Gaussian 09 GINC-KIMIK2024 CBGUSER 000269699 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 249.8637 0 1 AuxInfo=1/0/N:11,12,10,8,9,1,2,3,4,5,6,7/E:(1,2)(4,5)(6,7,8,9)(10,11)/CRV:3.3,12.1/rA:18ClClClClOOO1CCC3CCHHHHHH/rB:;;;;;;s1s2;s3s4;s7s8s9;s5s8;s6s9;s11;s11;s12;s12;s5;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29553.inp" -scrdir="/scratch/" chk=000269699.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269699 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 16 16 16 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 6 6 7 8 8 9 9 11 11 12 12 8 8 9 9 11 17 12 18 10 10 11 10 12 13 14 15 16 1.7544 1.7753 1.7555 1.7751 1.4162 0.9862 1.4156 0.9863 1.1973 1.5457 1.5443 1.5389 1.5417 1.1153 1.1061 1.1074 1.1121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 1 1 1 2 2 10 3 3 3 4 4 10 7 7 8 5 5 5 8 8 13 6 6 6 9 9 15 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 18 2 10 11 10 11 11 4 10 12 10 12 12 8 9 9 8 13 14 13 14 14 9 15 16 15 16 16 111.5562 111.7423 107.9699 112.6299 108.9969 105.1919 109.0613 112.7788 106.9385 109.2358 110.1082 107.5719 107.4913 115.1426 120.0486 122.0882 117.7673 110.005 103.5652 111.1632 110.4826 111.0227 110.3718 109.4372 111.1388 102.561 110.9045 112.3614 110.1692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 18 18 18 1 1 2 2 11 11 1 1 1 2 2 2 10 10 10 3 3 4 4 12 12 3 3 3 4 4 4 10 10 10 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 13 14 9 15 16 7 9 7 9 7 9 5 13 14 5 13 14 5 13 14 7 8 7 8 7 8 6 15 16 6 15 16 6 15 16 75.6457 -166.2601 -47.7438 67.2372 -55.5906 -173.2933 149.1471 -34.3407 -93.4946 83.0176 25.26 -158.2278 -50.7034 -164.4349 72.7682 -168.3598 77.9086 -44.8882 75.1654 -38.5661 -161.3629 -109.3034 74.2601 6.4295 -170.007 126.2246 -50.2119 54.075 177.042 -59.1627 -62.0717 60.8953 -175.3093 178.0888 -58.9442 64.8512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 108 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 18 18 18 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= 5050 NPrTT= 23702 LenC2= 4488 LenP2D= 13928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.60D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00343 0.00531 0.00658 0.00847 0.01476 0.02057 0.03190 0.05179 0.05311 0.05453 0.05906 0.06088 0.06118 0.07416 0.08368 0.11052 0.11596 0.13616 0.13953 0.14750 0.15775 0.15971 0.16184 0.17125 0.19803 0.20849 0.21916 0.22358 0.23857 0.24958 0.26372 0.27049 0.27974 0.28229 0.28798 0.29864 0.30159 0.31466 0.32326 0.32838 0.32946 0.33050 0.42884 0.44781 0.50177 0.50233 0.51879 1.02253 RFO step: Lambda=-2.37242161D-07. 1 2 3 0.00185481 0.00000187 0.00000000 0.00000145 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.55935 3.59747 3.55882 3.56851 2.74429 1.87578 2.73244 1.87756 2.35373 2.95355 2.91956 2.93738 2.92477 2.07886 2.09248 2.09830 2.07869 1.91049 1.90537 1.88832 2.01852 1.88011 1.81321 1.87999 1.97669 1.87312 1.83309 1.93673 1.88690 1.86288 2.06334 2.03479 2.12612 2.12116 1.93429 1.84528 1.97480 1.89766 1.88821 1.92243 1.97425 1.95908 1.84017 1.86607 1.91649 1.90755 1.19872 -3.03117 -0.92573 0.99912 -1.11440 3.09358 2.61858 -0.57296 -1.59822 1.49341 0.43647 -2.75507 -1.10089 -3.12191 1.07358 -3.13416 1.12800 -0.95970 1.15406 -0.86697 -2.95466 -1.73182 1.46235 0.26380 -2.82522 2.38068 -0.70833 0.97077 3.13608 -1.07948 -1.06474 1.10058 -3.11499 3.08933 -1.02854 1.03908 0.00002 -0.00005 0.00008 -0.00003 -0.00011 -0.00001 0.00001 -0.00001 -0.00004 0.00001 -0.00002 0.00002 -0.00006 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00002 -0.00002 0.00011 -0.00006 -0.00001 0.00005 -0.00007 -0.00004 0.00006 0.00002 0.00006 0.00000 -0.00010 -0.00012 0.00001 0.00012 -0.00003 0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00003 0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00001 0.00005 0.00003 0.00003 0.00001 0.00002 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00011 0.00029 -0.00038 0.00021 -0.00001 -0.00001 -0.00006 -0.00001 0.00001 -0.00013 -0.00015 -0.00005 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00015 -0.00004 -0.00006 -0.00004 -0.00003 -0.00004 0.00016 -0.00004 0.00006 -0.00020 0.00006 -0.00010 0.00008 0.00003 -0.00019 0.00008 0.00002 0.00010 -0.00001 0.00000 -0.00013 0.00003 0.00009 -0.00004 0.00004 0.00001 0.00042 0.00049 0.00055 0.00063 0.00075 0.00067 -0.00039 -0.00018 -0.00035 -0.00014 -0.00044 -0.00023 0.00083 0.00078 0.00073 0.00087 0.00082 0.00077 0.00098 0.00093 0.00088 0.00021 -0.00001 0.00026 0.00005 0.00008 -0.00013 0.00034 0.00026 0.00028 0.00053 0.00045 0.00047 0.00057 0.00050 0.00051 0.00022 -0.00065 0.00089 -0.00048 -0.00024 0.00002 0.00009 0.00002 -0.00007 0.00016 0.00026 -0.00003 -0.00014 0.00003 -0.00003 0.00006 0.00001 0.00012 0.00002 -0.00012 -0.00009 -0.00012 0.00007 0.00024 0.00004 -0.00009 -0.00017 0.00020 0.00007 0.00039 -0.00038 -0.00009 -0.00001 0.00010 0.00021 0.00019 -0.00020 -0.00018 -0.00015 0.00014 0.00018 -0.00001 -0.00016 -0.00009 0.00000 0.00008 -0.00107 -0.00107 -0.00089 -0.00048 -0.00048 -0.00047 -0.00102 -0.00093 -0.00116 -0.00107 -0.00082 -0.00073 0.00191 0.00166 0.00169 0.00199 0.00174 0.00177 0.00173 0.00149 0.00151 0.00113 0.00104 0.00098 0.00089 0.00127 0.00119 0.00070 0.00075 0.00079 0.00049 0.00053 0.00057 0.00035 0.00039 0.00043 0.00010 -0.00036 0.00051 -0.00027 -0.00025 0.00001 0.00002 0.00000 -0.00006 0.00003 0.00011 -0.00009 -0.00016 0.00004 -0.00003 0.00004 0.00002 0.00012 0.00003 -0.00012 0.00007 -0.00016 0.00002 0.00020 0.00002 -0.00014 -0.00001 0.00016 0.00013 0.00018 -0.00032 -0.00019 0.00007 0.00013 0.00002 0.00028 -0.00018 -0.00008 -0.00016 0.00013 0.00005 0.00002 -0.00006 -0.00013 0.00005 0.00008 -0.00065 -0.00058 -0.00033 0.00015 0.00027 0.00019 -0.00141 -0.00111 -0.00151 -0.00121 -0.00126 -0.00096 0.00274 0.00244 0.00242 0.00286 0.00257 0.00254 0.00271 0.00242 0.00239 0.00134 0.00103 0.00124 0.00093 0.00136 0.00105 0.00104 0.00101 0.00106 0.00101 0.00098 0.00103 0.00092 0.00089 0.00094 3.55946 3.59711 3.55933 3.56825 2.74404 1.87579 2.73247 1.87757 2.35367 2.95358 2.91968 2.93729 2.92461 2.07890 2.09245 2.09834 2.07870 1.91061 1.90540 1.88820 2.01859 1.87995 1.81323 1.88018 1.97671 1.87298 1.83308 1.93689 1.88702 1.86306 2.06301 2.03460 2.12619 2.12130 1.93431 1.84556 1.97462 1.89758 1.88805 1.92256 1.97430 1.95910 1.84010 1.86595 1.91653 1.90764 1.19807 -3.03175 -0.92606 0.99927 -1.11413 3.09378 2.61717 -0.57408 -1.59973 1.49220 0.43522 -2.75603 -1.09814 -3.11947 1.07600 -3.13130 1.13056 -0.95716 1.15677 -0.86455 -2.95227 -1.73048 1.46338 0.26504 -2.82428 2.38204 -0.70728 0.97181 3.13709 -1.07842 -1.06373 1.10156 -3.11395 3.09024 -1.02766 1.04002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000039 0.006856 0.001855 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.868267e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 5 6 6 7 8 8 9 9 11 11 12 12 8 8 9 9 11 17 12 18 10 10 11 10 12 13 14 15 16 1.8835 1.9037 1.8832 1.8884 1.4522 0.9926 1.4459 0.9936 1.2455 1.5629 1.545 1.5544 1.5477 1.1001 1.1073 1.1104 1.1 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 12 1 1 1 2 2 10 3 3 3 4 4 10 7 7 8 5 5 5 8 8 13 6 6 6 9 9 15 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 18 2 10 11 10 11 11 4 10 12 10 12 12 8 9 9 8 13 14 13 14 14 9 15 16 15 16 16 109.4629 109.1695 108.1929 115.6528 