Gaussian 09 GINC-KIMIK2035 CBGUSER 000254515 EM64L-G09RevD.01 14-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 278.49749999999983 0 1 AuxInfo=1/0/N:17,15,16,13,14,10,11,6,12,9,5,7,8,3,1,2,4/E:(2,3)(4,5)(6,7)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClOC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s1s5;s2s5;s4;s7;s8;s3s10s11;s9;s9;s13;s14;s15s16;s6;s6;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18867.inp" -scrdir="/scratch/" chk=000254515.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 000254515 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 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 7 8 12 6 9 6 7 8 18 19 10 11 13 14 12 20 12 21 15 22 16 23 17 24 17 25 26 1.7205 1.7155 1.7189 1.4616 1.3788 1.5004 1.4031 1.4081 1.1085 1.1047 1.3984 1.3966 1.3988 1.4114 1.3966 1.0924 1.3972 1.0923 1.4013 1.083 1.3899 1.0872 1.3947 1.0901 1.4045 1.0902 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 6 6 6 7 4 4 4 5 5 18 1 1 5 2 2 5 4 4 13 7 7 12 8 8 12 3 3 10 9 9 15 9 9 16 13 13 17 14 14 17 15 15 16 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 7 8 8 5 18 19 18 19 19 5 10 10 5 11 11 13 14 14 12 20 20 12 21 21 10 11 11 15 22 22 16 23 23 17 24 24 17 25 25 16 26 26 117.8425 123.1357 119.6482 117.2135 103.3942 109.0497 107.9408 111.5004 114.4976 110.0865 120.2759 117.5276 122.1937 119.0889 118.5373 122.3729 125.6104 112.2831 122.1058 118.2411 120.8482 120.9098 118.0128 120.937 121.0499 119.0107 119.0244 121.9648 118.0706 122.0992 119.8301 118.3826 119.5039 122.1136 120.8799 119.1851 119.935 120.5851 119.7256 119.6893 119.976 120.2337 119.7903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 9 9 9 6 6 7 7 7 8 8 8 6 6 8 8 6 6 7 7 1 1 5 5 2 2 5 5 4 4 14 14 4 4 13 13 7 7 20 20 8 8 21 21 9 9 22 22 9 9 23 23 13 13 24 24 14 14 25 25 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 9 9 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 18 19 13 14 4 18 19 4 18 19 1 10 1 10 2 11 2 11 12 20 12 20 12 21 12 21 15 22 15 22 16 23 16 23 3 11 3 11 3 10 3 10 17 24 17 24 17 25 17 25 16 26 16 26 15 26 15 26 174.2711 55.5329 -64.0516 2.2937 -177.997 119.623 -123.35 2.4628 -59.7748 57.2522 -176.935 1.0348 -179.5861 -179.5537 -0.1746 -1.0557 179.317 179.5113 -0.116 179.8023 -0.5336 0.4069 -179.9289 -179.4706 0.72 0.1587 -179.6507 179.6752 -0.1895 -0.0073 -179.872 -179.6717 0.337 0.0493 -179.942 179.7545 -0.3613 0.0906 179.9747 179.9713 0.0872 -0.2195 179.8964 -0.0179 -179.9861 179.8499 -0.1182 -0.0665 179.971 179.9245 -0.038 0.0005 -179.9832 179.9685 -0.0153 0.043 -179.9732 -179.9945 -0.0107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 8778 NPrTT= 43159 LenC2= 7429 LenP2D= 23412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.60D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00737 0.01489 0.01742 0.02012 0.02027 0.02032 0.02072 0.02085 0.02089 0.02098 0.02103 0.02104 0.02116 0.02125 0.02127 0.02129 0.02129 0.02138 0.02157 0.02532 0.06882 0.07451 0.11081 0.13835 0.15868 0.15987 0.16000 0.16001 0.16011 0.16016 0.16039 0.19229 0.22002 0.22051 0.22538 0.23465 0.23983 0.24496 0.24858 0.24987 0.25015 0.25781 0.26878 0.27362 0.28668 0.32389 0.32799 0.33172 0.33566 0.33787 0.34540 0.34673 0.34800 0.34840 0.35184 0.35255 0.35731 0.37157 0.41167 0.41710 0.42276 0.42493 0.44913 0.45734 0.45874 0.46016 0.46097 0.46564 0.48014 0.49302 0.50744 RFO step: Lambda=-2.13417926D-07. 1 2 0.00092556 0.00000068 0.00000052 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3.43900 3.44041 3.42870 2.79635 2.66413 2.84969 2.68172 2.68113 2.09042 2.09076 2.66047 2.66052 2.67743 2.67817 2.65878 2.06337 2.65867 2.06323 2.67427 2.06759 2.66126 2.06801 2.66712 2.07100 2.67846 2.07058 2.06908 2.03804 2.13311 2.13545 2.01451 1.86614 1.91207 1.91172 1.93053 1.92953 1.91326 2.08785 2.03850 2.15683 2.08851 2.03767 2.15699 2.17373 2.00699 2.10247 2.05321 2.11233 2.11763 2.05320 2.11237 2.11761 2.07592 2.07565 2.13161 2.07953 2.11976 2.08389 2.08802 2.07178 2.12339 2.10961 2.07916 2.09441 2.10406 2.08320 2.09592 2.08268 2.10028 2.10023 -3.13293 1.05755 -1.04163 -0.00244 3.13927 1.54707 -2.65531 -0.53275 -1.57689 0.50392 2.62648 0.00886 -3.12900 3.13395 -0.00391 -0.00840 3.12934 -3.13347 0.00427 -3.13589 0.00271 0.00207 3.14067 3.13507 -0.00347 -0.00278 -3.14132 3.14135 -0.00042 -0.00036 3.14105 -3.14147 -0.00014 0.00023 3.14156 3.14098 -0.00032 0.00239 -3.13892 -3.14064 0.00066 -0.00211 3.13919 0.00023 -3.14157 -3.14119 0.00020 0.00003 3.14147 -3.14129 0.00015 0.00003 -3.14159 -3.14136 0.00021 -0.00016 3.14146 3.14159 0.00001 0.00011 -0.00001 0.00003 -0.00020 -0.00009 0.00004 -0.00005 0.00006 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00007 0.00000 0.00004 -0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00004 0.00006 0.00006 -0.00005 0.00000 -0.00003 0.00001 0.00002 -0.00005 0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00052 0.00026 0.00032 -0.00038 -0.00005 0.00006 -0.00015 -0.00006 0.00003 0.00003 -0.00005 -0.00001 -0.00003 -0.00007 -0.00003 -0.00002 -0.00007 -0.00004 -0.00005 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00002 -0.00002 0.00001 0.00006 0.00012 -0.00018 0.00000 0.00009 0.00011 -0.00011 -0.00004 -0.00005 -0.00016 -0.00011 0.00026 -0.00008 -0.00006 0.00014 -0.00004 0.00002 0.00003 -0.00025 0.00010 0.00016 -0.00017 0.00001 0.00016 -0.00012 -0.00008 0.00020 -0.00002 0.00005 -0.00003 -0.00001 0.00004 -0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00004 0.00005 -0.00001 -0.00001 0.00002 0.00092 0.00099 0.00093 -0.00079 -0.00061 0.00003 0.00008 -0.00008 -0.00025 -0.00020 -0.00036 -0.00011 -0.00002 0.00016 0.00025 -0.00018 -0.00008 -0.00045 -0.00034 0.00006 0.00008 -0.00002 0.00000 0.00031 0.00030 0.00021 0.00020 0.00010 0.00009 -0.00008 -0.00009 -0.00013 -0.00013 0.00004 0.00004 -0.00011 -0.00013 -0.00013 -0.00015 0.00002 0.00004 0.00004 0.00005 0.00009 0.00004 0.00011 0.00005 0.00000 0.00001 0.00000 0.00001 -0.00006 -0.00006 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00009 -0.00016 -0.00007 -0.00040 -0.00016 0.00013 0.00001 0.00012 0.00005 0.00004 0.00001 0.00004 -0.00002 0.00002 0.00002 -0.00003 -0.00001 -0.00002 0.00004 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00032 -0.00006 0.00009 -0.00002 0.00014 0.00025 0.00018 -0.00018 -0.00016 -0.00021 0.00006 -0.00016 0.00010 0.00030 -0.00018 -0.00011 -0.00010 0.00003 0.00007 -0.00007 0.00001 0.00006 0.00011 -0.00008 -0.00003 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00004 -0.00005 0.00001 0.00005 -0.00002 0.00004 -0.00002 0.00001 0.00002 -0.00002 0.00003 -0.00002 -0.00001 -0.00023 -0.00023 -0.00024 -0.00036 -0.00035 -0.00001 0.00028 -0.00021 -0.00031 -0.00002 -0.00052 0.00070 -0.00028 0.00098 0.00001 -0.00071 0.00022 -0.00100 -0.00007 -0.00085 -0.00054 0.00011 0.00041 0.00092 0.00062 0.00001 -0.00028 0.00002 -0.00011 0.00000 -0.00013 0.00001 -0.00001 0.00003 0.00000 0.00017 -0.00017 -0.00013 -0.00047 -0.00023 0.00011 0.00006 0.00040 -0.00007 -0.00002 0.00006 0.00011 0.00001 0.00000 0.00004 0.00003 0.00011 0.00002 0.00006 -0.00003 -0.00009 0.00000 -0.00007 0.00002 0.00061 0.00010 0.00025 -0.00078 -0.00022 0.00019 -0.00015 0.00006 0.00008 0.00006 -0.00003 0.00003 -0.00004 -0.00005 -0.00001 -0.00005 -0.00008 -0.00005 -0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 0.00032 0.00000 0.00021 -0.00020 0.00015 0.00034 0.00028 -0.00029 -0.00021 -0.00026 -0.00010 -0.00026 0.00036 0.00022 -0.00025 0.00003 -0.00014 0.00005 0.00009 -0.00032 0.00010 0.00022 -0.00006 -0.00007 0.00013 -0.00011 -0.00008 0.00019 -0.00005 0.00004 0.00001 -0.00006 0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00003 0.00001 0.00069 0.00076 0.00069 -0.00115 -0.00096 0.00002 0.00036 -0.00029 -0.00057 -0.00022 -0.00088 0.00059 -0.00030 0.00114 0.00025 -0.00089 0.00014 -0.00144 -0.00041 -0.00078 -0.00046 0.00008 0.00041 0.00123 0.00092 0.00023 -0.00008 0.00012 -0.00002 -0.00008 -0.00023 -0.00012 -0.00015 0.00007 0.00004 0.00006 -0.00029 -0.00026 -0.00062 -0.00021 0.00015 0.00010 0.00045 0.00002 0.00002 0.00016 0.00016 0.00001 0.00001 0.00004 0.00004 0.00005 -0.00004 0.00006 -0.00004 -0.00007 0.00002 -0.00007 0.00002 3.43961 3.44051 3.42895 2.79557 2.66392 2.84988 2.68157 2.68120 2.09050 2.09082 2.66044 2.66055 2.67739 2.67812 2.65878 2.06332 2.65858 2.06318 2.67425 2.06758 2.66127 2.06798 2.66711 2.07098 2.67843 2.07056 2.06906 2.03837 2.13311 2.13565 2.01431 1.86628 1.91242 1.91200 1.93024 1.92932 1.91300 2.08775 2.03823 2.15720 2.08873 2.03743 2.15703 2.17359 2.00704 2.10256 2.05289 2.11244 2.11785 2.05314 2.11230 2.11774 2.07581 2.07557 2.13180 2.07948 2.11980 2.08390 2.08796 2.07182 2.12340 2.10961 2.07917 2.09441 2.10406 2.08318 2.09594 2.08270 2.10025 2.10023 -3.13224 1.05831 -1.04094 -0.00359 3.13831 1.54709 -2.65495 -0.53304 -1.57745 0.50370 2.62560 0.00945 -3.12930 3.13510 -0.00365 -0.00929 3.12948 -3.13491 0.00386 -3.13667 0.00226 0.00215 3.14108 3.13629 -0.00255 -0.00255 -3.14140 3.14147 -0.00044 -0.00045 3.14083 -3.14159 -0.00029 0.00030 -3.14159 3.14104 -0.00062 0.00212 -3.13954 -3.14085 0.00081 -0.00202 3.13964 0.00025 -3.14155 -3.14103 0.00036 0.00004 3.14148 -3.14124 0.00019 0.00008 3.14156 -3.14130 0.00018 -0.00023 3.14147 3.14151 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000029 0.005063 0.000925 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.486381e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 7 8 12 6 9 6 7 8 18 19 10 11 13 14 12 20 12 21 15 22 16 23 17 24 17 25 26 1.8198 1.8206 1.8144 1.4798 1.4098 1.508 1.4191 1.4188 1.1062 1.1064 1.4079 1.4079 1.4168 1.4172 1.407 1.0919 1.4069 1.0918 1.4152 1.0941 1.4083 1.0943 1.4114 1.0959 1.4174 1.0957 1.0949 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 6 6 6 7 4 4 4 5 5 18 1 1 5 2 2 5 4 4 13 7 7 12 8 8 12 3 3 10 9 9 15 9 9 16 13 13 17 14 14 17 15 15 16 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 7 8 8 5 18 19 18 19 19 5 10 10 5 11 11 13 14 14 12 20 20 12 21 21 10 11 11 15 22 22 16 23 23 17 24 24 17 25 25 16 26 26 116.7713 122.218 122.352 115.4229 106.9218 109.5537 109.5333 110.6114 110.5538 109.6218 119.6249 116.7973 123.5775 119.6629 116.7501 123.5867 124.5458 114.9918 120.4624 117.6405 121.0278 121.3315 117.6395 121.03 121.3303 118.9415 118.926 122.1325 119.1484 121.4535 119.3981 119.6346 118.7042 121.6612 120.8718 119.1273 120.0009 120.5538 119.3588 120.0874 119.329 120.337 120.334 -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 = 0.0001|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 9 9 9 6 6 7 7 7 8 8 8 6 6 8 8 6 6 7 7 1 1 5 5 2 2 5 5 4 4 14 14 4 4 13 13 7 7 20 20 8 8 21 21 9 9 22 22 9 9 23 23 13 13 24 24 14 14 25 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 9 9 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 18 19 13 14 4 18 19 4 18 19 1 10 1 10 2 11 2 11 12 20 12 20 12 21 12 21 15 22 15 22 16 23 16 23 3 11 3 11 3 10 3 10 17 24 17 24 17 25 17 25 16 26 16 26 15 26 15 -179.5038 60.5929 -59.6808 -0.1398 179.8667 88.6404 -152.1381 -30.5244 -90.3489 28.8727 150.4863 0.5077 -179.2784 179.5623 -0.2238 -0.4813 179.2981 -179.5345 0.2449 -179.6732 0.1554 0.1185 179.9472 179.6262 -0.1989 -0.1592 -179.9842 179.9862 -0.024 -0.0207 179.9692 -179.9929 -0.0082 0.0133 -180.002 179.9648 -0.0185 0.1367 -179.8466 -179.9455 0.0378 -0.121 179.8623 0.0132 -179.9985 -179.9768 0.0114 0.0017 179.9931 -179.9825 0.0088 0.0015 180.0003 -179.9866 0.0122 -0.0091 179.9921 179.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.49749999999983 AuxInfo=1/0/N:17,15,16,13,14,10,11,6,12,9,5,7,8,3,1,2,4/E:(2,3)(4,5)(6,7)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClOC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s1s5;s2s5;s4;s7;s8;s3s10s11;s9;s9;s13;s14;s15s16;s6;s6;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.406941 0.000000 5.351395 5.362409 0.000000 4.078659 2.860644 6.497792 0.000000 2.713434 2.697162 4.526019 2.324495 0.000000 3.099201 2.990833 6.025777 1.461594 1.500351 0.000000 1.720494 3.982646 3.980487 3.441509 1.403057 2.553623 0.000000 3.998867 1.715514 3.977592 2.862892 1.408138 2.514776 2.399673 0.000000 5.090510 3.735336 7.868990 1.378773 3.629783 2.433032 4.722788 4.139691 0.000000 2.672013 4.508355 2.689502 4.580312 2.452522 3.842251 1.398422 2.792917 5.927926 0.000000 4.518389 2.680026 2.690250 4.153692 2.457474 3.816565 2.798364 1.396574 5.464310 2.443096 0.000000 3.967799 3.970061 1.718904 4.838612 2.807118 4.306934 2.398792 2.394924 6.211366 1.396562 1.397238 0.000000 5.424299 4.598045 8.796155 2.470534 4.331879 2.880461 5.353290 5.015469 1.398781 6.672198 6.398205 7.091355 0.000000 6.165701 4.260167 8.453543 2.317048 4.616691 3.673086 5.694028 4.873241 1.411365 6.762545 6.071755 6.898448 2.459073 0.000000 6.729158 5.709661 10.140790 3.707129 5.714795 4.278847 6.736517 6.321461 2.401056 8.052063 7.700189 8.447230 1.401335 2.808609 0.000000 7.323936 5.438868 9.839976 3.602257 5.922759 4.834045 6.998191 6.202968 2.405954 8.117071 7.426578 8.279243 2.815734 1.389869 2.423941 0.000000 7.573455 6.071122 10.611952 4.147949 6.389066 5.082684 7.452192 6.830061 2.775618 8.690814 8.151334 8.973214 2.432117 2.427145 1.394716 1.404543 0.000000 3.883419 2.861148 6.507591 2.102978 2.167671 1.108460 3.305171 2.823534 2.688126 4.504531 4.159097 4.818815 2.783317 3.987067 4.121900 4.997062 5.057077 0.000000 2.597999 4.094622 6.582311 2.085949 2.201312 1.104651 2.731020 3.466084 2.729751 4.126338 4.654626 4.887857 2.857902 4.023758 4.204915 5.052864 5.131859 1.813833 0.000000 2.815820 5.600779 2.848150 5.498106 3.440875 4.723832 2.171564 3.885352 6.814280 1.092435 3.432465 2.170534 7.506509 7.653863 8.878235 8.992280 9.543745 5.418553 4.820859 0.000000 5.610620 2.835625 2.851595 4.857741 3.446138 4.685312 3.890637 2.170703 6.085725 3.433167 1.092281 2.172488 7.068614 6.543526 8.303779 7.859857 8.655632 4.902953 5.608588 4.335066 0.000000 4.943465 4.716240 8.623396 2.784561 4.102615 2.607293 5.020110 4.939372 2.177066 6.379506 6.314736 6.905598 1.083046 3.447784 2.155606 3.898708 3.408615 2.325593 2.401913 7.164544 7.060331 0.000000 6.249454 4.070370 7.941416 2.491508 4.566363 3.952019 5.592002 4.626904 2.164567 6.491920 5.662617 6.496574 3.432031 1.087208 3.895445 2.172632 3.425289 4.411257 4.426946 7.382704 6.048768 4.333424 0.000000 7.239600 6.518771 10.924273 4.611649 6.431208 4.946355 7.397211 7.109906 3.390000 8.750310 8.503152 9.213936 2.154481 3.898677 1.090078 3.412220 2.156586 4.658716 4.748602 9.539639 9.132462 2.471662 4.985516 0.000000 8.207395 6.098475 10.430717 4.466382 6.763240 5.789383 7.823234 6.927917 3.399434 8.862974 8.065347 8.945464 3.905873 2.150079 3.409064 1.090178 2.162874 5.995116 6.046338 9.734280 8.411501 4.988806 2.508522 4.308734 0.000000 8.594851 7.072512 11.689753 5.233840 7.472750 6.150729 8.529044 7.899326 3.862245 9.774463 9.217391 10.056385 3.415765 3.407136 2.156903 2.161026 1.086628 6.079618 6.158988 10.618896 9.692349 4.303328 4.321841 2.485839 2.484373 0.000000 0.6805310 0.1714627 0.1461732 -9.98529 -9.98514 -9.97187 -9.96137 -9.94935 -9.93815 -9.93772 -9.90512 -9.90371 -9.90257 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25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74382 1.22404 0.97460 1.00924 1.09044 0.92675 1.80234 1.78730 1.79929 0.22684 0.22802 0.22749 0.92376 0.73320 0.88061 0.91682 0.61314 0.88427 0.74382 1.22403 0.97464 1.00922 1.09305 0.92263 1.79593 1.79087 1.80203 0.22721 0.22772 0.22725 0.84400 0.77922 0.91551 0.77047 0.66957 0.94063 0.74382 1.22404 0.97442 1.00984 1.08968 0.92434 