Gaussian 09 GINC-KIMIK2019 CBGUSER 000241322 EM64L-G09RevD.01 16-Jan-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 323.0926999999998 0 1 AuxInfo=1/0/N:10,12,11,13,14,16,15,17,20,21,8,9,18,19,22,1,2,4,5,6,7,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,22.1/rA:34ClClO1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s5;;;s8;s9;s8;s9;s10;s11;s12;s13;s1s14s16;s2s15s17;s4s8;s5s9;s3s6s7;s10;s11;s12;s13;s14;s15;s16;s17;s20;s21;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11353.inp" -scrdir="/scratch/" chk=000241322.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 000241322 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 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 21 18 19 22 6 20 7 21 22 33 22 34 10 12 20 11 13 21 14 23 15 24 16 25 17 26 18 27 19 28 18 29 19 30 31 32 1.7256 1.7256 1.1986 1.3681 1.3059 1.3681 1.3059 1.4419 1.0236 1.4419 1.0236 1.4078 1.4071 1.4763 1.4078 1.4071 1.4763 1.3957 1.0894 1.3957 1.0894 1.3961 1.0953 1.3961 1.0953 1.3973 1.0898 1.3973 1.0898 1.3965 1.0906 1.3965 1.0906 1.0998 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 6 7 4 4 22 5 5 22 10 10 12 11 11 13 8 8 14 9 9 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 1 1 14 2 2 15 4 4 8 5 5 9 3 3 6 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 20 21 22 33 33 22 34 34 12 20 20 13 21 21 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 18 29 29 19 30 30 14 16 16 15 17 17 8 31 31 9 32 32 6 7 7 119.2399 119.2399 115.8079 121.9567 122.2352 115.8079 121.9568 122.2353 119.7382 118.4355 121.8262 119.7382 118.4355 121.8263 120.3371 120.3435 119.3194 120.337 120.3434 119.3196 120.306 119.8309 119.8631 120.306 119.831 119.863 118.7728 120.6616 120.5656 118.7728 120.6618 120.5654 118.8219 120.5198 120.6582 118.822 120.5196 120.6584 118.9174 119.0586 122.024 118.9173 119.0587 122.024 118.6764 126.0763 115.2472 118.6764 126.0763 115.2473 125.1155 125.1154 109.7692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 20 20 6 6 21 21 7 7 4 4 33 33 5 5 34 34 12 12 20 20 10 10 20 20 10 10 12 12 13 13 21 21 11 11 21 21 11 11 13 13 8 8 23 23 9 9 24 24 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 30 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 20 20 7 7 21 21 22 22 22 22 22 22 22 22 10 10 10 10 12 12 12 12 20 20 20 20 11 11 11 11 13 13 13 13 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 33 8 31 22 34 9 32 3 7 3 7 3 6 3 6 14 23 14 23 16 25 16 25 4 31 4 31 15 24 15 24 17 26 17 26 5 32 5 32 18 27 18 27 19 28 19 28 18 29 18 29 19 30 19 30 1 16 1 16 2 17 2 17 1 14 1 14 2 15 2 15 179.9547 0.08 179.9781 -0.0198 179.9464 0.0547 179.9845 -0.0177 0.0418 -179.953 179.9161 -0.0787 0.0005 179.9953 179.8919 -0.1133 -0.0012 179.9949 179.9966 -0.0072 0.0011 -179.993 -179.9967 0.0092 179.8785 -0.1234 -0.1237 179.8744 -0.0014 179.9971 179.9983 -0.0033 0.0009 -179.9964 -179.9988 0.0039 -179.9825 0.0195 0.0172 -179.9809 0.0006 179.9987 -179.9956 0.0025 0.0013 179.9996 -179.9971 0.0011 -0.0004 -179.999 179.9938 -0.0048 -0.0004 180.0 179.9969 -0.0027 -179.9975 0.0002 0.0044 -179.9979 -179.9988 -0.0008 0.0029 -179.9991 179.9974 -0.0002 -0.0041 179.9983 179.9984 0.0004 -0.002 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 204 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 34 34 34 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= 13530 NPrTT= 68392 LenC2= 9220 LenP2D= 28866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.90D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01079 0.01079 0.01137 0.01138 0.01325 0.01331 0.01714 0.01714 0.01716 0.01716 0.01746 0.01746 0.02009 0.02009 0.02059 0.02059 0.02073 0.02073 0.02108 0.02108 0.02129 0.02129 0.02133 0.02133 0.02137 0.02137 0.02138 0.02138 0.02930 0.02936 0.05255 0.14548 0.14623 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16026 0.16049 0.17050 0.19795 0.22000 0.22000 0.22000 0.22008 0.22228 0.22982 0.23367 0.24000 0.24911 0.24999 0.25000 0.25000 0.25000 0.25000 0.25087 0.28092 0.31270 0.32978 0.33700 0.33740 0.34198 0.34208 0.34748 0.34780 0.34825 0.34840 0.34886 0.34957 0.34993 0.36134 0.39328 0.39330 0.41390 0.41412 0.41700 0.41703 0.43512 0.43774 0.44835 0.44868 0.44999 0.45420 0.46170 0.46174 0.46307 0.49625 0.51337 0.56178 0.65568 0.70388 0.97335 RFO step: Lambda=-5.83111714D-08. 1 2 0.00029590 0.00000003 0.00000006 0.00000006 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 R28 R29 R30 R31 R32 R33 R34 R35 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.44380 3.44380 2.35180 2.59986 2.48930 2.59986 2.48930 2.68589 1.95151 2.68589 1.95151 2.68670 2.69336 2.77228 2.68670 2.69336 2.77228 2.66641 2.07288 2.66641 2.07288 2.65853 2.06810 2.65853 2.06810 2.66058 2.06637 2.66058 2.06637 2.66885 2.06690 2.66885 2.06690 2.09798 2.09798 2.05757 2.05757 2.07960 2.10217 2.10141 2.07960 2.10217 2.10141 2.07634 2.08489 2.12195 2.07634 2.08489 2.12195 2.11093 2.09282 2.07944 2.11093 2.09282 2.07944 2.10512 2.07268 2.10539 2.10512 2.07268 2.10539 2.07007 2.11066 2.10245 2.07007 2.11066 2.10245 2.07606 2.10747 2.09965 2.07606 2.10747 2.09965 2.07709 2.07825 2.12785 2.07709 2.07825 2.12785 2.10803 2.13758 2.03758 2.10802 2.13758 2.03758 2.18280 2.18280 1.91759 3.14129 0.00031 -3.14143 0.00003 3.14118 -0.00019 3.14136 -0.00013 -0.00087 3.14079 3.14011 -0.00141 -0.00116 3.14036 3.14021 -0.00145 0.00000 3.14156 -3.14147 0.00008 -0.00003 -3.14158 3.14145 -0.00010 -3.14135 0.00037 0.00036 -3.14110 -0.00002 -3.14157 3.14143 -0.00012 0.00006 -3.14158 -3.14139 0.00015 3.14141 -0.00028 -0.00032 3.14117 0.00003 -3.14159 -3.14153 0.00004 -0.00004 3.14159 3.14151 -0.00005 0.00002 -3.14155 3.14157 -0.00001 -0.00003 3.14155 -3.14158 0.00000 3.14156 -0.00004 -0.00001 3.14158 -3.14154 0.00007 0.00002 -3.14156 -3.14158 0.00002 -0.00001 3.14159 3.14157 -0.00003 0.00000 3.14158 0.00004 0.00004 -0.00011 