107.7222 103.8893 107.7152 113.256 107.3217 105.0281 110.9663 108.1112 106.7349 118.2206 116.5847 121.8175 121.5338 110.8266 105.7267 113.1475 108.7279 108.1866 110.1471 113.116 112.2471 105.4338 106.9181 109.8066 109.2947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 18 18 18 1 1 2 2 11 11 1 1 1 2 2 2 10 10 10 3 3 4 4 12 12 3 3 3 4 4 4 10 10 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 12 12 8 13 14 9 15 16 7 9 7 9 7 9 5 13 14 5 13 14 5 13 14 7 8 7 8 7 8 6 15 16 6 15 16 6 15 68.6815 -173.6733 -53.0402 57.2452 -63.8503 177.2492 150.0337 -32.8284 -91.5715 85.5663 25.0081 -157.854 -63.0761 -178.8724 61.5114 -179.5742 64.6294 -54.9868 66.1228 -49.6735 -169.2897 -99.2259 83.7865 15.1147 -161.8729 136.4031 -40.5845 55.6208 179.6844 -61.8495 -61.0053 63.0583 -178.4756 177.0053 -58.9311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.8637 AuxInfo=1/0/N:11,12,10,8,9,1,2,3,4,5,6,7/E:(1,2)(4,5)(6,7,8,9)(10,11)/CRV:3.3,12.1/rA:18ClClClClOOO1CCC3CCHHHHHH/rB:;;;;;;s1s2;s3s4;s7s8s9;s5s8;s6s9;s11;s11;s12;s12;s5;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.855075 0.000000 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9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74384 1.22400 0.97468 1.01024 1.08737 0.92211 1.80292 1.80011 1.78569 0.22701 0.22714 0.22844 0.92880 0.89462 0.71006 0.92666 0.86258 0.51460 0.74385 1.22399 0.97471 1.01046 1.08939 0.92149 1.80272 1.79107 1.79436 0.22684 0.22824 0.22767 0.92804 0.77545 0.82070 0.92221 0.68843 0.70257 0.74385 1.22399 0.97470 1.01044 1.09092 0.91748 1.80352 1.80262 1.78217 0.22690 0.22685 0.22904 0.93756 0.92781 0.66212 0.91218 0.89485 0.45826 0.74384 1.22401 0.97454 1.01079 1.08720 0.91681 1.79532 1.79360 1.79941 0.22770 0.22792 0.22728 0.83182 0.80900 0.88465 0.75508 0.73795 0.81815 1.13230 0.85953 0.94552 0.88977 1.32351 1.14828 0.99025 0.51570 0.39224 0.19642 1.13229 0.85951 0.94557 0.89023 0.98678 1.24597 1.22996 0.21805 0.43765 0.43859 1.13251 0.85909 0.98556 0.83689 1.31823 1.07050 1.00001 0.38673 0.22795 0.25602 1.17455 0.81354 0.71985 0.90591 0.95443 0.81977 0.76056 0.23042 0.16654 0.10122 1.17448 0.81363 0.70805 0.94853 0.87543 0.88364 0.78999 0.22415 0.21580 0.11171 1.17457 0.81380 0.78918 0.22484 0.89983 0.81804 0.76256 -0.12748 0.00113 0.10578 1.17439 0.81419 0.74285 0.58587 0.84667 0.90562 0.84246 0.08840 0.16330 0.13096 1.17439 0.81419 0.74318 0.57298 0.76833 0.88127 0.94728 0.07709 0.08428 0.20970 0.50128 0.23107 0.51067 0.25219 0.50997 0.25506 0.50497 0.23206 0.48465 0.16004 0.48346 0.16775 -1.0995 -2.3403 0.5496 2.6435 -91.8333 -105.2493 -96.5496 6.9680 6.8871 -2.8304 6.0441 -7.3719 1.3278 6.9680 6.8871 -2.8304 -27.7495 18.7533 -3.3341 -7.7390 3.3129 14.3309 -20.8402 4.7419 2.8940 -7.8470 -1850.9301 -894.4374 -725.5492 -40.3995 84.5073 -126.0649 2.8235 36.3731 -0.2138 -532.0410 -431.4101 -272.9163 -0.4164 8.3547 -48.5307 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.8637 AuxInfo=1/0/N:11,12,10,8,9,1,2,3,4,5,6,7/E:(1,2)(4,5)(6,7,8,9)(10,11)/CRV:3.3,12.1/rA:18ClClClClOOO1CCC3CCHHHHHH/rB:;;;;;;s1s2;s3s4;s7s8s9;s5s8;s6s9;s11;s11;s12;s12;s5;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.067696 0.000000 3.422478 4.974977 0.000000 5.191801 4.834857 3.038133 0.000000 3.130051 4.126266 4.336218 5.647282 0.000000 4.481067 4.854082 3.162258 3.127040 6.554232 0.000000 4.002362 3.378081 3.511722 2.915998 3.169578 4.883293 0.000000 1.883529 1.903697 3.569122 4.277304 2.468045 4.617168 2.395112 0.000000 3.322962 3.580100 1.883246 1.888376 4.347494 2.498679 2.451313 2.720319 0.000000 2.922222 2.737761 2.735107 2.794106 3.082253 3.925186 1.245539 1.562949 1.554392 0.000000 