Gaussian 09 GINC-KIMIK2019 CBGUSER 000254507 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 187.55879999999996 0 1 AuxInfo=1/0/N:11,12,9,10,5,6,8,13,4,7,1,2,3/CRV:2.3,3.3,4.3,7.3,8.3,10.3/rA:24ClOOCCCC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;s2;s2s4;s3s4;s3;s7;s7;s8;s8;s9;s1s10s12;s4;s5;s5;s6;s6;s9;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6726.inp" -scrdir="/scratch/" chk=000254507.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 4 5 6 7 5 6 14 15 16 17 18 8 9 10 11 12 19 13 20 21 22 23 13 24 1.7262 1.4613 1.4644 1.4584 1.3808 1.5018 1.5133 1.0989 1.0873 1.0883 1.1071 1.1036 1.4249 1.3961 1.3931 1.4899 1.4022 1.0857 1.4028 1.091 1.0976 1.101 1.102 1.3905 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 2 2 5 5 6 2 2 4 4 15 3 3 3 4 4 17 3 3 8 7 7 10 7 7 12 8 8 13 8 8 8 21 21 22 9 9 13 1 1 10 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 7 6 14 6 14 14 15 16 15 16 16 4 17 18 17 18 18 8 9 9 10 11 11 12 19 19 13 20 20 21 22 23 22 23 23 13 24 24 10 12 12 117.7117 114.6067 114.1831 120.6876 120.7861 114.5454 114.2663 114.3519 121.2563 120.662 114.3356 102.5239 109.5092 108.7636 111.4528 113.2456 110.9532 112.8552 125.0715 122.0732 117.9505 120.4993 121.5468 119.0664 121.7734 119.1597 119.6375 120.3629 119.9996 112.43 110.7611 111.6145 107.6059 107.4307 106.726 119.0173 120.1407 120.842 118.5952 119.1497 122.2551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 6 6 14 14 2 2 2 5 5 5 14 14 14 3 3 9 9 3 3 8 8 7 7 11 11 7 7 7 10 10 10 7 7 19 19 8 8 20 20 9 9 24 24 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 6 6 6 7 7 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 17 18 8 9 15 16 15 16 3 17 18 3 17 18 3 17 18 10 11 10 11 12 19 12 19 13 20 13 20 21 22 23 21 22 23 13 24 13 24 1 12 1 12 1 10 1 10 -177.9116 -59.476 61.9263 -178.4901 1.4087 -0.806 156.1553 -157.1368 -0.1754 140.1644 23.1089 -102.8329 -152.3426 90.6019 -35.34 5.3765 -111.679 122.3792 179.9082 -0.7511 0.006 179.3467 -179.9133 0.3476 -0.0234 -179.7624 -0.0282 179.9226 -179.3617 0.5891 147.9172 -91.6567 27.1112 -32.7662 87.6599 -153.5722 0.0627 -179.9101 179.8087 -0.1641 -179.9349 0.0708 0.1142 -179.8801 179.9178 -0.0879 -0.1096 179.8847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 4910 LenP2D= 16545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.42D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00146 0.00404 0.01454 0.01554 0.01929 0.02091 0.02096 0.02113 0.02127 0.02146 0.02169 0.02224 0.02339 0.03334 0.04624 0.05555 0.06022 0.07147 0.07379 0.10994 0.12972 0.13974 0.14183 0.15554 0.15989 0.15999 0.16014 0.16041 0.16051 0.16126 0.16202 0.18274 0.21106 0.22490 0.23219 0.24079 0.24522 0.25068 0.26509 0.28087 0.29304 0.30713 0.32638 0.32909 0.33056 0.33072 0.33320 0.33542 0.33709 0.33955 0.34178 0.34770 0.34867 0.35002 0.35160 0.35342 0.35888 0.37711 0.41868 0.42130 0.43396 0.45700 0.46512 0.48510 0.50974 RFO step: Lambda=-1.45166070D-07. 1 2 3 0.00145818 0.00000261 0.00000000 0.00000252 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 3.45369 2.85361 2.86192 2.78219 2.66161 2.82631 2.85837 2.07308 2.07310 2.07111 2.09575 2.09463 2.69710 2.67284 2.66858 2.86087 2.67357 2.06644 2.66496 2.06789 2.08391 2.08906 2.08894 2.65147 2.06642 2.04944 1.98459 1.99504 2.11242 2.07294 2.01997 2.00178 2.00276 2.07980 2.08374 2.02652 1.85930 1.91958 1.93297 1.92808 1.92383 1.90010 2.00354 2.16325 2.11639 2.06025 2.09887 2.12406 2.09344 2.11773 2.07201 2.09926 2.08785 2.09608 1.93948 1.93767 1.93767 1.89560 1.89581 1.85493 2.07162 2.10303 2.10853 2.07506 2.08271 2.12541 -3.11175 -1.02184 1.07922 3.11742 -0.02581 0.03379 2.70803 -2.67660 -0.00236 -2.86099 1.33780 -0.76286 -1.66194 2.53685 0.43618 1.06080 -1.02359 -3.12426 3.13860 -0.00176 -0.00141 3.14142 -3.13909 -0.00031 0.00076 3.13954 0.00143 -3.14127 -3.14142 -0.00093 3.13741 -1.03401 1.02538 -0.00290 2.10886 -2.11493 -0.00012 3.14157 -3.13897 0.00272 -3.14158 -0.00084 0.00112 -3.14131 3.14090 0.00016 -0.00079 -3.14154 -0.00005 0.00002 -0.00003 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00006 0.00009 0.00006 -0.00005 0.00001 -0.00006 0.00000 0.00000 -0.00002 -0.00001 0.00006 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00009 -0.00008 -0.00001 0.00000 0.00009 -0.00009 