Gaussian 09 GINC-KIMIK2029 CBGUSER 000287309 EM64L-G09RevD.01 15-Apr-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 177.54409999999996 0 1 AuxInfo=1/0/N:11,8,10,7,5,6,9,12,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:20ClOO1NC3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s4;;s5;s5;s1s6s7;s6s8;s4;s2s3s6;s7;s8;s10;s4;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7681.inp" -scrdir="/scratch/" chk=000287309.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 000287309 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 3 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 10 11 11 11 9 12 20 12 5 11 16 7 8 9 10 12 9 13 10 14 15 17 18 19 1.7203 1.3919 0.9922 1.2097 1.38 1.474 1.0128 1.4242 1.4232 1.4079 1.4139 1.4606 1.3847 1.087 1.3831 1.0854 1.0969 1.1059 1.1026 1.106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 11 4 4 7 9 9 10 5 5 9 5 5 10 1 1 6 6 6 8 4 4 4 17 17 18 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 20 11 16 16 7 8 8 10 12 12 9 13 13 10 14 14 6 7 7 8 15 15 17 18 19 18 19 19 3 6 6 111.6294 123.0883 120.1844 116.7273 118.1401 122.4007 119.4593 117.8296 121.4097 120.7607 118.9494 120.7202 120.3304 119.8292 120.4078 119.763 119.4051 118.1572 122.4377 121.4948 118.3581 120.1471 111.3773 110.1015 111.3777 107.8568 108.1285 107.8592 117.7555 110.8652 131.3793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 11 11 16 16 5 5 5 16 16 16 4 4 8 8 4 4 7 7 10 10 12 12 9 9 12 12 9 9 10 10 5 5 13 13 5 5 14 14 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 5 5 5 5 11 11 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 10 10 10 10 3 6 7 8 7 8 17 18 19 17 18 19 9 13 9 13 10 14 10 14 1 7 1 7 8 15 8 15 2 3 2 3 1 6 1 6 6 15 6 15 -0.0013 179.9992 -179.9947 0.0061 -0.0176 179.9832 -60.3972 -179.9952 60.4035 119.625 0.027 -119.5743 179.9795 -0.0271 -0.0213 179.9721 -179.9811 0.0245 0.0197 -179.9747 -179.9909 0.0057 0.0085 -179.9949 -0.0075 179.9918 179.9931 -0.0076 -179.9928 0.0078 0.0066 -179.9928 -179.9947 0.0087 0.0119 -179.9847 -0.0052 179.9955 179.9893 -0.01 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21596 LenC2= 3935 LenP2D= 13516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.12D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00710 0.01202 0.01287 0.01727 0.01798 0.01806 0.01878 0.01956 0.01985 0.02000 0.02074 0.02094 0.02155 0.02164 0.06014 0.07057 0.07389 0.13982 0.15736 0.15999 0.16000 0.16000 0.16003 0.16023 0.16154 0.16641 0.22006 0.22626 0.24002 0.24868 0.24983 0.25037 0.26924 0.27881 0.33032 0.33036 0.33394 0.33958 0.35018 0.35210 0.35343 0.36519 0.37844 0.39597 0.41142 0.43098 0.45504 0.45956 0.46804 0.48793 0.49103 0.49725 0.50892 0.95685 RFO step: Lambda=-7.76526577D-08. 1 2 0.00019360 0.00000003 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.43861 2.68459 1.87857 2.37046 2.61901 2.76432 1.92520 2.69973 2.70096 2.69644 2.69749 2.79299 2.64460 2.06963 2.64419 2.06603 2.06506 2.09373 2.08230 2.09376 1.87088 2.16417 2.05566 2.06335 2.08881 2.13071 2.06366 2.02759 2.16844 2.08715 2.10532 2.09596 2.08191 2.09285 2.10339 2.08695 2.13792 2.01293 2.13234 2.14462 2.04579 2.09277 1.95059 1.90487 1.95078 1.88399 1.88747 1.88381 2.09270 1.94497 2.24552 -0.00033 3.14124 3.13890 -0.00269 0.00130 -3.14028 -1.05870 -3.14124 1.05952 2.07887 -0.00367 -2.08610 -3.14107 0.00035 0.00051 -3.14126 3.14078 -0.00079 -0.00080 3.14081 3.14057 -0.00067 -0.00104 3.14090 0.00037 -3.14132 -3.14120 0.00030 3.14112 -0.00051 -0.00049 3.14107 -3.14103 0.00024 0.00074 -3.14118 0.00036 -3.14114 -3.14125 0.00044 0.00005 0.00004 -0.00002 -0.00010 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00004 0.00005 0.00014 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 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 