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AuxInfo=1/0/N:17,15,16,13,14,10,11,6,12,9,5,7,8,3,1,2,4/E:(2,3)(4,5)(6,7)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClOC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s1s5;s2s5;s4;s7;s8;s3s10s11;s9;s9;s13;s14;s15s16;s6;s6;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.611305 0.000000 5.524695 5.524272 0.000000 3.618960 3.655749 6.738109 0.000000 2.806933 2.807878 4.660557 2.400575 0.000000 3.137658 3.141915 6.168475 1.479764 1.507993 0.000000 1.819838 4.096300 4.082858 3.260298 1.419105 2.563152 0.000000 4.095181 1.820587 4.082685 3.277228 1.418794 2.564533 2.399071 0.000000 4.558803 4.607858 8.147281 1.409798 3.717360 2.461012 4.554930 4.575474 0.000000 2.757542 4.628804 2.782491 4.498278 2.491159 3.873812 1.407862 2.808925 5.852672 0.000000 4.628130 2.757545 2.782223 4.511056 2.491013 3.874785 2.808965 1.407887 5.869251 2.462646 0.000000 4.067158 4.067347 1.814392 4.980472 2.846165 4.354091 2.408220 2.408176 6.383659 1.406968 1.406907 0.000000 5.088409 5.126072 8.998578 2.502064 4.366746 2.883891 5.247440 5.262505 1.416835 6.622915 6.635248 7.190922 0.000000 5.436382 5.501392 8.870625 2.384184 4.777481 3.734391 5.498081 5.525291 1.417228 6.688386 6.711587 7.195383 2.460069 0.000000 6.307791 6.354326 10.389220 3.766792 5.774466 4.298265 6.620419 6.638892 2.441992 7.999252 8.015039 8.586734 1.415162 2.824656 0.000000 6.586134 6.654886 10.274102 3.687692 6.084692 4.902323 6.815062 6.843199 2.442445 8.048398 8.073077 8.585448 2.831872 1.408276 2.441457 0.000000 6.973452 7.034276 10.973190 4.235990 6.513196 5.138669 7.307401 7.331848 2.829592 8.636182 8.657574 9.213211 2.458540 2.453894 1.411380 1.417381 0.000000 4.157551 2.663403 6.643746 2.123466 2.161527 1.106202 3.428576 2.718978 2.749132 4.622062 4.109188 4.859128 2.834938 4.067703 4.186634 5.093848 5.151886 0.000000 2.672091 4.152065 6.641714 2.123343 2.160937 1.106383 2.722193 3.423935 2.742298 4.110500 4.617721 4.857255 2.823811 4.061807 4.174611 5.085511 5.141026 1.808245 0.000000 2.874851 5.720656 2.927015 5.304577 3.475454 4.744401 2.181523 3.900799 6.605111 1.091890 3.453490 2.183909 7.371513 7.378424 8.712187 8.713237 9.318873 5.569960 4.808945 0.000000 5.719910 2.874245 2.926542 5.323756 3.475198 4.745742 3.900763 2.181505 6.631106 3.453419 1.091814 2.183776 7.391083 7.415671 8.737806 8.753602 9.353953 4.805995 5.564255 4.358810 0.000000 4.856999 4.875325 8.724323 2.796501 4.072785 2.577330 4.971533 4.978529 2.195980 6.350104 6.355732 6.912017 1.094123 3.459425 2.172532 3.925863 3.442245 2.343967 2.332508 7.110816 7.119638 0.000000 5.442212 5.511169 8.437887 2.558285 4.771906 4.033946 5.380824 5.410477 2.167007 6.419830 6.445642 6.868636 3.440766 1.094345 3.918742 2.190594 3.455241 4.499219 4.496130 7.074259 7.115766 4.352110 0.000000 6.928270 6.967073 11.112343 4.664376 6.454910 4.948233 7.303488 7.318698 3.432154 8.699440 8.712595 9.298782 2.171071 3.920569 1.095924 3.437301 2.177120 4.707454 4.694661 9.404618 9.426101 2.485686 5.014599 0.000000 7.375383 7.450484 10.920792 4.550840 6.944280 5.863831 7.616077 7.646975 3.432906 8.780343 8.808112 9.297295 3.927563 2.167224 3.436721 1.095704 2.183270 6.095448 6.087799 9.406906 9.452816 5.021567 2.520001 4.346682 0.000000 7.981244 8.044204 12.067143 5.330556 7.601733 6.211014 8.386228 8.411489 3.924502 9.720386 9.742913 10.308110 3.450089 3.445551 2.179879 2.185257 1.094910 6.179360 6.167946 10.385541 10.422852 4.343307 4.363364 2.512383 2.519655 0.000000 0.6413394 0.1608837 0.1396589 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= 197 197 197 198 198 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 8778 NPrTT= 43159 LenC2= 7360 LenP2D= 23080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.66D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 197 197 197 197 197 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1954.84348861215 -1954.91756886908 -0.074080256927 -1955.10896927205 -0.191400402975 -1955.11372005351 -0.004750781454 -1955.12920524429 -0.015485190781 -1955.13069930683 -0.001494062542 -1955.13074071976 -0.000041412932 -1955.13076007123 -0.000019351463 -1955.13075627599 0.000003795236 -1955.13075622680 0.000000049187 -1955.13075647829 -0.000000251489 -1955.13075682424 -0.000000345954 -1955.13075684138 -0.000000017140 -1955.13075684188 -0.000000000494 -1955.13075684193 -0.000000000054 -1955.13075684197 -0.000000000035 -1955.13075684 16 1.949439234799e+03 -7.519618875772e+03 2.164202208459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.16074903e-03 1.71557104e-02 -4.77574085e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.011883040 0.042225744 -0.018728497 0.024558493 -0.041603374 0.002330515 -0.043150249 -0.004659874 0.015869311 -0.007977795 0.005534737 0.002993102 0.002453835 0.002956420 -0.007877406 0.004680694 0.000237295 0.002631880 -0.009945906 -0.027630930 0.011746808 -0.018986072 0.023478759 -0.002276376 -0.002089706 -0.002387137 0.012630327 -0.004312056 0.005077586 0.000392293 -0.001250847 -0.005197406 0.002982435 0.025152018 0.003029814 -0.009474820 -0.000893705 0.000422958 -0.003116305 0.000787081 0.000244231 -0.001602427 0.005381344 0.001447243 -0.009469727 0.007373925 -0.002464459 0.009283744 0.010410613 -0.001096573 0.001240599 -0.000957750 0.000207656 -0.002230675 -0.005707680 -0.000259007 -0.003495960 -0.000038480 0.000090808 -0.000062261 -0.000008409 -0.000327978 -0.000109334 -0.003894992 0.001672287 -0.006056149 -0.003334977 -0.000264982 0.002615219 0.002225211 0.000503271 -0.003324864 0.001838567 -0.000852963 0.003390864 0.005803803 -0.000384126 -0.000282296 0.043150249 0.011569782 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1955.14737052080 -1955.15034568460 -0.002975163800 -1955.15035374813 -0.000008063528 -1955.15035399210 -0.000000243971 -1955.15035605350 -0.000002061400 -1955.15033891788 0.000017135621 -1955.15033927078 -0.000000352907 -1955.15033919585 0.000000074938 -1955.15033929369 -0.000000097844 -1955.15033929542 -0.000000001732 -1955.15033929567 -0.000000000251 -1955.15033929569 -0.000000000019 -1955.15033929568 0.000000000013 -1955.15033930 13 1.948385177257e+03 -7.441435639347e+03 2.125664711020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.727201 -100.727089 -100.727023 -18.796734 -10.001749 -10.001665 -10.000682 -9.974269 -9.966407 -9.963409 -9.951534 -9.951520 -9.910222 -9.909043 -9.908620 -9.903973 -9.902256 -9.206164 -9.206057 -9.205973 -7.032123 -7.032017 -7.031983 -7.018161 -7.018060 -7.017931 -7.017643 -7.017524 -7.017457 -0.971335 -0.858392 -0.815652 -0.814481 -0.775188 -0.761324 -0.728047 -0.698599 -0.680228 -0.673395 -0.635310 -0.577683 -0.567333 -0.549440 -0.536794 -0.489371 -0.485318 -0.484924 -0.439375 -0.437040 -0.424162 -0.419507 -0.412905 -0.406282 -0.394004 -0.389457 -0.377228 -0.364490 -0.363432 -0.339190 -0.335170 -0.333770 -0.325112 -0.315772 -0.296874 -0.294697 -0.286149 -0.285397 -0.282262 -0.277614 -0.246340 -0.246174 -0.228342 -0.196171 -0.083576 -0.077982 -0.070963 -0.039635 -0.027329 -0.014309 -0.012659 0.033859 0.075501 0.093185 0.102076 0.105150 0.114490 0.123277 0.131447 0.140667 0.144803 0.148093 0.155897 0.158972 0.175054 0.184072 0.201058 0.214038 0.239106 0.241915 0.247335 0.248927 0.263997 0.266167 0.274692 0.287588 0.296820 0.296931 0.311150 0.318064 0.321447 0.329273 0.330118 0.336556 0.350849 0.362359 0.363755 0.368342 0.374815 0.375543 0.383866 0.394796 0.398045 0.400994 0.402362 0.403970 0.423072 0.431558 0.435174 0.438596 0.458845 0.472236 0.480566 0.488946 0.492485 0.518926 0.526073 0.545539 0.585692 0.586006 0.600027 0.612602 0.617372 0.624513 0.632082 0.642097 0.658882 0.676419 0.682026 0.700718 0.708146 0.720077 0.729420 0.754969 0.760554 0.809664 0.819669 0.860677 0.873111 0.879466 0.899287 0.903341 0.920473 0.929808 0.936143 0.976910 0.983220 1.012464 1.032920 1.035238 1.073822 1.096689 1.106911 1.127607 1.165076 1.176808 1.209518 1.245557 1.268473 1.305517 1.349481 1.374637 1.488410 1.801255 5.848259 5.861309 5.865580 5.880500 5.882680 5.887848 5.896491 5.915994 5.919471 8.748046 8.851827 8.853738 22.249722 22.287201 22.477152 22.527903 22.531950 22.551882 22.585695 22.628175 22.633230 22.645533 22.671027 22.751023 22.768873 41.560036 217.639147 217.763421 217.767539 137.016822 137.016820 137.016871 29.116095 15.955458 15.955622 15.956452 15.957466 15.957260 15.953738 15.952922 15.954296 15.956044 15.954910 15.956437 15.954789 15.956248 21.398225 21.398219 21.398161 20.478962 20.478944 20.478835 20.497629 20.497614 20.497747 20.497838 20.497854 20.497913 2.511108 1.806374 2.499741 2.540888 1.579238 2.720583 1.930312 2.110070 1.641037 1.817694 1.828120 1.844035 1.776748 1.532087 1.602005 1.250375 1.479582 1.300570 1.372346 2.051208 1.571853 1.495900 1.492415 1.467844 1.247321 1.487951 1.248047 1.805382 1.787646 1.340562 1.737203 1.546232 1.582011 1.580341 2.236782 2.391724 2.309689 2.132960 2.245000 1.682545 1.789717 1.811407 1.133187 1.668560 1.732318 1.592670 2.794303 1.372126 1.580855 2.792509 2.761174 1.982436 1.621831 1.458805 1.749004 1.695138 1.461510 1.565735 1.214308 1.157789 1.241097 1.573735 1.446319 1.305002 2.087242 1.176851 1.439129 1.102451 1.346050 1.298446 1.302554 1.167220 1.235565 1.437761 1.516889 1.680214 1.371894 2.091658 1.385853 1.567436 1.402480 2.283169 1.723681 1.353899 1.765022 1.896822 1.748046 1.810064 2.167377 2.045121 1.818841 1.889008 2.006762 1.621756 1.499784 1.637465 1.802185 2.074331 1.631427 2.448783 1.634237 2.077411 2.122658 2.402663 2.156754 2.276365 1.911378 3.609015 2.149274 2.163134 2.395717 2.654378 3.201317 3.005670 2.978427 2.265158 2.337607 2.996935 3.207998 2.790552 3.068029 3.022765 2.918608 2.715820 2.749333 2.949650 2.466855 2.768357 2.736340 2.938402 2.944250 2.828661 3.052365 3.041054 2.926595 2.970126 3.140079 3.019875 3.059836 3.035154 3.155416 2.663956 3.333873 2.918075 3.453594 2.551167 3.251345 3.140544 2.800006 2.750905 2.976671 3.276450 2.936618 5.401846 16.518264 16.515498 16.515728 16.524484 16.577726 16.578044 16.568427 16.516426 16.507640 34.825357 34.900070 34.905043 57.405705 57.408620 57.405700 57.405777 57.407484 57.406086 57.401694 57.392538 57.396373 57.391891 57.395312 57.385025 57.381394 105.841242 561.869445 562.006096 562.010475 1.948385177257D+03 PT1928.900S 2018-02-14T05:52:05.