Gaussian 09 GINC-KIMIK2068 CBGUSER 000252563 EM64L-G09RevD.01 15-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 159.5487 0 1 AuxInfo=1/0/N:11,7,5,6,8,9,4,3,10,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:22ClOC3CC3C3CC3C3C3CHHHHHHHHHHH/rB:;;s2s3;s3;s3;s2;s5;s6;s1s8s9;s7;s4;s4;s5;s6;s7;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17256.inp" -scrdir="/scratch/" chk=000252563.chk nprocshared=4 mem=3GB #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 000252563 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 11 11 11 10 4 7 4 5 6 12 13 8 14 9 15 11 16 17 10 18 10 19 20 21 22 1.7279 1.4482 1.4521 1.506 1.4035 1.4035 1.1055 1.1055 1.3973 1.09 1.3973 1.09 1.5186 1.1037 1.1037 1.3965 1.0894 1.3965 1.0894 1.0943 1.0989 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 2 2 2 3 3 12 3 3 8 3 3 9 2 2 2 11 11 16 5 5 10 6 6 10 1 1 8 7 7 7 20 20 21 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 7 5 6 6 3 12 13 12 13 13 8 14 14 9 15 15 11 16 17 16 17 17 10 18 18 10 19 19 8 9 9 20 21 22 21 22 22 113.4145 120.0038 120.0026 119.9911 104.2579 109.2126 109.2121 112.4332 112.4313 109.1305 120.2879 120.0099 119.6989 120.288 120.0091 119.6996 103.5961 109.0383 109.038 112.4834 112.4835 109.9372 118.6279 120.7114 120.66 118.6279 120.7114 120.6601 118.9156 118.9157 122.1687 111.6572 110.9682 110.9682 108.3773 108.3773 106.2934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 14 14 3 3 15 15 2 2 2 16 16 16 17 17 17 5 5 18 18 6 6 19 19 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 4 4 4 7 7 7 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 3 12 13 11 16 17 2 12 13 2 12 13 8 14 8 14 9 15 9 15 10 18 10 18 10 19 10 19 20 21 22 20 21 22 20 21 22 1 9 1 9 1 8 1 8 179.9983 59.633 -59.6389 -179.998 -60.0202 60.0241 -89.7524 28.4274 152.0693 89.6796 -152.1406 -28.4986 -179.5642 1.097 1.0037 -178.3351 179.5646 -1.0978 -1.0032 178.3343 -0.3267 179.9683 179.0142 -0.6908 0.3258 -179.9689 -179.0138 0.6915 -179.9986 -58.9711 58.9738 62.4004 -176.5721 -58.6271 -62.398 58.6295 176.5744 179.7358 -0.3628 -0.559 179.3423 -179.7354 0.3633 0.5591 -179.3422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 132 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21173 LenC2= 3921 LenP2D= 13371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.91D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00520 0.00687 0.01002 0.01054 0.01499 0.02067 0.02080 0.02092 0.02110 0.02129 0.02130 0.02133 0.02136 0.05366 0.05717 0.05717 0.05921 0.06429 0.07383 0.11114 0.11307 0.13557 0.13831 0.14875 0.15999 0.16000 0.16000 0.16004 0.16023 0.16100 0.16627 0.22000 0.22024 0.23078 0.23864 0.24995 0.25000 0.26309 0.28471 0.30797 0.32330 0.33078 0.33092 0.33275 0.33291 0.33806 0.33987 0.34453 0.34807 0.34817 0.34884 0.34938 0.38206 0.40527 0.41739 0.41805 0.45270 0.45752 0.46183 0.49021 RFO step: Lambda=-3.26031730D-06. 1 2 3 0.00191650 0.00000184 0.00000000 0.00000120 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.44748 2.79000 2.78499 2.85720 2.67776 2.67777 2.10345 2.10345 2.66855 2.07137 2.66854 2.07137 2.88820 2.10494 2.10493 2.66164 2.06730 2.66165 2.06731 2.08914 2.08535 2.08534 1.94845 2.10569 2.10565 2.07169 1.89240 1.91004 1.91001 1.93382 1.93384 1.88364 2.11418 2.08887 2.08010 2.11418 2.08885 2.08011 1.87411 1.91590 1.91590 1.93871 1.93873 1.88075 2.06986 2.11152 2.10180 2.06986 2.11152 2.10180 2.07829 2.07830 2.12659 1.92798 1.92727 1.92726 1.89579 1.89580 1.88880 -3.14143 1.03055 -1.03022 -3.14142 -1.03196 1.03228 -1.56179 0.53465 2.62499 1.56049 -2.62626 -0.53593 3.12073 -0.01170 -0.00191 -3.13435 -3.12073 0.01171 0.00192 3.13436 0.00131 -3.14069 3.13379 -0.00821 -0.00133 3.14069 -3.13381 0.00820 3.14157 -1.04416 1.04412 1.04656 -3.13917 -1.05089 -1.04659 1.05087 3.13914 3.13930 -0.00070 -0.00188 3.14130 -3.13930 0.00071 0.00188 -3.14130 0.00055 0.00030 -0.00011 -0.00005 -0.00012 -0.00012 -0.00008 -0.00008 0.00037 -0.00003 0.00037 -0.00003 -0.00020 -0.00006 -0.00006 -0.00016 -0.00018 -0.00016 -0.00018 -0.00007 -0.00002 -0.00002 0.00048 -0.00008 -0.00008 0.00016 -0.00022 0.00005 0.00005 0.00006 0.00006 -0.00001 -0.00006 -0.00006 0.00012 -0.00006 -0.00006 0.00012 -0.00006 0.00004 0.00004 -0.00004 -0.00004 0.00006 -0.00019 0.00009 0.00010 -0.00019 0.00009 0.00010 -0.00016 -0.00016 0.00033 0.00010 0.00002 0.00002 -0.00005 -0.00005 -0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00006 0.00006 0.00000 -0.00003 0.00004 0.00000 -0.00004 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00218 0.00028 -0.00001 -0.00031 -0.00010 -0.00010 -0.00009 -0.00009 -0.00011 -0.00003 -0.00011 -0.00003 0.00014 -0.00001 -0.00001 -0.00062 -0.00018 -0.00062 -0.00018 0.00007 -0.00023 -0.00023 -0.00049 0.00001 0.00001 -0.00003 0.00027 -0.00048 -0.00048 0.00030 0.00030 0.00007 0.00016 0.00001 -0.00017 0.00016 0.00001 -0.00017 0.00073 -0.00019 -0.00020 -0.00001 -0.00001 -0.00033 -0.00078 0.00034 0.00044 -0.00078 0.00034 0.00044 -0.00063 -0.00063 0.00127 -0.00023 0.00007 0.00007 -0.00009 -0.00009 0.00029 0.00001 -0.00023 0.00025 0.00001 0.00033 -0.00031 0.00010 -0.00014 0.00033 -0.00010 -0.00033 0.00014 -0.00036 -0.00034 -0.00017 -0.00014 0.00036 0.00034 0.00017 0.00014 -0.00001 0.00002 -0.00004 0.00000 0.00001 -0.00002 0.00004 0.00000 0.00000 -0.00022 0.00022 -0.00022 -0.00044 0.00000 0.00021 -0.00001 0.00043 0.00022 0.00020 0.00019 0.00016 -0.00022 -0.00020 -0.00019 -0.00016 0.00139 0.00076 -0.00036 -0.00010 -0.00014 -0.00014 -0.00017 -0.00017 0.00096 -0.00004 0.00096 -0.00004 -0.00084 -0.00011 -0.00011 -0.00001 -0.00042 -0.00001 -0.00042 -0.00025 0.00013 0.00013 0.00183 -0.00038 -0.00038 0.00075 -0.00132 0.00039 0.00039 0.00015 0.00014 0.00028 -0.00031 -0.00044 0.00074 -0.00031 -0.00044 0.00075 -0.00103 0.00043 0.00043 -0.00041 -0.00041 0.00101 -0.00053 0.00026 0.00027 -0.00053 0.00026 0.00027 -0.00046 -0.00046 0.00091 0.00051 0.00010 0.00010 -0.00011 -0.00011 -0.00052 0.00002 0.00041 -0.00038 0.00000 -0.00087 0.00088 0.00003 -0.00024 0.00030 -0.00003 -0.00030 0.00024 0.00040 0.00035 0.00047 0.00042 -0.00040 -0.00036 -0.00047 -0.00043 -0.00007 -0.00022 -0.00003 -0.00018 0.00007 0.00022 0.00003 0.00018 0.00000 0.00026 -0.00026 0.00036 0.00062 0.00010 -0.00037 -0.00010 -0.00063 -0.00043 -0.00035 -0.00028 -0.00020 0.00043 0.00035 0.00028 0.00020 0.00356 0.00104 -0.00037 -0.00042 -0.00025 -0.00025 -0.00026 -0.00026 0.00085 -0.00007 0.00085 -0.00007 -0.00070 -0.00012 -0.00012 -0.00062 -0.00060 -0.00062 -0.00059 -0.00018 -0.00009 -0.00009 0.00134 -0.00036 -0.00036 0.00072 -0.00105 -0.00009 -0.00009 0.00044 0.00044 0.00034 -0.00014 -0.00043 0.00058 -0.00014 -0.00043 0.00058 -0.00030 0.00023 0.00023 -0.00042 -0.00042 0.00068 -0.00131 0.00060 0.00071 -0.00131 0.00060 0.00071 -0.00109 -0.00109 0.00218 0.00028 0.00017 0.00017 -0.00020 -0.00020 -0.00024 0.00003 0.00018 -0.00013 0.00001 -0.00054 0.00057 0.00013 -0.00038 0.00063 -0.00013 -0.00063 0.00037 0.00004 0.00002 0.00030 0.00028 -0.00004 -0.00002 -0.00030 -0.00028 -0.00008 -0.00020 -0.00007 -0.00018 0.00008 0.00020 0.00007 0.00018 0.00000 0.00004 -0.00004 0.00014 0.00019 0.00010 -0.00016 -0.00012 -0.00020 -0.00021 -0.00015 -0.00009 -0.00004 0.00021 0.00015 0.00009 0.00004 3.45104 2.79104 2.78462 2.85678 2.67751 2.67753 2.10318 2.10318 2.66940 2.07130 2.66939 2.07130 2.88750 2.10482 2.10482 2.66101 2.06671 2.66102 2.06671 2.08895 2.08526 2.08525 1.94979 2.10533 2.10529 2.07241 1.89136 1.90995 1.90992 1.93427 1.93428 1.88398 2.11404 2.08844 2.08068 2.11404 2.08842 2.08069 1.87381 1.91613 