0.00000 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 0.00008 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00006 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00004 -0.00004 0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00007 0.00001 0.00006 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00007 -0.00002 -0.00004 0.00003 -0.00003 -0.00002 -0.00002 0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00006 -0.00006 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00009 0.00007 -0.00001 -0.00013 -0.00002 0.00008 0.00000 -0.00004 -0.00002 0.00010 0.00007 0.00034 0.00002 0.00000 -0.00005 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00040 0.00004 0.00010 -0.00014 0.00002 -0.00001 -0.00001 -0.00009 0.00012 -0.00003 -0.00002 0.00003 -0.00001 0.00006 -0.00010 0.00004 0.00004 -0.00010 0.00006 0.00001 0.00000 -0.00001 0.00000 -0.00006 -0.00006 0.00006 0.00003 0.00003 0.00000 0.00002 -0.00002 -0.00003 0.00002 -0.00010 -0.00013 0.00026 0.00023 -0.00017 -0.00020 -0.00016 -0.00053 -0.00056 -0.00052 -0.00003 -0.00002 0.00000 0.00001 0.00004 0.00006 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00003 0.00001 -0.00012 -0.00007 -0.00013 -0.00008 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00004 -0.00002 0.00018 0.00007 -0.00004 -0.00013 -0.00001 0.00009 0.00000 -0.00002 -0.00001 0.00008 0.00013 0.00037 0.00004 -0.00001 -0.00005 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00036 0.00005 0.00012 -0.00017 0.00003 -0.00002 -0.00001 -0.00013 0.00013 0.00001 -0.00006 0.00004 0.00002 0.00008 -0.00013 0.00005 -0.00003 -0.00009 0.00012 0.00001 0.00001 -0.00001 0.00001 -0.00008 -0.00005 0.00005 0.00004 0.00003 0.00006 0.00000 -0.00006 0.00000 -0.00002 -0.00012 -0.00015 0.00029 0.00026 -0.00018 -0.00021 -0.00016 -0.00059 -0.00062 -0.00057 -0.00003 -0.00002 0.00000 0.00001 0.00004 0.00006 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00001 -0.00010 -0.00011 -0.00011 -0.00012 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00004 -0.00002 3.43878 2.68466 1.87852 2.37033 2.61899 2.76441 1.92520 2.69971 2.70096 2.69653 2.69762 2.79336 2.64464 2.06962 2.64414 2.06606 2.06504 2.09373 2.08231 2.09374 1.87124 2.16422 2.05577 2.06318 2.08884 2.13069 2.06365 2.02746 2.16857 2.08716 2.10526 2.09600 2.08193 2.09293 2.10327 2.08699 2.13789 2.01285 2.13245 2.14463 2.04580 2.09276 1.95061 1.90479 1.95074 1.88404 1.88751 1.88383 2.09276 1.94497 2.24545 -0.00033 3.14122 3.13878 -0.00283 0.00160 -3.14002 -1.05889 -3.14145 1.05935 2.07828 -0.00429 -2.08667 -3.14110 0.00032 0.00051 -3.14125 3.14083 -0.00073 -0.00079 3.14084 3.14058 -0.00068 -0.00104 3.14088 0.00039 -3.14132 -3.14118 0.00030 3.14103 -0.00062 -0.00060 3.14094 -3.14104 0.00024 0.00072 -3.14119 0.00034 -3.14114 -3.14129 0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000023 0.000863 0.000194 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.110133e-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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 10 11 11 11 9 12 20 12 5 11 16 7 8 9 10 12 9 13 10 14 15 17 18 19 1.8196 1.4206 0.9941 1.2544 1.3859 1.4628 1.0188 1.4286 1.4293 1.4269 1.4275 1.478 1.3995 1.0952 1.3992 1.0933 1.0928 1.108 1.1019 1.108 -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 = 0.0001|-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 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 12 5 5 11 4 4 7 9 9 10 5 5 9 5 5 10 1 1 6 6 6 8 4 4 4 17 17 18 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 20 11 16 16 7 8 8 10 12 12 9 13 13 10 14 14 6 7 7 8 15 15 17 18 19 18 19 19 3 6 6 107.1936 123.998 117.7805 118.2211 119.6802 122.0807 118.2391 116.1724 124.2425 119.5851 120.6257 120.0896 119.2846 119.9112 120.5156 119.5732 122.4935 115.3326 122.1738 