Gaussian 09 GINC-KIMIK2019 CBGUSER 000264291 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 193.54349999999994 0 1 AuxInfo=1/0/N:7,8,10,11,13,6,9,12,1,5,2,3,4/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:19ClO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s6;s6;s5;s7s9;s8s9;s2s6;s1s12;s7;s8;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30864.inp" -scrdir="/scratch/" chk=000264291.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 000264291 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 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 3 0 0 0 2 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 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 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 11 12 13 13 13 12 5 5 9 7 8 12 10 14 11 15 10 11 16 17 13 18 19 1.7675 1.206 1.2192 1.2184 1.4879 1.4018 1.4045 1.5069 1.3964 1.0907 1.3959 1.0976 1.4017 1.4007 1.0963 1.0965 1.5161 1.1102 1.1102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 7 7 8 6 6 10 6 6 11 5 5 10 7 7 9 8 8 9 2 2 6 1 1 1 12 12 18 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 4 9 9 8 12 12 10 14 14 11 15 15 10 11 11 9 16 16 9 17 17 6 13 13 12 18 19 18 19 19 125.2562 117.3095 117.4343 120.0377 122.9771 116.9852 120.1006 121.1527 118.7467 120.4391 119.2901 120.2708 119.1788 119.3427 121.4784 119.1488 120.9646 119.8866 118.7954 121.0437 120.1609 121.1634 122.2886 116.548 109.7864 108.3195 108.3182 111.2027 111.1967 107.9175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 8 8 12 12 7 7 12 12 7 7 8 8 6 6 14 14 6 6 15 15 5 5 11 11 5 5 10 10 2 2 2 6 6 6 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 13 13 10 11 10 11 10 14 10 14 11 15 11 15 2 13 2 13 9 16 9 16 9 17 9 17 7 16 7 16 8 17 8 17 1 18 19 1 18 19 -0.0268 179.9715 179.9729 -0.0289 -0.0044 179.9891 -179.997 -0.0034 0.0067 -179.9887 179.9997 0.0043 179.7968 -0.2127 -0.196 179.7945 -0.0008 179.9979 -179.9946 0.0042 -0.0036 179.9979 179.9918 -0.0067 -179.9978 0.0034 0.004 -179.9948 -180.0 -0.0014 -0.0017 179.9968 0.0796 119.9375 -119.7728 -179.9107 -60.0528 60.2369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 4465 NPrTT= 22868 LenC2= 3982 LenP2D= 13778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.58D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00530 0.00553 0.00674 0.01584 0.01666 0.02042 0.02075 0.02082 0.02096 0.02104 0.02111 0.02116 0.03460 0.06650 0.07021 0.09638 0.14365 0.15445 0.16002 0.16005 0.16038 0.16247 0.18699 0.20715 0.22025 0.23296 0.23863 0.24998 0.25000 0.25018 0.25135 0.25854 0.29167 0.30454 0.32061 0.32525 0.32595 0.33218 0.33953 0.34085 0.34132 0.34814 0.41313 0.41894 0.45121 0.45682 0.46045 0.46693 0.63730 0.95923 0.99814 RFO step: Lambda=-9.09314336D-08. 1 2 0.00019153 0.00000004 0.00000091 0.00000091 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.50421 2.37366 2.43791 2.43661 2.81456 2.68713 2.68736 2.85582 2.66043 2.06824 2.65521 2.06817 2.66598 2.66941 2.06535 2.06536 2.89826 2.08425 2.08426 2.17128 2.05628 2.05562 2.08502 2.14679 2.05138 2.10330 2.11135 2.06854 2.10709 2.06187 2.11422 2.07230 2.07551 2.13537 2.06895 2.12974 2.08450 2.06665 2.12973 2.08680 2.10935 2.14046 2.03338 1.96849 1.86349 1.86346 1.92960 1.92963 1.90638 -0.00022 3.14138 -3.14152 0.00008 0.00003 -3.14158 3.14158 -0.00002 0.00000 3.14157 -3.14156 0.00002 3.14151 -0.00048 -0.00012 3.14108 -0.00003 3.14156 3.14157 -0.00002 -0.00003 3.14156 3.14159 -0.00001 -3.14159 0.00000 0.00000 -3.14159 -3.14157 0.00003 0.00002 -3.14156 -0.00007 2.08486 -2.08500 -3.14126 -1.05633 