Gaussian 09 GINC-KIMIK2020 CBGUSER 000078543 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 155.56 0 1 AuxInfo=1/0/N:11,9,10,2,4,7,8,3,6,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:24ClCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s5;s7;s8;s9s10;s2;s2;s3;s3;s4;s4;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26079.inp" -scrdir="/scratch/" chk=000078543.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078543 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 6 3 4 12 13 5 14 15 6 16 17 7 8 18 19 9 20 10 21 11 22 11 23 24 1.7789 1.5337 1.5337 1.0975 1.0963 1.5081 1.0979 1.098 1.5259 1.097 1.0967 1.3867 1.3868 1.0941 1.0942 1.3949 1.0863 1.3949 1.0863 1.3947 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 3 4 4 12 2 2 2 5 5 14 2 2 2 6 6 16 3 3 7 1 1 1 4 4 18 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 8 8 4 18 19 18 19 19 9 20 20 10 21 21 11 22 22 11 23 23 10 24 24 112.8882 109.3226 108.4979 109.2008 110.2262 106.5009 113.7454 109.5638 109.5354 109.1909 109.1652 105.2954 113.1392 109.4465 109.1704 109.6549 108.474 106.7502 119.4075 119.4083 121.1842 111.9774 107.5629 107.7069 110.2742 110.8978 108.274 119.4115 121.1371 119.4513 119.3972 121.1368 119.4659 120.0001 120.0025 119.9974 120.0035 119.9998 119.9967 120.0036 120.0048 119.9916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 4 4 4 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 2 2 14 14 15 15 2 2 2 16 16 16 17 17 17 3 3 8 8 3 3 7 7 5 5 20 20 5 5 21 21 7 7 22 22 8 8 23 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 7 8 7 8 7 8 1 18 19 1 18 19 1 18 19 9 20 9 20 10 21 10 21 11 22 11 22 11 23 11 23 10 24 10 24 9 24 9 24 179.6469 -57.8425 57.191 -58.5955 63.915 178.9486 57.17 179.6806 -65.2859 177.0539 -60.3447 56.1635 55.2277 177.8291 -65.6627 -61.4416 61.1598 177.668 -89.9717 90.0035 147.3128 -32.7121 32.6879 -147.337 60.871 -179.3954 -59.4713 -61.6145 58.1192 178.0433 -177.845 -58.1113 61.8128 179.9852 0.1244 0.0105 -179.8503 -179.9814 -0.1224 -0.0067 179.8523 -0.0061 -179.96 179.857 -0.0969 -0.0015 179.9577 -179.8628 0.0963 -0.0019 -179.9818 179.952 -0.0279 0.0057 179.9856 -179.9535 0.0265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 144 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= 4656 NPrTT= 22847 LenC2= 4283 LenP2D= 14547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.03D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00287 0.00321 0.00412 0.01603 0.02149 0.02158 0.02158 0.02175 0.02181 0.02209 0.02214 0.02237 0.03434 0.03547 0.04089 0.04346 0.04793 0.04859 0.05459 0.05596 0.08233 0.08517 0.09119 0.12088 0.12571 0.12839 0.13976 0.15731 0.15997 0.16000 0.16000 0.16014 0.16078 0.19449 0.21397 0.21939 0.22002 0.22031 0.22083 0.22471 0.23444 0.24816 0.28608 0.29200 0.30125 0.32245 0.33892 0.33911 0.33960 0.34075 0.34158 0.34265 0.34457 0.34744 0.35156 0.35246 0.35265 0.35271 0.35504 0.42321 0.42680 0.45657 0.46374 0.47601 0.51801 RFO step: Lambda=-4.35849152D-09. 1 2 0.00086237 0.00000041 0.00000033 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3.59284 2.93606 2.91645 2.09520 2.09062 2.87635 2.09404 2.09458 2.88736 2.09289 2.10199 2.68245 2.68075 2.07970 2.08128 2.66961 2.07407 2.67187 2.07404 2.67340 2.07131 2.67177 2.07143 2.07080 1.95713 1.90713 1.91096 1.91678 1.90918 1.86013 1.96316 1.90137 1.89174 1.91954 1.92101 1.86412 1.99803 1.92129 1.90742 1.90901 1.86476 1.85739 2.10513 2.11232 2.06526 1.93994 1.82239 1.82886 1.96592 1.96719 1.92934 2.11113 2.08294 2.08911 2.11123 2.08259 2.08935 2.09687 2.09251 2.09379 2.09652 2.09245 2.09420 2.08536 2.09887 2.09895 3.13831 -1.01194 1.01024 -1.01543 1.11751 3.13969 1.01582 -3.13443 -1.11224 3.12995 -0.99454 1.03946 1.00602 -3.11848 -1.08448 -1.02973 1.12896 -3.12023 -1.42372 1.68388 2.73685 -0.43874 0.68766 -2.48793 1.14643 -3.09857 -0.90076 -1.01883 1.01936 -3.06601 -3.02259 -0.98440 1.21340 3.10748 -0.03879 -0.00102 3.13590 -3.10682 0.03944 0.00154 -3.13538 -0.00042 3.13738 -3.13733 0.00048 -0.00061 -3.13772 3.13629 -0.00081 0.00137 3.13908 -3.13643 0.00127 -0.00086 -3.13856 3.13624 -0.00147 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00008 -0.00003 -0.00001 0.00000 -0.00009 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00005 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00004 0.00000 0.00006 -0.00001 0.00003 0.00001 -0.00008 -0.00005 0.00003 0.00005 0.00004 -0.00001 0.00002 0.00005 -0.00004 -0.00001 -0.00001 0.00003 0.00002 -0.00005 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00002 -0.00004 0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00002 