659 7.654013 2.175774 6.950592 1.100482 8.138149 7.110054 6.696405 5.778715 7.858993 8.800507 4.873815 4.764465 8.693548 7.797225 2.437633 2.581910 7.655722 6.986028 1.814110 0.000000 2.838390 3.738741 2.513899 3.998567 0.993321 4.128641 4.674104 3.656716 4.660652 2.629449 4.388352 2.008132 4.277255 5.213925 4.198370 5.685568 4.816866 3.795687 4.565230 5.739406 4.525381 3.676178 2.896907 5.502377 4.193144 2.882811 2.425219 4.674641 5.073290 0.000000 C8H17ClO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.53619999999995 AuxInfo=1/0/N:13,12,11,10,9,8,7,6,1,5,4,3,2/rA:30ClOOOOCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s4s7;s3;s4;s5s10;s1s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6248421 0.4239449 0.2626484 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= 6786 NPrTT= 33219 LenC2= 6139 LenP2D= 19448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.17D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1074.89499508231 -1074.92349738267 -0.028502300360 -1075.07272325503 -0.149225872358 -1075.08048374567 -0.007760490646 -1075.08773608077 -0.007252335098 -1075.08795286362 -0.000216782850 -1075.08796479158 -0.000011927962 -1075.08813076548 -0.000165973899 -1075.08813068313 0.000000082350 -1075.08813100208 -0.000000318948 -1075.08813104097 -0.000000038892 -1075.08813104359 -0.000000002623 -1075.08813104375 -0.000000000156 -1075.08813104377 -0.000000000018 -1075.08813104 14 1.070924726446e+03 -4.439999563416e+03 1.341332923104e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282484. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.05D-15 1.08D-09 XBig12= 1.05D+02 3.12D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.05D-15 1.08D-09 XBig12= 1.22D+01 8.64D-01. 90 vectors produced by pass 2 Test12= 7.05D-15 1.08D-09 XBig12= 6.97D-02 4.22D-02. 90 vectors produced by pass 3 Test12= 7.05D-15 1.08D-09 XBig12= 1.59D-05 3.61D-04. 43 vectors produced by pass 4 Test12= 7.05D-15 1.08D-09 XBig12= 6.95D-10 2.54D-06. 3 vectors produced by pass 5 Test12= 7.05D-15 1.08D-09 XBig12= 5.04D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 406 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.058 -7.773 123.225 -1.451 -0.522 84.161 180.843 -17.212 174.051 -1.598 -3.278 139.847 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1138.500S 2017-07-12T15:26:21.000+02:00 -100.67552 -18.76487 -18.75814 -18.75708 -18.72943 -9.95714 -9.95227 -9.94818 -9.94580 -9.94394 -9.94355 -9.93502 -9.92777 -9.15408 -6.98000 -6.96626 -6.96587 -0.94286 -0.93391 -0.92253 -0.89513 -0.76304 -0.71145 -0.68493 -0.65473 -0.63326 -0.55955 -0.54961 -0.54306 -0.53480 -0.46153 -0.45755 -0.44795 -0.43354 -0.42948 -0.41516 -0.40377 -0.39414 -0.38403 -0.37746 -0.37020 -0.35370 -0.35090 -0.33747 -0.33522 -0.32666 -0.31952 -0.27514 -0.26701 -0.26262 -0.25184 -0.24244 -0.23990 -0.21150 -0.20522 -0.19733 -0.19193 -0.01853 0.04886 0.05849 0.06540 0.08320 0.08945 0.09050 0.09835 0.10604 0.11081 0.11723 0.12911 0.13941 0.14399 0.15241 0.15901 0.16039 0.16676 0.17461 0.17941 0.18188 0.18794 0.19238 0.19764 0.20134 0.20756 0.21598 0.22156 0.22220 0.24537 0.28040 0.28519 0.28950 0.30494 0.30843 0.31458 0.31920 0.32407 0.32870 0.33667 0.34506 0.34606 