Gaussian 09 GINC-KIMIK2077 CBGUSER 000230088 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.39999999999998 0 1 AuxInfo=1/0/N:8,7,10,9,1,2,3,4,5,6/E:(5,6,7)/CRV:3.3,10.1/rA:15ClClClOOO1CCCC3HHHHH/rB:;;;;;s4;s7;s1s2s3s7;s5s6s8;s7;s8;s8;s4;s5;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9083.inp" -scrdir="/scratch/" chk=000230088.chk nprocshared=4 mem=3GB #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 000230088 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 16 16 16 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 7 14 10 15 10 8 9 11 10 12 13 1.7464 1.7646 1.7533 1.41 0.9866 1.3747 0.9969 1.2058 1.533 1.553 1.1264 1.4997 1.116 1.117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 4 4 4 8 8 9 7 7 7 10 10 12 1 1 1 2 2 3 5 5 6 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 14 15 8 9 11 9 11 11 10 12 13 12 13 13 2 3 7 3 7 7 6 8 8 112.5737 112.7717 111.9383 108.0859 103.0205 111.1121 112.2621 110.0735 110.9169 111.1272 111.9556 110.2213 108.3586 104.0264 108.3135 109.1192 109.8689 108.5287 109.8571 111.0946 120.6734 109.3325 129.981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 15 15 4 4 4 9 9 9 11 11 11 4 4 4 8 8 8 11 11 11 7 7 12 12 13 13 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 9 11 6 8 10 12 13 10 12 13 10 12 13 1 2 3 1 2 3 1 2 3 5 6 5 6 5 6 -57.923 64.7629 -178.7426 0.4218 179.231 -84.9614 38.0211 153.8654 154.0897 -82.9278 32.9165 30.3368 153.3194 -90.8364 48.2179 -70.8429 169.0609 171.4068 52.346 -67.7502 -63.6012 177.338 57.2418 145.9821 -35.3546 22.478 -158.8587 -90.7492 87.9141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 100 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 15 15 15 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= 3403 NPrTT= 16153 LenC2= 3037 LenP2D= 9802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.38D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00401 0.00628 0.00781 0.02035 0.03885 0.04706 0.04845 0.05128 0.05277 0.07675 0.08516 0.08966 0.09083 0.12795 0.15737 0.16222 0.17121 0.19172 0.21583 0.22379 0.24670 0.24842 0.25439 0.26593 0.27273 0.28851 0.29306 0.30737 0.31299 0.31527 0.32108 0.32340 0.32609 0.42941 0.48283 0.50176 0.50347 0.99751 RFO step: Lambda=-3.91546304D-08. 1 2 0.00044085 0.00000037 0.00000040 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.49253 3.56423 3.52694 2.74892 1.87923 2.64143 1.88275 2.35893 2.91914 2.93504 2.08687 2.87211 2.08245 2.09089 1.90743 1.90972 1.94393 1.93043 1.82388 1.97677 1.90943 1.87152 1.91219 1.94984 1.92723 1.92208 1.87191 1.87879 1.89334 1.89568 1.93192 1.89680 1.91344 1.93187 2.14307 1.93861 2.20116 -1.10260 1.11204 3.12081 -0.00758 3.10714 -1.22425 0.91058 3.00094 2.86983 -1.27852 0.81184 0.78325 2.91808 -1.27474 0.95820 -1.12982 3.06109 -3.12867 1.06650 -1.02577 -1.02049 -3.10851 1.08240 2.49239 -0.67717 0.34108 -2.82848 -1.69860 1.41502 0.00001 -0.00005 0.00004 0.00004 -0.00001 -0.00002 0.00000 -0.00009 -0.00002 -0.00005 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00019 -0.00018 -0.00004 -0.00016 -0.00003 0.00000 0.00000 -0.00004 -0.00001 0.00003 0.00000 -0.00004 0.00003 0.00003 0.00015 0.00004 0.00015 -0.00004 -0.00001 -0.00010 -0.00003 0.00002 0.00008 0.00002 0.00001 0.00006 -0.00003 -0.00014 -0.00001 -0.00008 -0.00002 -0.00005 0.00012 0.00003 -0.00001 -0.00007 0.00008 0.00138 0.00133 0.00134 -0.00005 0.00002 -0.00013 0.00001 -0.00015 -0.00013 0.00001 -0.00015 -0.00007 0.00007 -0.00009 -0.00023 -0.00029 -0.00032 -0.00014 -0.00019 -0.00023 -0.00022 -0.00027 -0.00031 0.00054 0.00061 0.00043 0.00050 0.00058 0.00065 -0.00003 -0.00010 0.00015 0.00013 -0.00001 -0.00004 0.00000 -0.00006 -0.00004 -0.00018 0.00000 -0.00001 -0.00003 0.00004 -0.00016 0.00006 -0.00006 -0.00001 -0.00015 0.00013 -0.00006 0.00014 0.00004 0.00004 -0.00010 0.00006 0.00001 -0.00005 -0.00002 -0.00007 -0.00004 0.00007 0.00010 -0.00004 0.00002 0.00004 -0.00006 0.00043 0.00054 0.00062 -0.00007 -0.00012 0.00044 0.00057 0.00046 0.00040 0.00053 0.00042 0.00019 0.00031 0.00020 0.00020 0.00019 0.00006 0.00021 0.00019 0.00007 0.00031 0.00029 0.00017 -0.00069 -0.00073 -0.00080 -0.00085 -0.00077 -0.00082 0.00016 -0.00027 0.00011 -0.00002 -0.00004 -0.00004 -0.00001 -0.00009 -0.00006 -0.00016 0.00001 -0.00005 0.00000 0.00006 -0.00001 0.00010 0.00009 -0.00005 -0.00016 0.00002 -0.00009 0.00017 0.00012 0.00005 -0.00009 0.00011 -0.00001 -0.00019 -0.00003 -0.00015 -0.00006 0.00002 0.00022 0.00000 0.00001 -0.00003 0.00002 0.00180 0.00186 0.00195 -0.00012 -0.00010 0.00030 0.00057 0.00030 0.00028 0.00054 0.00027 0.00011 0.00038 0.00011 -0.00003 -0.00010 -0.00026 0.00007 0.00000 -0.00016 0.00009 0.00002 -0.00015 -0.00014 -0.00012 -0.00037 -0.00035 -0.00019 -0.00017 3.49269 3.56396 3.52705 2.74890 1.87920 2.64139 1.88274 2.35884 2.91909 2.93488 2.08688 2.87206 2.08245 2.09095 1.90742 1.90983 1.94402 1.93039 1.82372 1.97679 1.90934 1.87168 1.91231 1.94990 1.92714 1.92219 1.87190 1.87860 1.89331 1.89553 1.93185 1.89682 1.91366 1.93186 2.14308 1.93858 2.20117 -1.10080 1.11390 3.12276 -0.00771 3.10704 -1.22395 0.91115 3.00124 2.87011 -1.27798 0.81211 0.78337 2.91846 -1.27463 0.95816 -1.12992 3.06083 -3.12860 1.06650 -1.02594 -1.02041 -3.10849 1.08225 2.49224 -0.67730 0.34071 -2.82883 -1.69879 1.41485 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000018 0.002992 0.000441 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.043568e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 7 14 10 15 10 8 9 11 10 12 13 1.8482 1.8861 1.8664 1.4547 0.9944 1.3978 0.9963 1.2483 1.5447 1.5532 1.1043 1.5199 1.102 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 7 10 4 4 4 8 8 9 7 7 7 10 10 12 1 1 1 2 2 3 5 5 6 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 14 15 8 9 11 9 11 11 10 12 13 12 13 13 2 3 7 3 7 7 6 8 8 109.2878 109.419 111.3788 110.6058 104.5006 113.2606 109.4021 107.2299 109.5604 111.7179 110.4223 110.1269 107.2526 107.6467 108.4803 108.6143 110.6906 108.6785 109.6319 110.6877 122.7887 111.0742 126.117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 15 15 4 4 4 9 9 9 11 11 11 4 4 4 8 8 8 11 11 11 7 7 12 12 13 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 7 7 7 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 8 9 11 6 8 10 12 13 10 12 13 10 12 13 1 2 3 1 2 3 1 2 3 5 6 5 6 5 -63.1742 63.7151 178.8092 -0.4344 178.0258 -70.1444 52.1724 171.9412 164.4294 -73.2538 46.515 44.8771 167.1938 -73.0374 54.9006 -64.7341 175.3875 -179.2594 61.1059 -58.7725 -58.47 -178.1047 62.0169 142.8032 -38.7992 19.5422 -162.0602 -97.3226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.39999999999998 AuxInfo=1/0/N:8,7,10,9,1,2,3,4,5,6/E:(5,6,7)/CRV:3.3,10.1/rA:15ClClClOOO1CCCC3HHHHH/rB:;;;;;s4;s7;s1s2s3s7;s5s6s8;s7;s8;s8;s4;s5;/rC:;;;;;;;;;;;;;;; 0.000000 2.846101 0.000000 2.851293 2.855539 0.000000 2.870417 3.130482 3.956232 