0.00006 -0.00001 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 0.00001 0.00000 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00005 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 0.00005 -0.00009 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 0.00018 -0.00007 0.00006 -0.00002 0.00006 -0.00002 -0.00006 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00010 0.00000 0.00000 0.00010 0.00003 0.00000 0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00005 0.00005 -0.00007 0.00006 0.00001 -0.00007 0.00006 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00007 0.00007 -0.00014 -0.00001 0.00001 -0.00011 0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00006 -0.00007 -0.00008 -0.00009 -0.00007 -0.00006 -0.00010 -0.00009 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00007 -0.00006 0.00007 -0.00006 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00008 -0.00012 0.00009 -0.00003 0.00009 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00012 0.00002 -0.00001 0.00012 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00002 0.00002 0.00015 0.00015 -0.00004 0.00007 -0.00003 -0.00004 0.00007 -0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00006 -0.00001 -0.00005 0.00006 -0.00001 -0.00005 0.00008 -0.00002 -0.00005 0.00008 -0.00002 -0.00005 0.00005 0.00006 -0.00011 0.00005 0.00006 -0.00011 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00006 0.00006 -0.00012 0.00000 0.00001 -0.00010 0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00004 -0.00009 -0.00006 -0.00011 -0.00009 -0.00004 -0.00012 -0.00007 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00006 -0.00006 0.00006 -0.00007 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.44389 3.44389 2.35168 2.59995 2.48927 2.59995 2.48927 2.68589 1.95151 2.68589 1.95151 2.68672 2.69336 2.77240 2.68672 2.69336 2.77240 2.66642 2.07290 2.66642 2.07290 2.65854 2.06807 2.65854 2.06807 2.66062 2.06640 2.66062 2.06640 2.66889 2.06694 2.66889 2.06694 2.09800 2.09800 2.05772 2.05772 2.07956 2.10224 2.10138 2.07956 2.10224 2.10138 2.07632 2.08492 2.12195 2.07632 2.08492 2.12195 2.11094 2.09283 2.07942 2.11094 2.09283 2.07942 2.10511 2.07268 2.10539 2.10511 2.07268 2.10539 2.07013 2.11065 2.10241 2.07013 2.11065 2.10241 2.07614 2.10745 2.09960 2.07614 2.10745 2.09960 2.07715 2.07830 2.12773 2.07715 2.07830 2.12773 2.10806 2.13757 2.03755 2.10806 2.13757 2.03755 2.18286 2.18286 1.91746 3.14129 0.00033 -3.14153 0.00006 3.14117 -0.00018 3.14134 -0.00013 -0.00091 3.14070 3.14005 -0.00152 -0.00125 3.14032 3.14009 -0.00152 0.00001 3.14156 -3.14147 0.00008 -0.00004 -3.14157 3.14144 -0.00010 -3.14129 0.00031 0.00042 -3.14117 -0.00002 -3.14157 3.14143 -0.00011 0.00006 -3.14158 -3.14139 0.00015 3.14143 -0.00029 -0.00031 3.14116 0.00003 -3.14159 -3.14153 0.00004 -0.00004 3.14159 3.14151 -0.00005 0.00002 -3.14155 3.14156 -0.00001 -0.00003 3.14155 -3.14158 0.00000 3.14156 -0.00004 -0.00001 3.14158 -3.14154 0.00007 0.00002 -3.14156 -3.14158 0.00002 -0.00001 3.14159 3.14157 -0.00003 0.00000 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000016 0.000959 0.000296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.386543e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 21 18 19 22 6 20 7 21 22 33 22 34 10 12 20 11 13 21 14 23 15 24 16 25 17 26 18 27 19 28 18 29 19 30 31 32 1.8224 1.8224 1.2445 1.3758 1.3173 1.3758 1.3173 1.4213 1.0327 1.4213 1.0327 1.4217 1.4253 1.467 1.4217 1.4253 1.467 1.411 1.0969 1.411 1.0969 1.4068 1.0944 1.4068 1.0944 1.4079 1.0935 1.4079 1.0935 1.4123 1.0938 1.4123 1.0938 1.1102 1.1102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 6 7 4 4 22 5 5 22 10 10 12 11 11 13 8 8 14 9 9 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 1 1 14 2 2 15 4 4 8 5 5 9 3 3 6 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 20 21 22 33 33 22 34 34 12 20 20 13 21 21 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 18 29 29 19 30 30 14 16 16 15 17 17 8 31 31 9 32 32 6 7 7 117.89 117.8901 119.1525 120.4456 120.4019 119.1525 120.4456 120.4019 118.9657 119.4552 121.579 118.9657 119.4553 121.5789 120.9475 119.9095 119.143 120.9475 119.9095 119.143 120.6143 118.7559 120.6298 120.6143 118.7559 120.6298 118.6063 120.9321 120.4617 118.6063 120.9321 120.4617 118.9497 120.7493 120.3011 118.9497 120.7493 120.301 119.0087 119.0747 121.9166 119.0087 119.0747 121.9166 120.781 122.4745 116.7445 120.7809 122.4745 116.7446 125.0652 125.0652 109.8696 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 20 20 6 6 21 21 7 7 4 4 33 33 5 5 34 34 12 12 20 20 10 10 20 20 10 10 12 12 13 13 21 21 11 11 21 21 11 11 13 13 8 8 23 23 9 9 24 24 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 20 20 7 7 21 21 22 22 22 22 22 22 22 22 10 10 10 10 12 12 12 12 20 20 20 20 11 11 11 11 13 13 13 13 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 22 33 8 31 22 34 9 32 3 7 3 7 3 6 3 6 14 23 14 23 16 25 16 25 4 31 4 31 15 24 15 24 17 26 17 26 5 32 5 32 18 27 18 27 19 28 19 28 18 29 18 29 19 30 19 30 1 16 1 16 2 17 2 17 1 14 1 14 2 15 2 179.9829 0.018 -179.9906 0.0016 179.9766 -0.0108 179.9864 -0.0076 -0.0499 179.9541 179.9151 -0.081 -0.0665 179.9296 179.9209 -0.083 0.0002 179.9982 -179.9932 0.0049 -0.0017 -179.9991 179.9915 -0.0058 -179.9861 0.0213 0.0207 -179.9719 -0.0013 -179.9987 179.9908 -0.0066 0.0032 -179.9994 -179.9886 0.0087 179.9898 -0.0159 -0.0183 179.976 0.0018 -179.9997 -179.9962 0.0022 -0.0021 179.9998 179.9952 -0.0028 0.0011 -179.9978 179.9984 -0.0004 -0.0017 179.9974 -179.999 0.0001 179.9979 -0.0024 -0.0005 179.9991 -179.997 0.0038 0.001 -179.9982 -179.9994 0.001 -0.0005 179.9998 179.9989 -0.0019 -0.