1.91613 1.93828 1.93830 1.88143 2.06856 2.11212 2.10251 2.06855 2.11212 2.10251 2.07720 2.07721 2.12877 1.92826 1.92744 1.92742 1.89559 1.89560 1.88856 -3.14140 1.03073 -1.03035 -3.14140 -1.03250 1.03286 -1.56166 0.53428 2.62562 1.56036 -2.62689 -0.53555 3.12077 -0.01169 -0.00161 -3.13407 -3.12077 0.01170 0.00162 3.13408 0.00123 -3.14089 3.13373 -0.00839 -0.00125 3.14088 -3.13375 0.00838 3.14157 -1.04412 1.04407 1.04671 -3.13898 -1.05079 -1.04675 1.05075 3.13894 3.13910 -0.00085 -0.00197 3.14126 -3.13909 0.00086 0.00197 -3.14126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000553 0.000123 0.006264 0.001917 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.555585e-06 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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 11 11 11 10 4 7 4 5 6 12 13 8 14 9 15 11 16 17 10 18 10 19 20 21 22 1.8243 1.4764 1.4738 1.512 1.417 1.417 1.1131 1.1131 1.4121 1.0961 1.4121 1.0961 1.5284 1.1139 1.1139 1.4085 1.094 1.4085 1.094 1.1055 1.1035 1.1035 -DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 4 4 4 5 2 2 2 3 3 12 3 3 8 3 3 9 2 2 2 11 11 16 5 5 10 6 6 10 1 1 8 7 7 7 20 20 21 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 7 5 6 6 3 12 13 12 13 13 8 14 14 9 15 15 11 16 17 16 17 17 10 18 18 10 19 19 8 9 9 20 21 22 21 22 22 111.6382 120.6471 120.6448 118.6991 108.4268 109.4371 109.4354 110.8 110.8008 107.9246 121.1335 119.6833 119.1811 121.1339 119.6825 119.1816 107.3784 109.7729 109.7731 111.0797 111.0808 107.7589 118.5945 120.9813 120.4242 118.5941 120.9814 120.4245 119.0773 119.0779 121.8448 110.4652 110.4247 110.4236 108.6207 108.6212 108.2203 -DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-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 7 7 7 4 4 4 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 14 14 3 3 15 15 2 2 2 16 16 16 17 17 17 5 5 18 18 6 6 19 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 4 4 4 7 7 7 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 3 12 13 11 16 17 2 12 13 2 12 13 8 14 8 14 9 15 9 15 10 18 10 18 10 19 10 19 20 21 22 20 21 22 20 21 22 1 9 1 9 1 8 1 -179.9905 59.0461 -59.0271 -179.9898 -59.1267 59.1455 -89.4838 30.6333 150.4006 89.4093 -150.4735 -30.7062 178.8048 -0.6705 -0.1095 -179.5849 -178.8045 0.6712 0.1099 179.5856 0.0752 -179.9483 179.5532 -0.4703 -0.076 179.9482 -179.5542 0.4699 179.9987 -59.826 59.8234 59.9635 -179.8612 -60.2117 -59.9652 60.2101 179.8596 179.8689 -0.0403 -0.1077 179.9831 -179.8685 0.0406 0.1075 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 159.5487 AuxInfo=1/0/N:11,7,5,6,8,9,4,3,10,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:22ClOC3CC3C3CC3C3C3CHHHHHHHHHHH/rB:;;s2s3;s3;s3;s2;s5;s6;s1s8s9;s7;s4;s4;s5;s6;s7;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.524027 0.000000 4.502081 2.332304 0.000000 6.008061 1.448203 1.506004 0.000000 3.989964 3.163719 1.403466 2.520245 0.000000 3.989964 3.163020 1.403467 2.520231 2.430766 0.000000 7.973912 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74381 1.22405 0.97424 1.01014 1.08589 0.92521 1.78530 1.80359 1.80018 0.22821 0.22692 0.22774 0.70728 0.93795 0.88861 0.57465 0.95592 0.91848 1.13241 0.85932 0.94737 0.90828 0.96753 1.35659 1.09171 0.17944 0.47689 0.33972 1.17436 0.81394 0.75897 0.37333 0.89192 0.92139 0.78916 -0.12621 -0.25854 0.15056 1.17436 0.81411 0.74372 0.67731 0.84786 0.96699 0.80077 0.06938 0.25223 0.08944 1.17438 0.81403 0.75591 0.53393 0.90651 0.93990 0.77643 0.09089 0.15755 0.22750 1.17438 0.81403 0.75591 0.53392 0.90651 0.93988 0.77644 0.09090 0.15734 0.22755 1.17441 0.81425 0.75094 0.57867 0.71181 0.95639 0.92431 0.01784 0.17605 0.09828 1.17435 0.81407 0.75298 0.50008 0.91225 0.92708 0.79353 0.05354 0.07926 0.21017 1.17435 0.81407 0.75298 