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl Cl O C C C C C C C C C C C C C H H H H H H H H H 0.008036 0.042180 0.014478 -0.261167 0.720083 -0.443595 -0.383806 -0.288113 0.399475 -0.240712 -0.246191 -0.126097 -0.365825 -0.393767 -0.223957 -0.197047 -0.261470 0.235847 0.247831 0.281126 0.281004 0.254332 0.258821 0.226618 0.230306 0.231611 0.00000 -10.00167 -10.00068 -9.97427 -9.96641 -9.96341 -9.95153 -9.95152 -9.91022 -9.90904 -9.90862 -9.90397 -9.90226 -9.20616 -9.20606 -9.20597 -7.03212 -7.03202 -7.03198 -7.01816 -7.01806 -7.01793 -7.01764 -7.01752 -7.01746 -0.97133 -0.85839 -0.81565 -0.81448 -0.77519 -0.76132 -0.72805 -0.69860 -0.68023 -0.67339 -0.63531 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0.90334 0.92047 0.92981 0.93614 0.97691 0.98322 1.01246 1.03292 1.03524 1.07382 1.09669 1.10691 1.12761 1.16508 1.17681 1.20952 1.24556 1.26847 1.30552 1.34948 1.37464 1.48841 1.80125 5.84826 5.86131 5.86558 5.88050 5.88268 5.88785 5.89649 5.91599 5.91947 8.74805 8.85183 8.85374 22.24972 22.28720 22.47715 22.52790 22.53195 22.55188 22.58569 22.62817 22.63323 22.64553 22.67103 22.75102 22.76887 41.56004 217.63915 217.76342 217.76754 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22400 0.97495 1.00963 1.09301 0.93076 1.79918 1.78604 1.80206 0.22735 0.22853 0.22764 0.88015 0.71154 0.91141 0.87588 0.64071 0.95912 0.74384 1.22400 0.97495 1.00963 1.09292 0.93099 1.79954 1.78560 1.80213 0.22733 0.22858 0.22764 0.88481 0.70579 0.91230 0.88305 0.63350 0.96049 0.74384 1.22401 0.97476 1.01013 1.09197 0.92715 1.78315 1.80359 1.80059 0.22878 0.22702 0.22784 0.67461 0.93635 0.89190 0.58146 0.96255 0.93349 1.13238 0.85929 0.94856 0.91030 0.98892 1.31707 1.11124 0.21478 0.46317 0.31713 1.17432 0.81387 0.75184 0.35446 0.90615 0.88104 0.81725 -0.13205 -0.37723 0.15242 1.17434 0.81409 0.73677 0.69752 0.82102 0.99748 0.79351 0.05194 0.22415 0.09570 1.17450 0.81381 0.74453 0.73569 0.89885 0.80179 0.82964 0.06794 -0.02902 0.24101 1.17450 0.81381 0.74450 0.73616 0.90227 0.79761 0.83016 0.06883 -0.02858 0.24158 1.17448 0.81406 0.77913 0.29532 0.75571 0.80957 0.96175 -0.04814 0.19403 -0.10642 1.17433 0.81404 0.75124 0.51032 0.88986 0.94050 0.80147 0.03825 0.11690 0.19608 1.17433 0.81404 0.75124 0.51033 0.89116 0.93900 0.80173 0.04234 0.11180 0.19681 1.17450 0.81399 0.75103 0.65429 0.76840 0.95214 0.81518 -0.02251 -0.04556 0.22207 1.17432 0.81419 0.74770 0.51965 0.92154 0.80348 0.91324 0.01942 0.28687 0.14003 1.17435 0.81414 0.75076 0.54546 0.92033 0.78363 0.92244 0.05618 0.24687 0.15571 1.17442 0.81412 0.75469 0.53590 0.91175 0.75144 0.93681 0.02060 0.24384 0.08440 1.17443 0.81417 0.75763 0.51346 0.91631 0.74954 0.93378 0.00651 0.24790 0.08407 1.17439 0.81420 0.75283 0.52650 0.93558 0.77297 0.90294 0.15052 0.25296 -0.02869 0.51002 0.25917 0.50996 0.25979 0.50596 0.20627 0.50599 0.20611 0.51750 0.23449 0.51158 0.23727 0.51610 0.26014 0.51584 0.25604 0.51565 0.25587 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl Cl O C C C C C C C C C C C C C H H H H H H H H H -0.025802 -0.027092 -0.023194 -0.262838 0.657930 -0.406531 -0.278746 -0.280843 0.370497 -0.233003 -0.232789 -0.083528 -0.340441 -0.369873 -0.227977 -0.197811 -0.254208 0.230807 0.230257 0.287765 0.287899 0.248010 0.251146 0.223761 0.228129 0.228477 0.00000 -3.85365579e-02 -3.42697647e-03 -5.18345641e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0980 -0.0087 -1.3175 1.3212 -112.8843 -122.0771 -114.0699 0.0138 -0.6689 0.1769 3.4595 -5.7333 2.2738 0.0138 -0.6689 0.1769 226.6476 -0.9660 5.6592 24.4590 -0.6611 4.7718 79.1911 -0.4969 4.3462 0.7904 -7533.8022 -1506.6592 -517.9326 10.6744 160.0452 4.5495 -1.2511 150.8727 0.0203 -1565.8521 -1332.9066 -359.8649 1.5836 29.2084 2.4631 0 -1955.1503393 5.167E-9 5.976E-5 2.5720336,-4.262571,1.6905374,0.0102501,-0.4973223,0.1315247 C01 [X(C13H9Cl3O1)] -0.0385366 -0.003427 -0.5183456 @ 0.000040799 0.000104248 -0.000033584 -0.000037827 -0.000009936 -0.000010094 -0.000026520 0.000003561 0.000012643 -0.000010811 0.000000615 -0.000231932 -0.000005046 0.000095393 -0.000018867 0.000176601 0.000017836 0.000260759 -0.000053601 -0.000237430 0.000041213 0.000013030 -0.000014041 0.000028170 -0.000028971 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AuxInfo=1/0/N:17,15,16,13,14,10,11,6,12,9,5,7,8,3,1,2,4/E:(2,3)(4,5)(6,7)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClOC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s1s5;s2s5;s4;s7;s8;s3s10s11;s9;s9;s13;s14;s15s16;s6;s6;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000254515 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H9Cl3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.49749999999983 0 1 AuxInfo=1/0/N:17,15,16,13,14,10,11,6,12,9,5,7,8,3,1,2,4/E:(2,3)(4,5)(6,7)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClOC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s1s5;s2s5;s4;s7;s8;s3s10s11;s9;s9;s13;s14;s15s16;s6;s6;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19478.inp" -scrdir="/scratch/" chk=000254515-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 000254515 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 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000319 0.000065 0.011351 0.003368 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.899527e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1412.2354302815 212 480 212 73 73 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.49749999999983 