122.8776 117.2153 119.9071 111.7607 109.1409 111.7717 107.9446 108.1441 107.9341 119.9029 111.4385 128.6586 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 11 11 16 16 5 5 5 16 16 16 4 4 8 8 4 4 7 7 10 10 12 12 9 9 12 12 9 9 10 10 5 5 13 13 5 5 14 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 12 12 5 5 5 5 11 11 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 10 10 10 3 6 7 8 7 8 17 18 19 17 18 19 9 13 9 13 10 14 10 14 1 7 1 7 8 15 8 15 2 3 2 3 1 6 1 6 6 15 6 -0.0186 179.9795 179.8454 -0.1539 0.0748 -179.9246 -60.6592 -179.9798 60.7058 119.1105 -0.2101 -119.5245 -179.9701 0.0199 0.0293 -179.9807 179.9536 -0.0455 -0.0457 179.9552 179.9416 -0.0384 -0.0595 179.9605 0.0213 -179.9841 -179.9776 0.0169 179.9731 -0.029 -0.028 179.9699 -179.9678 0.0136 0.0422 -179.9764 0.0205 -179.9739 -179.9803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 177.54409999999996 AuxInfo=1/0/N:11,8,10,7,5,6,9,12,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:20ClOO1NC3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s4;;s5;s5;s1s6s7;s6s8;s4;s2s3s6;s7;s8;s10;s4;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.411342 0.000000 2.805208 2.229142 0.000000 5.071823 6.308880 6.527671 0.000000 3.995305 4.957841 5.171635 1.379993 0.000000 2.705555 2.349221 2.435672 4.209286 2.829849 0.000000 2.669327 4.794579 4.390036 2.405524 1.424189 2.447655 0.000000 4.514855 4.063034 4.862773 2.456570 1.423219 2.440385 2.459182 0.000000 1.720333 3.673882 3.008333 3.665328 2.419700 1.407885 1.384730 2.794530 0.000000 4.005114 2.680850 3.661481 3.703979 2.428331 1.413936 2.811904 1.383097 2.416611 0.000000 6.451589 7.010532 7.603074 1.474026 2.509610 5.187057 3.789886 2.947512 4.928290 4.330079 0.000000 3.024245 1.391915 1.209695 5.669805 4.290407 1.460561 3.783103 3.773728 2.501735 2.498979 6.618103 0.000000 2.805765 5.770283 5.071210 2.645458 2.188997 3.428079 1.087041 3.450277 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5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74382 1.22403 0.97462 1.00923 1.09432 0.91409 1.79725 1.79000 1.80162 0.22699 0.22786 0.22752 0.86209 0.76731 0.90785 0.78514 0.65593 0.94687 1.13229 0.85948 0.94551 0.88082 1.08597 1.10844 1.27544 0.31542 0.33388 0.53043 1.13245 0.85921 0.97240 0.83534 1.15886 1.22727 1.02678 0.28227 0.35240 0.36936 1.15905 0.83129 0.81176 0.72646 0.94700 0.96670 1.21502 0.10940 0.16009 0.49035 1.17444 0.81408 0.77373 0.29326 0.84168 0.95283 0.77015 -0.07431 -0.24619 0.18106 1.17419 0.81398 0.74604 0.39587 0.89260 0.90874 0.86295 -0.04097 -0.34308 0.23292 1.17425 0.81409 0.74197 0.51734 0.90279 0.92377 0.83584 0.12704 0.16551 0.25287 1.17426 0.81412 0.74461 0.51723 0.93458 0.90729 0.81985 0.07823 0.11008 0.27916 1.17438 0.81378 0.74825 0.69028 0.91688 0.86310 0.81485 0.09690 -0.04058 0.24765 1.17440 0.81394 0.75507 0.57379 0.93289 0.95190 0.72574 0.00033 0.16448 0.21427 1.17425 0.81444 0.73253 0.69926 0.86711 0.86296 0.95620 0.16616 0.14771 0.21463 1.17453 0.81385 0.80458 0.17458 0.94141 0.79633 0.75379 0.14366 0.11037 0.17333 0.51449 0.23411 0.51932 0.23227 0.50893 0.20895 0.49947 0.19507 0.51101 0.25105 0.51162 0.26083 0.51100 0.25105 0.47257 0.14778 -6.1501 1.5866 0.1114 6.3525 -61.5710 -72.5901 -79.3337 9.7205 0.2376 0.4963 9.5939 -1.4251 -8.1688 9.7205 0.2376 0.4963 -88.2811 51.5641 -10.1182 -13.8148 45.8705 -0.3857 2.2695 17.0287 -2.9201 -0.5361 -2084.9971 -903.9939 -92.4482 263.5189 13.2427 111.0006 -20.8103 7.2891 -25.0720 -482.2816 -436.2831 -177.2328 -0.7501 3.7864 23.9924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.54409999999996 AuxInfo=1/0/N:11,8,10,7,5,6,9,12,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:20ClOO1NC3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s4;;s5;s5;s1s6s7;s6s8;s4;s2s3s6;s7;s8;s10;s4;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.663812 