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 323.0926999999998 AuxInfo=1/0/N:10,12,11,13,14,16,15,17,20,21,8,9,18,19,22,1,2,4,5,6,7,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,22.1/rA:34ClClO1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s5;;;s8;s9;s8;s9;s10;s11;s12;s13;s1s14s16;s2s15s17;s4s8;s5s9;s3s6s7;s10;s11;s12;s13;s14;s15;s16;s17;s20;s21;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 17.500583 0.000000 8.785913 8.785909 0.000000 6.729017 11.331948 2.738522 0.000000 11.331949 6.729015 2.738519 4.750322 0.000000 8.078404 10.321961 2.346045 1.368132 3.616264 0.000000 10.321964 8.078401 2.346045 3.616265 1.368131 2.358911 0.000000 4.504958 13.683459 4.948624 2.394872 7.144923 3.659526 5.991191 0.000000 13.683458 4.504958 4.948619 7.144920 2.394869 5.991188 3.659522 9.539247 0.000000 3.988018 14.988917 6.311285 3.656974 8.368976 4.785147 7.144014 1.407776 10.759875 0.000000 14.988919 3.988017 6.311283 8.368976 3.656973 7.144012 4.785144 10.759877 1.407778 11.928940 0.000000 3.989461 13.591795 4.824088 2.845448 7.343094 4.213234 6.364497 1.407060 9.695416 2.434499 11.000021 0.000000 13.591791 3.989462 4.824080 7.343090 2.845444 6.364492 4.213231 9.695414 1.407058 11.000016 2.434498 9.646595 0.000000 2.694773 16.101665 7.337298 4.824920 9.575109 6.051619 8.401758 2.432039 11.969812 1.395743 13.180303 2.810755 12.116420 0.000000 16.101667 2.694773 7.337294 9.575107 4.824917 8.401755 6.051615 11.969813 2.432039 13.180301 1.395741 12.116424 2.810754 14.399626 0.000000 2.696091 14.804944 6.100260 4.240611 8.689374 5.608657 7.747353 2.431323 11.019239 2.809905 12.342814 1.396071 10.897761 2.443788 13.429055 0.000000 14.804942 2.696090 6.100256 8.689373 4.240611 7.747352 5.608657 11.019240 2.431323 12.342811 2.809905 10.897764 1.396074 13.429054 2.443787 12.109164 0.000000 1.725596 15.995696 7.225055 5.033307 9.694156 6.371379 8.641811 2.779363 12.065140 2.403720 13.347354 2.403979 12.048776 1.397263 14.492340 1.396527 13.301447 0.000000 15.995695 1.725595 7.225050 9.694154 5.033305 8.641808 6.371376 12.065141 2.779364 13.347351 2.403721 12.048779 2.403979 14.492338 1.397265 13.301447 1.396525 14.450066 0.000000 5.980787 12.561865 4.044018 1.305948 5.901631 2.307116 4.665978 1.476331 8.288318 2.478039 9.450955 2.519973 8.579943 3.767299 10.705156 3.795056 9.941781 4.255269 10.902608 0.000000 12.561865 5.980784 4.044014 5.901631 1.305947 4.665976 2.307114 8.288320 1.476329 9.450955 2.478037 8.579947 2.519970 10.705157 3.767296 9.941781 3.795056 10.902609 4.255268 6.972948 0.000000 8.973486 8.973484 1.198597 2.380853 2.380852 1.441886 1.441886 4.771143 4.771139 6.026832 6.026831 4.991721 4.991717 7.203028 7.203025 6.358928 6.358927 7.321069 7.321067 3.588699 3.588697 0.000000 4.844948 15.204766 6.719697 3.983652 8.500014 4.886075 7.202169 2.172107 10.859914 1.089370 11.948611 3.424682 11.234863 2.150330 13.248797 3.899268 12.606579 3.390844 13.527866 2.685075 9.485272 6.247742 0.000000 15.204768 4.844947 6.719693 8.500012 3.983649 7.202165 4.886069 10.859915 2.172106 11.948610 1.089370 11.234867 3.424680 13.248799 2.150330 12.606580 3.899267 13.527868 3.390846 9.485270 2.685071 6.247739 11.868832 0.000000 4.857232 12.645497 3.951453 2.536418 6.590502 3.826158 5.745744 2.170888 8.889095 3.426891 10.230380 1.095296 8.737225 3.906043 11.288001 2.161357 9.949493 3.400042 11.140691 2.747336 7.865218 4.318734 4.330604 10.545282 0.000000 12.645490 4.857232 3.951444 6.590498 2.536416 5.745740 3.826157 8.889093 2.170888 10.230374 3.426892 8.737224 1.095297 11.287996 3.906043 9.949488 2.161359 11.140686 3.400041 7.865215 2.747336 4.318730 10.545278 4.330603 7.789217 0.000000 2.843982 17.104898 8.366812 5.786325 10.521537 6.948680 9.307555 3.423740 12.914794 2.164957 14.092687 3.900465 13.115964 1.089765 15.338442 3.427991 14.442905 2.165313 15.478653 4.641972 11.614650 8.165928 2.484959 14.110800 4.995761 12.311739 0.000000 17.104903 2.843977 8.366810 10.521539 5.786324 9.307555 6.948678 12.914798 3.423741 14.092688 2.164958 13.115971 3.900465 15.338446 1.089765 14.442910 3.427988 15.478658 2.165313 11.614652 4.641971 8.165928 14.110802 2.484963 12.311747 4.995761 16.255997 0.000000 2.848417 14.887222 6.370185 4.909425 9.058629 6.255784 8.241040 3.422860 11.318107 3.900429 12.678816 2.164418 11.062458 3.429485 13.691019 1.090562 12.203574 2.166291 13.453284 4.681386 10.343540 6.812785 4.989778 13.027029 2.495300 10.062744 4.324348 14.731981 0.000000 14.887215 2.848420 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74381 1.22405 0.97429 1.01005 1.08685 0.92498 1.78767 1.79919 1.80216 0.22795 0.22717 0.22764 0.73826 0.88312 0.91301 0.61702 0.85841 0.96271 0.74381 1.22405 0.97429 1.01005 1.08685 0.92498 1.78768 1.79919 1.80216 0.22795 0.22717 0.22764 0.73826 0.88312 0.91301 0.61702 0.85841 0.96271 1.13247 0.85919 0.98156 0.81286 1.30154 1.06422 1.04359 0.41096 0.19113 0.35531 1.15986 0.83012 0.90149 0.75870 0.86454 1.15137 0.86512 -0.07745 0.21838 0.26218 1.15986 0.83012 0.90149 0.75870 0.86454 1.15136 0.86513 -0.07744 0.21838 0.26218 1.15917 0.83113 0.82914 0.73127 0.92161 0.96125 1.21153 0.13854 0.16524 0.48992 1.15917 0.83113 0.82914 0.73127 0.92161 0.96126 1.21152 0.13854 0.16525 0.48991 1.17435 0.81399 0.76048 0.39186 0.90872 0.92356 0.78467 -0.15069 -0.28574 0.20965 1.17435 0.81399 0.76048 0.39186 0.90873 0.92355 0.78467 -0.15070 -0.28571 0.20963 1.17436 0.81404 0.75343 0.53660 0.92290 0.94172 0.76305 0.04289 0.17945 0.25196 1.17436 0.81404 0.75343 0.53660 0.92290 0.94171 0.76306 0.04288 0.17945 0.25196 1.17436 0.81402 0.75472 0.55843 0.95436 0.92354 0.74407 0.14031 0.07641 0.21391 1.17436 0.81402 0.75472 0.55843 0.95436 0.92353 0.74407 0.14032 0.07642 0.21391 1.17435 0.81408 0.75245 0.50435 0.94894 0.90731 0.77771 0.13699 -0.03013 0.22638 1.17435 0.81408 0.75245 0.50435 0.94895 0.90730 0.77772 0.13699 -0.03012 0.22637 1.17435 0.81405 0.75286 0.51037 0.90928 0.95127 0.77051 -0.07529 0.17096 0.22957 1.17435 0.81405 0.75286 0.51037 0.90928 