0.50008 0.91223 0.92713 0.79350 0.05342 0.07950 0.21006 1.17439 0.81398 0.75654 0.59978 0.79529 0.96893 0.83077 -0.03020 0.01062 0.21804 1.17421 0.81433 0.72852 0.67065 0.91895 0.93700 0.87164 0.19904 0.23902 0.13235 0.51775 0.28892 0.51775 0.28892 0.51770 0.24102 0.51770 0.24101 0.51894 0.29455 0.51894 0.29455 0.51447 0.23089 0.51447 0.23089 0.51309 0.28520 0.51030 0.25744 0.51030 0.25744 -2.5328 0.0022 -1.7846 3.0984 -72.1505 -65.4178 -74.1792 -0.0012 2.4221 0.0054 -1.5680 5.1647 -3.5967 -0.0012 2.4221 0.0054 -109.2560 0.0270 -17.3436 -9.4292 0.0220 -12.6576 -24.8322 0.0047 -7.0633 0.0118 -3518.7254 -309.3397 -316.5932 0.1156 -100.7355 0.0741 0.0690 -94.7878 0.0588 -627.4045 -649.6880 -111.2645 0.0375 -23.6740 0.0417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.5487 AuxInfo=1/0/N:11,7,5,6,8,9,4,3,10,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:22ClOC3CC3C3CC3C3C3CHHHHHHHHHHH/rB:;;s2s3;s3;s3;s2;s5;s6;s1s8s9;s7;s4;s4;s5;s6;s7;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.752124 0.000000 4.643319 2.424255 0.000000 6.155122 1.476403 1.511965 0.000000 4.106060 3.273009 1.417010 2.545230 0.000000 4.106063 3.272306 1.417016 2.545207 2.438094 0.000000 8.213844 1.473754 3.755417 2.440570 4.589463 4.588798 0.000000 2.794550 4.504678 2.463989 3.848492 1.412138 2.827807 5.898599 0.000000 2.794564 4.504157 2.463993 3.848474 2.827814 1.412133 5.898071 2.461917 0.000000 1.824330 4.984017 2.818990 4.330806 2.425244 2.425240 6.430644 1.408477 1.408483 0.000000 8.945525 2.419378 4.839036 3.760098 5.557288 5.556434 1.528370 6.752404 6.751688 7.254643 0.000000 6.638638 2.124262 2.172621 1.113096 2.701938 3.419199 2.685610 4.093203 4.603005 4.844531 4.079912 0.000000 6.638642 2.124241 2.172632 1.113097 3.418988 2.702218 2.685432 4.602846 4.093387 4.844534 4.079906 1.800167 0.000000 4.963617 3.363430 2.178927 2.752718 1.096122 3.433662 4.479679 2.169106 3.923906 3.417628 5.430377 2.500725 3.751230 0.000000 4.963631 3.362199 2.178923 2.752662 3.433655 1.096121 4.478451 3.923898 2.169106 3.417630 5.428811 3.751555 2.501239 4.342953 0.000000 8.592841 2.126820 4.076489 2.691051 4.688611 5.134701 1.113885 6.071733 6.425790 6.797783 2.191179 2.453226 3.042402 4.339365 5.160978 0.000000 8.592667 2.126823 4.076481 2.691205 5.135173 4.687981 1.113884 6.426105 6.071162 6.797646 2.191193 3.042901 2.453199 5.161905 4.338226 1.799543 0.000000 2.922510 5.324517 3.458145 4.730444 2.186628 3.921742 6.669664 1.093970 3.449505 2.177412 7.461447 4.803355 5.558581 2.509792 5.017816 6.732151 7.289920 0.000000 2.922537 5.323740 3.458151 4.730419 3.921750 2.186625 6.668840 3.449507 1.093971 2.177422 7.460304 5.558814 4.803628 5.017825 2.509796 7.289379 6.731297 4.347148 0.000000 10.027584 3.392774 5.810510 4.600135 6.543264 6.542452 2.177069 7.786047 7.785352 8.316134 1.105524 4.788193 4.788133 6.342588 6.341086 2.537126 2.537153 8.480494 8.479368 0.000000 8.785849 2.669304 4.946620 4.053462 5.788985 5.398406 2.175046 6.860203 6.530700 7.164008 1.103519 4.625357 4.263303 5.853874 5.146293 3.107152 2.537090 7.639459 7.111275 1.794160 0.000000 8.785972 2.669265 4.946581 4.053320 5.399353 5.788107 2.175030 6.531558 6.859506 7.164091 1.103516 4.263031 4.625227 5.148035 5.852291 2.537066 3.107149 7.112642 7.638334 1.794164 1.788019 0.000000 3.0479545 0.3242210 0.3188894 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= 135 135 135 135 135 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21173 LenC2= 3893 LenP2D= 13216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 8.81D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 135 135 135 135 135 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -883.942251905709 -883.994416683048 -0.052164777339 -884.138798549947 -0.144381866899 -884.145163784829 -0.006365234883 -884.161408115283 -0.016244330454 -884.161819944582 -0.000411829298 -884.161849470069 -0.000029525488 -884.161854698080 -0.000005228010 -884.161954036772 -0.000099338692 -884.161954247555 -0.000000210784 -884.161954226690 0.000000020865 -884.161954306818 -0.000000080128 -884.161954307610 -0.000000000792 -884.161954307749 -0.000000000139 -884.161954307752 -0.000000000003 -884.161954307761 -0.000000000009 -884.161954308 16 8.812719336402e+02 -3.366640627868e+03 9.583943416810e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.96493824e-01 8.53539080e-04 -7.02098257e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.043060675 -0.000018647 0.015083125 0.001576105 -0.000012571 0.010429710 -0.008150607 0.000022790 -0.013672767 0.004344999 -0.000007702 0.003641980 -0.002779645 0.003751169 -0.001453523 -0.002781267 -0.003750868 -0.001456163 0.002787566 -0.000013419 0.008868492 0.000223719 0.007607108 0.001334079 0.000215967 -0.007611635 0.001322458 -0.020316310 0.000011633 -0.007298277 -0.006123133 -0.000003289 0.003588634 0.001422756 0.002911753 -0.004790064 0.001417015 -0.002898625 -0.004797078 -0.001876735 0.003035355 -0.001471212 -0.001876862 -0.003031622 -0.001475513 -0.005236030 0.003135555 -0.003713594 -0.005236402 -0.003126287 -0.003722088 0.002362049 0.002208520 0.000787716 0.002361004 -0.002211187 0.000784925 -0.007554599 0.000000309 -0.000358699 0.001079948 -0.004068368 -0.000821179 0.001079786 0.004070028 -0.000810965 0.043060675 0.007347919 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -884.170277883800 -884.170330906248 -0.000053022447 -884.170325194596 0.000005711652 -884.170334794443 -0.000009599847 -884.170385397322 -0.000050602879 -884.170385378951 0.000000018372 -884.170385490500 -0.000000111549 -884.170385654487 -0.000000163987 -884.170385658741 -0.000000004254 -884.170385658847 -0.000000000106 -884.170385658877 -0.000000000030 -884.170385658872 0.000000000005 -884.170385659 12 8.806913090523e+02 -3.339704254418e+03 9.452515510368e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 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 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 -100.701688 -18.760474 -9.969025 -9.950038 -9.943691 -9.923592 -9.921915 -9.921896 -9.919503 -9.919478 -9.886365 -9.180745 -7.006451 -6.992822 -6.992447 -0.927649 -0.810219 -0.764893 -0.703424 -0.691258 -0.670463 -0.605028 -0.565510 -0.546701 -0.531651 -0.462783 -0.440829 -0.438309 -0.419145 -0.414487 -0.390317 -0.389071 -0.366988 -0.351496 -0.347343 -0.337736 -0.319756 -0.313714 -0.308095 -0.287628 -0.267642 -0.266650 -0.240117 -0.220759 -0.204228 -0.052869 -0.050302 -0.013447 0.057404 0.089695 0.089972 0.097567 0.106243 0.112126 0.140212 0.144165 0.151738 0.153611 0.156477 0.171296 0.175464 0.177641 0.186272 0.195949 0.210044 0.210305 0.269136 0.272461 0.273327 0.279628 0.291661 0.298151 0.303548 0.313074 0.324027 0.332246 0.333007 0.347147 0.360677 0.363401 0.376566 0.378601 0.396135 0.399522 0.413743 0.420688 0.439898 0.445676 0.473731 0.504172 0.515546 0.525629 0.579905 0.617261 0.627517 0.631523 0.687735 0.704411 0.713116 0.739219 0.786095 0.799185 0.851088 0.862810 0.879896 0.900107 0.916815 0.947328 0.948145 0.963623 0.985296 1.010273 1.042728 1.058077 1.081293 1.082467 1.135902 1.147706 1.168589 1.200521 1.247344 1.316003 1.322559 1.448793 1.742146 5.876001 5.906800 5.911130 8.803405 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22402 0.97454 1.01047 1.08732 0.92833 1.78370 1.80333 1.80055 0.22882 0.22726 0.22802 0.68052 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0.26141 0.50865 0.26141 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 Cl O C C C C C C C C C H H H H H H H H H H H -0.061154 -0.269866 