2.776007 2.793007 4.587463 5.364732 1.452214 6.121333 2.800846 1.544966 4.021115 2.595491 0.000000 3.412058 3.444635 2.833365 2.764876 5.349536 1.445947 3.705587 3.241587 1.547722 2.662104 4.762467 0.000000 3.761719 2.982056 5.094980 5.302615 2.045765 6.533186 2.484008 2.165296 4.293404 2.745505 1.100088 5.146651 0.000000 2.931888 2.882035 5.425012 6.308798 2.144585 6.720949 3.839720 2.163538 4.857703 3.525005 1.107291 5.349500 1.809808 0.000000 3.968107 3.040824 3.799055 2.913460 5.718203 2.130590 3.742954 3.413343 2.151414 2.879793 4.891978 1.110374 5.103996 5.420455 0.000000 2.626092 3.203314 3.029316 3.762365 5.095544 2.036495 4.125031 2.966774 2.181556 2.925942 4.490998 1.099993 5.074610 4.900939 1.802799 0.000000 2.721356 4.433602 4.259152 6.051664 0.992620 6.534591 3.877668 2.723571 4.557479 3.516978 2.013658 5.417406 2.880672 2.384787 5.918103 4.997899 0.000000 5.238834 5.338751 3.424018 2.630420 6.970418 0.993563 4.915465 5.112559 2.669267 4.155662 6.567005 2.005345 6.844618 7.265781 2.427804 2.873473 7.055520 0.000000 0.7168449 0.4009776 0.3944579 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= 161 161 161 161 161 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 5050 NPrTT= 23702 LenC2= 4446 LenP2D= 13704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.86D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2258.85329024824 -2258.36672887920 0.486561369038 -2259.06943126010 -0.702702380898 -2259.07868935221 -0.009258092111 -2259.11351441222 -0.034825060005 -2259.11492298950 -0.001408577281 -2259.11510034313 -0.000177353636 -2259.11514321297 -0.000042869830 -2259.11514432577 -0.000001112805 -2259.11539919550 -0.000254869732 -2259.11539934566 -0.000000150157 -2259.11539915795 0.000000187708 -2259.11539957033 -0.000000412380 -2259.11539960872 -0.000000038392 -2259.11539960904 -0.000000000317 -2259.11539960908 -0.000000000039 -2259.11539960910 -0.000000000019 -2259.11539961 17 2.253362429333e+03 -7.922522276035e+03 2.126568280314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884437. IVT= 101242 IEndB= 101242 NGot= 939524096 MDV= 847885640 LenX= 847885640 LenY= 847858303 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.32573933e-01 -9.20738807e-01 2.16247235e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 17 8 8 8 6 6 6 6 6 1 1 1 1 1 1 -0.006278055 -0.027610407 -0.050571167 0.003276130 -0.033786259 0.040701547 0.003192469 0.016975621 -0.053814487 0.030166062 0.030583621 0.027029790 -0.008609834 0.021158724 -0.016287360 0.024739271 -0.009174840 -0.011586882 -0.021781697 0.055620820 0.046768390 -0.014716308 0.030627717 0.010576574 -0.015680175 -0.026167443 0.023505934 0.012034236 -0.046031751 -0.039901043 -0.005586208 0.005954355 0.015550762 -0.003487816 -0.015369738 -0.001043247 0.004218466 -0.010353998 -0.002439170 0.004110730 -0.004839219 0.003663437 -0.005472004 0.002505486 0.001451358 -0.002477605 0.008069164 0.006964210 0.000849682 -0.001806297 -0.002645283 0.001502655 0.003644446 0.002076637 0.055620820 0.022297801 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2259.15297913679 -2259.15298979393 -0.000010657136 -2259.15298946446 0.000000329469 -2259.15298999113 -0.000000526669 -2259.15298999020 0.000000000931 -2259.15299000426 -0.000000014060 -2259.15299000476 -0.000000000504 -2259.15299000485 -0.000000000085 -2259.15299000482 0.000000000026 -2259.15299000 9 2.252122074167e+03 -7.815320873175e+03 2.073671847069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884437. IVT= 101242 IEndB= 101242 NGot= 939524096 MDV= 847885640 LenX= 847885640 LenY= 847858303 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= 