AuxInfo=1/0/N:17,15,16,13,14,10,11,6,12,9,5,7,8,3,1,2,4/E:(2,3)(4,5)(6,7)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClOC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s1s5;s2s5;s4;s7;s8;s3s10s11;s9;s9;s13;s14;s15s16;s6;s6;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.611304 0.000000 5.524695 5.524272 0.000000 3.618960 3.655749 6.738109 0.000000 2.806933 2.807878 4.660557 2.400575 0.000000 3.137658 3.141915 6.168475 1.479764 1.507994 0.000000 1.819838 4.096300 4.082858 3.260298 1.419104 2.563153 0.000000 4.095181 1.820587 4.082684 3.277228 1.418794 2.564534 2.399071 0.000000 4.558803 4.607858 8.147281 1.409798 3.717359 2.461012 4.554930 4.575474 0.000000 2.757541 4.628804 2.782491 4.498278 2.491158 3.873812 1.407861 2.808925 5.852672 0.000000 4.628130 2.757546 2.782222 4.511057 2.491014 3.874786 2.808965 1.407887 5.869251 2.462647 0.000000 4.067158 4.067347 1.814392 4.980472 2.846165 4.354092 2.408220 2.408176 6.383659 1.406969 1.406907 0.000000 5.088409 5.126072 8.998579 2.502064 4.366746 2.883891 5.247440 5.262505 1.416836 6.622915 6.635248 7.190923 0.000000 5.436382 5.501392 8.870625 2.384184 4.777481 3.734391 5.498081 5.525291 1.417228 6.688386 6.711587 7.195383 2.460069 0.000000 6.307791 6.354325 10.389219 3.766791 5.774466 4.298264 6.620419 6.638892 2.441992 7.999251 8.015038 8.586733 1.415162 2.824655 0.000000 6.586134 6.654886 10.274102 3.687692 6.084692 4.902323 6.815062 6.843199 2.442445 8.048398 8.073078 8.585448 2.831872 1.408276 2.441456 0.000000 6.973452 7.034275 10.973190 4.235990 6.513195 5.138668 7.307401 7.331848 2.829592 8.636182 8.657574 9.213210 2.458539 2.453894 1.411380 1.417381 0.000000 4.157551 2.663402 6.643746 2.123467 2.161527 1.106203 3.428576 2.718978 2.749132 4.622061 4.109189 4.859129 2.834938 4.067703 4.186634 5.093848 5.151886 0.000000 2.672091 4.152064 6.641714 2.123343 2.160936 1.106382 2.722193 3.423935 2.742298 4.110499 4.617721 4.857254 2.823812 4.061806 4.174611 5.085511 5.141026 1.808245 0.000000 2.874850 5.720656 2.927016 5.304576 3.475454 4.744401 2.181523 3.900800 6.605111 1.091891 3.453490 2.183909 7.371513 7.378424 8.712186 8.713237 9.318873 5.569960 4.808945 0.000000 5.719909 2.874246 2.926542 5.323756 3.475198 4.745742 3.900763 2.181505 6.631105 3.453419 1.091813 2.183776 7.391083 7.415671 8.737805 8.753602 9.353953 4.805995 5.564255 4.358810 0.000000 4.856999 4.875324 8.724323 2.796501 4.072785 2.577329 4.971533 4.978529 2.195980 6.350103 6.355732 6.912016 1.094123 3.459425 2.172532 3.925863 3.442245 2.343967 2.332508 7.110815 7.119638 0.000000 5.442212 5.511168 8.437886 2.558285 4.771906 4.033946 5.380824 5.410477 2.167007 6.419830 6.445642 6.868636 3.440767 1.094346 3.918742 2.190595 3.455241 4.499219 4.496130 7.074259 7.115765 4.352110 0.000000 6.928271 6.967072 11.112343 4.664376 6.454910 4.948233 7.303488 7.318698 3.432154 8.699440 8.712595 9.298782 2.171071 3.920569 1.095925 3.437301 2.177120 4.707455 4.694662 9.404618 9.426101 2.485686 5.014600 0.000000 7.375383 7.450484 10.920792 4.550840 6.944280 5.863831 7.616076 7.646975 3.432906 8.780342 8.808111 9.297294 3.927563 2.167223 3.436720 1.095704 2.183270 6.095448 6.087798 9.406905 9.452815 5.021567 2.520001 4.346682 0.000000 7.981244 8.044203 12.067143 5.330556 7.601733 6.211013 8.386227 8.411489 3.924502 9.720385 9.742913 10.308110 3.450088 3.445550 2.179879 2.185256 1.094910 6.179360 6.167946 10.385541 10.422851 4.343307 4.363364 2.512383 2.519655 0.000000 C13H9Cl3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.49749999999983 AuxInfo=1/0/N:17,15,16,13,14,10,11,6,12,9,5,7,8,3,1,2,4/E:(2,3)(4,5)(6,7)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:26ClClClOC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s1s5;s2s5;s4;s7;s8;s3s10s11;s9;s9;s13;s14;s15s16;s6;s6;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6413395 0.1608837 0.1396589 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= 8778 NPrTT= 43159 LenC2= 7360 LenP2D= 23080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.66D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 197 197 197 197 197 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1954.89344538705 -1954.95403894038 -0.060593553329 -1955.12774735729 -0.173708416917 -1955.13232268552 -0.004575328228 -1955.14857468568 -0.016252000162 -1955.15028710630 -0.001712420614 -1955.15033377794 -0.000046671648 -1955.15035810599 -0.000024328045 -1955.15031622564 0.000041880347 -1955.15031592109 0.000000304557 -1955.15031646336 -0.000000542269 -1955.15031673923 -0.000000275871 -1955.15031676776 -0.000000028531 -1955.15031676837 -0.000000000612 -1955.15031676850 -0.000000000130 -1955.15031676848 0.000000000015 -1955.15031677 16 1.948385207729e+03 -7.441435601174e+03 2.125664646395e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882345. IVT= 156322 IEndB= 156322 NGot= 939524096 MDV= 684473444 LenX= 684473444 LenY= 684428059 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= 22578 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259734043. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.25D-14 1.23D-09 XBig12= 4.58D+02 1.02D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.25D-14 1.23D-09 XBig12= 9.54D+01 1.71D+00. 