Gaussian 09 GINC-KIMIK2160 CBGUSER 000008961 EM64L-G09RevD.01 16-Apr-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 159.5487 0 1 AuxInfo=1/0/N:3,5,4,11,10,7,6,9,8,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:20ClOCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s5s6;s2s6;s1s7;s8;s9s10;s3;s3;s4;s4;s5;s5;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30002.inp" -scrdir="/scratch/" chk=000008961.chk nprocshared=12 mem=21GB #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 000008961 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 8 9 10 10 11 9 8 20 4 5 12 13 6 14 15 7 16 17 7 8 9 10 11 11 18 19 1.7188 1.3575 0.9726 1.5362 1.5361 1.0944 1.0991 1.496 1.0949 1.0935 1.4961 1.0935 1.0949 1.3998 1.3846 1.3845 1.3965 1.3965 1.404 1.0874 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 5 5 12 3 3 3 6 6 14 3 3 3 7 7 16 4 4 7 5 5 6 2 2 6 1 1 7 8 8 11 9 9 10 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 20 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 7 8 8 6 9 9 6 10 10 7 11 11 11 18 18 10 19 19 108.8993 106.7402 112.4289 109.0344 112.445 109.0518 107.0796 101.1551 111.1775 111.2585 110.1467 112.7097 110.1276 101.158 110.8452 111.1199 113.0696 110.2067 110.17 110.8661 128.041 121.0547 110.8649 128.0397 121.058 121.334 120.3883 118.2773 121.8643 119.8525 118.2823 120.6633 120.4463 118.8892 120.6591 120.5832 118.7565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 14 14 15 15 3 3 16 16 17 17 4 4 8 8 4 4 7 7 5 5 6 6 2 2 6 6 1 1 7 7 8 8 18 18 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 6 10 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 7 8 7 8 7 8 6 9 6 9 6 9 5 9 5 9 2 10 2 10 1 11 1 11 11 18 11 18 10 19 10 19 9 19 9 19 179.9053 0.1441 29.1136 -87.815 149.0437 152.8567 35.9281 -87.2131 -88.5548 154.5167 31.3754 -29.097 -149.2609 87.8781 -152.8302 87.0059 -35.8551 88.5599 -31.604 -154.465 -18.1162 164.1424 99.5653 -78.176 -137.0071 45.2515 18.0728 -164.16 136.6429 -45.5898 -99.5693 78.1979 0.0296 -177.9177 177.9532 0.0059 -1.6396 178.1265 -179.1758 0.5902 1.5116 -178.1567 179.076 -0.5923 179.171 -0.4106 -0.5974 179.8211 -179.095 0.4945 0.5803 -179.8303 0.0136 -179.5832 179.6015 0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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 20 20 20 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= 3916 NPrTT= 19563 LenC2= 3717 LenP2D= 13144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.78D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00433 0.01142 0.01443 0.01676 0.02074 0.02102 0.02110 0.02218 0.02220 0.02225 0.02250 0.03188 0.03472 0.04958 0.05302 0.05837 0.06003 0.07050 0.07361 0.08214 0.08281 0.09396 0.10976 0.15581 0.16018 0.16231 0.17786 0.22170 0.22645 0.23466 0.24911 0.25001 0.25396 0.27845 0.28081 0.28522 0.31147 0.33087 0.33808 0.34255 0.34309 0.34362 0.34412 0.34446 0.35083 0.35159 0.40183 0.43007 0.44593 0.46141 0.47523 0.48775 0.52897 0.53396 RFO step: Lambda=-4.89605747D-06. 1 2 3 0.00222508 0.00000402 0.00000000 0.00000372 0.00000107 0.00000107 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.45725 2.66277 1.87047 2.95094 2.95120 2.08550 2.08993 2.87145 2.09630 2.08580 2.87445 2.08633 2.09615 2.67717 2.66440 2.65618 2.68028 2.66420 2.67086 2.07407 2.06720 1.93639 1.84074 1.96437 1.90639 1.96320 1.90616 1.88207 1.79660 1.94306 1.97927 1.92037 1.96605 1.85986 1.79978 1.97759 1.94192 1.96812 1.91608 1.86148 1.93434 2.24931 2.09941 1.92569 2.27370 2.08359 2.04383 2.14870 2.09065 2.09146 2.07965 2.11207 2.09581 2.10426 2.08312 2.08476 2.09843 2.09999 -3.13187 0.00792 0.44984 -1.60681 2.57915 2.59646 0.53982 -1.55741 -1.59688 2.62965 0.53242 -0.45212 -2.58511 1.60075 -2.59949 1.55071 -0.54662 1.59476 -0.53823 -2.63555 -0.28390 2.87507 1.78866 -1.33556 -2.42211 0.73686 0.28766 -2.87673 2.42700 -0.73739 -1.78330 1.33549 -0.00230 -3.12393 3.12363 0.00199 -0.01197 3.13136 -3.13475 0.00857 0.01860 -3.12856 3.13566 -0.01150 3.13360 -0.00963 -0.00983 3.13012 -3.13689 0.00671 0.01024 -3.12934 0.00052 3.14011 -3.13945 0.00013 0.00035 -0.00028 -0.00043 -0.00004 -0.00010 -0.00003 -0.00018 -0.00038 -0.00027 -0.00003 -0.00048 -0.00006 -0.00026 0.00025 -0.00041 -0.00028 -0.00029 -0.00039 0.00032 -0.00011 -0.00014 -0.00029 0.00005 0.00000 0.00004 -0.00001 0.00000 -0.00008 -0.00008 0.00005 -0.00011 0.00005 0.00002 0.00007 -0.00001 -0.00014 0.00000 0.00000 0.00005 0.00009 0.00003 -0.00006 0.00003 -0.00001 0.00023 -0.00022 0.00022 -0.00031 0.00009 -0.00010 -0.00021 0.00031 -0.00001 0.00008 -0.00007 -0.00021 0.00019 0.00002 0.00004 0.00003 0.00004 0.00001 -0.00004 0.00007 0.00003 -0.00002 0.00000 -0.00004 -0.00008 -0.00006 0.00002 -0.00001 -0.00009 -0.00001 -0.00004 0.00002 0.00009 0.00007 -0.00002 -0.00002 0.00001 0.00001 0.00015 0.00015 0.00002 0.00002 -0.00015 -0.00015 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00260 0.00095 0.00019 -0.00029 -0.00025 -0.00014 -0.00018 -0.00056 0.00009 0.00000 -0.00059 -0.00003 0.00007 0.00000 -0.00003 -0.00052 -0.00059 -0.00065 0.00024 -0.00016 -0.00018 -0.00017 0.00009 -0.00051 0.00029 -0.00048 0.00039 0.00028 0.00036 0.00012 0.00010 0.00033 -0.00020 -0.00066 0.00033 0.00023 0.00017 -0.00023 0.00015 -0.00062 0.00002 0.00008 -0.00009 0.00003 0.00087 -0.00089 -0.00049 -0.00011 0.00060 -0.00074 -0.00058 0.00132 -0.00034 0.00002 0.00032 -0.00060 0.00001 0.00059 0.00017 0.00041 -0.00145 -0.00209 -0.00140 -0.00230 -0.00294 -0.00225 -0.00208 -0.00272 -0.00203 0.00137 0.00130 0.00182 0.00224 0.00217 0.00268 0.00194 0.00187 0.00238 0.00098 0.00032 0.00146 0.00081 0.00073 0.00007 -0.00076 -0.00024 -0.00038 0.00014 -0.00120 -0.00069 -0.00015 -0.00063 0.00045 -0.00003 0.00081 0.00058 0.00009 -0.00014 -0.00064 -0.00044 -0.00006 0.00014 -0.00005 -0.00003 0.00020 0.00022 0.00012 -0.00005 -0.00007 -0.00025 -0.00009 0.00009 -0.00011 0.00007 0.00020 -0.00090 -0.00091 0.00017 -0.00012 0.00004 -0.00042 -0.00075 -0.00081 -0.00004 -0.00105 -0.00010 -0.00079 0.00073 -0.00078 -0.00020 -0.00021 -0.00043 0.00063 -0.00018 -0.00027 -0.00182 0.00097 0.00063 0.00032 0.00034 -0.00029 -0.00192 -0.00051 0.00084 -0.00190 0.00066 -0.00053 0.00143 -0.00017 -0.00206 0.00031 -0.00039 0.00083 0.00149 0.00043 -0.00049 0.00005 0.00019 0.00033 -0.00054 0.00093 -0.00114 0.00021 -0.00016 -0.00063 0.00079 0.00014 0.00053 -0.00067 -0.00066 0.00101 -0.00035 0.00187 0.00107 -0.00152 -0.00239 -0.00353 -0.00007 -0.00095 -0.00208 -0.00186 -0.00274 -0.00387 0.00151 0.00323 0.00253 -0.00012 0.00160 0.00090 0.00227 0.00398 0.00328 0.00099 0.00213 0.00199 0.00313 0.00390 0.00504 -0.00115 -0.00200 -0.00398 -0.00482 -0.00180 -0.00264 0.00014 0.00086 -0.00089 -0.00017 -0.00114 -0.00037 0.00009 0.00086 0.00061 0.00041 -0.00028 -0.00049 -0.00010 0.00059 -0.00092 -0.00023 0.00023 0.00003 0.00043 0.00023 0.00028 0.00048 -0.00040 -0.00020 0.00280 0.00005 -0.00071 -0.00012 -0.00037 -0.00010 -0.00059 -0.00130 -0.00072 -0.00004 -0.00165 -0.00013 -0.00072 0.00073 -0.00080 -0.00071 -0.00080 -0.00108 0.00088 -0.00034 -0.00045 -0.00199 0.00105 0.00012 0.00061 -0.00014 0.00010 -0.00164 -0.00016 0.00096 -0.00180 0.00099 -0.00073 0.00078 0.00016 -0.00183 0.00048 -0.00062 0.00098 0.00087 0.00045 -0.00041 -0.00005 0.00022 0.00120 -0.00143 0.00044 -0.00125 0.00080 -0.00090 -0.00121 0.00211 -0.00020 0.00055 -0.00035 -0.00125 0.00102 0.00023 0.00204 0.00149 -0.00296 -0.00448 -0.00492 -0.00237 -0.00388 -0.00433 -0.00394 -0.00546 -0.00590 0.00288 0.00453 0.00434 0.00212 0.00377 0.00358 