1.05700 0.00000 0.00002 0.00005 0.00005 0.00013 0.00002 0.00001 0.00006 0.00002 0.00000 0.00005 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00006 0.00000 0.00000 -0.00004 0.00003 0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00005 0.00003 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -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 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00015 0.00007 0.00002 0.00002 0.00042 -0.00001 0.00002 0.00001 0.00005 0.00001 0.00005 0.00000 -0.00007 -0.00009 -0.00001 -0.00001 0.00005 0.00000 0.00000 0.00005 -0.00003 -0.00004 0.00002 0.00004 -0.00006 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00002 -0.00011 -0.00010 0.00020 -0.00010 0.00004 0.00005 -0.00013 0.00006 0.00007 0.00001 0.00003 -0.00004 0.00003 0.00007 0.00007 -0.00011 -0.00011 0.00007 0.00012 0.00012 -0.00011 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00014 -0.00014 0.00014 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 0.00015 0.00019 0.00012 -0.00013 -0.00010 -0.00016 0.00001 -0.00006 -0.00002 -0.00002 0.00013 0.00004 0.00000 0.00019 0.00001 0.00001 0.00006 -0.00002 0.00007 0.00002 -0.00001 0.00000 0.00015 0.00001 0.00001 -0.00013 0.00008 0.00005 -0.00010 0.00012 -0.00002 0.00002 0.00002 -0.00004 0.00004 0.00008 -0.00012 0.00013 0.00010 -0.00023 0.00014 -0.00011 -0.00003 0.00013 -0.00009 -0.00004 0.00004 0.00012 -0.00016 0.00013 0.00011 0.00011 -0.00012 -0.00010 -0.00013 0.00003 0.00003 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00002 -0.00006 -0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00014 -0.00015 -0.00004 0.00011 -0.00019 -0.00014 0.00001 0.00000 -0.00001 0.00055 0.00003 0.00002 0.00019 0.00006 0.00001 0.00011 -0.00002 0.00000 -0.00007 -0.00002 -0.00001 0.00020 0.00001 0.00001 -0.00008 0.00006 0.00002 -0.00008 0.00015 -0.00008 0.00001 0.00003 -0.00004 0.00005 0.00005 -0.00010 0.00003 0.00000 -0.00003 0.00005 -0.00007 0.00002 0.00000 -0.00003 0.00003 0.00005 0.00015 -0.00020 0.00015 0.00019 0.00018 -0.00023 -0.00021 -0.00006 0.00015 0.00015 -0.00015 -0.00015 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00020 0.00011 -0.00020 0.00011 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00015 0.00033 -0.00003 -0.00017 0.00001 -0.00035 3.50407 2.37367 2.43792 2.43660 2.81511 2.68716 2.68738 2.85602 2.66049 2.06825 2.65533 2.06814 2.66597 2.66935 2.06532 2.06535 2.89846 2.08426 2.08427 2.17121 2.05634 2.05564 2.08494 2.14694 2.05130 2.10330 2.11138 2.06850 2.10715 2.06192 2.11412 2.07233 2.07551 2.13534 2.06900 2.12967 2.08452 2.06664 2.12970 2.08684 2.10940 2.14061 2.03318 1.96864 1.86367 1.86364 1.92937 1.92942 1.90632 -0.00006 3.14152 3.14152 -0.00008 0.00002 -3.14158 3.14158 -0.00002 0.00001 3.14158 -3.14155 0.00002 3.14131 -0.00036 -0.00032 3.14119 -0.00003 3.14156 3.14157 -0.00003 -0.00003 3.14155 3.14159 -0.00001 -3.14159 0.00000 0.00001 -3.14158 -3.14156 0.00004 0.00002 -3.14156 0.00008 2.08519 -2.08503 -3.14143 -1.05632 1.05665 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000024 0.000749 0.000192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.355557e-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 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 11 12 13 13 13 12 5 5 9 7 8 12 10 14 11 15 10 11 16 17 13 18 19 1.8543 1.2561 1.2901 1.2894 1.4894 1.422 1.4221 1.5112 1.4078 1.0945 1.4051 1.0944 1.4108 1.4126 1.0929 1.0929 1.5337 1.1029 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 3 3 4 7 7 8 6 6 10 6 6 11 5 5 10 7 7 9 8 8 9 2 2 6 1 1 1 12 12 18 