0.95126 0.77051 -0.07529 0.17096 0.22957 1.17439 0.81398 0.75797 0.59139 0.83198 0.92989 0.83327 -0.04109 0.00158 0.25244 1.17439 0.81398 0.75797 0.59139 0.83198 0.92988 0.83328 -0.04109 0.00159 0.25243 1.17433 0.81414 0.76412 0.50773 0.88868 0.92716 0.80098 0.03860 0.23899 0.24210 1.17433 0.81414 0.76412 0.50773 0.88868 0.92715 0.80098 0.03860 0.23899 0.24210 1.17443 0.81447 0.79766 0.06630 0.84729 0.87007 0.79431 0.10159 0.04590 0.13763 0.51845 0.25143 0.51845 0.25143 0.50927 0.20214 0.50927 0.20214 0.51418 0.23001 0.51418 0.23001 0.51322 0.22806 0.51322 0.22806 0.51653 0.26932 0.51653 0.26932 0.49737 0.23900 0.49737 0.23900 -0.0001 -7.5950 -0.0561 7.5952 -159.7300 -119.0860 -146.8704 0.0000 0.0246 0.1744 -17.8345 22.8095 -4.9750 0.0000 0.0246 0.1744 -0.0132 -84.8942 -1.2214 0.0026 -173.9723 -1.4777 -0.0056 -17.4648 -0.6091 -0.2186 -30667.0921 -1199.3311 -154.4838 0.1195 -0.3752 0.1062 -3.0948 -2.1683 -4.7519 -4633.2879 -4998.9237 -267.5049 1.5294 -0.6047 0.0408 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 0 0 0 0 0 0 0 0 323.0926999999998 AuxInfo=1/0/N:10,12,11,13,14,16,15,17,20,21,8,9,18,19,22,1,2,4,5,6,7,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,22.1/rA:34ClClO1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s5;;;s8;s9;s8;s9;s10;s11;s12;s13;s1s14s16;s2s15s17;s4s8;s5s9;s3s6s7;s10;s11;s12;s13;s14;s15;s16;s17;s20;s21;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 18.245882 0.000000 9.123070 9.123060 0.000000 6.888360 11.623636 2.812445 0.000000 11.623642 6.888357 2.812444 4.804345 0.000000 8.234167 10.500182 2.366726 1.375786 3.615380 0.000000 10.500187 8.234165 2.366726 3.615381 1.375786 2.326683 0.000000 4.638661 14.043576 5.097090 2.421845 7.220140 3.672208 5.990885 0.000000 14.043581 4.638661 5.097087 7.220139 2.421844 5.990884 3.672208 9.629841 0.000000 4.102155 15.284254 6.461130 3.699003 8.412100 4.801236 7.120068 1.421740 10.790471 0.000000 15.284261 4.102155 6.461128 8.412103 3.699003 7.120071 4.801238 10.790474 1.421740 11.881084 0.000000 4.104538 14.156560 5.037103 2.888711 7.528503 4.264274 6.449142 1.425266 9.945428 2.452632 11.204643 0.000000 14.156561 4.104538 5.037094 7.528496 2.888707 6.449135 4.264270 9.945423 1.425266 11.204634 2.452632 10.060406 0.000000 2.791379 16.507966 7.531898 4.884701 9.672868 6.091032 8.417688 2.464862 12.074375 1.411005 13.204856 2.837828 12.410280 0.000000 16.507971 2.791379 7.531893 9.672868 4.884700 8.417688 6.091034 12.074376 2.464862 13.204855 1.411005 12.410287 2.837828 14.508547 0.000000 2.795901 15.459695 6.340683 4.294567 8.906008 5.669650 7.850176 2.460241 11.316718 2.830427 12.591708 1.406831 11.377606 2.465616 13.780798 0.000000 15.459694 2.795901 6.340673 8.906001 4.294563 7.850169 5.669646 11.316710 2.460241 12.591699 2.830427 11.377604 1.406831 13.780791 2.465616 12.670535 0.000000 1.822381 16.567676 7.457507 5.097324 9.868334 6.429029 8.712700 2.816280 12.290173 2.423935 13.507404 2.428413 12.466476 1.407916 14.751460 1.412294 13.794986 0.000000 16.567677 1.822381 7.457499 9.868329 5.097321 8.712696 6.429027 12.290169 2.816280 13.507398 2.423935 12.466477 2.428413 14.751456 1.407916 13.794988 1.412294 14.861810 0.000000 6.105474 12.793097 4.126322 1.317279 5.917282 2.307273 4.630346 1.467029 8.297993 2.494957 9.408688 2.524573 8.721260 3.797048 10.719898 3.810776 10.113797 4.283115 11.013203 0.000000 12.793104 6.105474 4.126321 5.917284 1.317279 4.630347 2.307274 8.297995 1.467029 9.408686 2.494958 8.721268 2.524572 10.719898 3.797049 10.113806 3.810775 11.013208 4.283115 6.926857 0.000000 9.213986 9.213980 1.244519 2.412058 2.412058 1.421311 1.421312 4.833894 4.833892 6.080348 6.080348 5.124982 5.124975 7.296254 7.296253 6.511903 6.511896 7.456334 7.456329 3.604492 3.604492 0.000000 4.959687 15.361822 6.834972 4.022906 8.476105 4.887327 7.130335 2.186288 10.786384 1.096922 11.783515 3.449681 11.333788 2.168332 13.144963 3.927340 12.736483 3.416841 13.559345 2.709853 9.359177 6.263856 0.000000 15.361832 4.959688 6.834973 8.476111 4.022907 7.130341 4.887332 10.786391 2.186288 11.783519 1.096922 11.333800 3.449681 13.144968 2.168333 12.736496 3.927340 13.559354 3.416841 9.359183 2.709854 6.263859 11.585478 0.000000 4.974269 13.288977 4.180679 2.563437 6.823196 3.879960 5.866704 2.174820 9.212786 3.438854 10.521766 1.094389 9.215566 3.932108 11.670933 2.178463 10.497512 3.428351 11.637991 2.735454 8.070464 4.475180 4.347431 10.738799 0.000000 13.288975 4.974269 4.180668 6.823186 2.563432 5.866693 3.879953 9.212777 2.174820 10.521755 3.438854 9.215563 1.094389 11.670924 3.932108 10.497511 2.178463 11.637987 3.428350 8.070452 2.735453 4.475171 10.738784 4.347431 8.322620 0.000000 2.919570 17.459390 8.555156 5.848792 10.593828 6.985237 9.304731 3.459286 12.975044 2.184670 14.061199 3.931238 13.372804 1.093473 15.388608 3.453044 14.754264 2.176893 15.687231 4.678206 11.592034 8.248231 2.507345 13.943845 5.025554 12.665401 0.000000 17.459397 2.919570 8.555152 10.593830 5.848792 9.304734 6.985240 12.975047 3.459286 14.061199 2.184670 13.372812 3.931238 15.388610 1.093474 14.754273 3.453044 15.687237 2.176894 11.592037 4.678207 8.248231 13.943842 2.507346 12.665411 5.025554 16.239640 0.000000 2.922562 15.679548 6.640197 4.968605 9.336630 6.332285 8.388016 3.455476 11.712668 3.924105 13.035516 2.179203 11.644531 3.451509 14.163752 1.093756 12.883708 2.179362 14.072778 4.700694 10.591867 6.998787 5.020995 13.262421 2.523629 10.705752 4.348701 15.169867 0.000000 15.679544 2.922562 6.640184 9.336619 4.968601 8.388006 6.332279 11.712657 3.455476 13.035503 3.924105 11.644526 2.179203 14.163742 3.451509 12.883704 1.093756 14.072773 2.179362 10.591855 4.700693 6.998777 13.262405 5.020995 10.705749 2.523629 15.169855 4.348701 13.006047 0.000000 6.665458 12.965043 4.765656 2.130310 6.091005 2.572151 4.731319 