0.487662 -0.414275 -0.371952 -0.371798 -0.198851 -0.214134 -0.214152 -0.095095 -0.675928 0.191292 0.191279 0.238286 0.238298 0.184867 0.184878 0.254578 0.254577 0.201616 0.229934 0.229937 0.00000 -1.11824447e+00 8.88596361e-04 -7.72341582e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8423 0.0023 -1.9631 3.4543 -73.0413 -65.3045 -74.9497 -0.0003 2.3376 0.0064 -1.9428 5.7940 -3.8512 -0.0003 2.3376 0.0064 -136.0106 0.0280 -16.2491 -11.9701 0.0218 -12.8976 -28.4619 0.0046 -6.9224 0.0128 -3815.9961 -310.5662 -292.3048 0.1179 -78.3205 0.0632 0.0573 -69.1542 0.0415 -674.0413 -700.1265 -107.9291 0.0394 -17.0807 0.0333 0 -884.1703857 4.44E-9 2.524E-4 -1.4444393,4.3076922,-2.863253,-0.0001993,1.7379465,0.0047213 C01 [X(C9H11Cl1O1)] -1.1182445 0.0008886 -0.7723416 @ 0.000529609 -0.000000224 0.000160689 -0.000307968 -0.000000104 0.000064598 0.000196051 -0.000000549 0.000161881 0.000304667 0.000000701 -0.000423241 -0.000428741 -0.000028290 -0.000138724 -0.000428514 0.000028653 -0.000138567 -0.000002626 0.000000050 0.000119358 0.000753707 0.000191034 0.000246101 0.000753331 -0.000191789 0.000245959 -0.001164277 0.000000498 -0.000364468 0.000036535 0.000000440 -0.000310374 0.000003300 -0.000061992 0.000057287 0.000003242 0.000061611 0.000057410 -0.000057190 -0.000067732 -0.000006228 -0.000057291 0.000067612 -0.000005752 -0.000000889 -0.000001875 0.000102480 -0.000000503 0.000001456 0.000102726 -0.000087386 -0.000149745 -0.000026764 -0.000087346 0.000149772 -0.000026179 0.000055594 0.000000019 0.000080043 -0.000006750 0.000033614 0.000020920 -0.000006556 -0.000033162 0.000020846 159.5487 AuxInfo=1/0/N:11,7,5,6,8,9,4,3,10,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:22ClOC3CC3C3CC3C3C3CHHHHHHHHHHH/rB:;;s2s3;s3;s3;s2;s5;s6;s1s8s9;s7;s4;s4;s5;s6;s7;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000252563 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H11ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 159.5487 0 1 AuxInfo=1/0/N:11,7,5,6,8,9,4,3,10,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:22ClOC3CC3C3CC3C3C3CHHHHHHHHHHH/rB:;;s2s3;s3;s3;s2;s5;s6;s1s8s9;s7;s4;s4;s5;s6;s7;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17627.inp" -scrdir="/scratch/" chk=000252563-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000252563 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001159 0.000256 0.008655 0.002103 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.344665e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 629.5909985304 140 320 140 45 45 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 22 22 22 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 0 159.5487 AuxInfo=1/0/N:11,7,5,6,8,9,4,3,10,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:22ClOC3CC3C3CC3C3C3CHHHHHHHHHHH/rB:;;s2s3;s3;s3;s2;s5;s6;s1s8s9;s7;s4;s4;s5;s6;s7;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.752124 0.000000 4.643319 2.424255 0.000000 6.155122 1.476403 1.511965 0.000000 4.106060 3.273009 1.417010 2.545230 0.000000 4.106063 3.272305 1.417016 2.545206 2.438094 0.000000 8.213844 1.473754 3.755417 2.440570 4.589463 4.588797 0.000000 2.794550 4.504679 2.463989 3.848492 1.412139 2.827808 5.898599 0.000000 2.794564 4.504158 2.463993 3.848474 2.827814 1.412134 5.898071 2.461918 0.000000 1.824330 4.984018 2.818990 4.330806 2.425244 2.425241 6.430644 1.408477 1.408484 0.000000 8.945525 2.419378 4.839036 3.760098 5.557288 5.556434 1.528371 6.752405 6.751689 7.254644 0.000000 6.638638 2.124262 2.172621 1.113097 2.701938 3.419198 2.685610 4.093204 4.603005 4.844531 4.079912 0.000000 6.638642 2.124241 2.172632 1.113097 3.418988 2.702218 2.685432 4.602847 4.093387 4.844535 4.079906 1.800167 0.000000 4.963618 3.363430 2.178928 2.752718 1.096123 