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 4 9 9 8 12 12 10 14 14 11 15 15 10 11 11 9 16 16 9 17 17 6 13 13 12 18 19 18 19 19 124.4054 117.8162 117.7784 119.4627 123.0021 117.5352 120.5099 120.9713 118.5188 120.7276 118.1365 121.1358 118.7341 118.9181 122.3478 118.5419 122.0252 119.4329 118.4101 122.0248 119.5651 120.8569 122.6392 116.5038 112.7862 106.7698 106.7685 110.5579 110.5595 109.2276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 8 8 12 12 7 7 12 12 7 7 8 8 6 6 14 14 6 6 15 15 5 5 11 11 5 5 10 10 2 2 2 6 6 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 13 10 11 10 11 10 14 10 14 11 15 11 15 2 13 2 13 9 16 9 16 9 17 9 17 7 16 7 16 8 17 8 17 1 18 19 1 18 -0.0124 179.9876 180.0044 0.0044 0.0016 -179.9991 179.9994 -0.0013 0.0 179.9987 -179.9979 0.0009 179.9955 -0.0273 -0.0068 179.9704 -0.0018 179.9982 179.9989 -0.0011 -0.0015 179.9982 179.9999 -0.0005 -179.9997 0.0003 0.0003 -179.9997 -179.9987 0.0017 0.0013 -179.9983 -0.0043 119.4534 -119.4614 -179.981 -60.5233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 193.54349999999994 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74382 1.22404 0.97407 1.01127 1.08744 0.91937 1.78248 1.80246 1.80346 0.22883 0.22718 0.22738 0.66772 0.92177 0.93145 0.51895 0.92900 0.96490 1.13248 0.85916 0.97937 0.84098 1.31490 1.14051 0.93997 0.37676 0.22589 0.32731 1.13260 0.85892 0.98316 0.90705 1.31034 0.99636 1.04159 0.38901 0.20643 0.35084 1.13261 0.85892 0.98349 0.90755 1.26267 1.04471 1.04030 0.35948 0.23383 0.34942 1.15950 0.83052 0.90159 0.55784 1.03220 0.96799 0.98362 0.19051 0.04174 0.29234 1.17437 0.81383 0.75848 0.46318 0.90890 0.93234 0.77047 -0.06185 -0.29692 0.22489 1.17435 0.81397 0.75139 0.57695 0.93343 0.94411 0.75288 0.04266 0.09109 0.23819 1.17437 0.81399 0.75494 0.56636 0.92851 0.95952 0.72987 0.05679 0.13446 0.20555 1.17440 0.81393 0.77246 0.35632 0.78472 0.96400 0.82921 -0.03603 -0.23834 0.22225 1.17436 0.81401 0.75354 0.56253 0.93314 0.95035 0.74309 0.10194 0.13498 0.20889 1.17436 0.81401 0.75403 0.57243 0.94370 0.94229 0.73928 0.09968 0.11470 0.21132 1.17453 0.81379 0.79356 0.27533 0.92817 0.89119 0.68599 0.04675 0.04465 0.15041 1.17425 0.81407 0.72140 0.85059 0.76892 0.93972 0.97148 0.07398 0.17417 0.26541 0.51796 0.22933 0.50625 0.20532 0.50532 0.20630 0.50500 0.20377 0.50161 0.21621 0.50161 0.21631 -0.9235 2.2607 -0.0041 2.4421 -115.5877 -77.4203 -79.9775 -8.9546 -0.0138 -0.0343 -24.5925 13.5748 11.0177 -8.9546 -0.0138 -0.0343 102.1380 -12.8391 0.4720 35.2947 9.1706 0.1489 38.1406 -4.1219 0.1609 0.1022 -5243.9313 -509.4882 -85.5846 36.5214 -2.3219 44.7896 0.4556 -1.6121 0.7586 -902.2867 -732.1213 -107.7353 0.3857 -0.5745 22.2230 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.54349999999994 AuxInfo=1/0/N:7,8,10,11,13,6,9,12,1,5,2,3,4/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:19ClO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s6;s6;s5;s7s9;s8s9;s2s6;s1s12;s7;s8;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.000998 0.000000 8.995888 7.370613 0.000000 9.261321 6.996873 2.281821 0.000000 8.461024 6.502584 1.290089 1.289398 0.000000 4.235464 2.410142 5.025386 5.026484 4.293261 0.000000 4.820979 3.706941 4.178458 4.803535 3.781868 1.421968 0.000000 5.332894 2.818829 4.802243 4.179254 3.781093 1.422090 2.456331 0.000000 6.986017 5.044787 2.382414 2.381368 1.489402 2.803861 2.422862 2.420397 0.000000 6.228291 4.866979 2.771293 3.649532 2.495776 2.456967 1.407839 2.836287 1.410775 0.000000 6.633586 4.223869 3.653781 2.775051 2.499694 2.457342 2.839591 1.405079 1.412593 2.473516 