0.000000 6.304691 5.192216 5.407119 4.030766 0.000000 5.451173 5.353348 4.571069 3.642627 2.243817 0.000000 2.702878 2.717975 2.728750 1.410022 3.615610 2.950993 0.000000 4.083017 3.035551 3.230552 2.439935 2.346024 2.454964 1.532969 0.000000 1.746415 1.764569 1.753307 2.399947 4.876636 4.303253 1.553046 2.545000 0.000000 5.185067 4.529015 4.288852 3.175890 1.374658 1.205771 2.498142 1.499719 3.823343 0.000000 2.947683 3.718626 2.920730 1.993114 3.907889 2.551031 1.126365 2.219681 2.209402 2.598841 0.000000 4.485563 2.869315 3.953735 2.590498 2.397295 3.291196 2.197449 1.116017 3.005740 2.156774 3.112600 0.000000 4.349854 2.991996 2.739046 3.369651 2.857107 2.967111 2.208675 1.117036 2.636757 2.133590 2.800571 1.759987 0.000000 3.188553 2.765981 4.318474 0.986588 4.185183 4.289307 2.007370 2.655671 2.649423 3.588875 2.864452 2.387511 3.533041 0.000000 7.102051 6.166825 6.188836 4.764221 0.996929 2.378578 4.400336 3.247027 5.738275 1.986060 4.505381 3.383511 3.725331 5.000139 0.000000 1.3039996 0.4996199 0.4906540 -18.78119 -10.07354 -10.05323 -10.00354 -9.94254 -9.22106 -9.21640 -9.20919 -7.04680 -7.04241 -7.03554 -7.03278 -7.03227 -7.02780 -7.02768 -7.02059 -7.02007 -1.05052 -0.98814 -0.96309 -0.91095 -0.79708 -0.79239 -0.74644 -0.66227 -0.58104 -0.56646 -0.50332 -0.48363 -0.46672 -0.45656 -0.44934 -0.42494 -0.41429 -0.39720 -0.35981 -0.34911 -0.32781 -0.32508 -0.31904 -0.29963 -0.29571 -0.29276 -0.28484 -0.27555 -0.25407 -0.25173 -0.05600 -0.05388 -0.02041 -0.01229 0.03018 0.03766 0.08347 0.09440 0.11663 0.12970 0.16186 0.18146 0.19919 0.20022 0.24022 0.27919 0.29007 0.29349 0.33095 0.34721 0.35775 0.36766 0.38413 0.40007 0.41217 0.45623 0.51368 0.55016 0.55267 0.58175 0.59116 0.60267 0.61470 0.63072 0.64948 0.65916 0.67685 0.68463 0.71508 0.72259 0.74800 0.77641 0.78952 0.80846 0.82338 0.86291 0.87262 0.89579 0.94714 0.94986 0.98270 1.00320 1.04959 1.09695 1.13172 1.15506 1.33435 1.52813 1.65933 1.68118 5.84617 5.84924 5.86616 5.86751 5.87703 5.87941 5.89190 5.89516 5.90412 8.57223 8.75902 8.79232 22.34760 22.43863 22.53449 22.61600 41.43113 41.48374 41.52089 217.45167 217.65989 217.69902 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 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2.448704 3.318902 2.204635 1.101984 2.970875 2.162632 3.097128 0.000000 4.495081 3.467030 2.692969 3.427599 2.948642 2.911841 2.191635 1.106452 2.747319 2.128780 2.609454 1.782654 0.000000 3.426486 2.754066 4.428864 0.994448 4.047787 4.090172 2.015102 2.690070 2.685841 3.445225 2.876270 2.507089 3.651554 0.000000 7.175722 6.309762 6.332253 4.574148 0.996307 2.407549 4.388498 3.276560 5.782574 1.967853 4.525373 3.431247 3.770478 4.797015 0.000000 1.1892482 0.4724416 0.4676850 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= 131 131 131 131 131 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 3403 NPrTT= 16153 LenC2= 3021 LenP2D= 9720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.29D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1760.31320233481 -1759.57333078083 0.739871553983 -1760.39525257978 -0.821921798948 -1760.51371016510 -0.118457585320 -1760.52872587639 -0.015015711292 -1760.54137168639 -0.012645810000 -1760.54327364307 -0.001901956677 -1760.54344351203 -0.000169868960 -1760.54344868909 -0.000005177064 -1760.54345197374 -0.000003284643 -1760.54345295878 -0.000000985044 -1760.54359963916 -0.000146680385 -1760.54359973460 -0.000000095435 -1760.54359960311 0.000000131487 -1760.54359985816 -0.000000255053 -1760.54359988020 -0.000000022035 -1760.54359988046 -0.000000000256 -1760.54359988049 -0.000000000030 -1760.54359988047 0.000000000011 -1760.54359988 19 1.755961097518e+03 -5.897158118506e+03 1.518502905330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214711. IVT= 74056 IEndB= 74056 NGot= 402653184 MDV= 361668594 LenX= 361668594 LenY= 361650197 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.19316386e-01 6.85103803e-01 6.97078425e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 17 8 8 8 6 6 6 6 1 1 1 1 1 0.035918978 -0.041616858 -0.005292933 0.007914691 0.029031586 0.048042356 -0.000292460 0.030651813 -0.044844586 -0.009039241 -0.028257206 0.017261093 -0.016940067 0.012540468 0.022366136 -0.004556894 -0.037537069 -0.058804334 0.001682979 0.005268958 -0.015210865 0.006243001 0.012752678 0.004062338 -0.029304279 -0.014162957 -0.006969737 0.003258766 0.026279821 0.041092848 0.004221233 0.013098945 0.007381055 -0.001274899 -0.004325702 -0.007955991 -0.002321840 -0.006632640 -0.001905755 0.000309582 0.003618673 0.003490482 0.004180452 -0.000710509 -0.002712107 0.058804334 0.021413280 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1760.56873254127 -1760.56876979063 -0.000037249366 -1760.56876953427 0.000000256367 -1760.56877010930 -0.000000575033 -1760.56877013014 -0.000000020842 -1760.56877016052 -0.000000030383 -1760.56877016093 -0.000000000403 -1760.56877016103 -0.000000000102 -1760.56877016105 -0.000000000016 -1760.56877016103 0.000000000011 -1760.56877016 10 1.755070505961e+03 -5.839886834119e+03 1.490450502293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214711. IVT= 74056 IEndB= 74056 NGot= 402653184 MDV= 361668594 LenX= 361668594 LenY= 361650197 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -100.739496 -100.738742 -100.733790 -18.829924 -18.797064 -18.785420 -10.092821 -10.059489 -10.010662 -9.947012 -9.218154 -9.217475 -9.212478 -7.044280 -7.043912 -7.039308 -7.030276 -7.029815 -7.029196 -7.029165 -7.024178 -7.023733 -1.036221 -0.974643 -0.956378 -0.868463 -0.779388 -0.777156 -0.747037 -0.666397 -0.582301 -0.561887 -0.492740 -0.478504 -0.458687 -0.446492 -0.437896 -0.423949 -0.409704 -0.391263 -0.362563 -0.352931 -0.321326 -0.319942 -0.317535 -0.304195 -0.296367 -0.293776 -0.289409 -0.280304 -0.260672 -0.252913 -0.105865 -0.071200 -0.065023 -0.052200 0.025171 0.032363 0.087801 0.098198 0.107894 0.119574 0.144313 0.159678 0.182146 0.184621 0.239151 0.278608 0.283555 0.290142 0.330396 0.345584 0.347874 0.365577 0.379839 0.391994 0.394541 0.452383 0.470445 0.539677 0.547004 0.575729 0.583443 0.591708 0.615413 0.635228 0.650448 0.662223 0.679722 0.701315 0.712215 0.717236 0.733054 0.759224 0.775814 0.821512 0.836706 0.849444 0.880342 0.887191 0.924832 0.948325 0.952225 0.987646 1.015763 1.076673 1.114566 1.151750 1.330161 1.544227 1.635476 1.671974 5.837786 5.841873 5.854429 5.865715 5.879671 5.886400 5.889053 5.891655 5.898349 8.559881 8.699579 8.717968 22.325568 22.420790 22.524186 22.605801 41.427788 41.466616 41.513530 217.434990 217.581284 217.604045 137.016937 137.016911 137.016889 29.116098 29.117891 29.117064 15.961316 15.957942 15.959944 15.954724 21.398344 21.398228 21.398326 20.479182 20.478635 20.478121 20.497445 20.498122 20.497975 20.497895 20.498039 20.498677 2.512725 2.466565 2.855371 2.333125 3.138415 