2.202408 8.373662 2.677142 9.364448 3.496470 8.967221 4.086124 10.725213 4.661803 10.373460 4.872853 11.156733 1.110203 6.941204 3.990014 2.419831 9.185745 3.831311 8.431285 4.776320 11.527350 5.632617 10.948815 0.000000 12.965050 6.665460 4.765656 6.091009 2.130311 4.731323 2.572153 8.373665 2.202409 9.364447 2.677145 8.967231 3.496470 10.725214 4.086127 10.373470 4.661803 11.156739 4.872855 6.941207 1.110203 3.990016 9.185740 2.419835 8.431298 3.831310 11.527348 4.776324 10.948828 5.632617 6.777646 0.000000 8.633956 10.673975 3.273429 2.097406 3.843249 1.032695 2.467635 3.995607 6.062463 4.892111 7.041398 4.858011 6.731884 6.265935 8.401342 6.233918 8.137222 6.811659 8.858998 2.530142 4.621157 2.138262 4.743896 6.893112 4.657694 6.297666 7.051566 9.207728 7.004836 8.783200 2.324069 4.475789 0.000000 10.673978 8.633958 3.273429 3.843250 2.097406 2.467636 1.032695 6.062463 3.995610 7.041394 4.892116 6.731890 4.858009 8.401339 6.265940 8.137228 6.233917 8.859000 6.811661 4.621156 2.530144 2.138262 6.893103 4.743904 6.297676 4.657690 9.207723 7.051572 8.783209 7.004833 4.475785 2.324073 2.158768 0.000000 1.3677559 0.0413687 0.0401542 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= 219 219 219 219 219 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 13530 NPrTT= 68392 LenC2= 9120 LenP2D= 28531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 7.75D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 218 218 218 218 218 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1791.35181844822 -1791.12967028909 0.222148159137 -1791.64272330777 -0.513053018687 -1791.69634859530 -0.053625287530 -1791.75971975879 -0.063371163485 -1791.76788373015 -0.008163971358 -1791.76927409051 -0.001390360361 -1791.76931429425 -0.000040203739 -1791.76931994282 -0.000005648576 -1791.76944118123 -0.000121238411 -1791.76943777759 0.000003403642 -1791.76944185430 -0.000004076709 -1791.76944183973 0.000000014566 -1791.76944187757 -0.000000037833 -1791.76944188002 -0.000000002452 -1791.76944188020 -0.000000000184 -1791.76944188024 -0.000000000042 -1791.76944188032 -0.000000000073 -1791.76944188 18 1.786048922309e+03 -7.524383024069e+03 2.293115333551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.00226755e-05 -2.98810107e+00 -2.20798084e-02 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 17 17 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.040239399 0.021322643 0.000163303 -0.040239516 0.021323449 0.000168594 0.000000635 0.065043563 0.000460814 -0.003370513 -0.000911216 -0.000056692 0.003371071 -0.000911802 0.000011392 -0.012518673 0.013917831 0.000132664 0.012519482 0.013918682 0.000064196 -0.014783472 -0.013285510 -0.000089680 0.014782032 -0.013286661 -0.000112194 0.000801877 -0.004302892 -0.000032566 -0.000800913 -0.004302330 -0.000039020 -0.007673904 0.011139689 0.000055680 0.007672323 0.011141753 0.000088631 0.004692564 -0.006328974 -0.000021549 -0.004693680 -0.006327683 -0.000054565 -0.006725691 0.006069965 0.000024387 0.006729322 0.006070610 0.000048099 -0.016928975 -0.011961775 -0.000083627 0.016927813 -0.011964061 -0.000087715 0.015862122 0.009092395 0.000074292 -0.015862008 0.009091841 0.000064877 -0.000000757 -0.079668447 -0.000557500 -0.000724722 -0.004908654 -0.000026167 0.000724416 -0.004909087 -0.000034602 -0.000431337 -0.002336124 -0.000014776 0.000431086 -0.002336412 -0.000015456 0.002922815 -0.000762065 -0.000000188 -0.002922535 -0.000762109 -0.000007041 0.000848245 0.002232522 0.000009208 -0.000848416 0.002231910 0.000015875 -0.004719024 -0.005865337 -0.000032115 0.004719024 -0.005864997 -0.000037882 -0.001244886 -0.005800091 -0.000041054 0.001244793 -0.005800628 -0.000037624 0.079668447 0.013553100 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1791.78485485292 -1791.78499056906 -0.000135716138 -1791.78499086974 -0.000000300682 -1791.78508907145 -0.000098201711 -1791.78508747432 0.000001597134 -1791.78508954743 -0.000002073113 -1791.78508951937 0.000000028059 -1791.78508956410 -0.000000044731 -1791.78508956458 -0.000000000480 -1791.78508956471 -0.000000000134 -1791.78508956472 -0.000000000004 -1791.78508956 11 1.785076609557e+03 -7.472658821223e+03 2.267655851320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.708185 -100.708185 -18.749688 -14.084169 -14.084168 -14.060482 -14.060480 -10.048343 -9.976030 -9.976030 -9.959127 -9.959126 -9.937991 -9.937990 -9.930880 -9.930880 -9.930268 -9.930268 -9.928036 -9.928036 -9.922624 -9.922624 -9.187205 -9.187205 -7.012917 -7.012917 -6.999335 -6.999335 -6.998849 -6.998849 -0.999215 -0.954219 -0.935213 -0.826739 -0.819001 -0.813423 -0.786265 -0.769595 -0.755805 -0.699658 -0.699400 -0.697034 -0.682810 -0.621578 -0.593323 -0.582417 -0.573298 -0.572212 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3.270909 3.387214 3.087116 3.204809 2.985816 2.995236 3.841216 3.981558 5.070811 16.519132 16.519131 16.515191 16.515128 16.580668 16.580635 34.858370 34.859090 57.410978 57.411257 57.397132 57.410281 57.410242 57.407138 57.407229 57.402983 57.402699 57.390029 57.390070 57.397030 57.397051 57.381489 57.381466 80.093148 80.094789 80.045220 80.048258 105.847224 561.915492 561.916931 1.785076609557D+03 PT1974.800S 2018-01-16T09:45:12.000+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 27 28 29 30 31 32 33 34 Cl Cl O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.008352 -0.008351 -0.152820 0.065694 0.065694 -0.438795 -0.438796 0.469152 0.469154 -0.380401 -0.380401 -0.354132 -0.354134 -0.212418 -0.212417 -0.207924 -0.207924 -0.145799 -0.145800 -0.396825 -0.396825 0.350358 0.230119 0.230119 0.288595 0.288595 0.255812 0.255811 0.258721 0.258720 0.214158 0.214157 0.263628 0.263628 0.00000 -14.06048 -14.06048 -10.04834 -9.97603 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5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74383 