0.000000 2.827322 1.256086 6.517571 6.493344 5.803211 1.511236 2.578127 2.508630 4.313938 3.861679 3.814398 0.000000 1.854349 2.451126 7.154010 7.548080 6.673332 2.589344 2.975610 3.882716 5.219020 4.383311 5.046487 1.533694 0.000000 4.437578 4.073288 4.819278 5.763628 4.650372 2.195815 1.094463 3.456146 3.409915 2.156662 3.933957 2.827516 2.616358 0.000000 5.326786 2.449837 5.784973 4.859761 4.677982 2.165180 3.436695 1.094427 3.425611 3.930309 2.182263 2.663356 4.184716 4.348241 0.000000 6.890674 5.850892 2.420690 3.967058 2.687306 3.459803 2.192809 3.928729 2.167987 1.092934 3.451364 4.766339 5.039307 2.510207 5.022945 0.000000 7.523203 4.896874 3.975503 2.429938 2.695301 3.459694 3.932098 2.190312 2.171057 3.452030 1.092944 4.698259 6.028330 5.026295 2.550566 4.333789 0.000000 2.415635 3.164092 6.993403 7.574532 6.625980 2.873514 2.933163 4.207381 5.231384 4.270794 5.233753 2.180983 1.102937 2.395495 4.639183 4.799985 6.250258 0.000000 2.415619 3.164155 6.993795 7.575127 6.626517 2.873825 2.933365 4.207885 5.231891 4.271131 5.234334 2.181007 1.102941 2.395362 4.639693 4.800230 6.250904 1.798381 0.000000 2.5300447 0.2553099 0.2322552 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= 144 144 144 144 144 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4465 NPrTT= 22868 LenC2= 3963 LenP2D= 13673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.06D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 143 143 143 143 143 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1047.70075766055 -1047.04692496368 0.653832696869 -1045.65930924774 1.387615715941 -1047.81914479650 -2.159835548766 -1047.99707699866 -0.177932202156 -1048.00352766671 -0.006450668052 -1048.01458439927 -0.011056732561 -1048.01526530001 -0.000680900736 -1048.01555982533 -0.000294525321 -1048.01572949399 -0.000169668668 -1048.01581203293 -0.000082538934 -1048.01583090758 -0.000018874656 -1048.01583485315 -0.000003945563 -1048.01599262111 -0.000157767960 -1048.01599258949 0.000000031616 -1048.01599265844 -0.000000068949 -1048.01599282847 -0.000000170029 -1048.01599283808 -0.000000009606 -1048.01599284054 -0.000000002467 -1048.01599284061 -0.000000000068 -1048.01599284064 -0.000000000030 -1048.01599284064 -0.000000000005 -1048.01599284 22 1.045086624670e+03 -4.082186432571e+03 1.181893951431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.63351081e-01 8.89430307e-01 -1.61461422e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.039848967 -0.002424876 0.000016744 -0.030287965 -0.069731723 0.000017422 0.036999518 0.089003926 -0.000346558 0.047964729 -0.083889265 0.000426479 -0.070579341 -0.003770362 -0.000068605 -0.011851107 -0.003184094 -0.000007592 -0.001033577 0.008795912 -0.000020390 0.000613001 -0.012516660 0.000039685 -0.007691031 0.000812747 -0.000012824 0.008479074 0.012344784 -0.000042515 0.007321963 -0.011639385 0.000055149 0.037849807 0.057668341 -0.000014404 0.020556737 0.019333123 -0.000028130 -0.001151103 0.002058612 -0.000005545 -0.000517498 0.002858880 -0.000011371 0.000425796 -0.002399279 0.000008140 -0.000009022 0.002526151 -0.000006973 0.001383519 -0.002929448 -0.003259209 0.001375469 -0.002917386 0.003260497 0.089003926 0.025642850 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1048.03637468789 -1048.03640287695 -0.000028189068 -1048.03640294923 -0.000000072279 -1048.03640301901 -0.000000069781 -1048.03640318939 -0.000000170375 -1048.03640321453 -0.000000025145 -1048.03640321572 -0.000000001183 -1048.03640321580 -0.000000000082 -1048.03640321581 -0.000000000013 -1048.03640322 9 1.044132506357e+03 -4.049703438722e+03 1.166306308453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 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= 11325 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 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 -100.708342 -18.820577 -18.820391 -18.794956 -14.230847 -10.032343 -10.003290 -9.987339 -9.971727 -9.966486 -9.964589 -9.962094 -9.957450 -9.186877 -7.013485 -6.998426 -6.998394 -1.130138 -0.993060 -0.975255 -0.844187 -0.797357 -0.771888 -0.733829 -0.698387 -0.656591 -0.603524 -0.578014 -0.540324 -0.513086 -0.488606 -0.482650 -0.471184 -0.457485 -0.446579 -0.445754 -0.428349 -0.405132 -0.399043 -0.388044 -0.373001 -0.356547 -0.352989 -0.290070 -0.285289 -0.279564 -0.275721 -0.270875 -0.269348 -0.257940 -0.243118 -0.165142 -0.119258 -0.090183 -0.045614 -0.039754 0.034141 0.058567 0.063116 0.076962 0.111433 0.117126 0.122201 0.128541 0.138032 0.143339 0.153383 0.166933 0.186666 0.208877 0.223002 0.226715 0.244335 0.252256 0.269934 0.279645 0.286550 0.298762 0.300428 0.309081 0.318112 0.327333 0.348786 0.349579 0.361003 0.370300 0.373975 0.389908 0.411175 0.413585 0.421705 0.451713 0.471174 0.482621 0.515302 0.523781 0.539300 0.561016 0.574369 0.589511 0.607821 0.630073 0.636953 0.653223 0.665937 0.676419 0.695382 0.714674 0.715016 0.762979 0.767245 0.803252 0.822065 0.857335 0.872664 0.879046 0.912122 0.928135 0.943384 1.005321 1.025725 1.037440 1.056484 1.074404 1.138790 1.197386 1.253401 1.314791 1.348218 1.422117 1.524182 1.627688 1.724648 5.882109 5.896019 5.904133 8.697803 22.225800 22.452095 22.520745 22.527953 22.551389 22.615633 22.674466 22.724797 31.320404 41.428505 41.500893 41.534176 217.579769 137.017081 29.116672 29.116772 29.116773 22.046775 15.955833 15.954689 15.955654 15.953912 15.954309 15.953919 15.954008 15.954209 21.398559 20.478839 20.498398 20.498523 2.500648 2.631724 2.819906 1.581466 2.354963 1.895063 1.649339 2.054972 2.114803 1.572282 1.967156 1.385571 2.312780 1.707788 1.614343 1.873466 1.036488 2.039003 1.463731 1.220922 1.901781 1.989772 1.155491 1.999601 1.596636 1.484950 2.058526 1.614498 1.479512 2.389900 2.412307 2.303192 2.590350 2.368399 2.293430 2.178611 1.420545 2.560923 1.930274 2.517433 1.468978 1.880130 1.690567 1.635571 1.459692 1.577216 1.991437 1.761866 1.480136 1.894050 1.500205 2.420060 1.617793 2.082787 1.265108 1.839719 1.233019 2.042281 1.275316 1.752753 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6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74384 1.22402 0.97438 1.01143 1.08947 0.92244 1.78074 1.80286 1.80349 0.22935 0.22742 0.22761 0.64027 0.92355 0.92914 0.53519 0.95802 0.97823 1.13258 0.85908 0.98318 0.86418 1.30879 1.11108 0.93393 0.39454 0.24337 0.33765 1.13277 0.85881 0.99274 0.93085 1.29826 0.95077 1.03422 0.40848 0.22300 0.36682 1.13277 0.85881 0.99306 0.93139 1.24570 1.00441 1.03247 0.37873 0.25068 0.36535 1.15967 0.83047 0.89556 0.64437 1.00453 0.94254 0.96091 0.17784 0.04293 0.31172 1.17440 0.81387 0.75738 0.48098 0.89909 0.92429 0.76725 -0.07467 -0.28158 0.22877 1.17438 0.81399 0.75150 0.58970 0.92723 0.93720 0.74739 0.04418 0.08608 0.24071 1.17440 0.81400 0.75625 0.57346 0.92366 0.95641 0.72386 0.05554 0.13262 0.20578 1.17444 0.81397 0.77285 0.36514 0.77323 0.96177 0.82548 -0.06767 -0.22869 0.22126 1.17438 0.81402 0.75501 0.56671 0.92809 0.94822 0.73979 0.09955 0.12930 0.20885 1.17438 0.81402 0.75537 0.57575 0.94033 0.93797 0.73659 0.09861 0.11022 0.21158 1.17462 0.81383 0.79262 0.32137 0.91394 0.87513 0.67294 0.02828 