0.00025 0.00024 0.00022 0.00028 0.00027 0.00025 0.00029 0.00028 0.00027 0.00031 0.00027 0.00030 0.00035 0.00030 0.00033 0.00028 0.00023 0.00026 0.00070 0.00077 0.00078 0.00085 0.00068 0.00075 0.00017 0.00017 0.00018 0.00018 0.00018 0.00019 0.00022 0.00022 0.00023 0.00001 -0.00004 -0.00005 -0.00010 0.00000 0.00001 0.00006 0.00007 0.00000 0.00000 0.00004 0.00005 -0.00001 0.00000 -0.00002 -0.00002 0.00005 0.00005 0.00005 0.00005 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00003 0.00001 0.00003 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00003 0.00001 0.00001 -0.00004 0.00001 0.00003 -0.00002 -0.00004 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00005 0.00006 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00014 0.00017 0.00013 0.00009 0.00012 0.00008 0.00011 0.00013 0.00009 0.00031 0.00028 0.00030 0.00036 0.00033 0.00035 0.00031 0.00028 0.00030 0.00012 0.00004 0.00010 0.00002 0.00010 0.00002 0.00001 0.00006 0.00004 0.00004 0.00009 0.00007 0.00002 0.00006 0.00004 0.00000 0.00004 0.00008 0.00011 0.00000 -0.00002 -0.00007 -0.00010 -0.00005 -0.00001 -0.00009 -0.00005 0.00005 0.00001 0.00007 0.00003 0.00003 -0.00001 -0.00001 -0.00005 -0.00002 0.00001 0.00002 0.00006 -0.00011 0.00010 -0.00004 -0.00001 0.00001 -0.00008 0.00000 0.00000 0.00003 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00006 -0.00002 0.00004 0.00003 0.00006 0.00002 -0.00008 -0.00008 0.00004 0.00007 0.00002 -0.00005 0.00002 0.00006 -0.00004 0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00005 0.00007 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00040 0.00041 0.00035 0.00037 0.00038 0.00032 0.00040 0.00041 0.00036 0.00062 0.00055 0.00060 0.00071 0.00063 0.00068 0.00059 0.00051 0.00056 0.00082 0.00081 0.00088 0.00087 0.00078 0.00077 0.00018 0.00023 0.00022 0.00023 0.00027 0.00026 0.00024 0.00028 0.00027 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00005 -0.00001 -0.00005 0.00000 0.00004 0.00001 0.00005 0.00001 0.00008 0.00004 0.00003 0.00000 -0.00007 -0.00004 -0.00004 0.00000 3.59274 2.93616 2.91641 2.09518 2.09064 2.87627 2.09404 2.09458 2.88739 2.09290 2.10199 2.68248 2.68078 2.07970 2.08128 2.66960 2.07408 2.67187 2.07405 2.67342 2.07132 2.67178 2.07143 2.07080 1.95708 1.90707 1.91094 1.91682 1.90922 1.86019 1.96318 1.90129 1.89166 1.91958 1.92108 1.86414 1.99798 1.92131 1.90749 1.90897 1.86477 1.85739 2.10515 2.11233 2.06522 1.93989 1.82246 1.82887 1.96590 1.96718 1.92935 2.11114 2.08292 2.08911 2.11126 2.08257 2.08935 2.09689 2.09249 2.09380 2.09653 2.09244 2.09421 2.08534 2.09888 2.09896 3.13870 -1.01153 1.01059 -1.01506 1.11789 3.14002 1.01622 -3.13401 -1.11189 3.13058 -0.99399 1.04005 1.00672 -3.11785 -1.08380 -1.02914 1.12947 -3.11967 -1.42289 1.68470 2.73772 -0.43787 0.68844 -2.48716 1.14661 -3.09834 -0.90055 -1.01860 1.01963 -3.06575 -3.02235 -0.98412 1.21368 3.10749 -0.03878 -0.00100 3.13591 -3.10682 0.03943 0.00152 -3.13541 -0.00048 3.13737 -3.13737 0.00048 -0.00057 -3.13771 3.13634 -0.00080 0.00145 3.13912 -3.13640 0.00127 -0.00093 -3.13860 3.13620 -0.00146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.004550 0.000862 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.283358e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 6 3 4 12 13 5 14 15 6 16 17 7 8 18 19 9 20 10 21 11 22 11 23 24 1.9012 1.5537 1.5433 1.1087 1.1063 1.5221 1.1081 1.1084 1.5279 1.1075 1.1123 1.4195 1.4186 1.1005 1.1014 1.4127 1.0976 1.4139 1.0975 1.4147 1.0961 1.4138 1.0962 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 3 4 4 12 2 2 2 5 5 14 2 2 2 6 6 16 3 3 7 1 1 1 4 4 18 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 8 8 4 18 19 18 19 19 9 20 20 10 21 21 11 22 22 11 23 23 10 24 24 112.1352 109.2703 109.4898 109.8234 109.3881 106.5775 112.481 108.9402 108.3888 109.9815 110.0658 106.8062 114.4788 110.0816 109.2873 109.3781 106.843 106.4204 120.6149 121.0269 118.3304 111.1504 104.4152 104.7861 112.6387 112.7117 110.5433 120.9587 119.3436 119.6972 120.9646 119.3238 119.7111 120.1421 119.892 119.9656 120.122 119.8888 119.9887 119.4822 120.2564 120.2611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 4 4 4 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 2 2 14 14 15 15 2 2 2 16 16 16 17 17 17 3 3 8 8 3 3 7 7 5 5 20 20 5 5 21 21 7 7 22 22 8 8 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 7 8 7 8 7 8 1 18 19 1 18 19 1 18 19 9 20 9 20 10 21 10 21 11 22 11 22 11 23 11 23 10 24 10 24 9 24 9 179.8116 -57.9801 57.8826 -58.1796 64.0287 179.8913 58.2023 -179.5894 -63.7268 179.3332 -56.9828 59.5565 57.6406 -178.6755 -62.1361 -58.9991 