3.094590 1.796988 1.988144 2.138501 1.901115 1.768344 1.563994 1.510328 2.009046 1.808352 2.196061 1.893022 1.800301 1.553969 2.278107 2.215154 2.336302 2.320782 2.305612 2.497426 2.409422 2.510373 2.609897 2.415672 2.452847 3.027919 2.348248 2.664821 2.618114 1.597554 1.642247 1.754903 1.433454 2.028668 1.913618 1.934853 1.702074 1.800005 1.781795 1.840974 1.752405 2.005743 1.776278 1.795819 1.898263 2.120391 1.998778 2.017425 2.011773 2.145692 2.040769 3.238766 3.019180 2.957521 3.114042 3.127303 2.805750 2.565619 2.687792 2.905007 2.846912 2.997033 3.017619 3.260359 2.894229 3.080749 2.882365 2.850845 2.829808 3.052618 3.178226 3.067795 3.168871 2.955859 3.112063 3.528213 3.039141 3.548529 2.751728 2.852588 2.831682 2.883987 4.849234 4.991688 5.200351 16.523788 16.525656 16.550687 16.520546 16.519862 16.546856 16.548368 16.544371 16.541363 34.759318 34.791853 34.806191 57.408594 57.402588 57.390334 57.381540 105.855289 105.849407 105.843061 561.657951 561.817635 561.840788 1.755070505961D+03 PT995.700S Thu Jan 4 20:20:25 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl O O O C C C C H H H H H 0.227466 0.164674 0.192924 -0.369053 -0.416397 -0.195126 0.017870 -0.487594 -0.906315 0.194555 0.312755 0.266718 0.270740 0.343296 0.383488 0.00000 -18.78542 -10.09282 -10.05949 -10.01066 -9.94701 -9.21815 -9.21747 -9.21248 -7.04428 -7.04391 -7.03931 -7.03028 -7.02982 -7.02920 -7.02917 -7.02418 -7.02373 -1.03622 -0.97464 -0.95638 -0.86846 -0.77939 -0.77716 -0.74704 -0.66640 -0.58230 -0.56189 -0.49274 -0.47850 -0.45869 -0.44649 -0.43790 -0.42395 -0.40970 -0.39126 -0.36256 -0.35293 -0.32133 -0.31994 -0.31753 -0.30420 -0.29637 -0.29378 -0.28941 -0.28030 -0.26067 -0.25291 -0.10587 -0.07120 -0.06502 -0.05220 0.02517 0.03236 0.08780 0.09820 0.10789 0.11957 0.14431 0.15968 0.18215 0.18462 0.23915 0.27861 0.28356 0.29014 0.33040 0.34558 0.34787 0.36558 0.37984 0.39199 0.39454 0.45238 0.47044 0.53968 0.54700 0.57573 0.58344 0.59171 0.61541 0.63523 0.65045 0.66222 0.67972 0.70131 0.71221 0.71724 0.73305 0.75922 0.77581 0.82151 0.83671 0.84944 0.88034 0.88719 0.92483 0.94832 0.95222 0.98765 1.01576 1.07667 1.11457 1.15175 1.33016 1.54423 1.63548 1.67197 5.83779 5.84187 5.85443 5.86571 5.87967 5.88640 5.88905 5.89166 5.89835 8.55988 8.69958 8.71797 22.32557 22.42079 22.52419 22.60580 41.42779 41.46662 41.51353 217.43499 217.58128 217.60404 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 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 -100.73950 -100.73874 -100.73379 -18.82992 -18.79706 -18.78542 -10.09282 -10.05949 -10.01066 -9.94701 -9.21815 -9.21747 -9.21248 -7.04428 -7.04391 -7.03931 -7.03028 -7.02982 -7.02920 -7.02917 -7.02418 -7.02373 -1.03622 -0.97464 -0.95638 -0.86846 -0.77939 -0.77716 -0.74704 -0.66640 -0.58230 -0.56189 -0.49274 -0.47850 -0.45869 -0.44649 -0.43790 -0.42395 -0.40970 -0.39126 -0.36256 -0.35293 -0.32133 -0.31994 -0.31753 -0.30420 -0.29637 -0.29378 -0.28941 -0.28030 -0.26067 -0.25291 -0.10587 -0.07120 -0.06502 -0.05220 0.02517 0.03236 0.08780 0.09820 0.10789 0.11957 0.14431 0.15968 0.18215 0.18462 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1.02565 -0.25806 -0.31087 -0.14962 0.05261 0.19613 0.58601 0.11641 -0.53289 0.24945 0.04507 -0.29968 -0.01310 0.00598 0.01441 0.00296 -0.00621 -0.00895 -0.02108 -0.00543 -0.01513 -0.05050 -0.01457 -0.02311 -0.00110 -0.03270 -0.02971 -0.06340 -0.00970 -0.00174 0.00187 -0.01041 -0.00279 -0.00467 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74388 1.22396 0.97504 1.01074 1.09822 0.90457 1.79388 1.79012 1.80248 0.22798 0.22837 0.22709 0.81117 0.76210 0.92305 0.76150 0.65820 0.90985 0.74387 1.22397 0.97488 1.01116 1.09189 0.91545 1.80198 1.79868 1.78592 0.22732 0.22772 0.22905 0.91380 0.87070 0.70440 0.94534 0.86446 0.60277 0.74387 1.22396 0.97490 1.01113 1.09448 0.90878 1.80286 1.79303 1.79066 0.22711 0.22819 0.22843 0.92659 0.79869 0.76778 0.94853 0.73845 0.69031 1.13238 0.85941 0.95186 0.90868 1.33373 1.12093 0.97721 0.51723 0.38833 0.19109 1.13238 0.85935 0.95705 0.88584 1.00447 1.23453 1.20250 0.21633 0.47572 0.44157 1.13255 0.85914 0.97942 0.85120 1.29024 1.02979 1.05222 0.43628 0.30706 0.28626 1.17448 0.81412 0.74413 0.50017 0.83244 0.82353 0.88091 -0.06380 0.09209 0.17230 1.17422 0.81418 0.72788 0.64534 0.84054 0.90377 0.95662 0.06553 0.13295 0.22064 1.17496 0.81355 0.72117 0.99836 0.87439 0.75459 0.72524 0.16241 0.20468 0.21481 1.17469 0.81398 0.81196 0.22664 0.87235 0.76439 0.78080 0.10124 0.13297 0.09960 0.50474 0.17993 0.50486 0.22947 0.50002 0.23691 0.48173 0.17451 0.47111 0.14383 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl O O O C C C C H H H H H 0.147791 0.066649 0.102236 -0.380842 -0.409743 -0.224164 0.029628 -0.481661 -0.644162 0.221381 0.315334 0.265664 0.263069 0.343764 0.385057 0.00000 -5.80263547e-01 7.15695602e-01 5.76634409e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4749 1.8191 1.4657 2.7627 -75.8500 -83.3830 -78.4046 -3.2742 -2.4078 -2.4435 3.3626 -4.1705 0.8079 -3.2742 -2.4078 -2.4435 -197.8455 -20.6564 28.7366 -40.2881 -9.7050 13.2423 -35.2210 -9.4895 1.2593 7.6361 -1869.9030 -552.4657 -512.5197 -37.9124 -18.0177 -9.9327 6.9741 14.2223 -5.7894 -457.0621 -478.7511 -168.9055 -15.6544 3.3115 -1.4674 0 -1760.5687702 2.068E-9 3.733E-5 2.4999873,-3.1006453,0.600658,-2.4342522,-1.7901505,-1.8167154 C01 [X(C4H5Cl3O3)] -0.5802635 0.7156956 0.5766344 @ 0.000011445 0.000010199 -0.000007596 0.000003117 -0.000014500 -0.000042843 0.000006592 0.000027837 -0.000027193 0.000027744 -0.000049562 0.000020022 0.000015006 -0.000027264 -0.000018617 0.000021698 0.000046535 0.000067237 0.000073503 0.000101535 -0.000045159 -0.000024084 -0.000075427 0.000017897 -0.000072600 -0.000020974 0.000100431 -0.000024910 -0.000028896 -0.000056319 -0.000023237 -0.000007702 0.000005914 0.000006031 0.000013879 -0.000007752 0.000000970 0.000020098 -0.000002184 -0.000019778 0.000007092 -0.000010579 -0.000001497 -0.000002849 0.000006740 202.39999999999998 AuxInfo=1/0/N:8,7,10,9,1,2,3,4,5,6/E:(5,6,7)/CRV:3.3,10.1/rA:15ClClClOOO1CCCC3HHHHH/rB:;;;;;s4;s7;s1s2s3s7;s5s6s8;s7;s8;s8;s4;s5;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000230088 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H5Cl3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.39999999999998 0 1 AuxInfo=1/0/N:8,7,10,9,1,2,3,4,5,6/E:(5,6,7)/CRV:3.3,10.1/rA:15ClClClOOO1CCCC3HHHHH/rB:;;;;;s4;s7;s1s2s3s7;s5s6s8;s7;s8;s8;s4;s5;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6153.inp" -scrdir="/scratch/" chk=000230088-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230088 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 16 16 16 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 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 (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| 0.000191 0.000063 0.030669 