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00003 -0.00005 0.00000 0.00006 0.00004 0.00008 -0.00003 0.00002 0.00001 -0.00003 0.00004 -0.00023 0.00015 0.00013 0.00023 -0.00013 0.00001 -0.00009 0.00002 0.00002 0.00001 -0.00011 0.00012 0.00002 0.00001 0.00017 -0.00003 -0.00032 -0.00004 0.00022 0.00000 0.00007 -0.00003 0.00020 -0.00017 -0.00011 0.00000 0.00003 0.00033 -0.00019 -0.00006 0.00010 0.00000 -0.00011 0.00006 0.00027 -0.00033 0.00007 0.00005 -0.00012 0.00007 -0.00014 0.00008 -0.00016 -0.00001 -0.00017 -0.00015 0.00021 0.00031 0.00005 -0.00012 0.00007 0.00009 0.00005 -0.00014 -0.00063 -0.00030 -0.00036 0.00015 -0.00003 -0.00033 -0.00035 -0.00001 -0.00003 -0.00068 -0.00079 -0.00081 -0.00071 -0.00083 -0.00084 -0.00107 -0.00119 -0.00121 -0.00019 -0.00019 -0.00001 -0.00001 0.00009 0.00013 -0.00010 -0.00006 0.00016 0.00004 0.00016 0.00005 -0.00216 -0.00247 -0.00221 -0.00217 -0.00248 -0.00222 0.00007 0.00003 0.00003 -0.00001 -0.00008 -0.00020 0.00003 -0.00009 -0.00003 0.00008 0.00000 0.00012 -0.00008 0.00005 -0.00010 0.00003 0.00001 0.00004 -0.00005 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00005 0.00004 0.00012 0.00003 -0.00004 0.00002 -0.00008 -0.00002 -0.00002 -0.00003 0.00000 0.00007 -0.00001 -0.00004 -0.00008 -0.00014 0.00000 0.00009 0.00005 -0.00011 0.00006 0.00001 0.00002 -0.00001 -0.00001 -0.00005 0.00008 -0.00011 0.00005 0.00004 0.00025 -0.00027 0.00002 -0.00003 0.00015 -0.00012 0.00000 -0.00015 0.00016 0.00001 -0.00008 0.00007 -0.00007 0.00000 0.00014 -0.00012 -0.00004 0.00009 0.00001 0.00011 -0.00012 0.00011 -0.00010 -0.00001 0.00032 0.00015 0.00022 0.00049 0.00035 0.00001 0.00006 -0.00036 -0.00031 0.00053 0.00066 0.00064 0.00042 0.00055 0.00053 0.00079 0.00092 0.00090 -0.00005 -0.00011 0.00008 0.00002 0.00019 0.00014 0.00005 0.00000 -0.00021 0.00002 -0.00014 0.00008 -0.00132 -0.00152 -0.00131 -0.00138 -0.00158 -0.00138 -0.00005 -0.00004 0.00000 0.00001 0.00013 0.00021 -0.00009 -0.00001 0.00000 -0.00008 -0.00001 -0.00009 -0.00024 0.00007 -0.00015 0.00003 0.00007 0.00007 0.00003 -0.00003 0.00004 0.00000 -0.00004 0.00003 -0.00029 0.00018 0.00025 0.00026 -0.00017 0.00002 -0.00017 0.00000 0.00000 -0.00002 -0.00011 0.00019 0.00001 -0.00003 0.00009 -0.00017 -0.00031 0.00005 0.00026 -0.00011 0.00013 -0.00002 0.00022 -0.00018 -0.00012 -0.00005 0.00010 0.00022 -0.00014 -0.00001 0.00036 -0.00027 -0.00009 0.00004 0.00042 -0.00045 0.00006 -0.00010 0.00004 0.00008 -0.00023 0.00015 -0.00023 -0.00001 -0.00004 -0.00027 0.00018 0.00040 0.00006 -0.00001 -0.00005 0.00020 -0.00005 -0.00015 -0.00031 -0.00015 -0.00013 0.00064 0.00032 -0.00031 -0.00029 -0.00037 -0.00034 -0.00015 -0.00014 -0.00017 -0.00029 -0.00028 -0.00031 -0.00028 -0.00027 -0.00030 -0.00024 -0.00031 0.00007 0.00001 0.00028 0.00028 -0.00006 -0.00006 -0.00005 0.00006 0.00002 0.00013 -0.00348 -0.00399 -0.00352 -0.00355 -0.00406 -0.00359 0.00002 -0.00001 0.00003 0.00000 0.00005 0.00001 -0.00006 -0.00010 -0.00004 0.00000 -0.00001 0.00003 3.45346 2.85368 2.86177 2.78222 2.66169 2.82638 2.85839 2.07304 2.07315 2.07111 2.09571 2.09466 2.69681 2.67303 2.66883 2.86113 2.67340 2.06646 2.66479 2.06789 2.08392 2.08904 2.08883 2.65166 2.06642 2.04941 1.98468 1.99488 2.11210 2.07298 2.02023 2.00167 2.00289 2.07978 2.08397 2.02634 1.85918 1.91954 1.93307 1.92829 1.92369 1.90009 2.00390 2.16298 2.11631 2.06028 2.09929 2.12361 2.09350 2.11763 2.07205 2.09934 2.08762 2.09622 1.93925 1.93766 1.93763 1.89533 1.89599 1.85533 2.07168 2.10302 2.10849 2.07527 2.08266 2.12526 -3.11206 -1.02199 1.07908 3.11806 -0.02549 0.03347 2.70774 -2.67697 -0.00271 -2.86114 1.33766 -0.76304 -1.66223 2.53657 0.43587 1.06052 -1.02386 -3.12456 3.13836 -0.00207 -0.00134 3.14142 -3.13881 -0.00003 0.00070 3.13948 0.00138 -3.14121 -3.14140 -0.00080 3.13393 -1.03800 1.02186 -0.00645 2.10480 -2.11853 -0.00010 3.14157 -3.13894 0.00272 -3.14153 -0.00082 0.00106 -3.14141 3.14086 0.00016 -0.00080 -3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000026 0.008390 0.001458 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.815989e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 4 5 6 7 5 6 14 15 16 17 18 8 9 10 11 12 19 13 20 21 22 23 13 24 1.8276 1.5101 1.5145 1.4723 1.4085 1.4956 1.5126 1.097 1.097 1.096 1.109 1.1084 