64.6849 -178.7758 -81.5729 96.4795 156.8097 -25.1379 39.3998 -142.5478 65.6854 -177.5349 -51.6098 -58.3744 58.4052 -175.6696 -173.1818 -56.4022 69.523 178.0453 -2.2224 -0.0586 179.6737 -178.0076 2.26 0.0882 -179.6442 -0.0242 179.7589 -179.7555 0.0275 -0.035 -179.7778 179.6964 -0.0464 0.0785 179.8558 -179.7044 0.0729 -0.0493 -179.8265 179.6933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 155.56 AuxInfo=1/0/N:11,9,10,2,4,7,8,3,6,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:24ClCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s5;s7;s8;s9s10;s2;s2;s3;s3;s4;s4;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.202114 0.000000 4.622740 1.533731 0.000000 2.743076 1.533697 2.556232 0.000000 5.530715 2.547456 1.508112 3.911126 0.000000 1.778864 2.553425 3.921414 1.525920 5.100291 0.000000 5.873692 3.362377 2.500218 4.709592 1.386705 5.823605 0.000000 6.395198 3.362733 2.500305 4.714327 1.386795 5.797645 2.416124 0.000000 6.998093 4.591312 3.782014 6.019373 2.401729 7.049706 1.394853 2.789904 0.000000 7.441131 4.591517 3.782026 6.023050 2.401676 7.028242 2.789672 1.394905 2.415948 0.000000 7.707623 5.095869 4.281292 6.578801 2.773180 7.578826 2.415816 2.416134 1.394689 1.394957 0.000000 3.514542 1.097541 2.161229 2.159636 2.785530 2.757857 3.773164 3.157241 4.800104 4.332676 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0.34519 -0.10839 -0.46131 0.15908 -0.44625 0.17906 -0.55955 0.22289 -0.14027 0.21026 0.16738 -0.38640 0.30535 0.11009 0.13040 -0.36324 0.18319 0.70874 -0.21431 -0.68873 0.82614 -0.33530 0.10667 0.02242 0.15822 0.15518 0.23979 0.57582 0.38576 0.10366 0.22876 0.73658 -0.30704 -2.83802 0.19329 0.89080 -0.83507 -0.12824 -0.01850 -0.02282 0.14981 0.05675 0.20882 -0.18322 0.02386 -0.01922 -0.40738 0.24677 -1.04726 -3.83803 0.37933 -0.10255 -0.02493 -0.52492 0.09374 0.26787 0.11367 -0.64051 0.10846 0.23128 0.24282 -0.04380 -0.97305 0.32705 0.62928 0.23637 -0.08521 0.65370 0.71034 0.23848 0.55594 -1.84733 -0.17166 0.03047 0.30352 3.63165 -1.24558 -0.04962 0.10901 1.00164 -2.13573 0.00269 -0.00608 0.00895 0.00720 -0.09050 0.07092 -0.10844 -0.00016 0.04390 0.03091 0.00432 -0.00121 -0.07032 -0.03094 0.00156 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74380 1.22408 0.97349 1.01239 1.07951 0.92049 1.80297 1.78353 1.80240 0.22750 0.22865 0.22765 0.92384 0.68189 0.91589 0.97698 0.53262 0.96447 1.17427 0.81423 0.72729 0.59751 0.84868 0.93169 0.89206 0.03207 0.20340 0.13811 1.17422 0.81413 0.72233 0.68351 0.87175 0.92407 0.89970 0.07014 0.22425 0.17586 1.17427 0.81424 0.72630 0.58633 0.86129 0.91957 0.89396 0.02578 0.21611 0.12844 1.17436 0.81391 0.75951 0.35213 0.88941 0.90241 0.81615 -0.09996 -0.17719 0.04502 1.17432 0.81413 0.72812 0.77772 0.95161 0.74280 0.95263 0.21084 0.06065 0.23514 1.17434 0.81401 0.75237 0.52909 0.90359 0.90677 0.83120 0.13187 0.14307 0.24278 1.17434 0.81401 0.75224 0.52791 0.90189 0.91430 0.82551 0.11071 0.22096 0.19027 1.17438 0.81411 0.75638 0.50425 0.89830 0.91321 0.81253 0.04688 0.15987 0.15494 1.17438 0.81411 0.75629 0.50390 0.90078 0.90404 0.81919 0.07195 0.07479 0.21603 1.17437 0.81415 0.75483 0.51459 0.91262 0.89501 0.82018 0.16451 0.02631 0.17151 0.51780 0.27592 0.51557 0.24893 0.51830 0.27966 0.51766 0.27504 0.51582 0.25646 0.51620 0.27553 0.51587 0.21352 0.51461 0.22570 0.52089 0.23558 0.52124 0.23781 0.52117 0.24972 0.52126 0.25038 0.52063 0.24760 0.0628 1.9877 0.5483 2.0629 -73.4277 -71.0185 -74.2875 -9.8652 -4.8992 -4.2276 -0.5165 1.8927 -1.3763 -9.8652 -4.8992 -4.2276 130.9807 24.1656 14.8151 46.1432 37.1090 0.7628 32.4231 9.8847 5.4855 -0.5254 -3724.7242 -482.7851 -295.3704 -287.2591 -156.5713 -110.8998 -25.6647 -55.7696 -22.5900 -714.5206 -684.0867 -130.4275 -41.1177 -20.4931 -33.0657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.56 AuxInfo=1/0/N:11,9,10,2,4,7,8,3,6,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:24ClCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s5;s7;s8;s9s10;s2;s2;s3;s3;s4;s4;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.347837 0.000000 4.738060 1.553698 0.000000 2.836481 1.543319 2.569590 0.000000 5.663099 2.557210 1.522101 3.927621 0.000000 1.901249 2.582741 3.954128 1.527924 5.139213 0.000000 5.878948 3.331641 2.555855 4.712745 1.419492 5.802147 0.000000 6.685418 3.469920 2.560297 4.815904 1.418593 5.954683 2.436919 0.000000 7.026394 4.584107 3.858739 6.040146 2.464511 7.045086 1.412697 2.819659 0.000000 7.716073 4.686605 3.862697 6.122075 2.464842 7.172295 2.819926 1.413895 2.443177 0.000000 7.870508 5.148585 4.374968 6.648265 2.853307 7.655629 