Gaussian 09 GINC-KIMIK2030 CBGUSER 000259257 EM64L-G09RevD.01 21-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 253.59699999999987 0 1 AuxInfo=1/0/N:17,18,13,15,12,11,7,9,6,8,16,14,10,1,5,2,3,4/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:24ClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;s6;s6;s7;s2s8s9;s6;s8;s7;s5s11;s9;s1s12s14;s13;s15s17;s11;s12;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8916.inp" -scrdir="/scratch/" chk=000259257.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 000259257 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 15 15 17 17 18 16 10 5 5 14 7 8 11 9 13 10 12 10 15 14 19 16 20 17 21 16 18 22 18 23 24 1.7047 1.2002 1.222 1.214 1.4877 1.477 1.4325 1.3776 1.4307 1.3818 1.5219 1.3727 1.4985 1.3807 1.4217 1.0967 1.4201 1.0949 1.4129 1.0881 1.3961 1.4123 1.0913 1.3911 1.0916 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 7 7 8 6 6 9 6 6 10 7 7 10 2 2 8 6 6 14 8 8 16 7 7 17 5 5 11 9 9 18 1 1 12 13 13 18 15 15 17 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 14 14 8 11 11 9 13 13 10 12 12 10 15 15 8 9 9 14 19 19 16 20 20 17 21 21 11 16 16 18 22 22 12 14 14 18 23 23 17 24 24 124.7982 116.1426 119.0592 108.529 131.1054 120.3656 108.471 130.8687 120.6604 108.9276 121.6032 129.4692 109.7385 121.0255 129.236 126.6238 129.0422 104.334 118.5054 122.0875 119.4071 118.06 121.5034 120.4365 118.0831 121.639 120.2779 116.1793 123.137 120.6837 118.1938 121.0377 120.7685 116.8529 122.3651 120.782 121.257 118.8544 119.8885 120.7802 119.1542 120.0656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 9 9 6 6 12 12 6 6 10 10 7 7 15 15 7 7 10 10 6 6 19 19 8 8 20 20 7 7 21 21 5 5 11 11 9 9 22 22 13 13 23 23 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 14 14 14 14 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 10 10 10 10 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 11 16 11 16 9 13 9 13 10 12 10 12 14 19 14 19 10 15 10 15 17 21 17 21 2 9 2 9 16 20 16 20 2 8 2 8 18 22 18 22 5 16 5 16 1 14 1 14 18 23 18 23 1 12 1 12 17 24 17 24 15 24 15 24 0.0331 -179.9674 -179.9511 0.0484 -0.0006 -179.9988 179.9984 0.0001 -0.0024 179.9982 179.9985 -0.0009 -179.9973 0.0026 0.0015 -179.9986 0.0034 -179.9972 -179.9981 0.0013 179.9977 -0.0016 -0.0004 -179.9997 179.9926 0.0043 -0.0081 -179.9964 -0.0006 -179.9992 -179.9998 0.0016 -179.9926 -0.0047 0.0081 179.996 -0.0022 -179.9996 179.9971 -0.0004 179.9987 -0.0008 -0.0012 179.9993 179.9967 0.0014 -0.0047 180.0 0.0004 179.9991 179.9998 -0.0016 0.0048 179.9998 -179.9957 -0.0007 0.0022 -179.9987 179.9997 -0.0013 -0.0014 179.9996 -180.0 0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 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 24 24 24 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= 7750 NPrTT= 40298 LenC2= 6815 LenP2D= 22901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.99D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00531 0.00631 0.01199 0.01439 0.01525 0.01623 0.01678 0.01728 0.01813 0.01961 0.01998 0.02010 0.02068 0.02075 0.02124 0.02129 0.02175 0.02184 0.02204 0.02213 0.09646 0.14333 0.15867 0.16000 0.16000 0.16001 0.16002 0.18108 0.22001 0.22606 0.23305 0.24296 0.24465 0.24769 0.25000 0.25000 0.25001 0.25017 0.25829 0.28442 0.29734 0.31333 0.32505 0.34054 0.34258 0.34312 0.34628 0.34669 0.34797 0.35050 0.36363 0.38732 0.40009 0.41112 0.41934 0.42626 0.43854 0.45866 0.47364 0.47931 0.49021 0.49612 0.63556 0.78562 0.96308 1.02823 RFO step: Lambda=-5.81714774D-06. 