0.000000 3.001010 2.316993 0.000000 5.152323 6.375436 6.629077 0.000000 4.087023 5.026128 5.263343 1.385919 0.000000 2.852493 2.395301 2.464594 4.272787 2.887137 0.000000 2.729235 4.861914 4.465542 2.433633 1.428635 2.474100 0.000000 4.635063 4.098918 4.932935 2.463286 1.429289 2.482745 2.452786 0.000000 1.819633 3.755026 3.071009 3.714383 2.456932 1.426896 1.399462 2.818368 0.000000 4.139373 2.703196 3.705597 3.727723 2.448532 1.427452 2.803369 1.399245 2.422897 0.000000 6.535686 7.061548 7.696728 1.462813 2.515517 5.249131 3.807546 2.962988 4.971575 4.361571 0.000000 3.251167 1.420621 1.254394 5.750068 4.364194 1.477986 3.848774 3.815888 2.567849 2.511035 6.686334 0.000000 2.799953 5.848785 5.148465 2.676285 2.193020 3.455655 1.095199 3.451604 2.158097 3.898467 4.138894 4.724182 0.000000 5.728329 4.686534 5.853652 2.730426 2.196610 3.461994 3.452501 1.093297 3.911503 2.159443 2.643736 4.670471 4.370258 0.000000 5.007050 2.262701 3.929034 4.620307 3.440649 2.158376 3.896049 2.162599 3.407265 1.092783 5.017774 2.675355 4.991067 2.483684 0.000000 5.133023 7.066971 7.028156 1.018773 2.067567 4.819441 2.590543 3.365395 3.983992 4.515130 2.141763 6.284038 2.391939 3.739676 5.482523 0.000000 6.868012 6.952346 7.774203 2.137544 2.869676 5.334451 4.204447 2.983072 5.234210 4.322030 1.107954 6.709302 4.657487 2.469001 4.844277 2.882870 0.000000 7.237102 8.134222 8.654553 2.100255 3.398717 6.235860 4.530600 4.037833 5.806297 5.431079 1.101908 7.694395 4.631425 3.740418 6.116436 2.310326 1.787191 0.000000 6.870367 6.953024 7.776461 2.137691 2.870145 5.335697 4.206246 2.981861 5.236089 4.321899 1.107970 6.710847 4.659827 2.465046 4.843536 2.885021 1.794357 1.787085 0.000000 5.123680 0.994094 2.343882 7.340889 5.979386 3.238991 5.708813 5.090808 4.502464 3.693357 8.053760 1.959924 6.644761 5.672994 3.225153 8.001850 7.938730 9.123979 7.939764 0.000000 1.3207826 0.5096350 0.3686101 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21596 LenC2= 3913 LenP2D= 13410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.52D-04 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -973.923228931882 -973.928189058217 -0.004960126335 -974.099902967201 -0.171713908984 -974.014826132767 0.085076834433 -974.168996845622 -0.154170712855 -974.176335372218 -0.007338526596 -974.177037613901 -0.000702241683 -974.177098518170 -0.000060904269 -974.177103064185 -0.000004546015 -974.177206217632 -0.000103153448 -974.177205804385 0.000000413248 -974.177206512262 -0.000000707877 -974.177206555881 -0.000000043619 -974.177206583226 -0.000000027344 -974.177206584669 -0.000000001444 -974.177206584883 -0.000000000214 -974.177206584884 -0.000000000002 -974.177206584894 -0.000000000010 -974.177206585 18 9.710932249629e+02 -3.815192050907e+03 1.109765649695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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. -2.41964503e+00 6.24210818e-01 4.38430779e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.019665605 -0.044492840 -0.002855130 -0.004373911 0.032755292 0.002056922 0.049448371 -0.053361663 -0.003467869 -0.014306457 0.014145364 0.000894236 -0.004700694 -0.009450597 -0.000586182 0.001002177 0.004383846 0.000284225 -0.006280104 0.007229764 0.000459060 -0.010696152 -0.000602978 -0.000025502 -0.012055686 0.017711405 0.001140908 0.008804185 0.009017999 0.000555539 0.003377580 -0.003137019 -0.000178585 -0.026466878 0.041358624 0.002679064 -0.001946045 -0.004665342 -0.000288755 -0.003493841 0.003894239 0.000231073 -0.000333873 -0.003389886 -0.000197167 0.002093762 -0.005721722 -0.000340264 -0.000044978 0.000667222 0.000978514 0.001222856 -0.001419184 -0.000094096 -0.000060508 0.000832360 -0.000890925 -0.000855408 -0.005754885 -0.000355066 0.053361663 0.014560805 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -974.189464987447 -974.189530097748 -0.000065110302 -974.189526107210 0.000003990538 -974.189531205952 -0.000005098742 -974.189531292001 -0.000000086049 -974.189531351252 -0.000000059251 -974.189531359652 -0.000000008400 -974.189531360010 -0.000000000358 -974.189531360048 -0.000000000038 -974.189531360045 0.000000000003 -974.189531360 10 9.704555483514e+02 -3.785587032383e+03 1.095300553060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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 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 -100.696687 -18.794286 -18.750275 -14.040668 -10.026182 -9.976111 -9.973308 -9.949656 -9.929195 -9.921303 -9.920370 -9.914850 -9.175697 -7.001792 -6.987985 -6.986734 -0.999153 -0.918209 -0.880935 -0.807963 -0.757498 -0.710256 -0.676180 -0.651714 -0.592514 -0.569677 -0.526408 -0.499962 -0.479052 -0.449229 -0.415103 -0.411040 -0.407638 -0.397404 -0.388183 -0.388131 -0.372687 -0.359942 -0.349306 -0.335305 -0.315034 -0.302933 -0.268627 -0.264461 -0.260156 -0.224975 -0.213306 -0.192645 -0.076398 -0.049264 -0.012383 0.012531 0.036541 0.052489 0.075614 0.100895 0.106366 0.107203 0.136979 0.148706 0.155919 0.158975 0.176028 0.185776 0.193765 0.217999 0.218934 0.240083 0.249569 0.261681 0.281242 0.292124 0.298205 0.298848 0.329671 0.338098 0.343296 0.357551 0.372947 0.386142 0.386289 0.396130 0.397395 0.399348 0.417799 0.425417 0.426145 0.478446 0.488755 0.500051 0.513681 0.541146 0.555885 0.574839 0.601104 0.614156 0.623147 0.659932 0.665204 0.686427 0.700428 0.709218 0.744675 0.759228 0.805100 0.811019 0.826451 0.842955 0.865918 0.887121 0.937404 0.949699 0.967941 0.999113 1.027591 1.033072 1.057875 1.078885 1.103543 1.121319 1.156275 1.204168 1.282568 1.321777 1.446620 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2.091288 2.840007 1.580818 2.610745 2.707574 2.156573 2.936755 2.727081 2.509047 2.770430 2.689889 2.564982 2.362037 3.168234 2.773406 2.511442 2.619007 2.462386 2.983434 3.134147 2.964526 2.813734 2.929848 2.900858 2.921438 3.045398 2.617952 2.499621 3.001300 2.738958 3.120915 2.820390 3.268443 3.030644 2.936462 2.798715 3.073523 3.826577 4.816387 5.205116 16.518542 16.576613 16.511553 34.882175 57.412238 57.406190 57.391731 57.402038 57.404643 57.393235 57.400211 57.382320 80.070623 105.853764 105.841329 561.970217 9.704555483514D+02 PT663.200S 2018-04-15T13:09:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O N C C C C C C C C H H H H H H H H 0.043461 -0.467687 -0.216336 -0.417118 0.519279 0.356760 -0.455481 -0.379399 -0.325472 -0.306793 -0.635258 0.113568 0.251402 0.248405 0.282120 0.305463 0.237940 0.227550 0.237950 0.379646 0.00000 -9.97611 -9.97331 -9.94966 -9.92920 -9.92130 -9.92037 -9.91485 -9.17570 -7.00179 -6.98799 -6.98673 -0.99915 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15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74384 1.22400 0.97489 1.00967 1.09504 0.91921 1.79813 1.78721 1.80197 0.22734 0.22852 0.22780 0.86799 0.72582 0.90864 0.84367 0.66132 0.96650 1.13237 0.85940 0.95133 0.89464 1.08038 1.08571 1.27667 0.31472 0.33661 0.52976 1.13255 0.85913 0.97718 0.85573 1.15258 1.19509 1.02361 0.30087 0.36102 0.37999 1.15905 0.83130 0.81189 0.72495 0.94560 0.96796 1.21360 0.11058 0.15722 0.48828 1.17445 0.81409 0.77291 0.30197 0.84004 0.94846 0.76950 -0.07503 -0.22595 0.18338 1.17425 0.81402 0.74609 0.42751 0.88665 0.89644 0.85489 -0.06629 -0.33254 0.23814 1.17428 0.81411 0.74283 0.52677 0.89587 0.92240 0.82991 0.09556 0.16405 0.25665 1.17429 0.81413 0.74425 0.53026 0.92623 0.90505 0.81339 0.07955 0.10120 0.27929 1.17452 0.81382 0.74388 0.73573 0.89519 0.82133 0.80461 0.08713 -0.04971 0.24168 