2.450353 2.450396 1.414704 1.413842 0.000000 3.748055 1.108730 2.186386 2.184416 2.789145 2.825573 3.709132 3.277441 4.752415 4.423485 5.054007 0.000000 2.892953 1.106309 2.187433 2.177002 2.791791 2.828111 3.079751 3.879619 4.279298 4.888673 5.057578 1.775705 0.000000 5.365741 2.181641 1.108120 2.788866 2.167360 4.220188 3.435023 2.682797 4.612705 4.083197 4.875687 2.535409 3.095500 0.000000 4.800392 2.174640 1.108401 2.779516 2.168648 4.217169 2.739130 3.392189 4.120036 4.582424 4.877304 3.090778 2.527240 1.779534 0.000000 2.992739 2.186819 2.795883 1.107512 4.216574 2.164273 4.816134 5.296138 6.210356 6.591483 6.984616 3.102786 2.547681 3.104620 2.546795 0.000000 3.802466 2.180173 2.805902 1.112326 4.220608 2.134645 5.244310 4.877265 6.546943 6.257013 6.983505 2.528966 3.093753 2.565812 3.123474 1.777732 0.000000 2.422331 3.545243 4.766357 2.200048 6.069605 1.100527 6.767121 6.883757 8.054174 8.153483 8.678313 3.830224 3.849602 4.893257 4.904867 2.527671 2.477633 0.000000 2.428284 2.820364 4.276992 2.201590 5.279830 1.101365 6.023443 5.880445 7.148024 7.028257 7.597991 2.615584 3.117262 4.475972 4.781733 3.102561 2.566417 1.809652 0.000000 5.404638 3.348762 2.755571 4.541291 2.178653 5.578534 1.097552 3.432721 2.176379 3.917462 3.442448 3.980738 2.865932 3.772585 2.563001 4.434224 5.227841 6.490509 5.963097 0.000000 6.874922 3.590445 2.762942 4.730348 2.177615 5.858151 3.432717 1.097535 3.917177 2.177593 3.442473 3.236629 4.258158 2.456472 3.701552 5.320745 4.551234 6.705695 5.703517 4.341121 0.000000 7.446223 5.363817 4.731999 6.775126 3.453961 7.707233 2.177273 3.915732 1.096091 3.437851 2.179871 5.610014 4.883676 5.568665 4.831929 6.848038 7.384315 8.712807 7.860468 2.502699 5.013248 0.000000 8.574836 5.518775 4.737339 6.904256 3.454134 7.912793 3.916058 2.178365 3.438200 1.096151 2.179393 5.108799 5.812509 4.776445 5.522786 7.454409 6.922246 8.875149 7.665571 5.013593 2.504097 4.346201 0.000000 8.818374 6.205805 5.470759 7.719140 3.949124 8.678506 3.444331 3.444636 2.182766 2.182040 1.095819 6.058374 6.061882 5.951805 5.953312 8.063752 8.061731 9.717570 8.575602 4.348043 4.348439 2.514332 2.513961 0.000000 2.1628423 0.3325422 0.3084479 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= 142 142 142 142 142 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 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= 4656 NPrTT= 22847 LenC2= 4269 LenP2D= 14433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.14D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -848.077298200863 -848.152571249624 -0.075273048761 -848.285569459315 -0.132998209692 -848.286200419208 -0.000630959893 -848.289994120744 -0.003793701535 -848.290179852447 -0.000185731703 -848.290194826902 -0.000014974455 -848.290131959654 0.000062867248 -848.290132116495 -0.000000156841 -848.290132084289 0.000000032206 -848.290132169326 -0.000000085037 -848.290132172115 -0.000000002789 -848.290132172332 -0.000000000217 -848.290132172339 -0.000000000008 -848.290132172 14 8.455573837229e+02 -3.256821022851e+03 9.317630844001e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.47247693e-02 7.82025628e-01 2.15721425e-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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004316512 -0.040617217 -0.007912981 0.000573503 0.000057957 0.000564754 -0.000529965 0.004404718 0.005937456 0.003507005 -0.005009584 -0.002780587 -0.030369892 0.009139517 0.012191658 0.001070697 0.036760429 0.009019542 0.006136549 -0.014202695 0.002823254 0.008214659 0.009088252 -0.009911742 0.004517619 -0.012061152 0.002889336 0.006302005 0.008148152 -0.008095688 0.012585423 -0.003429825 -0.004810238 0.001623129 0.002803871 -0.006923268 -0.001380869 -0.006229409 -0.001641183 -0.001632783 0.007389664 -0.000270181 -0.003051003 -0.004153273 0.005437209 -0.001932684 -0.002946775 0.006302341 -0.001471162 0.008409796 0.000799815 -0.005358879 0.000734184 0.001655232 0.001331791 0.002044211 -0.005170060 -0.004914012 -0.002639355 0.004461445 -0.004161323 0.005859760 -0.000038102 0.003086707 -0.006028699 0.001569252 0.003980292 0.004154934 -0.003929500 0.006189703 -0.001677461 -0.002167765 0.040617217 0.009208924 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -848.300227969543 -848.300254287584 -0.000026318041 -848.300254345167 -0.000000057583 -848.300254367274 -0.000000022107 -848.300254392023 -0.000000024750 -848.300254392886 -0.000000000863 -848.300254392931 -0.000000000044 -848.300254392942 -0.000000000012 -848.300254393 8 8.448257582557e+02 -3.233553167275e+03 