0.03906 0.16797 1.17435 0.81407 0.72158 0.85884 0.73098 0.92749 0.97287 0.09349 0.18335 0.23996 0.51584 0.23369 0.50667 0.20138 0.50533 0.20222 0.50513 0.20011 0.50387 0.21304 0.50387 0.21305 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O N C C C C C C C C H H H H H H -0.001463 -0.168386 -0.196740 -0.193367 0.029473 0.310217 -0.312352 -0.315964 0.388222 -0.363901 -0.354809 0.200247 -0.716967 0.250466 0.291953 0.292443 0.294766 0.283086 0.283075 0.00000 -3.63221972e-01 9.12822195e-01 -3.01044727e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9232 2.3202 -0.0077 2.4971 -118.6119 -77.5579 -80.5012 -9.2867 0.0068 -0.0204 -26.3882 14.6658 11.7224 -9.2867 0.0068 -0.0204 104.1610 -14.6887 0.4922 37.9952 8.3651 0.1710 38.7824 -4.7434 0.1606 0.0332 -5465.2786 -536.1112 -86.3169 47.0099 -2.2708 58.7575 0.6583 -1.7796 0.8471 -937.6725 -762.3821 -112.3799 0.5139 -0.5833 26.8529 0 -1048.0364032 9.619E-9 2.726E-5 -19.6189811,10.9036301,8.715351,-6.9044558,0.0050344,-0.0151392 C01 [X(C8H6Cl1N1O3)] -0.363222 0.9128222 -0.0030104 @ -0.000003077 0.000002690 -0.000000443 0.000000216 -0.000026153 -0.000014714 0.000047170 0.000040189 0.000012734 0.000045911 -0.000026490 0.000012387 0.000038518 0.000000903 -0.000036556 0.000016125 0.000041140 -0.000011673 0.000001750 0.000005284 -0.000001947 -0.000048445 -0.000004606 -0.000002058 -0.000092238 -0.000025134 0.000009721 0.000003263 -0.000003075 0.000002657 0.000041844 0.000015848 0.000001329 -0.000026960 -0.000068430 0.000041688 -0.000066445 0.000053075 -0.000014437 0.000001151 0.000005857 -0.000000047 0.000014591 0.000002842 -0.000000728 -0.000009501 -0.000004517 0.000000349 -0.000004029 0.000003665 -0.000000476 0.000021564 -0.000009059 0.000001050 0.000018592 -0.000004029 0.000001165 193.54349999999994 AuxInfo=1/0/N:7,8,10,11,13,6,9,12,1,5,2,3,4/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:19ClO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s6;s6;s5;s7s9;s8s9;s2s6;s1s12;s7;s8;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000264291 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H6ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.54349999999994 0 1 AuxInfo=1/0/N:7,8,10,11,13,6,9,12,1,5,2,3,4/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:19ClO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s6;s6;s5;s7s9;s8s9;s2s6;s1s12;s7;s8;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30379.inp" -scrdir="/scratch/" chk=000264291-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264291 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 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 3 0 0 0 2 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 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| 0.000126 0.000042 0.006771 0.001580 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.767024e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 791.2282478344 150 348 150 51 51 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.54349999999994 AuxInfo=1/0/N:7,8,10,11,13,6,9,12,1,5,2,3,4/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:19ClO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s6;s6;s5;s7s9;s8s9;s2s6;s1s12;s7;s8;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.000997 0.000000 8.995887 7.370613 0.000000 9.261320 6.996873 2.281821 0.000000 8.461024 6.502585 1.290089 1.289398 0.000000 4.235464 2.410143 5.025386 5.026483 4.293261 0.000000 4.820979 3.706942 4.178458 4.803535 3.781868 1.421968 0.000000 5.332893 2.818830 4.802243 4.179253 3.781093 1.422090 2.456331 