1.4272 1.4144 1.4121 1.5139 1.4148 1.0935 1.4102 1.0943 1.1028 1.1055 1.1054 1.4031 1.0935 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 2 2 5 5 6 2 2 4 4 15 3 3 3 4 4 17 3 3 8 7 7 10 7 7 12 8 8 13 8 8 8 21 21 22 9 9 13 1 1 10 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 7 6 14 6 14 14 15 16 15 16 16 4 17 18 17 18 18 8 9 9 10 11 11 12 19 19 13 20 20 21 22 23 22 23 23 13 24 24 10 12 12 117.4245 113.7089 114.3076 121.0326 118.7706 115.7357 114.6934 114.7495 119.1639 119.3897 116.1109 106.5303 109.9841 110.7508 110.4706 110.2272 108.8679 114.7942 123.9453 121.2604 118.0435 120.2566 121.6999 119.9451 121.3372 118.7175 120.2789 119.6248 120.0963 111.1243 111.02 111.02 108.61 108.6221 106.2799 118.6951 120.4949 120.81 118.8925 119.3305 121.777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 7 7 7 6 6 6 6 14 14 2 2 2 5 5 5 14 14 14 3 3 9 9 3 3 8 8 7 7 11 11 7 7 7 10 10 10 7 7 19 19 8 8 20 20 9 9 24 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 6 6 6 7 7 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 17 18 8 9 15 16 15 16 3 17 18 3 17 18 3 17 18 10 11 10 11 12 19 12 19 13 20 13 20 21 22 23 21 22 23 13 24 13 24 1 12 1 12 1 10 1 -178.29 -58.5472 61.8346 178.6151 -1.4786 1.9359 155.1586 -153.3581 -0.1354 -163.9226 76.6504 -43.7089 -95.2221 145.3508 24.9915 60.7796 -58.6474 -179.0067 179.8284 -0.1009 -0.0807 179.99 -179.8568 -0.0179 0.0437 179.8825 0.0819 -179.9818 -179.9899 -0.0535 179.7606 -59.2443 58.75 -0.1661 120.829 -121.1767 -0.0067 179.999 -179.8497 0.1559 -179.9995 -0.0479 0.0644 -179.984 179.9603 0.0089 -0.0454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 187.55879999999996 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 0.74381 1.22406 0.97421 1.01011 1.08497 0.92519 1.78365 1.80303 1.80249 0.22827 0.22706 0.22762 0.68715 0.92985 0.91724 0.53862 0.95042 0.96808 1.13266 0.85901 0.97352 0.95063 1.08547 1.22737 1.03030 0.31232 0.41995 0.29418 1.13229 0.85936 0.94222 0.90180 0.98913 1.16573 1.29531 0.18205 0.35645 0.45798 1.17439 0.81400 0.76652 0.53505 0.83381 0.89336 0.85073 -0.00735 0.12695 0.09696 1.17434 0.81425 0.76591 0.59374 0.92125 0.92455 0.77528 0.13815 0.18146 0.08084 1.17439 0.81409 0.75268 0.62212 0.79947 0.84361 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-640.2717 -203.6787 85.2864 267.0707 13.4857 72.6901 61.8360 84.4877 -862.2771 -836.1303 -144.7018 -25.7754 21.7388 3.9813 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.55879999999996 AuxInfo=1/0/N:11,12,9,10,5,6,8,13,4,7,1,2,3/CRV:2.3,3.3,4.3,7.3,8.3,10.3/rA:24ClOOCCCC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;s2;s2s4;s3s4;s3;s7;s7;s8;s8;s9;s1s10s12;s4;s5;s5;s6;s6;s9;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.397420 0.000000 6.027491 3.754836 0.000000 8.294210 1.510064 2.392221 0.000000 9.169536 1.514461 3.356681 1.495617 0.000000 6.896999 2.530815 1.472274 1.512582 2.618637 0.000000 4.622090 4.958867 1.408465 3.714713 4.651129 2.462016 0.000000 4.120942 6.137115 2.388892 4.770126 5.613697 3.739214 1.427241 0.000000 4.110974 5.328376 2.491817 4.364379 5.310692 2.879644 1.414407 2.476427 0.000000 2.796345 7.375196 3.683424 6.072674 6.922152 4.895301 2.434400 1.412150 2.825375 0.000000 5.346259 6.320300 2.780866 4.853858 5.556108 4.251367 2.550761 1.513907 3.857973 2.555943 0.000000 2.796624 6.732542 3.766195 5.773183 6.690920 4.294130 2.449482 2.861272 1.414794 2.457941 4.375061 0.000000 1.827615 7.613875 4.200581 6.475058 7.366785 5.101577 2.794523 2.447686 2.424170 1.410237 3.846878 1.403097 0.000000 8.622629 2.201718 2.721126 1.097024 2.240470 2.220902 4.059152 4.936636 4.861227 6.277358 4.810127 6.229218 6.808458 0.000000 8.889250 2.210260 3.481227 2.244877 1.097040 2.830509 4.591094 5.549102 5.144459 6.768064 5.606511 6.453551 7.140526 3.167586 0.000000 10.022799 2.210101 4.110076 2.246527 1.095982 3.571051 5.465342 6.272788 6.266928 7.633541 5.970616 7.638117 8.212231 2.561479 1.860912 0.000000 6.827741 2.935289 2.124517 2.165911 3.471222 1.109025 2.745807 4.068849 2.821439 5.076032 4.751955 4.165900 5.101225 2.576189 3.800835 4.385627 0.000000 6.877482 2.679438 2.133680 2.162373 2.723960 1.108429 2.780778 4.110188 2.856844 5.123481 4.786277 4.207838 5.149089 3.121020 2.528068 3.797721 1.803778 0.000000 