0.00420 0.00585 0.00566 0.00197 0.00245 0.00345 0.00393 0.00463 0.00511 -0.00191 -0.00223 -0.00437 -0.00469 -0.00301 -0.00333 -0.00001 0.00023 -0.00045 -0.00020 -0.00033 0.00021 0.00018 0.00072 -0.00003 -0.00003 -0.00035 -0.00035 -0.00015 0.00056 -0.00072 -0.00001 0.00036 -0.00002 0.00036 -0.00002 0.00019 0.00057 -0.00051 -0.00013 3.46006 2.66282 1.86975 2.95082 2.95083 2.08540 2.08934 2.87015 2.09558 2.08575 2.87280 2.08620 2.09544 2.67791 2.66360 2.65546 2.67948 2.66312 2.67174 2.07373 2.06675 1.93439 1.84179 1.96449 1.90700 1.96306 1.90626 1.88043 1.79644 1.94402 1.97748 1.92136 1.96532 1.86064 1.79994 1.97576 1.94240 1.96750 1.91706 1.86235 1.93479 2.24890 2.09937 1.92591 2.27490 2.08216 2.04427 2.14746 2.09145 2.09056 2.07844 2.11418 2.09561 2.10481 2.08277 2.08350 2.09945 2.10023 -3.12983 0.00941 0.44688 -1.61129 2.57422 2.59410 0.53593 -1.56174 -1.60083 2.62419 0.52652 -0.44924 -2.58057 1.60510 -2.59737 1.55448 -0.54304 1.59896 -0.53237 -2.62989 -0.28194 2.87751 1.79211 -1.33163 -2.41748 0.74197 0.28575 -2.87896 2.42263 -0.74208 -1.78631 1.33217 -0.00231 -3.12370 3.12318 0.00179 -0.01230 3.13157 -3.13457 0.00930 0.01858 -3.12859 3.13532 -0.01185 3.13345 -0.00907 -0.01055 3.13011 -3.13653 0.00669 0.01060 -3.12937 0.00071 3.14067 -3.13996 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000477 0.000145 0.008129 0.002225 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.452365e-06 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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 8 9 10 10 11 9 8 20 4 5 12 13 6 14 15 7 16 17 7 8 9 10 11 11 18 19 1.8295 1.4091 0.9898 1.5616 1.5617 1.1036 1.1059 1.5195 1.1093 1.1038 1.5211 1.104 1.1092 1.4167 1.4099 1.4056 1.4183 1.4098 1.4134 1.0976 1.0939 -DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001 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 8 4 4 4 5 5 12 3 3 3 6 6 14 3 3 3 7 7 16 4 4 7 5 5 6 2 2 6 1 1 7 8 8 11 9 9 10 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 20 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 7 8 8 6 9 9 6 10 10 7 11 11 11 18 18 10 19 19 110.9468 105.4668 112.5502 109.2281 112.4833 109.215 107.8345 102.9377 111.3293 113.404 110.0293 112.6466 106.5621 103.1198 113.3077 111.2638 112.7649 109.7831 106.6551 110.8295 128.8759 120.2874 110.3339 130.2732 119.3808 117.1029 123.1117 119.7854 119.8318 119.155 121.0125 120.0811 120.565 119.3538 119.4478 120.2312 120.3208 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 20 20 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 14 14 15 15 3 3 16 16 17 17 4 4 8 8 4 4 7 7 5 5 6 6 2 2 6 6 1 1 7 7 8 8 18 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 6 10 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 7 8 7 8 7 8 6 9 6 9 6 9 5 9 5 9 2 10 2 10 1 11 1 11 11 18 11 18 10 19 10 19 9 19 9 -179.4432 0.454 25.774 -92.0633 147.7743 148.7665 30.9291 -89.2333 -91.4948 150.6679 30.5055 -25.9048 -148.1159 91.7163 -148.9399 88.849 -31.3188 91.3729 -30.8382 -151.0061 -16.2665 164.7292 102.4825 -76.5219 -138.7767 42.2189 16.4818 -164.8243 139.0567 -42.2494 -102.1757 76.5182 -0.1317 -178.9881 178.9707 0.1143 -0.6857 179.4136 -179.608 0.4913 1.0659 -179.2535 179.6603 -0.659 179.5421 -0.5518 -0.5634 179.3427 -179.7304 0.3845 0.5868 -179.2983 0.0299 179.9149 -179.8774 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.5487 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4.288623 4.938774 2.812336 2.425559 1.773951 0.000000 3.095100 5.665581 2.241038 3.422984 1.104038 3.286428 2.198242 4.540702 2.955023 4.948011 4.306605 2.808121 2.425257 4.066892 4.222356 0.000000 3.514834 5.330411 2.219421 3.015509 1.109237 3.024146 2.164779 4.298563 3.096199 4.838060 4.355696 2.449587 3.076875 3.168119 