0.36034 0.37136 0.38473 0.40051 0.42211 0.42932 0.44864 0.45452 0.49670 0.50709 0.52635 0.57632 0.65234 0.69203 0.70810 0.72349 0.75793 0.77514 0.79794 0.82635 0.84782 0.84944 0.86025 0.87783 0.89801 0.90013 0.90683 0.92380 0.93066 0.93666 0.94529 0.96308 0.97014 0.97750 1.01309 1.02211 1.03539 1.04322 1.06122 1.08740 1.09216 1.10502 1.11955 1.12624 1.14497 1.15184 1.16642 1.20478 1.22963 1.28258 1.33263 1.38324 1.66231 1.73154 1.75453 1.76691 5.91826 5.93734 5.97828 8.67094 22.45120 22.47587 22.50157 22.52389 22.56646 22.58264 22.60608 22.63251 41.50382 41.51989 41.53377 41.53987 217.54362 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O O O C C C C C C C C H H H H H H H H H H H H H H H H H -0.045060 -0.268507 -0.284250 -0.262635 -0.451857 -0.246379 -0.246884 -0.244839 -0.249719 -0.242730 -0.167793 -0.319880 -0.590852 0.173811 0.210035 0.180375 0.206257 0.204278 0.179620 0.180370 0.211422 0.179814 0.203128 0.186247 0.218950 0.200743 0.200630 0.272069 0.248147 0.365490 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 O O O O C C C C C C C C -0.045060 -0.268507 -0.284250 -0.262635 -0.086367 0.137468 0.139748 0.139059 0.142072 0.140212 0.237404 0.081493 -0.070637 0.00000 -2.31282579e-01 1.88890880e+00 -2.94995209e-02 1.28058457e+02 -7.77293908e+00 1.23224978e+02 -1.45064644e+00 -5.22335839e-01 8.41608234e+01 -13.8680 -7.9604 -0.0016 -0.0016 -0.0006 2.2769 19.1777 27.9577 32.8464 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5725 27.6022 32.5770 42.5126 48.9785 62.4449 117.4137 129.5132 145.9645 161.4473 178.5644 198.2566 208.4641 277.7544 302.5976 330.0474 337.3483 453.8957 483.8460 497.6148 501.2516 535.1061 613.3506 775.3100 785.9994 796.5186 867.2856 902.1937 916.0095 927.5862 962.6136 1003.4055 1011.4463 1034.1848 1040.3361 1048.2748 1067.9615 1072.6170 1098.1661 1102.5586 1108.9273 1122.6593 1171.0695 1186.5611 1198.2300 1209.4282 1211.6848 1223.0958 1248.3621 1254.4703 1296.8778 1328.9940 1333.9793 1338.4581 1345.7260 1377.8012 1387.0943 1399.6350 1415.2481 1430.8114 1450.3056 1451.1592 1451.6647 1457.8411 1470.2399 1471.1888 1472.7286 2893.7029 2914.8293 2919.3109 2924.5112 2934.0875 2939.0697 2962.8340 2978.4358 2980.5912 2985.0781 2992.7471 2994.8305 2997.5221 3061.3351 3073.0563 3144.5068 3534.9554 5.6881 4.7665 5.4760 4.8056 4.7421 4.8591 4.3799 3.5751 4.1901 5.3889 2.4423 2.1831 2.2342 2.8916 2.9051 2.3265 2.5284 2.5517 1.6050 1.7827 2.2525 2.9742 4.9093 2.2932 2.4247 2.3147 2.5900 1.9979 1.9469 2.1109 1.9028 2.3116 2.0942 2.8429 2.5385 2.5141 2.1476 3.5109 2.3639 3.6828 3.2380 1.9251 1.1665 1.1422 1.1507 1.1602 1.1851 1.1770 1.1194 1.1363 1.1915 1.1825 1.2308 1.2588 1.3123 1.2406 1.3606 1.4719 1.5679 1.1131 1.0848 1.0836 1.0862 1.0850 1.0838 1.0888 1.0819 1.0640 1.0577 1.0581 1.0571 1.0589 1.0590 1.0719 1.0943 1.1027 1.1029 1.0991 1.1019 1.1017 1.0574 1.0964 1.1101 1.0660 0.0012 0.0021 0.0034 0.0051 0.0067 0.0112 0.0356 0.0353 0.0526 0.0828 0.0459 0.0506 0.0572 0.1314 0.1567 0.1493 0.1695 0.3097 0.2214 0.2601 0.3334 0.5018 1.0882 0.8122 0.8826 0.8652 1.1478 0.9581 0.9625 1.0701 1.0388 1.3713 1.2623 1.7915 1.6187 1.6278 1.4432 2.3799 1.6796 2.6378 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