13530 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.746456 -100.745456 -100.730052 -100.729827 -18.825267 -18.796462 -18.787550 -10.069998 -10.065284 -10.060933 -9.993732 -9.989743 -9.225279 -9.223812 -9.208660 -9.208215 -7.051223 -7.049956 -7.037596 -7.036808 -7.035868 -7.035650 -7.034885 -7.034872 -7.020530 -7.020450 -7.020185 -7.019548 -1.028934 -0.969103 -0.962728 -0.857175 -0.839748 -0.784550 -0.768185 -0.709291 -0.699863 -0.646012 -0.594600 -0.528021 -0.505439 -0.488248 -0.474302 -0.462463 -0.454175 -0.432498 -0.420011 -0.416311 -0.396881 -0.389829 -0.371767 -0.330031 -0.323096 -0.321261 -0.318331 -0.306564 -0.301044 -0.298444 -0.294863 -0.292185 -0.278920 -0.265932 -0.257377 -0.249605 -0.153462 -0.099927 -0.088587 -0.069910 -0.026689 0.028214 0.029124 0.072266 0.089659 0.099059 0.113754 0.120659 0.130289 0.141596 0.167925 0.181660 0.201452 0.215137 0.262666 0.270311 0.278320 0.294812 0.303754 0.320174 0.323412 0.338210 0.372420 0.380287 0.392654 0.421811 0.437745 0.475072 0.482695 0.503847 0.548880 0.565763 0.586656 0.593720 0.622481 0.626631 0.640924 0.643798 0.660153 0.665565 0.679359 0.696797 0.717410 0.723166 0.746959 0.777752 0.803127 0.805724 0.826345 0.835945 0.848575 0.871986 0.899139 0.929618 0.938823 0.956657 0.999579 1.030965 1.033418 1.042459 1.067478 1.101902 1.154895 1.180452 1.219644 1.573906 1.639587 1.669217 5.812285 5.844899 5.859123 5.870186 5.876713 5.881187 5.888930 5.893621 5.899244 5.903711 5.912068 5.952613 8.588672 8.684249 8.713114 8.744268 22.312699 22.464458 22.495393 22.548884 22.550793 41.442392 41.466680 41.478619 217.461712 217.563726 217.594209 217.632897 137.016863 137.016990 137.016962 137.016974 29.115963 29.118509 29.118234 15.959248 15.956397 15.959519 15.958723 15.958640 21.398208 21.398777 21.398440 21.398733 20.479314 20.479637 20.496840 20.498050 20.497893 20.498302 20.479183 20.478902 20.497783 20.498035 20.497998 20.498923 2.625010 2.522642 2.504128 2.320141 2.386860 3.152087 3.158640 2.444010 2.093550 1.783064 1.953117 1.834311 1.557582 1.611500 1.877998 1.689112 1.829048 1.615526 1.833718 1.838737 1.799915 1.936354 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105.849361 105.844141 561.687273 561.794302 561.831414 561.878047 2.252122074167D+03 PT1257.300S 2018-02-27T11:36:15.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl O O O C C C C C H H H H H H 0.129134 0.127805 0.174720 0.134940 -0.393512 -0.384596 -0.073504 -0.646805 -0.745406 0.537765 -0.294704 -0.272689 0.267649 0.237147 0.234974 0.262979 0.355308 0.348794 0.00000 -18.79646 -18.78755 -10.07000 -10.06528 -10.06093 -9.99373 -9.98974 -9.22528 -9.22381 -9.20866 -9.20822 -7.05122 -7.04996 -7.03760 -7.03681 -7.03587 -7.03565 -7.03488 -7.03487 -7.02053 -7.02045 -7.02019 -7.01955 -1.02893 -0.96910 -0.96273 -0.85717 -0.83975 -0.78455 -0.76819 -0.70929 -0.69986 -0.64601 -0.59460 -0.52802 -0.50544 -0.48825 -0.47430 -0.46246 -0.45418 -0.43250 -0.42001 -0.41631 -0.39688 -0.38983 -0.37177 -0.33003 -0.32310 -0.32126 -0.31833 -0.30656 -0.30104 -0.29844 -0.29486 -0.29218 -0.27892 -0.26593 -0.25738 -0.24960 -0.15346 -0.09993 -0.08859 -0.06991 -0.02669 0.02821 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74387 1.22397 0.97500 1.01058 1.09185 0.92618 1.80289 1.79694 1.78688 0.22719 0.22782 0.22883 0.92590 0.84875 0.71844 0.95324 0.84451 0.62292 0.74387 1.22396 0.97498 1.01102 1.09239 0.92566 1.80252 1.79380 1.79003 0.22729 0.22838 0.22863 0.92032 0.80522 0.75808 0.95371 0.78542 0.68476 0.74388 1.22396 0.97501 1.01091 1.09526 0.92147 1.80284 1.80136 1.78212 0.22729 0.22732 0.22955 0.92472 0.90715 0.65406 0.94216 0.90949 0.53638 0.74387 