4.063540 1.775189 0.000000 4.974633 2.756279 5.821375 4.822021 5.432095 3.445110 3.926519 2.190785 3.429966 1.097552 2.173257 6.792117 6.118743 5.202623 5.070458 6.032936 5.915669 0.000000 2.925617 4.660571 5.819117 5.426566 4.822573 3.921071 3.439434 3.446684 2.176535 2.180668 1.093917 6.790027 6.116483 5.914795 6.020820 5.078812 5.200849 2.503667 0.000000 6.508165 0.989809 5.400495 3.989874 5.656319 3.245852 4.437379 1.990589 4.700634 2.551405 3.953642 6.217489 5.692390 4.197719 3.821594 6.477294 6.170375 2.400594 4.682230 0.000000 1.3535881 0.8137002 0.5149281 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 19563 LenC2= 3705 LenP2D= 13006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.34D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -882.766367817789 -882.822693078231 -0.056325260443 -882.975420202697 -0.152727124465 -882.973143728447 0.002276474249 -882.986450769257 -0.013307040809 -882.987999737589 -0.001548968333 -882.988023189753 -0.000023452163 -882.988030455492 -0.000007265740 -882.988030898890 -0.000000443397 -882.988116164634 -0.000085265745 -882.988116305267 -0.000000140633 -882.988116213632 0.000000091635 -882.988116375083 -0.000000161451 -882.988116377281 -0.000000002198 -882.988116377363 -0.000000000082 -882.988116377391 -0.000000000028 -882.988116377378 0.000000000012 -882.988116377 17 8.804235204053e+02 -3.427533077628e+03 9.897551001397e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760720. IVT= 76526 IEndB= 76526 NGot= 2818572288 MDV= 2775097177 LenX= 2775097177 LenY= 2775078240 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.97185007e-01 -3.65935335e-01 6.66119654e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.048461117 0.006910439 0.000477368 0.033239509 0.012542505 0.001078873 0.002931985 0.017963200 -0.002014158 -0.001381652 0.003140131 -0.005299027 0.004464090 0.003685443 -0.005531381 0.006549452 0.005173717 0.001818623 -0.005712498 0.004200963 0.001471924 -0.022010740 -0.005656200 -0.000551029 0.033012351 -0.013380835 -0.000470372 -0.013056810 -0.009266248 -0.000516197 0.001482438 -0.014660244 -0.000532727 0.000908988 0.006717063 0.002135677 0.000031299 0.000397880 -0.004632123 0.006330232 0.001835186 0.006256339 0.008231449 -0.000144117 0.000763161 -0.008315104 0.001506760 0.000678359 -0.005517405 0.003041014 0.006276362 0.002492933 -0.007378415 -0.000520970 -0.004119740 -0.003168214 -0.000404078 0.008900339 -0.013460028 -0.000484623 0.048461117 0.010959863 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -883.001322701774 -883.001488236791 -0.000165535017 -883.001466387363 0.000021849428 -883.001505948940 -0.000039561577 -883.001506438720 -0.000000489780 -883.001545645899 -0.000039207179 -883.001545824875 -0.000000178976 -883.001545718036 0.000000106839 -883.001545855603 -0.000000137566 -883.001545856959 -0.000000001357 -883.001545856997 -0.000000000038 -883.001545857031 -0.000000000034 -883.001545857009 0.000000000022 -883.001545857 13 8.795667610865e+02 -3.398509630166e+03 9.758094348527e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760720. IVT= 76526 IEndB= 76526 NGot= 2818572288 MDV= 2775097177 LenX= 2775097177 LenY= 2775078240 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= 9316 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 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 -100.696654 -18.798364 -9.972154 -9.957449 -9.920582 -9.919399 -9.917924 -9.914286 -9.902660 -9.900317 -9.898508 -9.175621 -7.001244 -6.987703 -6.987445 -0.974633 -0.810740 -0.766874 -0.738446 -0.673921 -0.658489 -0.628404 -0.562711 -0.542699 -0.522697 -0.479980 -0.451475 -0.428361 -0.418677 -0.391663 -0.378608 -0.364339 -0.357858 -0.339610 -0.326325 -0.318635 -0.312021 -0.305189 -0.302898 -0.296677 -0.263267 -0.262546 -0.218658 -0.195239 -0.041989 -0.030742 -0.010335 0.027346 0.088568 0.094736 0.099802 0.110447 0.115108 0.144343 0.148903 0.153816 0.164571 0.176305 0.182642 0.213663 0.221351 0.224667 0.231170 0.235619 0.263614 0.266758 0.278722 0.293901 0.305085 0.313015 0.332449 0.335391 0.343581 0.353495 0.358082 0.362079 0.386119 0.395512 0.401606 0.409795 0.419796 0.429320 0.450235 0.468649 0.477969 0.501868 0.513335 0.520905 0.545507 0.573266 0.586935 0.603826 0.622352 0.661089 0.706270 0.712137 0.719073 0.726609 0.768642 0.784031 0.837767 0.867838 0.911682 0.924375 0.939866 0.959553 0.970924 1.009836 1.039513 1.087262 1.095106 1.110465 1.137051 1.152748 1.176380 1.191768 1.214065 1.310059 1.386582 1.431341 1.711736 5.887944 5.919847 5.926705 8.839551 22.275357 22.548009 22.560122 22.575966 22.632528 22.663821 22.687095 22.705394 22.805053 41.511609 217.745309 137.016901 29.117002 15.955975 15.955471 15.953419 15.955207 15.955094 15.953059 15.957241 15.957360 15.958528 21.398212 20.479368 20.497506 20.497458 2.581955 1.727015 2.221355 1.682860 1.974016 1.599684 1.621592 1.695172 1.456221 1.537569 1.520170 1.422106 1.356061 1.166605 1.382997 1.539317 1.184377 1.073561 1.812796 1.718369 1.604265 1.498125 1.313394 1.882987 1.205426 2.018273 2.331530 1.223892 1.823893 1.430529 1.710768 2.626298 1.532378 1.381873 1.776278 1.260177 1.189850 1.261558 1.184966 1.673088 1.480154 1.315736 1.274598 1.292101 0.955559 1.324597 1.666046 1.296517 1.620860 1.121986 1.310786 1.214370 1.483931 1.329627 1.723420 2.146986 1.341679 1.345149 1.346233 2.016309 2.340185 1.579562 1.802940 1.981794 1.790443 2.050268 2.204548 2.532992 2.106620 1.848188 1.930303 2.071339 2.160036 2.036908 2.044473 2.135278 2.652864 3.013701 3.126613 2.953899 2.586999 2.546662 2.560450 2.696873 2.546677 2.670459 3.063223 3.006323 2.893750 3.008181 3.127950 3.023647 2.893736 2.719891 2.624024 2.658752 2.888513 3.071415 2.664745 2.989949 2.827868 3.348444 2.694601 2.969275 2.762250 5.066417 16.518995 16.571678 16.522739 34.875004 57.409858 57.413843 57.410030 57.406523 57.405867 57.386794 57.388575 57.389132 57.388155 105.845836 561.952714 8.795667610865D+02 PT448.800S 2017-04-16T21:59:40.000+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 Cl O C C C C C C C C C H H H H H H H H H -0.002734 -0.402602 -0.455890 -0.533920 -0.551972 0.180568 0.509325 0.152353 -0.483840 -0.447754 -0.209152 0.225282 0.226798 0.237487 0.244122 0.244415 0.244466 0.218705 0.246362 0.357980 0.00000 -9.91940 -9.91792 -9.91429 -9.90266 -9.90032 -9.89851 -9.17562 -7.00124 -6.98770 -6.98745 -0.97463 -0.81074 -0.76687 -0.73845 -0.67392 -0.65849 -0.62840 -0.56271 -0.54270 -0.52270 -0.47998 -0.45148 -0.42836 -0.41868 -0.39166 -0.37861 -0.36434 -0.35786 -0.33961 -0.32633 -0.31863 -0.31202 -0.30519 -0.30290 -0.29668 -0.26327 -0.26255 -0.21866 -0.19524 -0.04199 -0.03074 -0.01033 0.02735 0.08857 0.09474 0.09980 0.11045 0.11511 0.14434 0.14890 0.15382 0.16457 0.17631 0.18264 0.21366 0.22135 0.22467 0.23117 0.23562 0.26361 0.26676 0.27872 0.29390 0.30508 0.31302 0.33245 0.33539 0.34358 0.35350 0.35808 0.36208 0.38612 0.39551 0.40161 0.40979 0.41980 0.42932 0.45023 0.46865 0.47797 0.50187 0.51333 0.52090 0.54551 0.57327 0.58694 0.60383 0.62235 0.66109 0.70627 0.71214 0.71907 0.72661 0.76864 0.78403 0.83777 0.86784 0.91168 0.92437 0.93987 0.95955 0.97092 1.00984 1.03951 1.08726 1.09511 1.11047 1.13705 1.15275 1.17638 1.19177 1.21407 1.31006 1.38658 1.43134 1.71174 5.88794 5.91985 5.92670 8.83955 22.27536 22.54801 22.56012 22.57597 22.63253 22.66382 22.68710 22.70539 22.80505 41.51161 217.74531 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 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 -100.69665 -18.79836 -9.97215 -9.95745 -9.92058 -9.91940 -9.91792 -9.91429 -9.90266 -9.90032 -9.89851 -9.17562 -7.00124 -6.98770 -6.98745 -0.97463 -0.81074 -0.76687 -0.73845 -0.67392 -0.65849 -0.62840 -0.56271 -0.54270 -0.52270 -0.47998 -0.45148 -0.42836 -0.41868 -0.39166 -0.37861 -0.36434 -0.35786 -0.33961 -0.32633 -0.31863 -0.31202 -0.30519 -0.30290 -0.29668 -0.26327 -0.26255 -0.21866 -0.19524 -0.04199 -0.03074 -0.01033 0.02735 0.08857 0.09474 0.09980 0.11045 0.11511 0.14434 0.14890 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0.32778 -0.07352 0.67133 0.26978 0.60919 0.11778 -0.26980 -1.54960 -0.08465 -0.33301 -0.48111 -0.53807 -0.68321 -0.06408 0.04534 0.29468 -0.24910 -0.21476 -0.79878 0.09711 0.02018 -0.03700 -0.33871 0.02975 0.03815 0.04948 0.33717 0.00192 0.00232 0.00786 -0.03106 -0.00626 -0.01588 0.05518 -0.00570 0.02288 0.03963 -0.02542 -0.06040 0.02770 -0.00709 -0.00641 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74383 1.22403 0.97459 1.01021 1.08673 0.92633 1.78226 1.80286 1.80249 0.22899 0.22730 0.22791 0.66145 0.92450 0.91376 0.58482 0.96294 0.98327 1.13231 0.85944 0.94858 0.89743 1.03540 1.10027 1.31751 0.30453 0.30167 0.53022 1.17432 0.81427 0.72483 0.63055 0.82798 0.89842 0.92054 0.05672 0.17033 0.22595 1.17427 0.81422 0.72404 0.64924 0.90904 0.83678 0.92671 0.15267 0.10165 0.23152 1.17427 0.81421 0.72399 0.64725 0.90229 0.84308 0.92697 0.16010 0.10732 0.23700 1.17435 0.81385 0.75338 0.41082 0.90411 0.90502 0.79149 -0.10323 -0.06266 0.22637 1.17440 0.81382 0.75644 0.38062 0.90732 0.90898 0.77153 -0.26056 -0.11998 0.19945 1.17442 0.81389 0.76948 0.35451 0.75435 0.96325 0.82099 0.01892 0.01586 0.20291 1.17443 0.81388 0.73361 0.76934 0.73976 0.94987 0.86025 -0.03978 0.12250 0.26317 1.17432 0.81417 0.74434 0.53515 0.90573 0.91438 0.81424 0.09062 0.12024 0.28237 1.17438 0.81411 0.75338 0.50831 0.91756 0.92044 0.77702 0.05254 0.06672 0.23322 0.51499 0.26532 0.51444 0.25966 0.50981 0.25872 0.51153 0.24449 0.51122 0.24489 0.50946 0.25331 0.51246 0.26592 0.51175 0.23810 0.48442 0.15897 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O C C C C C C C C C H H H H H H H H H -0.068271 -0.427355 -0.443930 -0.520132 -0.536484 0.186478 0.467996 0.111421 -0.387030 -0.395546 -0.217680 0.219691 0.225894 0.231468 0.243973 0.243897 0.237223 0.221622 0.250156 0.356608 0.00000 7.80033183e-01 -3.44531186e-01 -1.55841859e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9826 -0.8757 -0.0040 2.1674 -75.6833 -58.0279 -73.4035 -5.4636 -0.1544 0.6451 -6.6451 11.0104 -4.3653 -5.4636 -0.1544 0.6451 84.3592 -24.7849 0.7434 38.3081 -14.8453 -1.6617 22.8246 6.7621 -0.0751 0.4703 -1555.2584 -995.1536 -100.9421 -93.0598 -2.1009 -69.8654 10.6083 0.4049 2.0868 -367.8383 -276.3643 -203.4681 1.4175 1.0092 -10.5031 0 -883.0015459 4.997E-9 3.276E-4 -4.9404582,8.1859294,-3.2454712,-4.0620325,-0.1148294,0.479595 C01 [X(C9H9Cl1O1)] 0.7800332 -0.3445312 -0.0015584 @ -0.000350244 0.000010883 0.000003453 -0.000019641 -0.000434336 0.000020697 -0.000061520 -0.000350499 -0.000189019 0.000161541 -0.000281675 0.000617581 -0.000082299 -0.000327730 0.000527841 0.000432948 -0.000141219 -0.000200328 -0.000822523 0.000541470 -0.000122018 -0.000119618 0.000366826 0.000108157 0.001239380 -0.000219725 0.000044197 0.000763483 0.000100341 -0.000022262 -0.000934366 0.000108294 -0.000010521 -0.000014236 0.000032699 -0.000130243 -0.000014474 0.000148104 0.000206705 -0.000090301 -0.000049328 -0.000243953 -0.000189204 0.000047976 -0.000188477 0.000218079 -0.000004102 -0.000176622 0.000105064 -0.000049647 -0.000239364 -0.000107261 0.000075285 0.000014298 0.000151269 0.000056625 0.000006975 -0.000266076 0.000369760 -0.000027098 159.5487 