0.010705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.145605e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 833.7970665040 134 296 134 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.39999999999998 AuxInfo=1/0/N:8,7,10,9,1,2,3,4,5,6/E:(5,6,7)/CRV:3.3,10.1/rA:15ClClClOOO1CCCC3HHHHH/rB:;;;;;s4;s7;s1s2s3s7;s5s6s8;s7;s8;s8;s4;s5;/rC:;;;;;;;;;;;;;;; 0.000000 3.030351 0.000000 3.016809 3.048853 0.000000 3.086112 3.198198 4.130932 0.000000 6.443180 5.356525 5.541921 3.919480 0.000000 5.453177 5.532194 4.802880 3.423203 2.324188 0.000000 2.802932 2.817470 2.818470 1.454666 3.646142 2.921699 0.000000 4.223906 3.249016 3.234211 2.478016 2.406566 2.470789 1.544744 0.000000 1.848168 1.886111 1.866375 2.473584 4.951776 4.352470 1.553156 2.587181 0.000000 5.283741 4.710526 4.453303 3.040471 1.397783 1.248294 2.503655 1.519858 3.890614 0.000000 2.934609 3.786004 2.980354 2.034713 3.965047 2.538734 1.104326 2.176960 2.155906 2.623051 0.000000 4.644598 2.942224 3.806046 2.710395 2.448704 3.318902 2.204635 1.101984 2.970875 2.162633 3.097127 0.000000 4.495080 3.467030 2.692968 3.427599 2.948642 2.911841 2.191635 1.106451 2.747319 2.128780 2.609453 1.782654 0.000000 3.426486 2.754066 4.428864 0.994447 4.047786 4.090171 2.015101 2.690069 2.685841 3.445225 2.876270 2.507088 3.651553 0.000000 7.175722 6.309762 6.332253 4.574147 0.996307 2.407549 4.388498 3.276561 5.782574 1.967853 4.525373 3.431248 3.770478 4.797015 0.000000 C4H5Cl3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.39999999999998 AuxInfo=1/0/N:8,7,10,9,1,2,3,4,5,6/E:(5,6,7)/CRV:3.3,10.1/rA:15ClClClOOO1CCCC3HHHHH/rB:;;;;;s4;s7;s1s2s3s7;s5s6s8;s7;s8;s8;s4;s5;/rC:;;;;;;;;;;;;;;; 1.1892481 0.4724416 0.4676851 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= 3403 NPrTT= 16153 LenC2= 3021 LenP2D= 9720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.29D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1760.32926531550 -1758.96093757649 1.368327739005 -1760.14312131415 -1.182183737655 -1760.54437531736 -0.401254003209 -1760.52428657901 0.020088738343 -1760.55467819835 -0.030391619334 -1760.56806386109 -0.013385662746 -1760.56869644757 -0.000632586473 -1760.56872737423 -0.000030926666 -1760.56873091403 -0.000003539798 -1760.56873465834 -0.000003744308 -1760.56873480006 -0.000000141719 -1760.56873475766 0.000000042400 -1760.56873482917 -0.000000071514 -1760.56873484283 -0.000000013661 -1760.56873484322 -0.000000000388 -1760.56873484325 -0.000000000031 -1760.56873484324 0.000000000015 -1760.56873484 18 1.755070414776e+03 -5.839886596537e+03 1.490450380413e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214927. IVT= 74272 IEndB= 74272 NGot= 402653184 MDV= 361668378 LenX= 361668378 LenY= 361649981 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= 9045 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42145416. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 8.88D-15 2.08D-09 XBig12= 1.32D+02 4.86D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 8.88D-15 2.08D-09 XBig12= 6.35D+01 2.60D+00. 45 vectors produced by pass 2 Test12= 8.88D-15 2.08D-09 XBig12= 3.87D-01 9.33D-02. 45 vectors produced by pass 3 Test12= 8.88D-15 2.08D-09 XBig12= 4.77D-04 2.52D-03. 41 vectors produced by pass 4 Test12= 8.88D-15 2.08D-09 XBig12= 2.21D-07 5.62D-05. 6 vectors produced by pass 5 Test12= 8.88D-15 2.08D-09 XBig12= 1.89D-11 5.98D-07. 