0.000000 6.986016 5.044787 2.382414 2.381367 1.489402 2.803860 2.422862 2.420396 0.000000 6.228291 4.866979 2.771293 3.649532 2.495776 2.456967 1.407839 2.836287 1.410775 0.000000 6.633587 4.223870 3.653781 2.775050 2.499695 2.457342 2.839592 1.405079 1.412592 2.473517 0.000000 2.827322 1.256086 6.517570 6.493343 5.803211 1.511236 2.578127 2.508629 4.313938 3.861678 3.814398 0.000000 1.854348 2.451126 7.154010 7.548080 6.673333 2.589344 2.975610 3.882716 5.219020 4.383311 5.046488 1.533693 0.000000 4.437578 4.073289 4.819278 5.763627 4.650372 2.195815 1.094464 3.456146 3.409915 2.156662 3.933958 2.827515 2.616359 0.000000 5.326786 2.449837 5.784972 4.859761 4.677982 2.165180 3.436695 1.094427 3.425610 3.930308 2.182263 2.663356 4.184716 4.348241 0.000000 6.890674 5.850892 2.420690 3.967058 2.687305 3.459802 2.192809 3.928728 2.167987 1.092934 3.451364 4.766338 5.039308 2.510207 5.022944 0.000000 7.523203 4.896875 3.975503 2.429938 2.695301 3.459694 3.932098 2.190312 2.171057 3.452030 1.092944 4.698260 6.028330 5.026296 2.550567 4.333789 0.000000 2.415635 3.164092 6.993403 7.574532 6.625981 2.873514 2.933163 4.207381 5.231384 4.270795 5.233754 2.180984 1.102938 2.395495 4.639183 4.799985 6.250259 0.000000 2.415619 3.164155 6.993795 7.575126 6.626517 2.873824 2.933365 4.207884 5.231891 4.271130 5.234334 2.181006 1.102942 2.395362 4.639693 4.800230 6.250904 1.798382 0.000000 C8H6ClNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.54349999999994 AuxInfo=1/0/N:7,8,10,11,13,6,9,12,1,5,2,3,4/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:19ClO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s6;s6;s5;s7s9;s8s9;s2s6;s1s12;s7;s8;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 2.5300451 0.2553099 0.2322552 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= 4465 NPrTT= 22868 LenC2= 3963 LenP2D= 13673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.06D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 143 143 143 143 143 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1047.69891801774 -1046.96571056512 0.733207452619 -1045.58037242330 1.385338141815 -1047.81680649237 -2.236434069065 -1048.01351898360 -0.196712491233 -1048.01634358104 -0.002824597437 -1048.02659686402 -0.010253282982 -1048.03442200041 -0.007825136391 -1048.03599954419 -0.001577543780 -1048.03617212379 -0.000172579599 -1048.03622832408 -0.000056200288 -1048.03624182748 -0.000013503404 -1048.03624559305 -0.000003765573 -1048.03639060453 -0.000145011476 -1048.03639067657 -0.000000072045 -1048.03639047731 0.000000199266 -1048.03639061050 -0.000000133193 -1048.03639085436 -0.000000243854 -1048.03639085699 -0.000000002635 -1048.03639085709 -0.000000000101 -1048.03639085715 -0.000000000059 -1048.03639085717 -0.000000000018 -1048.03639086 22 1.044132597006e+03 -4.049703694734e+03 1.166306459036e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943007. IVT= 88132 IEndB= 88132 NGot= 402653184 MDV= 338431578 LenX= 338431578 LenY= 338408637 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= 11325 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860755. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.41D-15 1.67D-09 XBig12= 4.91D+02 1.53D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.41D-15 1.67D-09 XBig12= 5.35D+02 4.79D+00. 57 vectors produced by pass 2 Test12= 8.41D-15 1.67D-09 XBig12= 1.11D+00 1.87D-01. 57 vectors produced by pass 3 Test12= 8.41D-15 1.67D-09 XBig12= 1.50D-03 5.71D-03. 52 vectors produced by pass 4 Test12= 8.41D-15 1.67D-09 XBig12= 6.30D-07 1.13D-04. 