9.205977601847e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -100.679420 -9.955872 -9.912355 -9.911491 -9.904031 -9.903699 -9.902611 -9.901868 -9.901063 -9.901024 -9.898107 -9.158125 -6.983698 -6.970421 -6.970152 -0.775968 -0.768181 -0.721567 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1.289582 1.324578 1.419893 1.496950 5.909201 5.920827 5.935854 8.659343 22.323042 22.483719 22.538789 22.556167 22.590914 22.639155 22.661776 22.676143 22.679426 22.779611 217.531351 137.017162 15.958428 15.955769 15.957814 15.956027 15.955914 15.956343 15.955087 15.956575 15.955411 15.958107 21.398247 20.479940 20.497148 20.497554 1.518027 2.066955 1.707251 1.833571 1.602672 1.739365 1.587866 1.428103 1.425977 1.343305 1.000307 0.986791 1.043138 1.309032 1.282786 1.241777 1.222045 1.302009 1.344019 1.263071 1.414924 1.243228 1.148587 1.285709 1.436889 1.234525 2.314623 2.289985 1.132580 1.208236 1.367655 1.437105 2.367260 1.057378 1.167426 1.183385 1.392113 1.100519 1.088089 1.132152 1.135752 1.265422 1.020262 1.338591 1.255083 1.337111 1.187619 1.206936 1.123988 1.204327 1.458581 1.263806 1.151525 1.277787 1.191755 1.218119 1.405303 1.319794 1.215559 1.199379 1.637652 1.458441 1.526949 1.625608 1.811171 1.655725 1.628252 1.845536 1.623220 2.041493 1.835730 2.073362 1.816325 2.186236 1.514534 2.462479 2.224037 1.938129 2.001276 2.172414 1.890008 2.780682 2.162210 3.044193 2.109943 2.693700 1.830136 3.230313 2.971118 2.847205 2.357571 2.977760 2.923689 3.045479 3.001646 2.941544 3.050140 3.252976 3.067848 2.865465 2.881557 2.859915 2.724173 2.663214 2.731817 2.601789 2.554303 2.624793 2.703591 2.720352 2.696463 2.703254 2.748159 2.914215 16.522105 16.544206 16.544889 34.755807 57.408589 57.412554 57.409485 57.406371 57.401004 57.394362 57.383891 57.389240 57.388072 57.381676 561.698876 8.448257582557D+02 PT859.100S 2017-06-13T09:37:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl C C C C C C C C C C H H H H H H H H H H H H H -0.022175 -0.359323 -0.559962 -0.346283 0.524245 -0.647981 -0.429109 -0.432151 -0.234854 -0.235452 -0.248083 0.206275 0.235493 0.202042 0.207298 0.227727 0.208267 0.270612 0.259688 0.243528 0.240951 0.229111 0.228365 0.231773 0.00000 -9.90370 -9.90261 -9.90187 -9.90106 -9.90102 -9.89811 -9.15812 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8.65934 22.32304 22.48372 22.53879 22.55617 22.59091 22.63916 22.66178 22.67614 22.67943 22.77961 217.53135 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 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 -100.67942 -9.95587 -9.91236 -9.91149 -9.90403 -9.90370 -9.90261 -9.90187 -9.90106 -9.90102 -9.89811 -9.15812 -6.98370 -6.97042 -6.97015 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2.30331 -1.41653 -2.10526 0.00518 -0.00911 -0.00321 -0.02586 -0.05113 0.02654 -0.06007 0.11656 0.01869 0.01944 0.00140 0.01531 -0.04762 0.06078 -0.00512 0.00000 -0.00003 -0.00016 -0.00002 -0.00035 -0.00032 -0.00012 0.00003 -0.00011 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.02848 -0.01389 0.03126 -0.04949 -0.00035 0.05840 0.06180 0.00036 0.04923 -0.07291 0.13833 0.00958 0.00142 -0.11172 -0.01682 0.06756 0.02028 0.05408 0.08144 0.12374 -0.00375 0.09759 -0.01253 -0.00024 0.10360 -0.04780 0.00493 0.00265 -0.00004 -0.00081 0.00030 -0.00060 0.00030 0.02182 -0.02734 0.04603 -0.01293 -0.02408 0.01608 -0.03584 -0.02184 0.01175 0.03871 -0.00008 0.00648 0.01338 0.02119 0.03619 -0.02261 0.03610 0.08097 -0.00576 -0.11846 0.05511 -0.03566 -0.01771 0.02668 -0.09602 -0.04368 -0.01123 0.03288 0.01005 0.03322 -0.01697 -0.03427 -0.05162 -0.11070 0.00210 0.02655 0.05733 0.05480 -0.01080 0.00408 -0.03776 0.00440 -0.02350 -0.04738 0.00216 -0.01323 -0.02439 0.01316 0.10028 -0.12585 0.12552 -0.02038 0.05518 -0.00393 -0.00321 0.02654 0.02645 -0.06511 -0.03629 0.08635 0.12406 -0.04265 0.16221 0.11330 0.03067 -0.06916 0.00917 -0.10866 -0.17855 0.01900 0.21232 0.80065 0.11394 -0.01301 -0.15342 -0.87162 0.54512 0.13276 0.07147 -0.37140 -0.65271 -0.00025 0.00096 0.00047 0.00154 0.02112 -0.00640 0.01025 0.00031 -0.00545 -0.00407 -0.00080 0.00194 0.00270 0.01270 0.00029 0.00000 0.00003 -0.00064 -0.00017 0.00243 0.00225 0.00133 -0.00025 0.00090 -0.00008 -0.00041 -0.00015 -0.00001 -0.00009 0.00004 -0.00604 0.00237 -0.00119 0.00224 -0.00012 -0.00559 -0.00561 -0.00041 -0.00212 0.00481 0.07726 0.00455 -0.00008 -0.05026 -0.00417 0.07053 0.01940 0.04996 0.07544 0.11528 -0.00269 0.09518 -0.01504 0.00087 0.10239 -0.05073 0.00400 0.00215 -0.00001 -0.00283 -0.00095 -0.00133 0.00618 0.23277 -0.05989 0.54343 -0.02121 -0.47757 0.02293 -0.50051 -0.36418 0.15664 0.16829 0.05686 