1.22402 0.97460 1.01039 1.08836 0.92837 1.78477 1.80043 1.80232 0.22866 0.22743 0.22790 0.69506 0.89441 0.91174 0.61811 0.91259 0.97838 0.74383 1.22402 0.97460 1.01039 1.08836 0.92837 1.78478 1.80043 1.80232 0.22866 0.22743 0.22790 0.69507 0.89440 0.91174 0.61812 0.91259 0.97837 1.13255 0.85914 0.98290 0.83707 1.30652 1.02432 1.04379 0.43244 0.20761 0.37062 1.15989 0.83011 0.90179 0.77398 0.84561 1.15705 0.86282 -0.07185 0.22032 0.26053 1.15989 0.83011 0.90179 0.77398 0.84562 1.15704 0.86283 -0.07185 0.22032 0.26053 1.15917 0.83113 0.83066 0.72405 0.92165 0.96227 1.21016 0.13128 0.16677 0.48459 1.15917 0.83113 0.83066 0.72405 0.92165 0.96227 1.21015 0.13128 0.16678 0.48458 1.17437 0.81401 0.75987 0.40250 0.90306 0.92051 0.78259 -0.14316 -0.29330 0.21153 1.17437 0.81401 0.75987 0.40250 0.90306 0.92051 0.78260 -0.14317 -0.29328 0.21151 1.17439 0.81407 0.75297 0.55200 0.91296 0.93602 0.76017 0.05114 0.16798 0.25407 1.17439 0.81407 0.75297 0.55200 0.91296 0.93601 0.76017 0.05114 0.16798 0.25407 1.17439 0.81403 0.75527 0.56655 0.94391 0.92187 0.74150 0.12566 0.09323 0.21780 1.17439 0.81403 0.75527 0.56655 0.94391 0.92187 0.74150 0.12566 0.09323 0.21780 1.17438 0.81410 0.75347 0.51795 0.93977 0.90672 0.77243 0.11071 -0.00857 0.22964 1.17438 0.81410 0.75347 0.51795 0.93977 0.90671 0.77244 0.11071 -0.00857 0.22963 1.17438 0.81408 0.75385 0.52460 0.90331 0.94721 0.76557 -0.06450 0.15461 0.23224 1.17438 0.81408 0.75385 0.52460 0.90331 0.94720 0.76558 -0.06450 0.15462 0.23223 1.17452 0.81399 0.75417 0.63154 0.77781 0.92741 0.82130 -0.03594 -0.01523 0.25121 1.17452 0.81399 0.75417 0.63154 0.77781 0.92741 0.82130 -0.03594 -0.01522 0.25121 1.17435 0.81414 0.76442 0.51178 0.89397 0.91362 0.80003 0.03590 0.23000 0.24446 1.17435 0.81414 0.76442 0.51178 0.89397 0.91362 0.80003 0.03590 0.23000 0.24446 1.17445 0.81453 0.79826 0.06699 0.84060 0.86549 0.79413 0.11036 0.03553 0.14550 0.51461 0.25758 0.51461 0.25758 0.50929 0.20275 0.50929 0.20275 0.51149 0.23155 0.51149 0.23155 0.51085 0.22996 0.51085 0.22996 0.51328 0.28198 0.51328 0.28198 0.49532 0.24523 0.49532 0.24523 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 27 28 29 30 31 32 33 34 Cl Cl O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.051372 -0.051372 -0.196944 0.059740 0.059740 -0.421721 -0.421721 0.468022 0.468021 -0.375771 -0.375771 -0.354213 -0.354213 -0.210601 -0.210601 -0.205361 -0.205361 -0.100787 -0.100787 -0.382666 -0.382666 0.354152 0.227811 0.227811 0.287958 0.287959 0.256964 0.256964 0.259192 0.259192 0.204742 0.204742 0.259458 0.259458 0.00000 -1.83499289e-05 -3.11207707e+00 -1.90990484e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -7.9101 -0.0485 7.9103 -169.1911 -121.8433 -147.6138 0.0001 0.0216 0.1598 -22.9750 24.3728 -1.3978 0.0001 0.0216 0.1598 -0.0135 -64.5900 -0.9877 0.0020 -160.1607 -1.3717 -0.0052 -12.2618 -0.4568 -0.1770 -33758.4598 -992.9780 -155.8827 0.1509 -0.7884 0.1115 -2.2471 -1.9217 -3.6642 -4759.5756 -5316.2623 -228.0834 3.2949 -0.4733 0.0448 0 -1791.7850896 5.977E-9 2.363E-5 -17.0813649,18.1205741,-1.0392093,0.000105,0.0160766,0.1188391 C01 [X(C15H12Cl2N4O1)] -0.0000183 -3.1120771 -0.019099 @ 0.000041679 0.000016363 0.000000120 -0.000041683 0.000016372 0.000000226 -0.000000001 -0.000108147 -0.000004257 0.000045760 -0.000018152 -0.000001303 -0.000045758 -0.000018157 0.000000011 -0.000057605 -0.000022751 -0.000002693 0.000057606 -0.000022751 -0.000001735 0.000027988 0.000009784 -0.000001062 -0.000027982 0.000009777 0.000000336 0.000005617 -0.000004594 -0.000000375 -0.000005620 -0.000004585 -0.000000067 -0.000016464 0.000011687 -0.000000506 0.000016470 0.000011690 0.000000246 -0.000029462 -0.000004618 0.000000068 0.000029451 -0.000004620 -0.000000046 -0.000025421 -0.000023820 0.000000084 0.000025426 -0.000023820 -0.000000047 0.000017336 0.000006897 0.000000018 -0.000017325 0.000006902 0.000000047 -0.000030199 0.000026853 0.000003728 0.000030190 0.000026878 -0.000000490 -0.000000001 0.000128627 0.000009542 0.000001332 -0.000006052 -0.000000123 -0.000001331 -0.000006053 -0.000000065 0.000005809 -0.000006050 0.000000252 -0.000005811 -0.000006046 -0.000000006 0.000012288 -0.000005744 -0.000000016 -0.000012288 -0.000005738 -0.000000118 0.000005031 0.000013448 0.000000138 -0.000005031 0.000013454 0.000000146 -0.000001501 -0.000006367 -0.000001233 0.000001498 -0.000006371 0.000000029 -0.000006986 0.000002847 0.000000837 0.000006987 0.000002857 -0.000001684 323.0926999999998 AuxInfo=1/0/N:10,12,11,13,14,16,15,17,20,21,8,9,18,19,22,1,2,4,5,6,7,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,22.1/rA:34ClClO1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s5;;;s8;s9;s8;s9;s10;s11;s12;s13;s1s14s16;s2s15s17;s4s8;s5s9;s3s6s7;s10;s11;s12;s13;s14;s15;s16;s17;s20;s21;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000241322 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H12Cl2N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.0926999999998 0 1 AuxInfo=1/0/N:10,12,11,13,14,16,15,17,20,21,8,9,18,19,22,1,2,4,5,6,7,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,22.1/rA:34ClClO1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s5;;;s8;s9;s8;s9;s10;s11;s12;s13;s1s14s16;s2s15s17;s4s8;s5s9;s3s6s7;s10;s11;s12;s13;s14;s15;s16;s17;s20;s21;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17890.inp" -scrdir="/scratch/" chk=000241322-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 000241322 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 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000024 0.005595 0.001889 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.207762e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1628.1412912803 260 600 260 86 86 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 34 34 34 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 