1.17442 0.81395 0.75535 0.58295 0.92610 0.94851 0.72473 0.00271 0.16368 0.22060 1.17424 0.81445 0.73270 0.69848 0.86710 0.86604 0.95648 0.16155 0.14603 0.21492 1.17463 0.81388 0.80248 0.23591 0.92266 0.78192 0.73755 0.13767 0.10884 0.18355 0.51064 0.24102 0.51572 0.24053 0.51049 0.20732 0.49696 0.19560 0.51007 0.25220 0.51179 0.26050 0.51007 0.25224 0.47353 0.14473 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O N C C C C C C C C H H H H H H H H -0.011559 -0.461577 -0.237751 -0.410428 0.496173 0.360841 -0.422427 -0.367642 -0.268182 -0.312985 -0.631992 0.100917 0.248341 0.243749 0.282186 0.307444 0.237729 0.227715 0.237698 0.381749 0.00000 -2.56798469e+00 7.35257121e-01 5.24292105e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5272 1.8688 0.1333 6.7907 -61.8313 -73.3881 -79.7876 10.2195 0.2199 0.4893 9.8377 -1.7191 -8.1186 10.2195 0.2199 0.4893 -95.3990 56.5024 -9.7953 -15.4729 48.9205 -0.1363 1.3607 18.7790 -2.8655 -0.4887 -2133.9178 -982.4856 -93.5464 270.5101 12.6293 111.3377 -22.9098 7.0043 -27.2652 -501.9926 -444.8551 -190.9015 -1.2369 3.6014 24.7595 0 -974.1895314 7.212E-9 3.542E-5 7.3140839,-1.2781131,-6.0359708,7.5979165,0.1634938,0.3637984 C01 [X(C8H8Cl1N1O2)] -2.5679847 0.7352571 0.0524292 @ 0.000018101 -0.000046870 -0.000002396 0.000048242 0.000002703 -0.000001746 -0.000086117 0.000055643 0.000004354 0.000048013 -0.000012242 -0.000021770 -0.000009455 0.000001720 0.000003709 -0.000044597 -0.000041362 -0.000002166 -0.000029646 -0.000013721 -0.000000978 0.000041183 -0.000009754 -0.000001080 -0.000044770 0.000033557 0.000000142 -0.000049486 0.000035160 0.000002057 -0.000034180 0.000033210 0.000008643 0.000188587 -0.000060042 -0.000003313 -0.000001862 -0.000000245 0.000000274 -0.000014198 0.000003065 0.000001568 -0.000002738 -0.000009898 -0.000001221 -0.000021968 0.000008580 0.000013162 0.000002793 0.000001851 0.000001651 0.000001787 -0.000003078 -0.000004399 0.000006824 -0.000000862 0.000002401 -0.000016513 0.000022583 0.000001110 177.54409999999996 AuxInfo=1/0/N:11,8,10,7,5,6,9,12,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:20ClOO1NC3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s4;;s5;s5;s1s6s7;s6s8;s4;s2s3s6;s7;s8;s10;s4;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000287309 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H8ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 177.54409999999996 0 1 AuxInfo=1/0/N:11,8,10,7,5,6,9,12,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:20ClOO1NC3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s4;;s5;s5;s1s6s7;s6s8;s4;s2s3s6;s7;s8;s10;s4;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8136.inp" -scrdir="/scratch/" chk=000287309-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 000287309 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 3 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000061 0.006772 0.002194 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.866452e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 745.6413843447 144 332 144 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.54409999999996 AuxInfo=1/0/N:11,8,10,7,5,6,9,12,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:20ClOO1NC3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s4;;s5;s5;s1s6s7;s6s8;s4;s2s3s6;s7;s8;s10;s4;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.663812 0.000000 3.001009 2.316993 0.000000 5.152323 6.375437 6.629077 0.000000 4.087023 5.026128 5.263342 1.385920 0.000000 2.852493 2.395301 2.464594 4.272788 2.887137 0.000000 2.729234 4.861914 4.465541 2.433634 1.428636 2.474100 0.000000 4.635063 4.098918 4.932935 2.463287 1.429289 2.482745 2.452786 0.000000 1.819633 3.755027 3.071010 3.714383 2.456931 1.426896 1.399462 2.818368 0.000000 4.139373 2.703196 