0.33626 0.41090 0.00495 0.27726 -0.12139 0.28340 0.66909 -0.05067 -0.85678 0.70872 -0.27814 0.01032 0.09528 0.09059 0.03075 0.24486 0.63114 0.32261 0.25640 -0.07807 0.55386 -0.90677 -2.57442 -0.44655 0.78323 0.41043 0.50481 0.06114 -0.08667 -0.01700 0.08118 0.26140 -0.08252 0.10545 0.21970 -0.03817 -0.06680 0.29905 -4.01351 0.36897 -0.03968 0.20395 0.07024 0.01481 0.18149 0.16761 -0.38466 0.13654 0.35393 -0.12598 0.33575 -0.90794 0.26847 0.63904 0.22414 -0.02105 0.53428 0.85151 0.18549 -0.68904 -1.68375 -0.26154 0.05277 0.51248 3.12650 -1.94747 -0.37717 -0.20931 1.04973 2.12319 -0.00148 -0.00715 0.00816 0.00994 -0.09521 0.06611 -0.10212 -0.00265 0.03692 0.01257 -0.00402 -0.04038 -0.05514 -0.04014 0.00207 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74382 1.22405 0.97382 1.01263 1.07880 0.93060 1.80255 1.78220 1.80277 0.22793 0.22941 0.22800 0.91398 0.65660 0.91612 0.99398 0.57524 0.99518 1.17431 0.81424 0.72640 0.61213 0.83988 0.92547 0.88640 0.03420 0.19834 0.14043 1.17426 0.81417 0.72096 0.69585 0.86157 0.91795 0.89439 0.07207 0.22530 0.17657 1.17430 0.81426 0.72627 0.59758 0.85888 0.90592 0.89615 0.02357 0.19407 0.14001 1.17443 0.81397 0.75747 0.39519 0.87748 0.89818 0.79494 -0.09152 -0.20540 0.08156 1.17449 0.81409 0.73260 0.78970 0.94442 0.67296 0.95512 0.19381 0.08937 0.22525 1.17439 0.81405 0.75180 0.55100 0.89361 0.90425 0.81334 0.13213 0.12317 0.24345 1.17440 0.81405 0.75191 0.55177 0.88912 0.91492 0.80554 0.10402 0.21447 0.20422 1.17442 0.81415 0.75572 0.52055 0.88590 0.91839 0.79782 0.04328 0.14799 0.17133 1.17442 0.81415 0.75580 0.51773 0.89049 0.90743 0.80392 0.08544 0.05546 0.22038 1.17442 0.81418 0.75462 0.53295 0.90300 0.89600 0.80407 0.15968 0.01283 0.19187 0.51288 0.28194 0.51127 0.25579 0.51365 0.28633 0.51228 0.28141 0.51058 0.26146 0.50916 0.28661 0.51199 0.22194 0.51079 0.23194 0.51613 0.25118 0.51662 0.25386 0.51628 0.26010 0.51636 0.26082 0.51603 0.25689 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 C C C C C C C C C C H H H H H H H H H H H H H -0.087684 -0.351813 -0.553082 -0.330994 0.503687 -0.591821 -0.401180 -0.424427 -0.229553 -0.225231 -0.243620 0.205175 0.232939 0.200017 0.206319 0.227962 0.204237 0.266067 0.257269 0.232687 0.229525 0.223618 0.222826 0.227080 0.00000 6.91959743e-02 9.29145259e-01 1.21028042e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1759 2.3617 0.3076 2.3881 -74.4120 -71.4235 -74.6367 -11.5241 -4.2917 -3.5334 -0.9213 2.0673 -1.1460 -11.5241 -4.2917 -3.5334 140.2605 30.5659 5.1826 51.5873 48.0657 -8.6399 29.8671 11.4620 2.6250 -0.5154 -3875.4248 -548.3258 -257.9029 -367.5188 -100.9217 -159.4315 -25.2008 -5.4307 -19.4828 -757.5440 -696.1330 -141.0396 -35.1511 -9.5720 -47.8381 0 -848.3002544 5.94E-9 9.352E-6 -0.6849367,1.5369595,-0.8520228,-8.5678706,-3.1907884,-2.6269656 C01 [X(C10H13Cl1)] 0.069196 0.9291453 0.121028 @ 0.000004478 0.000015880 0.000005682 -0.000031235 -0.000008265 -0.000023247 0.000042499 0.000003502 0.000007343 0.000016962 0.000010712 0.000004896 -0.000025686 0.000002358 0.000012399 -0.000008928 -0.000016345 -0.000003467 0.000002769 -0.000002754 -0.000000552 0.000007806 -0.000000959 -0.000007235 -0.000000963 0.000000035 0.000008694 0.000000513 -0.000000736 0.000002551 0.000001477 -0.000007698 -0.000004282 0.000005749 0.000002501 0.000002770 0.000001674 -0.000003924 0.000004777 -0.000005391 0.000004944 -0.000005724 -0.000006199 0.000002952 -0.000000859 -0.000002833 0.000005178 0.000000606 -0.000002372 0.000002957 -0.000004604 0.000000988 0.000007840 -0.000002224 0.000002195 -0.000001275 -0.000004668 -0.000003935 -0.000000076 0.000004553 0.000000650 -0.000001993 -0.000005746 -0.000002525 -0.000003348 0.000008121 0.000002435 -0.000005151 -0.000003007 -0.000000129 -0.000006335 0.000003224 155.56 AuxInfo=1/0/N:11,9,10,2,4,7,8,3,6,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:24ClCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s5;s7;s8;s9s10;s2;s2;s3;s3;s4;s4;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000078543 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H13Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 155.56 0 1 AuxInfo=1/0/N:11,9,10,2,4,7,8,3,6,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:24ClCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s5;s7;s8;s9s10;s2;s2;s3;s3;s4;s4;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32136.inp" -scrdir="/scratch/" chk=000078543-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 000078543 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000129 0.000037 0.091059 0.035145 