4.960896 4.769491 2.779507 4.069457 5.000435 2.567768 2.192049 3.472553 1.093511 3.918800 4.741521 2.164287 3.409940 4.686400 4.836163 6.032152 2.328932 2.346740 0.000000 2.916150 8.299785 4.559014 6.942409 7.745275 5.865310 3.431310 2.172404 3.919572 1.094279 2.769145 3.443260 2.175752 7.067251 7.597371 8.372634 6.083863 6.132630 5.012933 0.000000 5.272549 7.414361 3.872241 5.945619 6.604258 5.344246 3.468960 2.170559 4.646107 2.658999 1.102760 4.891379 4.065517 5.858542 6.622695 6.961818 5.807869 5.845127 5.618275 2.411033 0.000000 6.028721 6.033438 2.751516 4.524872 5.379902 4.125601 2.863269 2.171321 4.203677 3.288589 1.105485 4.877191 4.490115 4.245352 5.646226 5.703682 4.511613 4.879790 4.971341 3.542256 1.793392 0.000000 6.031177 5.941319 2.743424 4.541474 4.963650 4.131293 2.859952 2.171272 4.201454 3.290501 1.105420 4.876902 4.491551 4.608161 4.917016 5.300908 4.857836 4.547245 4.967334 3.545922 1.793477 1.768952 0.000000 2.932329 7.258188 4.667741 6.463277 7.365350 4.952605 3.443697 3.954752 2.183473 3.448577 5.468561 1.093502 2.176266 6.980010 7.085678 8.367855 4.695284 4.733294 2.495184 4.344216 5.964609 5.950528 5.950318 0.000000 1.9165025 0.2629781 0.2359274 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= 155 155 155 155 155 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 4908 LenP2D= 16496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.01D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 154 154 155 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -997.113825681603 -997.171982032576 -0.058156350973 -997.297749877740 -0.125767845164 -997.297878073046 -0.000128195306 -997.312379004965 -0.014500931919 -997.312723597230 -0.000344592265 -997.312731168720 -0.000007571490 -997.312734045691 -0.000002876970 -997.312827543023 -0.000093497332 -997.312827515885 0.000000027138 -997.312827546950 -0.000000031065 -997.312827724576 -0.000000177626 -997.312827727743 -0.000000003167 -997.312827727924 -0.000000000181 -997.312827727915 0.000000000008 -997.312827727947 -0.000000000032 -997.312827728 16 9.941524785127e+02 -4.003570881314e+03 1.183649387729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.76022299e-01 -2.23012029e-01 -7.03105687e-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 17 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.047127315 0.006657937 -0.003383937 -0.012323950 0.019757811 0.030229535 -0.008026694 -0.000996921 0.001144533 0.002546058 -0.001615511 -0.009272990 -0.006070069 -0.008199414 -0.008998353 0.003016330 -0.008580137 0.003088439 0.006127714 -0.013957847 0.003933245 -0.001414498 0.005631195 -0.003215278 -0.001897995 0.005627010 -0.001713979 0.003721842 -0.000296887 -0.000409875 -0.008887855 -0.011629544 0.001813139 -0.001620026 0.007497947 -0.002373661 -0.022489204 -0.005263573 0.002746267 0.000417881 0.000323155 -0.003720449 0.003915336 0.003580961 -0.006858765 -0.002962235 -0.006160012 -0.001660477 -0.003164780 0.001896206 -0.001295939 -0.001332760 0.003854002 -0.002394224 -0.003525431 0.003799319 -0.001332403 0.001427324 -0.001965472 0.000350419 0.004689073 -0.001874319 -0.000439650 -0.000964795 -0.000816254 0.004125963 -0.000047832 0.000766428 0.000375689 0.001739253 0.001963921 -0.000737250 0.047127315 0.008821337 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -997.327358207465 -997.327560874991 -0.000202667526 -997.327559034684 0.000001840306 -997.327561503737 -0.000002469053 -997.327602949777 -0.000041446039 -997.327603065267 -0.000000115491 -997.327602983403 0.000000081865 -997.327603121791 -0.000000138388 -997.327603127251 -0.000000005460 -997.327603127355 -0.000000000104 -997.327603127405 -0.000000000050 -997.327603127414 -0.000000000009 -997.327603127 12 9.934467267884e+02 -3.978929186540e+03 1.171723758090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 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 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 -100.698945 -18.806104 -18.788503 -9.974515 -9.973496 -9.972813 -9.963035 -9.962279 -9.929457 -9.922855 -9.921731 -9.919881 -9.897198 -9.177960 -7.003705 -6.989935 -6.989739 -0.984336 -0.973256 -0.808997 -0.764094 -0.714998 -0.702593 -0.657920 -0.628622 -0.616297 -0.573188 -0.543385 -0.531789 -0.494041 -0.470690 -0.451725 -0.431337 -0.428578 -0.412269 -0.404307 -0.381728 -0.379941 -0.361142 -0.356919 -0.347398 -0.342272 -0.338918 -0.324790 -0.312950 -0.297044 -0.285777 -0.265687 -0.263315 -0.234766 -0.229394 -0.198534 -0.049317 -0.037639 -0.012819 -0.002043 0.020970 0.073883 0.083422 0.087794 0.090110 0.101243 0.107544 0.111604 0.131699 0.140065 0.146548 0.153956 0.162955 0.174668 0.175677 0.183732 0.204385 0.213951 0.228343 0.235266 0.242627 0.253359 0.266887 0.270351 0.282377 0.288338 0.290834 0.302283 0.313727 0.330766 0.347254 0.350687 0.356539 0.367378 0.371277 0.372900 0.378321 0.389538 0.395582 0.399035 0.405599 0.414432 0.431784 0.446912 0.462561 0.472109 0.508762 0.513142 0.540623 0.559760 0.604862 0.616368 0.631736 0.641815 0.674606 0.692151 0.724354 0.758228 0.761557 0.780104 0.798727 0.821396 0.840933 0.864161 0.890965 0.896209 0.913316 0.947333 0.983159 0.990316 0.999524 1.018255 1.060329 1.073703 1.078988 1.108827 1.129017 1.143353 1.180624 1.228170 1.247694 1.294244 1.311859 1.347009 1.425870 1.589874 1.783661 5.879302 5.911779 5.913681 8.812548 22.265615 22.403621 22.505957 22.538480 22.568404 22.601890 22.631293 22.643533 22.691618 22.773554 41.459192 41.549960 217.714480 137.016906 29.116110 29.118736 15.955957 15.958009 15.956611 15.956435 15.957512 15.955322 15.954866 15.954604 15.954232 15.956023 21.398095 20.479122 20.497592 20.497457 2.438293 2.397336 1.844241 2.294615 1.689299 1.780416 2.004108 1.608211 1.838374 1.498206 1.464927 1.745845 1.443677 1.136453 1.397498 1.304595 1.766772 1.396494 1.383309 1.296961 1.007324 1.370706 1.486212 1.871883 1.164682 1.599113 1.551540 1.692513 2.048962 1.766077 2.380910 2.042032 1.196308 2.298091 1.833791 1.413612 1.692401 2.648031 2.325811 2.042155 1.621514 1.335180 1.313457 1.641219 1.528399 1.239896 1.425513 1.249500 1.510716 1.727382 1.199834 1.298890 1.360755 1.050212 1.600870 1.504548 1.118968 1.194668 1.324074 1.698145 1.224303 1.299200 1.497542 1.774362 1.370164 1.297013 1.517310 1.289211 1.640116 1.665683 1.923916 1.401967 1.835463 2.283583 2.410650 1.989189 1.744105 2.107812 1.733972 1.584214 1.937709 2.479494 2.091530 2.020938 1.701318 2.390949 2.269371 1.756882 2.406312 3.069108 2.090560 2.273626 2.947491 2.593508 3.227037 2.382219 2.616122 2.686571 2.716287 2.840942 2.722816 2.837272 2.795648 3.037024 2.800366 2.923655 2.948592 3.017892 2.876080 3.015756 2.839186 2.832581 2.599092 2.575496 2.945777 3.101089 2.914488 2.704184 2.812246 2.667600 2.702340 2.904044 3.053947 3.036862 5.019819 5.400829 16.519529 16.515321 16.580722 34.861038 57.408738 57.413165 57.407600 57.396052 57.407553 57.377879 57.395547 57.396769 57.393695 57.383827 105.849636 105.841920 561.921554 9.934467267883D+02 PT2249.400S 2018-02-14T06:10:50.000+01:00 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 Cl O O C C C C C C C C C C H H H H H H H H H H H -0.025823 -0.285419 -0.282315 -0.084422 -0.369769 -0.286601 0.227623 0.326124 -0.342201 -0.342006 -0.808573 -0.230453 -0.159365 0.262228 0.225515 0.231169 0.240277 0.217683 0.254567 0.261723 0.224785 0.241245 0.251465 0.252544 0.00000 -9.97281 -9.96303 -9.96228 -9.92946 -9.92286 -9.92173 -9.91988 -9.89720 -9.17796 -7.00371 -6.98993 -6.98974 -0.98434 -0.97326 -0.80900 -0.76409 -0.71500 -0.70259 -0.65792 -0.62862 -0.61630 -0.57319 -0.54338 -0.53179 -0.49404 -0.47069 -0.45172 -0.43134 -0.42858 -0.41227 -0.40431 -0.38173 -0.37994 -0.36114 -0.35692 -0.34740 -0.34227 -0.33892 -0.32479 -0.31295 -0.29704 -0.28578 -0.26569 -0.26332 -0.23477 -0.22939 -0.19853 -0.04932 -0.03764 -0.01282 -0.00204 0.02097 0.07388 0.08342 0.08779 0.09011 0.10124 0.10754 0.11160 0.13170 0.14006 0.14655 0.15396 0.16295 0.17467 0.17568 0.18373 0.20438 0.21395 0.22834 0.23527 0.24263 0.25336 0.26689 0.27035 0.28238 0.28834 0.29083 0.30228 0.31373 0.33077 0.34725 0.35069 0.35654 0.36738 0.37128 0.37290 0.37832 0.38954 0.39558 0.39904 0.40560 0.41443 0.43178 0.44691 0.46256 0.47211 0.50876 0.51314 0.54062 0.55976 0.60486 0.61637 0.63174 0.64182 0.67461 0.69215 0.72435 0.75823 0.76156 0.78010 0.79873 0.82140 0.84093 0.86416 0.89097 0.89621 0.91332 0.94733 0.98316 0.99032 0.99952 1.01826 1.06033 1.07370 1.07899 1.10883 1.12902 1.14335 1.18062 1.22817 1.24769 1.29424 1.31186 1.34701 1.42587 1.58987 1.78366 5.87930 