3.705597 3.727724 2.448532 1.427452 2.803370 1.399245 2.422897 0.000000 6.535686 7.061548 7.696728 1.462813 2.515517 5.249131 3.807546 2.962988 4.971575 4.361571 0.000000 3.251167 1.420621 1.254394 5.750069 4.364194 1.477985 3.848774 3.815888 2.567850 2.511036 6.686334 0.000000 2.799954 5.848786 5.148465 2.676284 2.193019 3.455655 1.095198 3.451604 2.158096 3.898467 4.138894 4.724182 0.000000 5.728329 4.686534 5.853651 2.730426 2.196610 3.461994 3.452502 1.093297 3.911503 2.159443 2.643736 4.670471 4.370258 0.000000 5.007050 2.262701 3.929034 4.620308 3.440649 2.158376 3.896049 2.162600 3.407266 1.092783 5.017774 2.675355 4.991067 2.483684 0.000000 5.133024 7.066972 7.028156 1.018772 2.067567 4.819441 2.590544 3.365395 3.983992 4.515131 2.141763 6.284038 2.391939 3.739676 5.482523 0.000000 6.868012 6.952347 7.774203 2.137544 2.869676 5.334452 4.204447 2.983073 5.234210 4.322031 1.107953 6.709303 4.657486 2.469002 4.844278 2.882869 0.000000 7.237102 8.134222 8.654552 2.100255 3.398717 6.235860 4.530600 4.037833 5.806296 5.431079 1.101908 7.694395 4.631424 3.740419 6.116436 2.310325 1.787190 0.000000 6.870368 6.953024 7.776461 2.137692 2.870146 5.335697 4.206246 2.981861 5.236089 4.321899 1.107969 6.710848 4.659826 2.465046 4.843536 2.885021 1.794356 1.787085 0.000000 5.123680 0.994094 2.343882 7.340890 5.979385 3.238990 5.708813 5.090807 4.502464 3.693357 8.053760 1.959924 6.644761 5.672993 3.225152 8.001850 7.938730 9.123978 7.939763 0.000000 C8H8ClNO2 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 0 177.54409999999996 AuxInfo=1/0/N:11,8,10,7,5,6,9,12,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:20ClOO1NC3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s4;;s5;s5;s1s6s7;s6s8;s4;s2s3s6;s7;s8;s10;s4;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;; 1.3207825 0.5096350 0.3686101 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= 4278 NPrTT= 21596 LenC2= 3913 LenP2D= 13410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.52D-04 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -973.942613631986 -973.900180177045 0.042433454941 -974.081064301922 -0.180884124877 -973.985995899412 0.095068402511 -974.165464770535 -0.179468871123 -974.187849359657 -0.022384589123 -974.189340029388 -0.001490669731 -974.189505404816 -0.000165375428 -974.189520919091 -0.000015514275 -974.189522468164 -0.000001549073 -974.189535795369 -0.000013327205 -974.189535748359 0.000000047010 -974.189535825031 -0.000000076673 -974.189535948659 -0.000000123627 -974.189535961028 -0.000000012369 -974.189535962011 -0.000000000983 -974.189535962060 -0.000000000049 -974.189535962065 -0.000000000004 -974.189535962070 -0.000000000005 -974.189535962 19 9.704553493210e+02 -3.785586650694e+03 1.095300381067e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032377. 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-15 1.59D-09 XBig12= 6.09D+02 2.15D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-15 1.59D-09 XBig12= 1.94D+02 3.08D+00. 60 vectors produced by pass 2 Test12= 7.31D-15 1.59D-09 XBig12= 1.42D+00 1.93D-01. 60 vectors produced by pass 3 Test12= 7.31D-15 1.59D-09 XBig12= 1.59D-03 4.52D-03. 50 vectors produced by pass 4 Test12= 7.31D-15 1.59D-09 XBig12= 2.90D-07 7.08D-05. 12 vectors produced by pass 5 Test12= 7.31D-15 1.59D-09 XBig12= 2.04D-11 4.85D-07. 2 vectors produced by pass 6 Test12= 7.31D-15 1.59D-09 XBig12= 1.96D-15 8.