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.023060e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 619.8294220194 144 328 144 45 45 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 0 155.56 AuxInfo=1/0/N:11,9,10,2,4,7,8,3,6,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:24ClCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s5;s7;s8;s9s10;s2;s2;s3;s3;s4;s4;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.347836 0.000000 4.738060 1.553698 0.000000 2.836481 1.543318 2.569590 0.000000 5.663098 2.557211 1.522101 3.927621 0.000000 1.901249 2.582740 3.954128 1.527924 5.139213 0.000000 5.878948 3.331641 2.555855 4.712744 1.419492 5.802147 0.000000 6.685417 3.469920 2.560297 4.815903 1.418592 5.954683 2.436918 0.000000 7.026394 4.584108 3.858739 6.040146 2.464511 7.045086 1.412698 2.819659 0.000000 7.716072 4.686605 3.862697 6.122075 2.464841 7.172295 2.819925 1.413896 2.443176 0.000000 7.870508 5.148586 4.374969 6.648265 2.853307 7.655629 2.450353 2.450397 1.414704 1.413842 0.000000 3.748054 1.108730 2.186385 2.184416 2.789145 2.825573 3.709131 3.277440 4.752415 4.423485 5.054008 0.000000 2.892952 1.106309 2.187433 2.177001 2.791791 2.828111 3.079750 3.879619 4.279298 4.888673 5.057578 1.775705 0.000000 5.365741 2.181641 1.108120 2.788865 2.167360 4.220188 3.435023 2.682797 4.612706 4.083197 4.875687 2.535409 3.095500 0.000000 4.800392 2.174640 1.108402 2.779516 2.168647 4.217170 2.739130 3.392188 4.120035 4.582424 4.877303 3.090778 2.527240 1.779534 0.000000 2.992738 2.186819 2.795883 1.107512 4.216574 2.164273 4.816133 5.296138 6.210356 6.591482 6.984616 3.102785 2.547681 3.104619 2.546795 0.000000 3.802466 2.180172 2.805902 1.112326 4.220608 2.134645 5.244310 4.877264 6.546943 6.257013 6.983505 2.528966 3.093753 2.565811 3.123475 1.777732 0.000000 2.422332 3.545242 4.766357 2.200048 6.069605 1.100527 6.767120 6.883756 8.054174 8.153482 8.678313 3.830224 3.849602 4.893256 4.904867 2.527672 2.477633 0.000000 2.428284 2.820363 4.276992 2.201590 5.279829 1.101365 6.023442 5.880444 7.148024 7.028256 7.597991 2.615584 3.117262 4.475971 4.781732 3.102561 2.566417 1.809652 0.000000 5.404637 3.348763 2.755572 4.541291 2.178654 5.578534 1.097552 3.432722 2.176380 3.917462 3.442449 3.980738 2.865932 3.772585 2.563001 4.434223 5.227841 6.490509 5.963097 0.000000 6.874921 3.590445 2.762942 4.730347 2.177615 5.858151 3.432716 1.097534 3.917177 2.177593 3.442473 3.236629 4.258157 2.456472 3.701552 5.320745 4.551234 6.705695 5.703517 4.341121 0.000000 7.446223 5.363818 4.731999 6.775125 3.453961 7.707234 2.177273 3.915732 1.096091 3.437850 2.179870 5.610014 4.883676 5.568666 4.831929 6.848038 7.384315 8.712807 7.860467 2.502700 5.013248 0.000000 8.574836 5.518775 4.737339 6.904256 3.454134 7.912793 3.916058 2.178366 3.438200 1.096152 2.179393 5.108800 5.812509 4.776446 5.522786 7.454409 6.922247 8.875149 7.665571 5.013594 2.504098 4.346201 0.000000 8.818374 6.205806 5.470759 7.719140 3.949124 8.678506 3.444331 3.444637 2.182766 2.182040 1.095819 6.058374 6.061883 5.951805 5.953312 8.063752 8.061731 9.717570 8.575602 4.348043 4.348439 2.514331 2.513961 0.000000 C10H13Cl 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 0 155.56 AuxInfo=1/0/N:11,9,10,2,4,7,8,3,6,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:24ClCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s5;s7;s8;s9s10;s2;s2;s3;s3;s4;s4;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.1628427 0.3325423 0.3084479 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= 4656 NPrTT= 22847 LenC2= 4269 LenP2D= 14433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.14D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -848.106217398153 -848.172086232269 -0.065868834116 -848.294045744823 -0.121959512554 -848.295389644395 -0.001343899572 -848.300073702879 -0.004684058484 -848.300134470106 -0.000060767227 -848.300160794590 -0.000026324485 -848.300163522728 -0.000002728138 -848.300270088097 -0.000106565368 -848.300270305543 -0.000000217447 -848.300270293983 0.000000011560 -848.300270317288 -0.000000023304 -848.300270318668 -0.000000001380 -848.300270318747 -0.000000000079 -848.300270318767 -0.000000000019 -848.300270319 15 8.448256479800e+02 -3.233552897020e+03 9.205975567014e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033387. 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= 10440 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= 5.94D-15 1.33D-09 XBig12= 1.93D+02 8.10D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.94D-15 1.33D-09 XBig12= 4.10D+01 1.52D+00. 