5.91178 5.91368 8.81255 22.26561 22.40362 22.50596 22.53848 22.56840 22.60189 22.63129 22.64353 22.69162 22.77355 41.45919 41.54996 217.71448 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 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 0.74383 1.22403 0.97453 1.01045 1.08655 0.92913 1.78228 1.80296 1.80236 0.22894 0.22736 0.22794 0.66236 0.92528 0.91190 0.58041 0.97016 0.98078 1.13277 0.85892 0.98085 0.96390 1.12204 1.01094 1.16377 0.37107 0.32317 0.36770 1.13233 0.85936 0.94324 0.91003 0.98146 1.14235 1.30601 0.19759 0.33146 0.46501 1.17441 0.81402 0.76351 0.53209 0.81323 0.81070 0.94104 0.00361 0.08244 0.11923 1.17442 0.81422 0.76743 0.59992 0.91015 0.75955 0.92158 0.15875 0.10597 0.13778 1.17440 0.81412 0.75030 0.63023 0.81299 0.81048 0.97348 0.03614 0.11153 0.19752 1.17443 0.81392 0.77196 0.33490 0.75738 0.94930 0.83119 -0.02754 -0.01834 0.19138 1.17438 0.81398 0.75592 0.39350 0.90786 0.89291 0.78450 -0.15101 -0.11057 0.19760 1.17431 0.81414 0.74767 0.52014 0.92043 0.91195 0.80702 0.04605 0.11832 0.27280 1.17437 0.81402 0.75152 0.53556 0.92032 0.91478 0.78609 0.10551 0.13758 0.22987 1.17418 0.81432 0.72407 0.72592 0.93409 0.87117 0.92812 0.21883 0.16278 0.22946 1.17437 0.81408 0.75022 0.54048 0.90448 0.92799 0.78608 0.01264 0.10115 0.22706 1.17448 0.81400 0.74745 0.64357 0.74694 0.94533 0.84779 -0.04607 -0.01028 0.23908 0.51520 0.23433 0.51297 0.26403 0.51320 0.25747 0.51181 0.26191 0.51124 0.27085 0.51568 0.23107 0.51221 0.22675 0.51132 0.26986 0.50626 0.25382 0.50630 0.25361 0.51158 0.23419 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 Cl O O C C C C C C C C C C H H H H H H H H H H H -0.071246 -0.295145 -0.268840 -0.054269 -0.349779 -0.311174 0.221416 0.340913 -0.332834 -0.369609 -0.782945 -0.238537 -0.102293 0.250475 0.223007 0.229327 0.226275 0.217902 0.253249 0.261039 0.218822 0.239925 0.240099 0.254223 0.00000 -7.09828609e-01 -5.26580275e-01 -1.59312473e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8042 -1.3384 -0.0405 2.2468 -99.7024 -78.5281 -83.2012 6.3578 2.4872 -1.4850 -12.5585 8.6158 3.9427 6.3578 2.4872 -1.4850 -105.3589 -10.7907 8.7577 -7.8860 -63.3436 -0.6419 -46.1700 -3.0785 2.6788 -4.6035 -5135.5420 -696.6012 -184.2265 268.5423 130.5539 54.0728 54.9825 75.4622 65.6273 -926.6197 -796.1952 -154.7849 15.9098 20.4431 14.2814 0 -997.3276031 5.458E-9 4.741E-5 -9.3369234,6.4056301,2.9312933,4.7268493,1.8491356,-1.1040879 C01 [X(C10H11Cl1O2)] -0.7098286 -0.5265803 -0.0159312 @ -0.000051739 0.000007822 -0.000002573 -0.000015745 -0.000024531 -0.000020451 -0.000033939 0.000037433 -0.000003598 0.000046939 -0.000012532 0.000047661 -0.000011248 0.000038864 0.000038644 0.000000615 0.000015115 -0.000016029 0.000062998 -0.000160110 0.000044170 -0.000149332 0.000131317 -0.000023066 0.000076639 0.000065340 -0.000027268 0.000104736 0.000069833 -0.000019968 -0.000047058 -0.000078404 0.000015416 -0.000102915 0.000038579 -0.000004312 0.000094701 -0.000118694 0.000010607 -0.000017543 0.000009940 -0.000003278 -0.000003962 0.000004496 -0.000009193 0.000002729 -0.000007204 -0.000015423 0.000005757 -0.000006842 -0.000009469 -0.000010792 0.000002710 -0.000006067 -0.000014890 -0.000002264 0.000002494 -0.000015118 -0.000013581 0.000001881 0.000005789 0.000003457 0.000006673 0.000041383 -0.000002379 0.000002222 0.000025499 0.000005118 -0.000004424 0.000006495 -0.000003481 -0.000004648 187.55879999999996 AuxInfo=1/0/N:11,12,9,10,5,6,8,13,4,7,1,2,3/CRV:2.3,3.3,4.3,7.3,8.3,10.3/rA:24ClOOCCCC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;s2;s2s4;s3s4;s3;s7;s7;s8;s8;s9;s1s10s12;s4;s5;s5;s6;s6;s9;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000254507 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H11ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.55879999999996 0 1 AuxInfo=1/0/N:11,12,9,10,5,6,8,13,4,7,1,2,3/CRV:2.3,3.3,4.3,7.3,8.3,10.3/rA:24ClOOCCCC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;s2;s2s4;s3s4;s3;s7;s7;s8;s8;s9;s1s10s12;s4;s5;s5;s6;s6;s9;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7619.inp" -scrdir="/scratch/" chk=000254507-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000254507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000192 0.000052 0.033128 0.011473 