3 vectors produced by pass 6 Test12= 8.88D-15 2.08D-09 XBig12= 6.04D-15 8.80D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 230 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.970 -0.890 76.126 -4.708 -2.477 81.473 120.729 -2.735 144.201 -11.578 -9.174 172.624 (Enter /mnt/data/applications/G09/g09/l716.exe) PT348.700S Thu Jan 4 20:22:28 2018 -100.73949 -100.73875 -100.73381 -18.82992 -18.79706 -18.78542 -10.09282 -10.05949 -10.01066 -9.94702 -9.21815 -9.21748 -9.21249 -7.04427 -7.04392 -7.03932 -7.03027 -7.02981 -7.02920 -7.02917 -7.02419 -7.02374 -1.03622 -0.97464 -0.95638 -0.86846 -0.77939 -0.77716 -0.74704 -0.66640 -0.58230 -0.56189 -0.49274 -0.47851 -0.45869 -0.44649 -0.43790 -0.42395 -0.40970 -0.39126 -0.36256 -0.35293 -0.32133 -0.31993 -0.31754 -0.30420 -0.29636 -0.29377 -0.28941 -0.28031 -0.26067 -0.25291 -0.10587 -0.07120 -0.06503 -0.05220 0.02517 0.03236 0.08780 0.09820 0.10789 0.11957 0.14432 0.15967 0.18213 0.18462 0.23914 0.27859 0.28353 0.29015 0.33037 0.34557 0.34788 0.36558 0.37983 0.39197 0.39454 0.45237 0.47044 0.53967 0.54699 0.57573 0.58343 0.59170 0.61541 0.63523 0.65044 0.66225 0.67971 0.70130 0.71221 0.71722 0.73307 0.75920 0.77580 0.82151 0.83671 0.84942 0.88035 0.88718 0.92482 0.94830 0.95222 0.98764 1.01575 1.07666 1.11456 1.15175 1.33015 1.54423 1.63548 1.67198 5.83778 5.84186 5.85442 5.86571 5.87968 5.88640 5.88905 5.89166 5.89835 8.55987 8.69957 8.71795 22.32557 22.42079 22.52418 22.60580 41.42779 41.46662 41.51353 217.43499 217.58128 217.60403 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl O O O C C C C H H H H H 0.147787 0.066649 0.102261 -0.380807 -0.409747 -0.224169 0.029540 -0.481754 -0.644153 0.221424 0.315353 0.265700 0.263090 0.343767 0.385061 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl O O O C C C C 0.147787 0.066649 0.102261 -0.037041 -0.024686 -0.224169 0.344892 0.047036 -0.644153 0.221424 0.00000 -5.96846081e-01 4.90716742e-02 9.07074671e-01 8.79704750e+01 -8.90263280e-01 7.61263757e+01 -4.70794982e+00 -2.47659400e+00 8.14726153e+01 -6.2577 -3.9796 -0.0035 -0.0032 -0.0021 3.3152 33.2743 55.1178 72.5487 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 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 33.2304 55.0610 72.5446 124.8036 180.3142 182.1125 213.6575 247.4856 268.3971 330.9034 353.9154 380.6581 394.0492 486.9094 526.7183 529.7483 622.6313 669.6679 725.1661 746.4942 867.0813 889.2121 965.0602 1036.9039 1063.0688 1097.0708 1164.4170 1253.9786 1277.8888 1292.4597 1365.6300 1382.4693 1441.1350 1670.8366 3017.7099 3066.5566 3098.2138 3510.5124 3515.3103 7.7623 7.3692 8.1792 6.9317 9.8661 12.9648 12.7124 11.2165 16.9889 7.2831 2.6830 1.7374 3.5196 3.7797 3.0628 3.7736 2.5874 1.7350 8.7850 9.2697 3.1241 5.1620 2.7325 4.9844 2.2563 3.3426 1.1752 1.3259 1.3846 1.5558 1.6959 1.1815 1.0849 8.7891 1.0623 1.0860 1.0978 1.0639 1.0656 0.0051 0.0132 0.0254 0.0636 0.1890 0.2533 0.3419 0.4048 0.7211 0.4699 0.1980 0.1483 0.3220 0.5280 0.5006 0.6239 0.5910 0.4584 2.7219 3.0435 1.3839 2.4048 1.4994 3.1575 1.5024 2.3703 0.9388 1.2284 1.3322 1.5312 1.8634 1.3304 1.3275 14.4565 5.6997 6.0168 6.2085 7.7250 7.7581 0.8818 2.1418 0.4696 2.3123 1.1363 0.6240 0.3766 2.1006 0.8068 10.0403 34.7367 93.3970 20.5032 47.5869 41.2647 125.2598 70.7170 86.3084 112.7475 134.3783 15.1576 4.0704 52.3241 52.1945 268.6326 26.4535 24.6835 25.4498 35.3421 41.6602 68.3633 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