1.22398 0.97482 1.01114 1.09128 0.92105 1.79490 1.79459 1.79716 0.22805 0.22816 0.22787 0.82217 0.81711 0.85114 0.78916 0.79807 0.81843 1.13238 0.85945 0.95140 0.90503 1.33326 1.12782 0.97065 0.53079 0.39053 0.19349 1.13237 0.85945 0.95052 0.90338 0.97653 1.21652 1.24320 0.23721 0.42305 0.45050 1.13262 0.85900 0.98993 0.86501 1.31155 1.06309 0.97056 0.38977 0.23783 0.27796 1.17491 0.81345 0.73257 0.92931 0.93489 0.76267 0.68938 0.16011 0.14485 0.16821 1.17481 0.81359 0.71785 0.96019 0.84356 0.84557 0.72157 0.16521 0.18288 0.15297 1.17468 0.81386 0.79263 0.29029 0.88617 0.81611 0.73069 -0.14537 -0.01577 0.11178 1.17442 0.81420 0.74440 0.59544 0.84381 0.88879 0.85300 0.08088 0.14503 0.13736 1.17439 0.81421 0.74329 0.58578 0.76702 0.87050 0.95513 0.07038 0.07889 0.19045 0.50576 0.22171 0.50849 0.24560 0.50684 0.26247 0.50815 0.23060 0.48260 0.16584 0.48088 0.17160 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl O O O C C C C C H H H H H H 0.044248 0.049965 0.085095 0.067069 -0.394804 -0.392717 -0.097305 -0.510354 -0.578203 0.544915 -0.277321 -0.250045 0.272536 0.245909 0.230687 0.261244 0.351554 0.347527 0.00000 -4.58514219e-01 -8.61103383e-01 1.89437569e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1654 -2.1887 0.4815 2.5260 -93.8555 -106.5941 -96.5197 7.2808 6.3581 -2.6952 5.1342 -7.6043 2.4701 7.2808 6.3581 -2.6952 -24.5673 21.1848 -18.2730 -6.3299 7.6888 10.9969 -20.5240 7.4690 -3.5618 -7.2424 -1987.9745 -990.9562 -819.4122 -52.9572 76.1455 -149.3577 14.4436 43.1823 5.8158 -569.3789 -467.1446 -298.0516 1.7252 12.3091 -56.0007 0 -2259.15299 4.988E-9 4.314E-5 3.8171857,-5.6536275,1.8364418,5.4131255,4.7270954,-2.0038114 C01 [X(C5H6Cl4O3)] -0.4585142 -0.8611034 0.1894376 @ -0.000050708 -0.000009229 -0.000022135 0.000005916 0.000008159 -0.000062966 0.000031449 0.000058540 -0.000064294 0.000006191 -0.000030011 -0.000030583 0.000021965 -0.000132751 0.000044795 0.000006957 0.000055791 0.000001888 -0.000046541 -0.000053523 -0.000015615 0.000005761 -0.000025326 0.000075873 0.000039840 0.000023431 0.000106662 0.000033276 -0.000031939 0.000036784 -0.000036543 0.000138733 -0.000061935 -0.000057575 0.000000319 -0.000013610 0.000017303 -0.000011882 0.000015436 0.000018673 -0.000012742 -0.000009230 -0.000010995 0.000021184 0.000006451 0.000006459 -0.000002208 -0.000014889 0.000001214 0.000020345 -0.000000326 0.000007358 -0.000016890 0.000007695 249.8637 AuxInfo=1/0/N:11,12,10,8,9,1,2,3,4,5,6,7/E:(1,2)(4,5)(6,7,8,9)(10,11)/CRV:3.3,12.1/rA:18ClClClClOOO1CCC3CCHHHHHH/rB:;;;;;;s1s2;s3s4;s7s8s9;s5s8;s6s9;s11;s11;s12;s12;s5;s6;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000269699 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H6Cl4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.8637 0 1 AuxInfo=1/0/N:11,12,10,8,9,1,2,3,4,5,6,7/E:(1,2)(4,5)(6,7,8,9)(10,11)/CRV:3.3,12.1/rA:18ClClClClOOO1CCC3CCHHHHHH/rB:;;;;;;s1s2;s3s4;s7s8s9;s5s8;s6s9;s11;s11;s12;s12;s5;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30199.inp" -scrdir="/scratch/" chk=000269699-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 000269699 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 16 16 16 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 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 (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| 0.000186 0.000063 0.017453 0.006413 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.687229e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1230.3738937846 164 360 164 64 64 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.8637 