AuxInfo=1/0/N:3,5,4,11,10,7,6,9,8,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:20ClOCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s5s6;s2s6;s1s7;s8;s9s10;s3;s3;s4;s4;s5;s5;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000008961 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H9ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 159.5487 0 1 AuxInfo=1/0/N:3,5,4,11,10,7,6,9,8,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:20ClOCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s5s6;s2s6;s1s7;s8;s9s10;s3;s3;s4;s4;s5;s5;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11189.inp" -scrdir="/scratch/" chk=000008961-Freq.chk nprocshared=12 mem=21GB #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 000008961 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.001267 0.000334 0.023764 0.007860 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.072036e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 660.1318709438 136 312 136 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.5487 AuxInfo=1/0/N:3,5,4,11,10,7,6,9,8,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:20ClOCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s5s6;s2s6;s1s7;s8;s9s10;s3;s3;s4;s4;s5;s5;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.054501 0.000000 4.791757 4.443854 0.000000 5.206379 3.006478 1.561572 0.000000 3.326520 4.805295 1.561709 2.485590 0.000000 4.126208 2.404928 2.410375 1.519505 2.412134 0.000000 2.807344 3.713722 2.414762 2.418030 1.521093 1.416698 0.000000 4.646865 1.409077 3.785372 2.643129 3.747703 1.409939 2.451479 0.000000 1.829501 4.225127 3.789927 3.741658 2.655858 2.436516 1.405586 2.817390 0.000000 4.120201 2.486103 4.786970 3.903933 4.335589 2.446716 2.829028 1.418344 2.438130 0.000000 2.801400 3.763675 4.791569 4.334211 3.913573 2.827174 2.450571 2.453332 1.409837 1.413360 0.000000 5.555271 5.236627 1.103600 2.231193 2.230482 3.349455 3.353604 4.709018 4.715394 5.765208 5.770147 0.000000 5.098675 4.771285 1.105945 2.190693 2.190643 2.915311 2.918310 4.164702 4.168845 5.121878 5.126250 1.785683 0.000000 5.729751 3.245406 2.220188 1.109315 3.019432 2.166592 3.035036 3.083914 4.297770 4.348862 4.840782 2.450227 3.076559 0.000000 6.065782 2.862686 2.241884 1.103755 3.422051 2.195163 3.288451 2.931217 4.527446 4.288623 4.938774 2.812336 2.425559 1.773951 0.000000 3.095100 5.665582 2.241038 3.422984 1.104039 3.286428 2.198243 4.540703 2.955023 4.948011 4.306606 2.808121 2.425256 4.066892 4.222357 0.000000 3.514834 5.330412 2.219420 3.015509 1.109237 3.024146 2.164780 4.298564 3.096199 4.838060 4.355697 2.449587 3.076875 3.168119 4.063540 1.775189 0.000000 4.974634 2.756279 5.821375 4.822021 5.432096 3.445111 3.926519 2.190786 3.429966 1.097553 2.173257 6.792117 6.118743 5.202624 5.070457 6.032937 5.915669 0.000000 2.925618 4.660571 5.819117 5.426566 4.822574 3.921071 3.439433 3.446684 2.176536 2.180668 1.093917 6.790027 6.116483 5.914795 6.020819 5.078813 5.200850 2.503667 0.000000 6.508165 0.989808 5.400494 3.989874 5.656319 3.245852 4.437378 1.990588 4.700634 2.551405 3.953642 6.217489 5.692389 4.197719 3.821593 6.477295 6.170375 2.400594 4.682229 0.000000 C9H9ClO 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 0 159.5487 AuxInfo=1/0/N:3,5,4,11,10,7,6,9,8,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:20ClOCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3;s4;s5s6;s2s6;s1s7;s8;s9s10;s3;s3;s4;s4;s5;s5;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; 1.3535880 0.8137002 0.5149280 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= 3916 NPrTT= 19563 LenC2= 3705 LenP2D= 13006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.34D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -882.804031993178 -882.848159423630 -0.044127430452 -882.989496368420 -0.141336944789 -882.986080382473 0.003415985947 -882.999463594998 -0.013383212525 -883.001546098457 -0.002082503459 -883.001579499639 -0.000033401182 -883.001588896589 -0.000009396950 -883.001589591400 -0.000000694811 -883.001547026404 0.000042564996 -883.001547086736 -0.000000060332 -883.001547047297 0.000000039439 -883.001547188188 -0.000000140891 -883.001547191475 -0.000000003288 -883.001547191626 -0.000000000151 -883.001547191653 -0.000000000026 -883.001547191642 0.000000000010 -883.001547192 17 8.795665394979e+02 -3.398509068745e+03 9.758091111116e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760944. IVT= 76750 IEndB= 76750 NGot= 2818572288 MDV= 2775096953 LenX= 2775096953 LenY= 2775078016 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2818571948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.43D-15 1.59D-09 XBig12= 2.67D+02 1.03D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.43D-15 1.59D-09 XBig12= 6.27D+01 1.37D+00. 60 vectors produced by pass 2 Test12= 6.43D-15 1.59D-09 XBig12= 3.88D-01 7.96D-02. 60 vectors produced by pass 3 Test12= 6.43D-15 1.59D-09 XBig12= 1.86D-04 2.13D-03. 39 vectors produced by pass 4 Test12= 6.43D-15 1.59D-09 XBig12= 4.08D-08 2.54D-05. 5 vectors produced by pass 5 Test12= 6.43D-15 1.59D-09 XBig12= 7.64D-12 6.04D-07. 2 vectors produced by pass 6 Test12= 6.43D-15 1.59D-09 XBig12= 2.04D-15 5.53D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 286 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.472 -3.837 122.820 0.453 2.104 55.091 268.120 -11.935 217.483 1.600 6.530 86.896 (Enter /mnt/data/applications/G09/g09/l716.exe) PT521.299S 2017-04-16T22:00:42.000+02:00 -100.69666 -18.79837 -9.97216 -9.95745 -9.92059 -9.91941 -9.91793 -9.91429 -9.90267 -9.90032 -9.89851 -9.17563 -7.00125 -6.98771 -6.98745 -0.97464 -0.81074 -0.76688 -0.73845 -0.67392 -0.65849 -0.62841 -0.56271 -0.54270 -0.52270 -0.47998 -0.45148 -0.42836 -0.41868 -0.39167 -0.37861 -0.36434 -0.35786 -0.33961 -0.32633 -0.31864 -0.31202 -0.30519 -0.30290 -0.29668 -0.26327 -0.26255 -0.21866 -0.19524 -0.04199 -0.03074 -0.01034 0.02734 0.08856 0.09473 0.09980 0.11045 0.11511 0.14433 0.14890 0.15381 0.16456 0.17631 0.18264 0.21365 0.22135 0.22468 0.23116 0.23561 0.26362 0.26670 0.27873 0.29387 0.30506 0.31302 0.33244 0.33541 0.34358 0.35350 0.35806 0.36208 0.38612 0.39543 0.40160 0.40962 0.41976 0.42932 0.45022 0.46863 0.47799 0.50188 0.51332 0.52091 0.54550 0.57325 0.58691 0.60382 0.62235 0.66107 0.70625 0.71214 0.71912 0.72662 0.76864 0.78401 0.83775 0.86781 0.91168 0.92438 0.93987 0.95954 0.97092 1.00983 1.03951 1.08724 1.09511 1.11048 1.13706 1.15275 1.17638 1.19177 1.21409 1.31006 1.38658 1.43133 1.71174 5.88794 5.91981 5.92670 8.83953 22.27535 22.54800 22.56012 22.57596 22.63252 22.66382 22.68709 22.70539 22.80505 41.51160 217.74530 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 Cl O C C C C C C C C C H H H H H H H H H -0.068282 -0.427352 -0.443839 -0.520198 -0.536575 0.186442 0.467918 0.111564 -0.386947 -0.395661 -0.217690 0.219678 0.225888 0.231482 0.243983 0.243922 0.237265 0.221632 0.250164 0.356608 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O C C C C C C C C C -0.068282 -0.070744 0.001726 -0.044733 -0.055388 0.186442 0.467918 0.111564 -0.386947 -0.174029 0.032473 0.00000 7.48549785e-01 -4.08532055e-01 -2.71924760e-03 1.36471603e+02 -3.83688688e+00 1.22820431e+02 4.52753342e-01 2.10399861e+00 5.50911964e+01 -0.0006 0.0026 0.0027 2.3998 3.8477 14.3616 111.7408 138.7230 150.6052 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 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 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