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.196189e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 816.4311282448 160 368 160 52 52 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 24 24 24 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 0 187.55879999999996 AuxInfo=1/0/N:11,12,9,10,5,6,8,13,4,7,1,2,3/CRV:2.3,3.3,4.3,7.3,8.3,10.3/rA:24ClOOCCCC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;s2;s2s4;s3s4;s3;s7;s7;s8;s8;s9;s1s10s12;s4;s5;s5;s6;s6;s9;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.397420 0.000000 6.027491 3.754837 0.000000 8.294210 1.510064 2.392221 0.000000 9.169536 1.514460 3.356681 1.495617 0.000000 6.896999 2.530815 1.472274 1.512582 2.618637 0.000000 4.622090 4.958868 1.408465 3.714713 4.651130 2.462017 0.000000 4.120941 6.137115 2.388892 4.770126 5.613698 3.739214 1.427241 0.000000 4.110973 5.328377 2.491817 4.364379 5.310693 2.879644 1.414407 2.476426 0.000000 2.796345 7.375196 3.683424 6.072674 6.922152 4.895301 2.434400 1.412149 2.825374 0.000000 5.346259 6.320300 2.780866 4.853858 5.556108 4.251366 2.550760 1.513908 3.857973 2.555944 0.000000 2.796625 6.732542 3.766195 5.773182 6.690919 4.294130 2.449482 2.861272 1.414793 2.457941 4.375061 0.000000 1.827615 7.613875 4.200581 6.475057 7.366785 5.101576 2.794522 2.447685 2.424170 1.410237 3.846878 1.403097 0.000000 8.622629 2.201719 2.721125 1.097024 2.240470 2.220901 4.059152 4.936636 4.861226 6.277357 4.810126 6.229218 6.808457 0.000000 8.889251 2.210259 3.481227 2.244876 1.097039 2.830509 4.591094 5.549102 5.144459 6.768064 5.606511 6.453551 7.140526 3.167585 0.000000 10.022799 2.210101 4.110076 2.246527 1.095982 3.571051 5.465342 6.272789 6.266929 7.633541 5.970615 7.638116 8.212230 2.561479 1.860911 0.000000 6.827742 2.935289 2.124517 2.165911 3.471221 1.109025 2.745808 4.068849 2.821439 5.076032 4.751955 4.165900 5.101224 2.576189 3.800835 4.385627 0.000000 6.877482 2.679438 2.133680 2.162373 2.723960 1.108429 2.780778 4.110187 2.856844 5.123480 4.786277 4.207838 5.149089 3.121019 2.528068 3.797721 1.803778 0.000000 4.960896 4.769491 2.779506 4.069457 5.000434 2.567768 2.192049 3.472552 1.093512 3.918800 4.741521 2.164287 3.409940 4.686399 4.836163 6.032152 2.328932 2.346739 0.000000 2.916150 8.299785 4.559014 6.942409 7.745275 5.865310 3.431310 2.172404 3.919572 1.094279 2.769145 3.443261 2.175752 7.067250 7.597371 8.372634 6.083863 6.132630 5.012934 0.000000 5.272549 7.414361 3.872241 5.945619 6.604258 5.344245 3.468959 2.170560 4.646107 2.658999 1.102761 4.891379 4.065517 5.858542 6.622695 6.961818 5.807869 5.845127 5.618275 2.411033 0.000000 6.028721 6.033439 2.751516 4.524872 5.379903 4.125601 2.863269 2.171322 4.203677 3.288589 1.105484 4.877191 4.490115 4.245353 5.646226 5.703682 4.511614 4.879790 4.971342 3.542255 1.793392 0.000000 6.031177 5.941318 2.743424 4.541473 4.963650 4.131292 2.859951 2.171272 4.201454 3.290501 1.105420 4.876902 4.491550 4.608160 4.917016 5.300908 4.857835 4.547244 4.967333 3.545922 1.793477 1.768952 0.000000 2.932330 7.258188 4.667741 6.463276 7.365350 4.952605 3.443697 3.954751 2.183473 3.448577 5.468561 1.093502 2.176266 6.980009 7.085678 8.367854 4.695284 4.733294 2.495184 4.344216 5.964609 5.950529 5.950317 0.000000 C10H11ClO2 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 0 187.55879999999996 AuxInfo=1/0/N:11,12,9,10,5,6,8,13,4,7,1,2,3/CRV:2.3,3.3,4.3,7.3,8.3,10.3/rA:24ClOOCCCC3C3C3C3CC3C3HHHHHHHHHHH/rB:;;s2;s2s4;s3s4;s3;s7;s7;s8;s8;s9;s1s10s12;s4;s5;s5;s6;s6;s9;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.9165028 0.2629781 0.2359274 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= 5460 NPrTT= 27333 LenC2= 4908 LenP2D= 16496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.01D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 155 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -997.145856077382 -997.196625831838 -0.050769754456 -997.310707927098 -0.114082095260 -997.309882105529 0.000825821569 -997.326963096282 -0.017080990754 -997.327520895378 -0.000557799096 -997.327539192462 -0.000018297084 -997.327551919845 -0.000012727383 -997.327582601318 -0.000030681473 -997.327582603143 -0.000000001824 -997.327582700359 -0.000000097216 -997.327582825071 -0.000000124712 -997.327582834882 -0.000000009811 -997.327582835076 -0.000000000193 -997.327582835093 -0.000000000018 -997.327582835069 0.000000000024 -997.327582835 16 9.934467996281e+02 -3.978929359682e+03 1.171723848974e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047415. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.49D-15 1.33D-09 XBig12= 2.90D+02 1.12D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.49D-15 1.33D-09 XBig12= 8.39D+01 1.82D+00. 72 vectors produced by pass 2 Test12= 7.49D-15 1.33D-09 XBig12= 5.62D-01 1.43D-01. 72 vectors produced by pass 3 Test12= 7.49D-15 1.33D-09 XBig12= 6.34D-04 3.40D-03. 50 vectors produced by pass 4 Test12= 7.49D-15 1.33D-09 XBig12= 6.09D-08 2.97D-05. 7 vectors produced by pass 5 Test12= 7.49D-15 1.33D-09 XBig12= 2.96D-12 3.67D-07. 2 vectors produced by pass 6 Test12= 7.49D-15 1.33D-09 XBig12= 1.08D-15 7.83D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 347 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.886 -6.165 118.797 -0.384 1.260 69.548 298.313 -8.514 230.678 3.787 4.294 110.626 (Enter /mnt/data/applications/G09/g09/l716.exe) PT916.900S 2018-02-14T06:14:49.000+01:00 -100.69895 -18.80610 -18.78850 -9.97451 -9.97350 -9.97282 -9.96303 -9.96228 -9.92945 -9.92285 -9.92173 -9.91988 -9.89719 -9.17796 -7.00371 -6.98994 -6.98974 -0.98433 -0.97326 -0.80899 -0.76409 -0.71500 -0.70259 -0.65792 -0.62862 -0.61630 -0.57319 -0.54338 -0.53179 -0.49404 -0.47069 -0.45172 -0.43134 -0.42858 -0.41227 -0.40431 -0.38173 -0.37994 -0.36114 -0.35692 -0.34740 -0.34227 -0.33892 -0.32479 -0.31295 -0.29704 -0.28578 -0.26568 -0.26331 -0.23477 -0.22939 -0.19854 -0.04931 -0.03764 -0.01282 -0.00204 0.02097 0.07389 0.08342 0.08779 0.09011 0.10125 0.10755 0.11161 0.13170 0.14006 0.14655 0.15396 0.16295 0.17467 0.17569 0.18374 0.20439 0.21395 0.22835 0.23527 0.24264 0.25336 0.26690 0.27035 0.28238 0.28833 0.29084 0.30229 0.31374 0.33076 0.34727 0.35068 0.35654 0.36741 0.37128 0.37290 0.37834 0.38957 0.39564 0.39911 0.40559 0.41444 0.43179 0.44693 0.46256 0.47212 0.50877 0.51313 0.54065 0.55976 0.60487 0.61636 0.63172 0.64181 0.67462 0.69212 0.72434 0.75820 0.76156 0.78009 0.79870 0.82137 0.84093 0.86416 0.89097 0.89621 0.91332 0.94733 0.98316 0.99028 0.99951 1.01825 1.06032 1.07370 1.07900 1.10881 1.12901 1.14335 1.18063 1.22818 1.24770 1.29425 1.31186 1.34701 1.42587 1.58988 1.78369 5.87929 5.91176 5.91369 8.81254 22.26562 22.40362 22.50596 22.53848 22.56841 22.60189 22.63130 22.64354 22.69162 22.77356 41.45919 41.54996 217.71448 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 Cl O O C C C C C C C C C C H H H H H H H H H H H -0.071273 -0.295133 -0.268863 -0.054239 -0.349814 -0.311250 0.221431 0.341007 -0.332702 -0.369768 -0.782969 -0.238525 -0.102279 0.250465 0.223029 0.229325 0.226283 0.217938 0.253235 0.261070 0.218815 0.239918 0.240097 0.254202 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 C C C C C C C C C C -0.071273 -0.295133 -0.268863 0.196226 0.102540 0.132971 0.221431 0.341007 -0.079466 -0.108698 -0.084139 0.015677 -0.102279 0.00000 -6.96721443e-01 5.20620062e-01 1.58071344e-01 1.80885649e+02 -6.16515184e+00 1.18796728e+02 -3.84389484e-01 1.25998592e+00 6.95475581e+01 -10.3337 -4.8504 -0.0019 -0.0016 0.0007 7.2391 34.2203 50.0714 85.5574 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 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 34.1875 50.0496 85.5536 101.7997 114.0966 144.3571 193.6860 205.1256 237.5647 240.7404 333.3175 366.8185 397.1107 425.0269 443.1000 494.5523 547.4991 548.6151 636.0400 712.4456 730.0030 776.0593 798.9833 802.5580 855.5507 876.1298 898.1584 923.5227 965.0371 984.2918 993.8192 1028.9295 1046.5360 1087.0293 1097.7796 1113.7186 1125.1616 1140.1056 1186.4149 1210.7968 1236.3549 1237.9830 1268.2312 1348.5355 1377.0527 1394.0447 1401.6929 1414.6387 1457.2922 1467.2133 1473.7599 1479.4517 1487.3036 1589.8818 1600.5662 2966.6710 2985.0996 3030.1120 3063.0298 3072.1393 3096.3861 3115.4308 3156.7985 3157.6073 3177.0418 3182.2575 5.8480 3.6196 5.2608 3.4953 1.1152 4.8009 3.0974 4.9331 3.5211 8.1711 6.1514 4.8320 3.1782 3.8298 2.8986 4.1412 3.5738 4.5121 8.4055 3.3875 6.5610 6.2901 2.5624 1.8872 6.2072 1.3438 1.1916 1.3506 2.6693 2.6656 1.5651 1.4282 1.5193 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