AuxInfo=1/0/N:11,12,10,8,9,1,2,3,4,5,6,7/E:(1,2)(4,5)(6,7,8,9)(10,11)/CRV:3.3,12.1/rA:18ClClClClOOO1CCC3CCHHHHHH/rB:;;;;;;s1s2;s3s4;s7s8s9;s5s8;s6s9;s11;s11;s12;s12;s5;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.067696 0.000000 3.422478 4.974977 0.000000 5.191802 4.834857 3.038133 0.000000 3.130051 4.126266 4.336218 5.647282 0.000000 4.481068 4.854083 3.162259 3.127040 6.554232 0.000000 4.002362 3.378081 3.511723 2.915998 3.169577 4.883293 0.000000 1.883529 1.903697 3.569123 4.277304 2.468045 4.617169 2.395112 0.000000 3.322962 3.580101 1.883247 1.888376 4.347494 2.498679 2.451314 2.720320 0.000000 2.922223 2.737762 2.735107 2.794106 3.082253 3.925186 1.245539 1.562949 1.554392 0.000000 2.776006 2.793007 4.587464 5.364732 1.452213 6.121334 2.800846 1.544966 4.021115 2.595492 0.000000 3.412057 3.444635 2.833364 2.764876 5.349535 1.445948 3.705586 3.241587 1.547721 2.662103 4.762467 0.000000 3.761719 2.982056 5.094980 5.302615 2.045764 6.533186 2.484007 2.165296 4.293404 2.745505 1.100088 5.146650 0.000000 2.931889 2.882036 5.425013 6.308798 2.144585 6.720950 3.839720 2.163538 4.857703 3.525006 1.107291 5.349501 1.809807 0.000000 3.968108 3.040825 3.799056 2.913460 5.718203 2.130590 3.742955 3.413343 2.151415 2.879793 4.891979 1.110374 5.103997 5.420455 0.000000 2.626093 3.203315 3.029316 3.762366 5.095544 2.036495 4.125031 2.966774 2.181556 2.925943 4.490998 1.099993 5.074611 4.900940 1.802800 0.000000 2.721356 4.433603 4.259153 6.051665 0.992620 6.534592 3.877668 2.723572 4.557480 3.516978 2.013659 5.417406 2.880672 2.384787 5.918104 4.997900 0.000000 5.238835 5.338751 3.424018 2.630421 6.970419 0.993563 4.915465 5.112560 2.669267 4.155662 6.567005 2.005346 6.844618 7.265781 2.427805 2.873473 7.055521 0.000000 C5H6Cl4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.8637 AuxInfo=1/0/N:11,12,10,8,9,1,2,3,4,5,6,7/E:(1,2)(4,5)(6,7,8,9)(10,11)/CRV:3.3,12.1/rA:18ClClClClOOO1CCC3CCHHHHHH/rB:;;;;;;s1s2;s3s4;s7s8s9;s5s8;s6s9;s11;s11;s12;s12;s5;s6;/rC:;;;;;;;;;;;;;;;;;; 0.7168448 0.4009775 0.3944578 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= 5050 NPrTT= 23702 LenC2= 4446 LenP2D= 13704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.86D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2258.87856956789 -2257.22827320144 1.650296366449 -2258.38293519954 -1.154661998101 -2259.08973794917 -0.706802749628 -2259.09041821139 -0.000680262215 -2259.15045485798 -0.060036646594 -2259.15222365777 -0.001768799791 -2259.15286118032 -0.000637522548 -2259.15288187254 -0.000020692222 -2259.15288516996 -0.000003297418 -2259.15296916554 -0.000083995585 -2259.15296935279 -0.000000187248 -2259.15296911738 0.000000235413 -2259.15296942129 -0.000000303909 -2259.15296944303 -0.000000021743 -2259.15296944388 -0.000000000849 -2259.15296944391 -0.000000000027 -2259.15296944393 -0.000000000025 -2259.15296944 18 2.252122057113e+03 -7.815320468920e+03 2.073671548578e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884701. IVT= 101506 IEndB= 101506 NGot= 939524096 MDV= 847885376 LenX= 847885376 LenY= 847858039 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= 13530 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93788896. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.12D-14 1.75D-09 XBig12= 2.01D+02 5.34D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.12D-14 1.75D-09 XBig12= 7.90D+01 1.87D+00. 54 vectors produced by pass 2 Test12= 1.12D-14 1.75D-09 XBig12= 6.60D-01 1.16D-01. 54 vectors produced by pass 3 Test12= 1.12D-14 1.75D-09 XBig12= 8.33D-04 2.84D-03. 49 vectors produced by pass 4 Test12= 1.12D-14 1.75D-09 XBig12= 2.28D-07 3.77D-05. 9 vectors produced by pass 5 Test12= 1.12D-14 1.75D-09 XBig12= 1.71D-11 3.36D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.75D-09 XBig12= 4.27D-15 8.