3.433662 4.479679 2.169107 3.923907 3.417629 5.430377 2.500725 3.751231 0.000000 4.963631 3.362199 2.178923 2.752662 3.433655 1.096122 4.478451 3.923899 2.169106 3.417630 5.428811 3.751555 2.501240 4.342953 0.000000 8.592841 2.126821 4.076489 2.691051 4.688611 5.134701 1.113885 6.071734 6.425791 6.797784 2.191179 2.453226 3.042402 4.339365 5.160978 0.000000 8.592667 2.126823 4.076481 2.691205 5.135172 4.687981 1.113883 6.426106 6.071163 6.797646 2.191193 3.042901 2.453199 5.161905 4.338226 1.799543 0.000000 2.922511 5.324517 3.458145 4.730444 2.186628 3.921742 6.669664 1.093969 3.449505 2.177412 7.461448 4.803355 5.558582 2.509792 5.017816 6.732151 7.289920 0.000000 2.922536 5.323740 3.458151 4.730419 3.921750 2.186626 6.668840 3.449507 1.093971 2.177423 7.460305 5.558815 4.803629 5.017826 2.509797 7.289380 6.731298 4.347148 0.000000 10.027583 3.392774 5.810509 4.600135 6.543263 6.542452 2.177070 7.786047 7.785352 8.316135 1.105523 4.788192 4.788133 6.342587 6.341086 2.537125 2.537152 8.480494 8.479368 0.000000 8.785849 2.669304 4.946620 4.053462 5.788985 5.398407 2.175047 6.860204 6.530701 7.164009 1.103520 4.625357 4.263304 5.853875 5.146293 3.107153 2.537091 7.639459 7.111276 1.794160 0.000000 8.785972 2.669266 4.946581 4.053321 5.399353 5.788107 2.175031 6.531558 6.859506 7.164091 1.103516 4.263031 4.625227 5.148035 5.852292 2.537067 3.107149 7.112642 7.638335 1.794164 1.788020 0.000000 C9H11ClO 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 0 159.5487 AuxInfo=1/0/N:11,7,5,6,8,9,4,3,10,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3/rA:22ClOC3CC3C3CC3C3C3CHHHHHHHHHHH/rB:;;s2s3;s3;s3;s2;s5;s6;s1s8s9;s7;s4;s4;s5;s6;s7;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.0479544 0.3242210 0.3188894 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21173 LenC2= 3893 LenP2D= 13216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 8.81D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 135 135 135 135 135 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -883.969547800205 -884.014656086981 -0.045108286776 -884.149412270441 -0.134756183459 -884.154311952097 -0.004899681657 -884.169730368715 -0.015418416618 -884.170236344183 -0.000505975468 -884.170270088532 -0.000033744349 -884.170277174898 -0.000007086366 -884.170378513498 -0.000101338600 -884.170378680614 -0.000000167116 -884.170378656326 0.000000024287 -884.170378722793 -0.000000066466 -884.170378723838 -0.000000001045 -884.170378724082 -0.000000000244 -884.170378724106 -0.000000000024 -884.170378724100 0.000000000006 -884.170378724 16 8.806913334323e+02 -3.339704243861e+03 9.452515331745e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121525. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.20D-15 1.45D-09 XBig12= 2.50D+02 1.05D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.20D-15 1.45D-09 XBig12= 5.68D+01 1.58D+00. 66 vectors produced by pass 2 Test12= 6.20D-15 1.45D-09 XBig12= 3.91D-01 1.21D-01. 66 vectors produced by pass 3 Test12= 6.20D-15 1.45D-09 XBig12= 4.14D-04 3.90D-03. 42 vectors produced by pass 4 Test12= 6.20D-15 1.45D-09 XBig12= 6.14D-08 3.62D-05. 7 vectors produced by pass 5 Test12= 6.20D-15 1.45D-09 XBig12= 3.45D-12 3.06D-07. 1 vectors produced by pass 6 Test12= 6.20D-15 1.45D-09 XBig12= 8.29D-16 6.