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 304 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.335 0.598 119.321 -0.019 0.019 48.370 394.448 -5.400 242.378 -0.109 0.071 70.342 (Enter /mnt/data/applications/G09/g09/l716.exe) PT640.400S 2018-04-15T13:12:10.000+02:00 -100.69669 -18.79429 -18.75027 -14.04069 -10.02618 -9.97611 -9.97331 -9.94966 -9.92919 -9.92131 -9.92037 -9.91486 -9.17570 -7.00179 -6.98799 -6.98674 -0.99915 -0.91821 -0.88094 -0.80796 -0.75750 -0.71026 -0.67618 -0.65172 -0.59252 -0.56968 -0.52641 -0.49997 -0.47905 -0.44923 -0.41511 -0.41104 -0.40764 -0.39740 -0.38818 -0.38813 -0.37269 -0.35994 -0.34931 -0.33531 -0.31503 -0.30293 -0.26863 -0.26446 -0.26016 -0.22497 -0.21331 -0.19265 -0.07640 -0.04926 -0.01238 0.01253 0.03652 0.05248 0.07561 0.10089 0.10636 0.10720 0.13696 0.14870 0.15591 0.15896 0.17601 0.18577 0.19376 0.21799 0.21892 0.24007 0.24953 0.26160 0.28125 0.29212 0.29819 0.29880 0.32966 0.33808 0.34327 0.35757 0.37293 0.38610 0.38630 0.39615 0.39744 0.39931 0.41770 0.42539 0.42612 0.47846 0.48875 0.50006 0.51369 0.54116 0.55591 0.57484 0.60113 0.61417 0.62316 0.65997 0.66520 0.68645 0.70047 0.70919 0.74466 0.75925 0.80509 0.81102 0.82644 0.84295 0.86590 0.88714 0.93743 0.94969 0.96793 0.99908 1.02757 1.03306 1.05789 1.07886 1.10355 1.12129 1.15625 1.20418 1.28256 1.32174 1.44661 1.47507 1.59633 1.73544 5.88490 5.91915 5.94287 8.85440 22.23770 22.49272 22.52156 22.55909 22.56865 22.65943 22.71044 22.76930 31.50141 41.47208 41.56058 217.76130 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O N C C C C C C C C H H H H H H H H -0.011546 -0.461575 -0.237723 -0.410539 0.496393 0.360786 -0.422439 -0.367717 -0.268027 -0.313176 -0.632032 0.100829 0.248365 0.243757 0.282217 0.307466 0.237750 0.227733 0.237718 0.381759 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O N C C C C C C C C -0.011546 -0.079816 -0.237723 -0.103073 0.496393 0.360786 -0.174075 -0.123960 -0.268027 -0.030959 0.071170 0.100829 0.00000 2.62699376e+00 -4.87159994e-01 1.88327793e-03 1.90335186e+02 5.98003113e-01 1.19320922e+02 -1.86464803e-02 1.90373506e-02 4.83701929e+01 -0.0017 0.0018 0.0019 3.5972 3.8374 5.9193 38.7269 77.6714 104.0843 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.7199 77.6566 104.0783 162.0605 173.5117 193.4272 204.0765 283.1786 283.8892 329.1292 354.8620 424.0690 447.8160 498.8658 521.2249 557.2736 589.3386 596.2688 674.7475 677.1957 703.0549 747.4982 825.7884 852.5721 853.9232 975.8717 982.2219 1032.4141 1074.0571 1122.2600 1140.2009 1164.5417 1182.2696 1255.3648 1305.7828 1327.0653 1354.2876 1429.7144 1448.6780 1467.9690 1470.2767 1498.5375 1525.7843 1560.5369 1630.5532 1649.5698 2958.8078 3027.1895 3101.6348 3146.2183 3159.9408 3185.1322 3536.7677 3582.8592 14.0762 4.0146 3.3593 4.4147 1.0918 11.0535 4.9713 5.0834 3.8599 7.9503 10.3283 1.2595 2.4952 6.4825 4.9300 1.5100 4.4399 2.6928 6.6053 3.0994 4.8163 4.0841 1.5218 5.8219 1.7064 5.6051 1.3511 2.8705 2.3836 1.2798 1.7520 1.6949 1.4991 1.3737 2.4795 2.3229 2.5102 3.9157 1.2371 2.2428 1.0410 1.1442 3.1977 3.7824 6.8632 8.4649 1.0372 1.1013 1.0969 1.0920 1.0885 1.0957 1.0642 1.0775 0.0124 0.0143 0.0214 0.0683 0.0194 0.2437 0.1220 0.2402 0.1833 0.5074 0.7663 0.1334 0.2948 0.9505 0.7891 0.2763 0.9086 0.5641 1.7719 0.8374 1.4026 1.3445 0.6114 2.4933 0.7331 3.1450 0.7680 1.8027 1.6201 0.9497 1.3420 1.3543 1.2346 1.2755 2.4909 2.4102 2.7126 4.7158 1.5296 2.8476 1.3259 1.5139 4.3861 5.4271 10.7510 13.5710 5.3498 5.9464 6.2173 6.3688 6.4037 6.5491 7.8427 8.1492 0.4635 2.2956 0.4343 0.9324 1.2607 0.2988 0.1039 1.9832 0.0239 1.7376 1.7323 139.0862 0.1989 3.6177 46.1240 68.9199 29.2354 37.5886 7.9159 55.8691 0.1991 9.0638 22.1511 31.7298 49.3675 262.2779 0.9627 139.5274 31.2115 1.5241 46.1080 81.9382 11.4760 16.8469 88.9933 50.9294 41.4513 22.8883 5.3488 53.8350 14.4890 23.0557 151.9130 35.8619 733.4169 209.8830 90.2082 42.9162 21.2810 4.1953 8.1587 4.4533 49.0327 61.5687 17 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.19 0.00 0.00 0.51 0.00 0.00 -0.71 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 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