0 0 0 0 0 0 0 0 323.0926999999998 AuxInfo=1/0/N:10,12,11,13,14,16,15,17,20,21,8,9,18,19,22,1,2,4,5,6,7,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,22.1/rA:34ClClO1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s5;;;s8;s9;s8;s9;s10;s11;s12;s13;s1s14s16;s2s15s17;s4s8;s5s9;s3s6s7;s10;s11;s12;s13;s14;s15;s16;s17;s20;s21;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 18.245882 0.000000 9.123070 9.123061 0.000000 6.888360 11.623637 2.812445 0.000000 11.623642 6.888357 2.812444 4.804345 0.000000 8.234168 10.500181 2.366725 1.375787 3.615379 0.000000 10.500187 8.234165 2.366725 3.615381 1.375786 2.326683 0.000000 4.638660 14.043577 5.097091 2.421845 7.220140 3.672209 5.990886 0.000000 14.043581 4.638661 5.097087 7.220139 2.421844 5.990884 3.672208 9.629841 0.000000 4.102155 15.284254 6.461130 3.699003 8.412100 4.801236 7.120069 1.421739 10.790471 0.000000 15.284261 4.102155 6.461128 8.412103 3.699004 7.120071 4.801238 10.790475 1.421740 11.881085 0.000000 4.104538 14.156560 5.037102 2.888711 7.528502 4.264274 6.449141 1.425265 9.945428 2.452631 11.204643 0.000000 14.156561 4.104538 5.037095 7.528496 2.888707 6.449135 4.264270 9.945423 1.425267 11.204635 2.452632 10.060406 0.000000 2.791379 16.507966 7.531898 4.884701 9.672868 6.091033 8.417687 2.464861 12.074375 1.411004 13.204857 2.837828 12.410281 0.000000 16.507972 2.791378 7.531894 9.672868 4.884701 8.417688 6.091034 12.074377 2.464862 13.204855 1.411005 12.410287 2.837828 14.508548 0.000000 2.795901 15.459695 6.340683 4.294568 8.906008 5.669650 7.850177 2.460241 11.316718 2.830426 12.591709 1.406832 11.377607 2.465615 13.780799 0.000000 15.459693 2.795901 6.340673 8.906000 4.294563 7.850168 5.669645 11.316711 2.460241 12.591698 2.830427 11.377604 1.406831 13.780791 2.465616 12.670535 0.000000 1.822381 16.567676 7.457507 5.097324 9.868334 6.429029 8.712700 2.816280 12.290173 2.423934 13.507404 2.428414 12.466476 1.407916 14.751460 1.412293 13.794985 0.000000 16.567677 1.822382 7.457499 9.868329 5.097321 8.712696 6.429026 12.290169 2.816280 13.507397 2.423934 12.466477 2.428413 14.751455 1.407915 13.794988 1.412294 14.861810 0.000000 6.105474 12.793098 4.126322 1.317280 5.917283 2.307274 4.630347 1.467030 8.297994 2.494957 9.408689 2.524572 8.721261 3.797048 10.719899 3.810775 10.113797 4.283114 11.013203 0.000000 12.793104 6.105474 4.126321 5.917284 1.317280 4.630347 2.307274 8.297996 1.467029 9.408686 2.494959 8.721268 2.524572 10.719898 3.797050 10.113806 3.810775 11.013209 4.283114 6.926858 0.000000 9.213985 9.213980 1.244519 2.412058 2.412058 1.421311 1.421312 4.833894 4.833893 6.080348 6.080349 5.124981 5.124976 7.296254 7.296253 6.511903 6.511895 7.456333 7.456329 3.604492 3.604493 0.000000 4.959687 15.361822 6.834972 4.022906 8.476105 4.887328 7.130335 2.186287 10.786384 1.096922 11.783516 3.449681 11.333788 2.168332 13.144963 3.927340 12.736483 3.416841 13.559344 2.709852 9.359178 6.263856 0.000000 15.361832 4.959687 6.834973 8.476111 4.022908 7.130342 4.887332 10.786392 2.186287 11.783520 1.096922 11.333800 3.449681 13.144968 2.168333 12.736496 3.927340 13.559354 3.416841 9.359184 2.709854 6.263860 11.585478 0.000000 4.974270 13.288977 4.180678 2.563437 6.823195 3.879959 5.866703 2.174821 9.212785 3.438854 10.521766 1.094390 9.215566 3.932108 11.670933 2.178464 10.497511 3.428351 11.637990 2.735454 8.070464 4.475180 4.347431 10.738799 0.000000 13.288975 4.974270 4.180668 6.823185 2.563431 5.866692 3.879952 9.212777 2.174821 10.521754 3.438854 9.215562 1.094390 11.670924 3.932108 10.497511 2.178463 11.637986 3.428350 8.070452 2.735453 4.475171 10.738784 4.347432 8.322619 0.000000 2.919570 17.459390 8.555156 5.848792 10.593828 6.985238 9.304731 3.459285 12.975044 2.184669 14.061199 3.931238 13.372804 1.093474 15.388608 3.453044 14.754263 2.176894 15.687231 4.678205 11.592034 8.248230 2.507345 13.943845 5.025554 12.665401 0.000000 17.459397 2.919570 8.555152 10.593830 5.848792 9.304734 6.985239 12.975048 3.459286 14.061200 2.184669 13.372811 3.931238 15.388609 1.093473 14.754273 3.453045 15.687237 2.176894 11.592037 4.678207 8.248231 13.943842 2.507345 12.665411 5.025554 16.239640 0.000000 2.922563 15.679547 6.640196 4.968605 9.336629 6.332284 8.388015 3.455475 11.712667 3.924104 13.035516 2.179203 11.644531 3.451509 14.163752 1.093756 12.883707 2.179361 14.072778 4.700693 10.591867 6.998786 5.020994 13.262420 2.523628 10.705751 4.348701 15.169866 0.000000 15.679544 2.922562 6.640184 9.336619 4.968601 8.388005 6.332279 11.712658 3.455477 13.035503 3.924105 11.644525 2.179203 14.163742 3.451509 12.883704 1.093756 14.072772 2.179362 10.591855 4.700693 6.998777 13.262405 5.020995 10.705748 2.523629 15.169855 4.348702 13.006047 0.000000 6.665459 12.965043 4.765655 2.130310 6.091005 2.572151 4.731319 2.202409 8.373661 2.677143 9.364448 3.496470 8.967222 4.086124 10.725213 4.661803 10.373459 4.872854 11.156733 1.110204 6.941204 3.990014 2.419831 9.185745 3.831311 8.431284 4.776320 11.527349 5.632616 10.948815 0.000000 12.965050 6.665460 4.765656 6.091009 2.130311 4.731322 2.572153 8.373666 2.202408 9.364447 2.677146 8.967230 3.496470 10.725214 4.086128 10.373470 4.661803 11.156739 4.872855 6.941207 1.110203 3.990016 9.185740 2.419835 8.431298 3.831310 11.527348 4.776324 10.948828 5.632617 6.777646 0.000000 8.633955 10.673975 3.273428 2.097405 3.843249 1.032695 2.467636 3.995607 6.062463 4.892111 7.041399 4.858010 6.731885 6.265934 8.401343 6.233918 8.137221 6.811659 8.858998 2.530142 4.621158 2.138261 4.743896 6.893113 4.657694 6.297666 7.051565 9.207728 7.004834 8.783200 2.324069 4.475789 0.000000 10.673978 8.633958 3.273428 3.843250 2.097406 2.467636 1.032696 6.062463 3.995609 7.041394 4.892116 6.731890 4.858009 8.401339 6.265940 8.137228 6.233917 8.859001 6.811661 4.621157 2.530144 2.138262 