72 vectors produced by pass 2 Test12= 5.94D-15 1.33D-09 XBig12= 1.47D-01 5.36D-02. 72 vectors produced by pass 3 Test12= 5.94D-15 1.33D-09 XBig12= 2.13D-05 8.38D-04. 37 vectors produced by pass 4 Test12= 5.94D-15 1.33D-09 XBig12= 6.51D-09 1.38D-05. 3 vectors produced by pass 5 Test12= 5.94D-15 1.33D-09 XBig12= 3.83D-13 1.10D-07. 1 vectors produced by pass 6 Test12= 5.94D-15 1.33D-09 XBig12= 2.74D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 329 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.678 -7.452 116.911 16.220 9.490 79.200 204.163 -12.574 232.342 42.451 29.939 137.813 (Enter /mnt/data/applications/G09/g09/l716.exe) PT760.400S 2017-06-13T09:40:59.000+02:00 -100.67944 -9.95588 -9.91235 -9.91149 -9.90403 -9.90370 -9.90261 -9.90187 -9.90106 -9.90103 -9.89811 -9.15814 -6.98371 -6.97043 -6.97016 -0.77597 -0.76819 -0.72157 -0.68456 -0.67046 -0.63754 -0.57770 -0.54276 -0.53064 -0.51713 -0.45614 -0.43264 -0.41447 -0.40734 -0.40314 -0.38193 -0.37069 -0.36434 -0.35477 -0.33742 -0.32304 -0.31428 -0.30419 -0.29848 -0.28932 -0.28666 -0.24762 -0.24493 -0.22276 -0.21472 -0.03526 -0.03348 -0.02435 0.08103 0.08654 0.09528 0.09743 0.11787 0.12555 0.13358 0.13752 0.14193 0.14980 0.15721 0.16030 0.16680 0.17387 0.19169 0.19918 0.20518 0.22359 0.23724 0.24245 0.25785 0.26582 0.27280 0.28007 0.29320 0.30211 0.30433 0.32213 0.32759 0.34127 0.34905 0.35535 0.36885 0.37350 0.38403 0.38612 0.40413 0.40808 0.41180 0.43086 0.43832 0.45815 0.46340 0.48081 0.49456 0.51265 0.56021 0.58674 0.60012 0.61437 0.62798 0.65060 0.65733 0.66693 0.71109 0.73817 0.75665 0.76420 0.83926 0.88499 0.90533 0.91888 0.92244 0.93841 0.96897 0.99753 1.02121 1.04641 1.05580 1.09092 1.09412 1.11172 1.13933 1.15778 1.18109 1.22419 1.23061 1.28958 1.32458 1.41989 1.49696 5.90919 5.92078 5.93583 8.65932 22.32304 22.48372 22.53879 22.55616 22.59091 22.63916 22.66178 22.67614 22.67943 22.77961 217.53134 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 C C C C C C C C C C H H H H H H H H H H H H H -0.087734 -0.351780 -0.553151 -0.331034 0.503899 -0.591758 -0.401359 -0.424435 -0.229506 -0.225277 -0.243608 0.205164 0.232934 0.200040 0.206307 0.227968 0.204241 0.266074 0.257264 0.232699 0.229517 0.223596 0.222852 0.227088 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl C C C C C C C C C C -0.087734 0.086318 -0.146804 0.101175 0.503899 -0.068420 -0.168660 -0.194918 -0.005910 -0.002425 -0.016521 0.00000 -1.52183373e-01 -9.26292618e-01 4.09617892e-02 1.35677584e+02 -7.45234170e+00 1.16911243e+02 1.62196897e+01 9.48956327e+00 7.92004997e+01 -7.5241 0.0018 0.0022 0.0030 5.4338 10.9380 14.7903 38.5783 61.4832 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 12.4923 38.4348 61.4564 88.0393 133.5332 207.0897 248.4855 296.6246 333.0121 403.4708 422.2981 515.5449 575.5257 597.8733 618.0024 705.6321 748.7665 759.7808 806.3640 824.1561 853.4347 872.1244 919.0982 975.3507 988.8391 992.3191 993.3774 1025.4356 1032.4265 1034.9309 1069.7284 1098.7672 1123.8510 1171.5019 1179.2888 1186.3954 1216.0216 1248.8582 1269.9440 1283.4310 1301.8049 1326.2458 1331.6342 1363.2906 1382.6915 1440.1070 1445.9941 1450.6751 1468.9042 1484.1029 1484.7839 1593.2736 1614.8501 2955.3242 2970.9658 2983.9890 3019.4742 3025.7391 3048.8200 3060.3381 3113.6425 3114.8950 3130.0013 3131.2019 3142.7642 3161.8363 4.0551 5.3703 4.0225 2.6229 2.9287 2.6072 3.6303 3.2331 2.4047 2.8170 3.1424 2.9760 4.6706 4.3416 6.3556 1.7589 1.2083 1.7286 4.0421 1.4578 1.2525 1.4999 1.4491 1.3885 4.0153 2.9157 1.3122 2.3291 1.9748 2.2083 1.5648 1.8437 1.2472 1.0532 1.3271 1.1141 2.3780 1.3161 1.3397 1.1527 1.1304 1.2771 1.3704 1.5726 7.8021 2.1751 1.0793 1.1007 1.1027 2.2838 1.1006 6.0415 6.1954 1.0640 1.0594 1.0628 1.0945 1.0969 1.0614 1.1009 1.0870 1.0869 1.1112 1.0907 1.0958 1.1015 0.0004 0.0047 0.0090 0.0120 0.0308 0.0659 0.1321 0.1676 0.1571 0.2702 0.3302 0.4660 0.9115 0.9144 1.4302 0.5160 0.3991 0.5879 1.5485 0.5834 0.5375 0.6721 0.7212 0.7782 2.3133 1.6916 0.7629 1.4430 1.2402 1.3936 1.0550 1.3114 0.9281 0.8517 1.0874 0.9239 2.0718 1.2094 1.2730 1.1187 1.1287 1.3235 1.4318 1.7221 8.7885 2.6578 1.3296 1.3648 1.4018 2.9638 1.4296 9.0360 9.5188 5.4751 5.5093 5.5759 5.8795 5.9166 5.8127 6.0749 6.2087 6.2133 6.4139 6.3005 6.3768 6.4878 0.3677 1.4222 1.6252 0.6422 0.8829 0.4589 0.6328 3.0576 0.4263 0.0035 4.2247 10.7962 2.8562 24.7605 0.0590 52.0546 22.2058 37.0409 1.1795 6.5067 0.0733 4.6920 2.9135 0.0869 3.2258 7.2889 0.1033 2.9153 3.4196 4.6341 10.9541 3.8818 3.3067 0.1501 10.6139 0.3509 0.0882 3.9251 1.8705 4.2993 23.2085 0.3316 1.1645 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