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 314 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.368 -0.017 99.472 12.928 0.037 66.758 259.381 -0.050 196.546 36.816 0.111 103.264 (Enter /mnt/data/applications/G09/g09/l716.exe) PT599.700S 2018-02-15T23:35:48.000+01:00 -100.70169 -18.76047 -9.96902 -9.95004 -9.94369 -9.92359 -9.92192 -9.92190 -9.91950 -9.91948 -9.88637 -9.18074 -7.00645 -6.99282 -6.99245 -0.92765 -0.81022 -0.76489 -0.70342 -0.69126 -0.67046 -0.60503 -0.56551 -0.54670 -0.53165 -0.46278 -0.44083 -0.43831 -0.41915 -0.41449 -0.39032 -0.38907 -0.36699 -0.35150 -0.34734 -0.33774 -0.31976 -0.31371 -0.30810 -0.28763 -0.26764 -0.26665 -0.24012 -0.22076 -0.20423 -0.05287 -0.05030 -0.01345 0.05740 0.08970 0.08998 0.09757 0.10624 0.11213 0.14021 0.14417 0.15174 0.15361 0.15648 0.17130 0.17547 0.17764 0.18627 0.19595 0.21004 0.21030 0.26913 0.27246 0.27333 0.27962 0.29166 0.29815 0.30355 0.31309 0.32402 0.33224 0.33301 0.34715 0.36069 0.36341 0.37659 0.37859 0.39614 0.39954 0.41375 0.42069 0.43989 0.44569 0.47373 0.50418 0.51555 0.52562 0.57990 0.61727 0.62750 0.63153 0.68775 0.70440 0.71314 0.73922 0.78610 0.79919 0.85109 0.86280 0.87989 0.90012 0.91683 0.94733 0.94815 0.96363 0.98531 1.01027 1.04273 1.05807 1.08129 1.08247 1.13590 1.14770 1.16859 1.20052 1.24734 1.31600 1.32257 1.44879 1.74216 5.87601 5.90679 5.91112 8.80340 22.28841 22.48661 22.51237 22.55961 22.58448 22.61958 22.65267 22.67381 22.76938 41.52604 217.70435 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 Cl O C C C C C C C C C H H H H H H H H H H H -0.061158 -0.269841 0.487778 -0.414357 -0.372007 -0.371856 -0.198867 -0.214125 -0.214144 -0.095100 -0.675918 0.191307 0.191294 0.238299 0.238312 0.184871 0.184882 0.254574 0.254573 0.201618 0.229931 0.229935 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O C C C C C C C C C -0.061158 -0.269841 0.487778 -0.031756 -0.133709 -0.133544 0.170886 0.040448 0.040428 -0.095100 -0.014434 0.00000 -1.14861766e+00 1.28715539e-03 -7.26186894e-01 1.63367991e+02 -1.74056724e-02 9.94721356e+01 1.29283300e+01 3.66065016e-02 6.67578255e+01 -16.1176 -5.5031 0.0019 0.0023 0.0029 0.8001 16.2986 50.9116 71.6062 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 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 -15.3526 50.8408 71.2930 106.5056 141.1413 227.9917 239.7187 241.2326 300.0802 353.6409 406.9458 411.2074 420.6009 521.8624 626.6146 644.7644 712.0882 806.5708 811.2195 817.1382 829.2071 869.8488 948.8942 964.5568 972.6071 979.2034 1002.0327 1053.4932 1071.1224 1110.1591 1115.3919 1135.2496 1182.7667 1194.2074 1227.2770 1248.2848 1294.6532 1331.4597 1381.1379 1388.3632 1393.4943 1402.2948 1458.1453 1475.4693 1480.0285 1483.1189 1492.6184 1589.3536 1605.0415 2910.3009 2922.0106 2958.1580 2965.5067 2994.4692 3091.4415 3103.1083 3134.8487 3136.7768 3168.0813 3171.3390 3.6332 5.9952 1.7580 3.8883 5.3467 1.7741 5.0509 1.8962 5.5684 2.6986 2.8694 6.0084 3.7097 3.0443 6.8955 5.2767 3.8595 2.2203 2.7459 1.0861 1.2460 2.4041 1.4304 1.3766 3.9103 1.5772 4.1466 4.0166 2.7827 1.3164 2.1663 1.4068 1.1178 1.1088 2.6199 1.1530 1.2647 1.2281 7.7726 1.2566 2.7720 1.3968 1.0408 1.0800 2.5741 1.0744 1.0777 7.4198 6.4185 1.0552 1.0549 1.1062 1.1067 1.0360 1.0989 1.1010 1.0898 1.0897 1.0953 1.0965 0.0005 0.0091 0.0053 0.0260 0.0628 0.0543 0.1710 0.0650 0.2954 0.1988 0.2800 0.5986 0.3867 0.4885 1.5952 1.2924 1.1531 0.8510 1.0647 0.4273 0.5048 1.0717 0.7588 0.7546 2.1794 0.8910 2.4531 2.6265 1.8810 0.9559 1.5879 1.0683 0.9213 0.9317 2.3250 1.0586 1.2490 1.2827 8.7356 1.4272 3.1714 1.6183 1.3038 1.3853 3.3221 1.3924 1.4146 11.0428 9.7422 5.2659 5.3066 5.7035 5.7341 5.4731 6.1877 6.2463 6.3099 6.3173 6.4771 6.4974 0.1781 0.1439 2.9159 5.1744 0.4558 0.1787 0.0977 0.6104 1.6168 0.2664 0.0071 19.6511 2.5640 21.4566 0.0638 8.8030 1.4826 51.3768 30.9337 4.1898 0.0000 31.4800 8.4953 0.0130 50.8687 1.0324 35.1007 147.9133 35.7286 10.2831 16.6641 3.7647 0.1067 4.4794 7.6281 0.1679 0.1250 59.3405 0.4824 14.0889 5.5064 12.6604 11.3060 7.5375 53.4016 4.1079 4.9472 1.7194 24.7026 32.4193 132.4561 82.5735 27.0714 26.0294 37.3827 34.4970 9.5604 8.8968 8.7028 0.1774 17 8 6 6 6 6 6 6 6 6 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