15 vectors produced by pass 5 Test12= 8.41D-15 1.67D-09 XBig12= 5.87D-11 1.07D-06. 2 vectors produced by pass 6 Test12= 8.41D-15 1.67D-09 XBig12= 1.30D-14 2.95D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 297 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.477 6.168 114.372 -0.005 0.006 46.041 351.442 26.406 317.562 -0.017 0.029 68.187 (Enter /mnt/data/applications/G09/g09/l716.exe) PT612S 2018-02-27T04:34:07.000+01:00 -100.70834 -18.82057 -18.82039 -18.79496 -14.23084 -10.03234 -10.00329 -9.98734 -9.97173 -9.96649 -9.96459 -9.96209 -9.95745 -9.18687 -7.01348 -6.99842 -6.99839 -1.13014 -0.99306 -0.97525 -0.84419 -0.79735 -0.77189 -0.73383 -0.69839 -0.65659 -0.60353 -0.57801 -0.54032 -0.51308 -0.48861 -0.48265 -0.47118 -0.45748 -0.44658 -0.44575 -0.42835 -0.40513 -0.39904 -0.38804 -0.37300 -0.35655 -0.35299 -0.29007 -0.28529 -0.27957 -0.27572 -0.27087 -0.26935 -0.25794 -0.24312 -0.16514 -0.11926 -0.09018 -0.04561 -0.03976 0.03414 0.05857 0.06311 0.07696 0.11144 0.11713 0.12220 0.12854 0.13803 0.14334 0.15339 0.16694 0.18667 0.20888 0.22301 0.22671 0.24434 0.25226 0.26993 0.27964 0.28656 0.29876 0.30043 0.30909 0.31811 0.32734 0.34878 0.34959 0.36103 0.37030 0.37399 0.38991 0.41118 0.41359 0.42171 0.45171 0.47118 0.48263 0.51531 0.52379 0.53930 0.56102 0.57437 0.58952 0.60781 0.63007 0.63696 0.65323 0.66594 0.67642 0.69538 0.71467 0.71500 0.76298 0.76724 0.80324 0.82207 0.85732 0.87266 0.87904 0.91212 0.92812 0.94339 1.00532 1.02571 1.03744 1.05648 1.07439 1.13879 1.19738 1.25339 1.31478 1.34822 1.42212 1.52417 1.62769 1.72465 5.88211 5.89601 5.90413 8.69780 22.22580 22.45210 22.52075 22.52796 22.55139 22.61563 22.67447 22.72480 31.32041 41.42851 41.50089 41.53418 217.57977 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O N C C C C C C C C H H H H H H -0.001463 -0.168394 -0.196749 -0.193377 0.029486 0.310241 -0.312319 -0.316046 0.388240 -0.363945 -0.354793 0.200246 -0.716933 0.250478 0.291971 0.292456 0.294762 0.283075 0.283063 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O O N C C C C C C C C -0.001463 -0.168394 -0.196749 -0.193377 0.029486 0.310241 -0.061841 -0.024075 0.388240 -0.071489 -0.060031 0.200246 -0.150795 0.00000 3.95239551e-01 -8.99375850e-01 2.54319989e-05 1.91477478e+02 6.16847371e+00 1.14371779e+02 -4.83239279e-03 6.04851663e-03 4.60414894e+01 -5.7480 0.0026 0.0029 0.0032 8.4205 11.8569 32.5674 57.1514 72.6768 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 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 32.5490 57.1226 72.6644 93.9075 102.7170 210.4924 220.8779 235.2410 288.2410 394.7402 404.6786 434.2972 486.4764 515.7212 558.4547 623.2471 654.0496 665.4942 735.8375 737.8785 756.2339 800.3591 843.5252 873.3613 931.8939 990.0912 991.8867 1006.9956 1016.4868 1090.3867 1112.6012 1154.2560 1183.5595 1198.1962 1218.7813 1285.6993 1302.2000 1369.2219 1403.5894 1411.7039 1417.2707 1475.8727 1587.2253 1603.1369 1624.8331 3029.4026 3101.7074 3156.4024 3163.1631 3185.2638 3188.1119 11.1903 6.8035 5.4169 3.6755 10.7880 12.2624 11.1428 6.3015 9.2159 8.1611 2.8541 3.7150 9.2589 6.3355 2.5896 7.1208 8.9364 4.3757 8.0328 3.9278 7.3536 8.2034 1.4008 1.3809 2.0327 5.0639 1.3751 2.7192 1.3599 3.2324 1.3215 1.0904 1.3445 2.5714 5.4469 1.5754 1.3237 7.2848 11.0133 3.3940 1.1412 2.3038 8.2708 6.5003 9.1388 1.0569 1.1063 1.0896 1.0902 1.0951 1.0964 0.0070 0.0131 0.0169 0.0191 0.0671 0.3201 0.3203 0.2055 0.4511 0.7492 0.2754 0.4128 1.2910 0.9928 0.4758 1.6297 2.2523 1.1418 2.5626 1.2600 2.4778 3.0961 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