6.893103 4.743904 6.297676 4.657689 9.207723 7.051572 8.783209 7.004833 4.475784 2.324073 2.158769 0.000000 C15H12Cl2N4O 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 0 0 0 0 0 0 0 0 323.0926999999998 AuxInfo=1/0/N:10,12,11,13,14,16,15,17,20,21,8,9,18,19,22,1,2,4,5,6,7,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,22.1/rA:34ClClO1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s5;;;s8;s9;s8;s9;s10;s11;s12;s13;s1s14s16;s2s15s17;s4s8;s5s9;s3s6s7;s10;s11;s12;s13;s14;s15;s16;s17;s20;s21;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3677563 0.0413687 0.0401542 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= 13530 NPrTT= 68392 LenC2= 9120 LenP2D= 28531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 7.75D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 218 218 218 218 218 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1791.38581413415 -1791.05503508930 0.330779044846 -1791.64989092546 -0.594855836157 -1791.72797804075 -0.078087115287 -1791.77115164100 -0.043173600250 -1791.78306756278 -0.011915921782 -1791.78484389964 -0.001776336866 -1791.78494587978 -0.000101980132 -1791.78498935530 -0.000043475527 -1791.78508885625 -0.000099500945 -1791.78508660427 0.000002251978 -1791.78508945952 -0.000002855247 -1791.78508945396 0.000000005560 -1791.78508953163 -0.000000077669 -1791.78508953823 -0.000000006608 -1791.78508953899 -0.000000000755 -1791.78508953903 -0.000000000037 -1791.78508953906 -0.000000000036 -1791.78508954 18 1.785076609780e+03 -7.472658859909e+03 2.267655869309e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754037. IVT= 224962 IEndB= 224962 NGot= 939524096 MDV= 363659720 LenX= 363659720 LenY= 363591679 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= 33930 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584539512. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 1.78D+03 3.52D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 5.34D+02 8.31D+00. 102 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.86D+00 1.82D-01. 102 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 2.06D-03 5.90D-03. 96 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 3.41D-07 8.11D-05. 25 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 4.14D-11 7.72D-07. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 3.93D-15 6.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.99D-14 Solved reduced A of dimension 531 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 606.708 0.000 204.886 -0.013 0.028 78.407 972.385 0.000 446.339 -0.065 0.092 113.780 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2254.200S 2018-01-16T09:55:07.000+01:00 -100.70819 -100.70819 -18.74969 -14.08417 -14.08417 -14.06048 -14.06048 -10.04834 -9.97603 -9.97603 -9.95913 -9.95913 -9.93799 -9.93799 -9.93088 -9.93088 -9.93027 -9.93027 -9.92804 -9.92804 -9.92262 -9.92262 -9.18720 -9.18720 -7.01292 -7.01292 -6.99934 -6.99933 -6.99885 -6.99885 -0.99921 -0.95422 -0.93521 -0.82674 -0.81900 -0.81342 -0.78627 -0.76959 -0.75581 -0.69966 -0.69940 -0.69703 -0.68281 -0.62158 -0.59332 -0.58242 -0.57330 -0.57221 -0.55896 -0.54790 -0.52375 -0.50256 -0.48504 -0.46964 -0.46505 -0.42913 -0.42906 -0.42672 -0.41931 -0.41836 -0.39763 -0.39543 -0.39500 -0.39361 -0.38541 -0.37011 -0.36524 -0.35690 -0.33911 -0.33822 -0.33397 -0.32685 -0.32673 -0.30459 -0.29587 -0.27357 -0.27357 -0.25514 -0.25338 -0.25180 -0.25060 -0.24780 -0.24779 -0.22882 -0.21199 -0.20053 -0.10185 -0.08744 -0.05749 -0.05729 -0.02151 -0.01896 -0.01868 -0.01264 -0.00054 0.00412 0.04824 0.05943 0.08782 0.08794 0.09368 0.09535 0.10030 0.10445 0.12282 0.13084 0.14113 0.14129 0.14579 0.14671 0.16023 0.16177 0.17669 0.18775 0.20517 0.20624 0.21360 0.22113 0.22594 0.23100 0.24270 0.24796 0.26601 0.27082 0.27762 0.28401 0.28403 0.29036 0.29533 0.29960 0.30435 0.31720 0.31839 0.32528 0.33411 0.34115 0.34149 0.34543 0.34745 0.35362 0.35695 0.36149 0.36544 0.37279 0.37789 0.38009 0.38056 0.38567 0.39113 0.39777 0.39994 0.40430 0.40885 0.40997 0.41209 0.41548 0.41898 0.44956 0.45469 0.47848 0.48116 0.48638 0.49578 0.49816 0.50226 0.50885 0.51261 0.51867 0.53333 0.53429 0.57971 0.59459 0.60463 0.60597 0.60651 0.61345 0.61726 0.62808 0.63030 0.64795 0.65401 0.66681 0.66976 0.68309 0.68310 0.69975 0.70324 0.73275 0.73373 0.74963 0.77715 0.77875 0.78118 0.79186 0.80349 0.83239 0.86213 0.87057 0.87967 0.92430 0.93346 0.93610 0.94399 0.94721 0.97304 0.98475 1.00432 1.02324 1.03343 1.04745 1.04760 1.05611 1.06836 1.07936 1.10231 1.14587 1.16096 1.18029 1.20878 1.22383 1.24231 1.28241 1.30806 1.35383 1.35953 1.43682 1.43908 1.50553 1.54675 1.64750 5.86959 5.86960 5.90110 5.90121 5.90416 5.90418 8.79844 8.79957 22.25316 22.25612 22.34373 22.48000 22.48013 22.55132 22.55191 22.56735 22.56845 22.63929 22.64205 22.68478 22.68586 22.75706 22.75740 31.39726 31.40448 31.50306 31.53155 41.52658 217.69972 217.70102 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 27 28 29 30 31 32 33 34 Cl Cl O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.051372 -0.051372 -0.196944 0.059740 0.059739 -0.421721 -0.421721 0.468022 0.468021 -0.375770 -0.375771 -0.354213 -0.354213 -0.210601 -0.210601 -0.205361 -0.205361 -0.100787 -0.100786 -0.382666 -0.382666 0.354152 0.227811 0.227811 0.287958 0.287958 0.256964 0.256964 0.259192 0.259192 0.204742 0.204743 0.259458 0.259458 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 18 19 20 21 22 Cl Cl O N N N N C C C C C C C C C C C C C C C -0.051372 -0.051372 -0.196944 0.059740 0.059739 -0.162263 -0.162264 0.468022 0.468021 -0.147959 -0.147959 -0.066255 -0.066254 0.046363 0.046363 0.053831 0.053831 -0.100787 -0.100786 -0.177924 -0.177923 0.354152 0.00000 -1.13609388e-05 3.11213491e+00 2.12892809e-03 6.06708340e+02 -2.06825876e-05 2.04885933e+02 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