78 vectors produced by pass 2 Test12= 1.25D-14 1.23D-09 XBig12= 7.02D-01 1.49D-01. 78 vectors produced by pass 3 Test12= 1.25D-14 1.23D-09 XBig12= 9.68D-04 3.45D-03. 69 vectors produced by pass 4 Test12= 1.25D-14 1.23D-09 XBig12= 3.16D-07 7.21D-05. 15 vectors produced by pass 5 Test12= 1.25D-14 1.23D-09 XBig12= 4.94D-11 8.46D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.23D-09 XBig12= 1.59D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 399 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.230 0.171 147.496 14.493 -0.502 116.282 428.284 0.444 283.072 42.124 -1.363 224.574 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1471.200S 2018-02-14T05:58:23.000+01:00 -100.72721 -100.72709 -100.72702 -18.79673 -10.00175 -10.00167 -10.00068 -9.97427 -9.96640 -9.96341 -9.95154 -9.95152 -9.91022 -9.90904 -9.90862 -9.90397 -9.90225 -9.20617 -9.20606 -9.20597 -7.03213 -7.03202 -7.03198 -7.01817 -7.01807 -7.01793 -7.01765 -7.01753 -7.01746 -0.97133 -0.85839 -0.81565 -0.81448 -0.77518 -0.76132 -0.72805 -0.69860 -0.68023 -0.67339 -0.63531 -0.57769 -0.56733 -0.54944 -0.53679 -0.48937 -0.48532 -0.48493 -0.43937 -0.43704 -0.42416 -0.41951 -0.41291 -0.40628 -0.39400 -0.38946 -0.37723 -0.36449 -0.36343 -0.33919 -0.33517 -0.33377 -0.32511 -0.31577 -0.29688 -0.29470 -0.28615 -0.28540 -0.28226 -0.27761 -0.24634 -0.24618 -0.22834 -0.19617 -0.08358 -0.07799 -0.07096 -0.03963 -0.02733 -0.01431 -0.01266 0.03386 0.07550 0.09319 0.10208 0.10515 0.11449 0.12327 0.13145 0.14067 0.14480 0.14809 0.15590 0.15897 0.17506 0.18406 0.20106 0.21404 0.23909 0.24192 0.24733 0.24892 0.26399 0.26616 0.27469 0.28759 0.29681 0.29693 0.31114 0.31805 0.32146 0.32927 0.33014 0.33656 0.35087 0.36236 0.36375 0.36834 0.37481 0.37555 0.38387 0.39480 0.39804 0.40098 0.40236 0.40398 0.42307 0.43156 0.43518 0.43860 0.45883 0.47224 0.48057 0.48896 0.49248 0.51891 0.52608 0.54554 0.58568 0.58600 0.60003 0.61261 0.61737 0.62451 0.63208 0.64211 0.65888 0.67643 0.68203 0.70072 0.70814 0.72008 0.72942 0.75496 0.76055 0.80967 0.81968 0.86069 0.87311 0.87946 0.89929 0.90336 0.92048 0.92981 0.93614 0.97691 0.98322 1.01248 1.03292 1.03523 1.07382 1.09669 1.10690 1.12760 1.16507 1.17681 1.20951 1.24555 1.26847 1.30552 1.34948 1.37465 1.48841 1.80127 5.84827 5.86131 5.86559 5.88049 5.88268 5.88784 5.89649 5.91599 5.91947 8.74804 8.85182 8.85373 22.24972 22.28720 22.47715 22.52791 22.53195 22.55188 22.58569 22.62818 22.63323 22.64553 22.67103 22.75102 22.76888 41.56004 217.63915 217.76342 217.76754 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl Cl O C C C C C C C C C C C C C H H H H H H H H H -0.025769 -0.027071 -0.023197 -0.262840 0.657969 -0.406556 -0.278823 -0.280891 0.370584 -0.232969 -0.232754 -0.083517 -0.340378 -0.369918 -0.228030 -0.197795 -0.254209 0.230800 0.230252 0.287754 0.287887 0.247962 0.251147 0.223765 0.228123 0.228473 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl O C C C C C C C C C C C C C -0.025769 -0.027071 -0.023197 -0.262840 0.657969 0.054496 -0.278823 -0.280891 0.370584 0.054786 0.055132 -0.083517 -0.092416 -0.118771 -0.004265 0.030328 -0.025735 0.00000 1.55624453e-02 4.11438337e-03 -5.19454789e-01 2.56229508e+02 1.71464482e-01 1.47495772e+02 1.44931887e+01 -5.01583913e-01 1.16282233e+02 -9.3194 -6.8088 -0.0023 -0.0014 0.0017 5.5313 8.5612 30.1027 32.1100 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.6006 30.0895 32.0911 80.7106 96.7730 134.6487 149.6223 175.7149 194.0484 209.0772 229.5806 311.4840 321.6857 345.8406 410.4826 410.5687 410.9981 432.0953 499.5246 502.0468 517.7719 542.3236 577.7631 609.4898 687.8700 691.2145 727.6963 742.0069 757.8616 802.1298 821.0663 854.2596 858.5562 865.9382 889.2694 946.7922 960.2935 982.7052 983.7474 988.7620 1022.0701 1051.1095 1083.2185 1111.6155 1166.9803 1174.7605 1177.1980 1207.9050 1221.4892 1227.9809 1314.4596 1363.8228 1368.2956 1369.0361 1389.7787 1435.4202 1443.7604 1469.9080 1480.4465 1556.2827 1585.5137 1591.7668 1610.6893 2988.8392 3049.8270 3128.5763 3137.5199 3154.8635 3163.5906 3173.3694 3189.9270 3191.5983 8.3322 12.6790 4.7263 5.9016 9.3156 7.7315 10.3410 23.7021 4.7180 17.4657 4.9434 7.0864 3.0059 32.8695 6.7442 3.3390 7.7123 5.6472 3.3607 3.2280 5.1765 6.0628 5.1756 6.4164 5.1946 2.0593 7.4551 8.8445 1.6614 7.4500 1.2535 5.4554 1.4557 1.3641 1.4468 9.0202 1.3679 1.3144 6.1129 1.5761 2.0795 3.0248 1.5201 3.2169 1.1099 1.4154 1.2205 2.8355 2.7327 1.1513 1.3308 3.3773 1.4986 6.2263 4.3693 3.3279 2.4266 1.3282 1.6812 8.8192 8.8292 6.4235 6.3227 1.0560 1.1069 1.0847 1.0889 1.0924 1.0958 1.1005 1.0934 1.0943 0.0003 0.0068 0.0029 0.0227 0.0514 0.0826 0.1364 0.4312 0.1047 0.4498 0.1535 0.4051 0.1833 2.3163 0.6695 0.3316 0.7676 0.6212 0.4941 0.4794 0.8176 1.0506 1.0179 1.4043 1.4481 0.5797 2.3260 2.8691 0.5622 2.8242 0.4979 2.3456 0.6322 0.6026 0.6741 4.7640 0.7432 0.7479 3.4855 0.9079 1.2799 1.9690 1.0509 2.3420 0.8905 1.1509 0.9965 2.4375 2.4022 1.0228 1.3548 3.7011 1.6531 6.8756 4.9722 4.0400 2.9802 1.6908 2.1709 12.5850 13.0771 9.5892 9.6644 5.5580 6.0664 6.2556 6.3155 6.4060 6.4616 6.5293 6.5551 6.5673 0.0001 0.0744 0.2772 1.5949 0.0135 0.0574 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