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 277 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.436 0.568 100.823 -2.958 -6.922 105.981 148.099 -4.036 197.361 -10.848 -20.582 236.109 (Enter /mnt/data/applications/G09/g09/l716.exe) PT648.400S 2018-02-27T11:39:03.000+01:00 -100.74645 -100.74544 -100.73008 -100.72983 -18.82526 -18.79647 -18.78755 -10.06999 -10.06528 -10.06094 -9.99373 -9.98974 -9.22528 -9.22380 -9.20869 -9.20822 -7.05122 -7.04994 -7.03760 -7.03680 -7.03586 -7.03563 -7.03491 -7.03488 -7.02056 -7.02048 -7.02019 -7.01955 -1.02893 -0.96911 -0.96273 -0.85717 -0.83975 -0.78455 -0.76819 -0.70929 -0.69986 -0.64601 -0.59460 -0.52802 -0.50544 -0.48825 -0.47430 -0.46246 -0.45417 -0.43250 -0.42001 -0.41631 -0.39688 -0.38983 -0.37177 -0.33003 -0.32309 -0.32126 -0.31833 -0.30656 -0.30105 -0.29844 -0.29488 -0.29219 -0.27893 -0.26593 -0.25738 -0.24960 -0.15346 -0.09992 -0.08859 -0.06991 -0.02669 0.02821 0.02913 0.07226 0.08966 0.09906 0.11376 0.12066 0.13029 0.14160 0.16793 0.18166 0.20145 0.21514 0.26267 0.27032 0.27833 0.29483 0.30375 0.32019 0.32342 0.33820 0.37243 0.38028 0.39269 0.42181 0.43775 0.47508 0.48269 0.50384 0.54889 0.56577 0.58665 0.59373 0.62248 0.62662 0.64092 0.64380 0.66015 0.66556 0.67936 0.69680 0.71741 0.72317 0.74695 0.77775 0.80314 0.80572 0.82635 0.83595 0.84858 0.87198 0.89913 0.92961 0.93883 0.95666 0.99959 1.03096 1.03341 1.04245 1.06747 1.10190 1.15489 1.18046 1.21965 1.57390 1.63959 1.66921 5.81229 5.84490 5.85913 5.87022 5.87667 5.88120 5.88896 5.89362 5.89922 5.90373 5.91207 5.95261 8.58867 8.68424 8.71311 8.74427 22.31270 22.46446 22.49539 22.54888 22.55079 41.44239 41.46669 41.47862 217.46171 217.56371 217.59421 217.63289 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl O O O C C C C C H H H H H H 0.044254 0.049924 0.085098 0.067054 -0.394799 -0.392727 -0.097321 -0.510324 -0.578163 0.544872 -0.277279 -0.250022 0.272516 0.245896 0.230684 0.261240 0.351557 0.347540 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Cl O O O C C C C C 0.044254 0.049924 0.085098 0.067054 -0.043242 -0.045187 -0.097321 -0.510324 -0.578163 0.544872 0.241133 0.241901 0.00000 -6.74615707e-01 6.70040658e-01 2.89049058e-01 1.03436276e+02 5.68342585e-01 1.00823399e+02 -2.95790375e+00 -6.92240436e+00 1.05980571e+02 -5.1333 0.0021 0.0022 0.0032 3.9748 8.6689 42.3272 54.8141 106.7014 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 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 42.2861 54.8115 106.6992 118.6276 133.9482 151.3762 153.4139 167.2757 190.2409 227.9861 237.2615 269.9682 303.1722 309.7352 341.9385 368.6646 405.6211 413.2695 439.1287 462.2133 525.6579 593.7231 641.6368 678.4596 769.2703 825.6516 972.8193 984.6582 1007.4017 1018.2341 1028.6017 1048.5725 1133.7054 1199.0024 1207.7614 1321.0224 1324.2319 1371.0906 1384.9270 1439.2206 1439.7138 1619.1727 2976.4070 3012.0237 3115.0752 3124.7049 3526.0390 3540.3394 11.4451 13.2721 7.0926 5.4889 8.7809 16.5152 13.4128 10.2579 8.8419 10.6357 9.2067 11.5549 2.3093 2.7936 4.4291 10.9390 1.3673 1.3855 7.4779 5.8189 6.9246 7.6910 5.3793 4.6043 8.5052 5.0909 3.0431 2.9853 3.6520 3.9316 2.6595 4.9205 4.3555 1.1408 1.3709 1.2279 1.2173 1.1619 1.1706 1.0745 1.0748 12.7161 1.0681 1.0661 1.0936 1.0984 1.0654 1.0659 0.0121 0.0235 0.0476 0.0455 0.0928 0.2230 0.1860 0.1691 0.1885 0.3257 0.3054 0.4962 0.1251 0.1579 0.3051 0.8760 0.1325 0.1394 0.8496 0.7324 1.1273 1.5974 1.3048 1.2487 2.9655 2.0447 1.6968 1.7053 2.1837 2.4017 1.6578 3.1875 3.2983 0.9662 1.1782 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