1 2 0.00108849 0.00000081 0.00000065 0.00000016 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 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 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 3.41164 2.38062 2.44587 2.42735 2.82541 2.80847 2.69637 2.64066 2.69962 2.65471 2.86022 2.63728 2.83460 2.65387 2.69153 2.06473 2.68325 2.06670 2.68439 2.06926 2.68776 2.67878 2.06863 2.67800 2.06995 2.06887 2.15880 2.03820 2.08619 1.89340 2.30131 2.08848 1.89198 2.29314 2.09807 1.90090 2.12705 2.25523 1.90734 2.12283 2.25302 2.21385 2.23817 1.83117 2.07827 2.15333 2.05158 2.07482 2.10901 2.09935 2.06508 2.12056 2.09754 2.00953 2.16263 2.11103 2.06231 2.09960 2.12127 2.01263 2.18383 2.08672 2.11664 2.08391 2.08264 2.10143 2.09527 2.08649 0.00303 -3.13857 -3.13920 0.00239 -0.00001 3.14153 -3.14153 0.00001 0.00011 -3.14148 -3.14155 0.00004 3.14157 0.00004 0.00007 -3.14147 -0.00009 3.14154 3.14155 -0.00001 -3.14153 0.00003 0.00000 3.14157 -3.14145 -0.00016 0.00014 3.14143 -0.00012 3.14150 3.14147 -0.00009 3.14144 0.00015 -0.00019 -3.14148 0.00000 3.14158 -3.14155 0.00003 3.14149 -0.00010 -0.00016 3.14144 3.14137 0.00008 -0.00025 -3.14154 0.00001 3.14158 -3.14155 0.00001 0.00037 -3.14157 -3.14123 0.00002 0.00001 3.14159 -3.14157 0.00001 -0.00002 3.14159 -3.14158 0.00002 -0.00032 -0.00050 0.00033 -0.00043 0.00050 -0.00005 -0.00012 -0.00029 0.00005 0.00006 0.00027 -0.00028 0.00018 -0.00002 0.00042 -0.00005 0.00012 0.00008 0.00008 0.00011 0.00061 0.00014 0.00007 0.00008 0.00004 0.00003 -0.00040 0.00067 -0.00028 0.00002 -0.00014 0.00011 -0.00002 -0.00007 0.00008 0.00013 -0.00009 -0.00003 0.00010 -0.00006 -0.00004 0.00003 0.00020 -0.00024 0.00030 -0.00022 -0.00008 0.00022 -0.00001 -0.00021 -0.00002 0.00005 -0.00003 0.00034 0.00021 -0.00055 0.00003 0.00004 -0.00007 -0.00024 0.00023 0.00001 -0.00005 -0.00004 0.00008 0.00002 -0.00008 0.00006 -0.00003 -0.00004 0.00004 0.00004 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00007 -0.00004 0.00005 0.00202 -0.00006 -0.00016 0.00011 -0.00008 0.00012 0.00029 -0.00007 0.00030 0.00005 -0.00032 0.00004 0.00019 0.00009 0.00008 0.00010 0.00023 0.00013 0.00005 0.00010 0.00003 0.00004 0.00038 0.00008 -0.00046 0.00013 -0.00003 -0.00009 -0.00005 0.00003 0.00002 0.00004 -0.00007 0.00003 0.00011 0.00001 -0.00012 0.00013 0.00010 -0.00023 0.00005 -0.00007 0.00002 0.00041 0.00026 -0.00067 0.00003 0.00010 -0.00012 -0.00042 0.00008 0.00034 0.00002 0.00018 -0.00020 -0.00001 0.00063 -0.00063 -0.00005 -0.00013 0.00018 -0.00002 -0.00017 0.00019 -0.00051 -0.00052 0.00029 0.00028 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00147 -0.00079 -0.00003 -0.00080 -0.00059 -0.00012 -0.00021 -0.00076 0.00023 -0.00011 0.00060 -0.00058 0.00028 -0.00021 0.00126 -0.00015 0.00016 0.00013 0.00008 0.00015 0.00093 0.00016 0.00012 -0.00009 0.00005 0.00002 -0.00169 0.00216 -0.00047 -0.00006 -0.00027 0.00033 -0.00006 -0.00026 0.00031 0.00043 -0.00052 0.00009 0.00033 -0.00032 -0.00002 -0.00002 0.00066 -0.00064 0.00111 -0.00102 -0.00009 0.00037 -0.00006 -0.00032 -0.00011 0.00017 -0.00006 0.00142 0.00069 -0.00211 0.00010 0.00014 -0.00023 -0.00091 0.00009 0.00082 -0.00011 -0.00016 0.00027 0.00012 -0.00031 0.00019 0.00097 0.00093 0.00119 0.00115 0.00002 0.00018 -0.00016 0.00000 -0.00035 -0.00019 -0.00020 -0.00003 0.00023 0.00014 0.00004 -0.00006 0.00032 0.00020 0.00019 0.00007 -0.00019 -0.00012 -0.00002 0.00005 -0.00077 0.00053 -0.00095 0.00035 0.00002 -0.00009 0.00022 0.00012 0.00081 -0.00052 0.00094 -0.00039 -0.00005 0.00002 -0.00020 -0.00013 -0.00006 -0.00002 0.00002 0.00006 -0.00011 0.00000 -0.00001 0.00010 -0.00003 0.00002 -0.00010 -0.00004 0.00017 0.00005 0.00012 0.00001 0.00000 0.00003 -0.00008 -0.00005 0.00004 0.00001 -0.00001 -0.00004 -0.00140 -0.00072 -0.00007 -0.00075 0.00143 -0.00018 -0.00037 -0.00065 0.00014 0.00001 0.00090 -0.00065 0.00058 -0.00015 0.00094 -0.00012 0.00035 0.00022 0.00016 0.00025 0.00115 0.00029 0.00017 0.00002 0.00008 0.00006 -0.00131 0.00224 -0.00093 0.00007 -0.00030 0.00023 -0.00010 -0.00022 0.00033 0.00047 -0.00059 0.00013 0.00045 -0.00031 -0.00014 0.00011 0.00077 -0.00088 0.00116 -0.00109 -0.00006 0.00079 0.00020 -0.00098 -0.00008 0.00027 -0.00019 0.00101 0.00077 -0.00178 0.00012 0.00031 -0.00043 -0.00092 0.00073 0.00020 -0.00016 -0.00029 0.00044 0.00010 -0.00048 0.00038 0.00046 0.00042 0.00147 0.00143 0.00002 0.00018 -0.00016 0.00000 -0.00037 -0.00020 -0.00021 -0.00004 0.00023 0.00014 0.00003 -0.00007 0.00033 0.00021 0.00019 0.00007 -0.00020 -0.00013 -0.00002 0.00005 -0.00078 0.00055 -0.00097 0.00036 0.00002 -0.00008 0.00023 0.00012 0.00082 -0.00054 0.00096 -0.00040 -0.00005 0.00003 -0.00021 -0.00013 -0.00006 -0.00001 0.00003 0.00008 -0.00010 -0.00001 0.00001 0.00010 -0.00003 0.00003 -0.00010 -0.00004 0.00015 0.00005 0.00010 0.00000 0.00000 0.00003 -0.00008 -0.00005 0.00004 0.00001 -0.00001 -0.00005 3.41024 2.37990 2.44580 2.42661 2.82684 2.80828 2.69600 2.64001 2.69976 2.65472 2.86112 2.63663 2.83518 2.65372 2.69247 2.06462 2.68360 2.06692 2.68455 2.06951 2.68891 2.67907 2.06880 2.67802 2.07003 2.06893 2.15749 2.04044 2.08526 1.89347 2.30101 2.08871 1.89187 2.29291 2.09840 1.90137 2.12646 2.25536 1.90778 2.12252 2.25288 2.21396 2.23894 1.83029 2.07942 2.15224 2.05152 2.07561 2.10921 2.09837 2.06500 2.12083 2.09735 2.01054 2.16340 2.10925 2.06243 2.09991 2.12084 2.01171 2.18456 2.08692 2.11648 2.08362 2.08308 2.10153 2.09478 2.08687 0.00349 -3.13815 -3.13773 0.00382 0.00001 -3.14148 3.14149 0.00001 -0.00026 3.14151 3.14143 0.00001 -3.14138 0.00018 0.00010 -3.14153 0.00024 -3.14144 -3.14144 0.00006 3.14145 -0.00009 -0.00002 -3.14157 3.14095 0.00039 -0.00083 -3.14139 -0.00010 3.14142 -3.14148 0.00004 -3.14092 -0.00039 0.00077 3.14131 -0.00005 -3.14158 3.14143 -0.00010 3.14143 -0.00011 -0.00012 3.14151 3.14127 0.00008 -0.00025 -3.14144 -0.00002 -3.14158 3.14153 -0.00003 0.00052 -3.14152 -3.14112 0.00003 0.00001 -3.14156 3.14154 -0.00004 0.00003 -3.14159 3.14159 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000675 0.000164 0.006445 0.001088 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.004541e-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 R23 R24 R25 R26 1 2 3 4 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 15 15 17 17 18 16 10 5 5 14 7 8 11 9 13 10 12 10 15 14 19 16 20 17 21 16 18 22 18 23 24 1.8054 1.2598 1.2943 1.2845 1.4951 1.4862 1.4269 1.3974 1.4286 1.4048 1.5136 1.3956 1.5 1.4044 1.4243 1.0926 1.4199 1.0937 1.4205 1.095 1.4223 1.4175 1.0947 1.4171 1.0954 1.0948 -DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A38 A39 A40 A41 A42 3 3 4 7 7 8 6 6 9 6 6 10 7 7 10 2 2 8 6 6 14 8 8 16 7 7 17 5 5 11 9 9 18 1 1 12 13 13 18 15 15 17 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 14 14 8 11 11 9 13 13 10 12 12 10 15 15 8 9 9 14 19 19 16 20 20 17 21 21 11 16 16 18 22 22 12 14 14 18 23 23 17 24 24 123.6902 116.7801 119.5297 108.4838 131.8554 119.6608 108.4023 131.3872 120.2106 108.9136 121.871 129.2154 109.2823 121.6294 129.0883 126.8442 128.2377 104.9181 119.076 123.3769 117.5471 118.8787 120.8375 120.2838 118.3206 121.4993 120.1802 115.1375 123.9093 120.9531 118.1619 120.2982 121.5399 115.3152 125.1245 119.5603 121.2745 119.399 119.3264 120.4031 120.0498 119.5471 -DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 3 3 4 4 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 9 9 6 6 12 12 6 6 10 10 7 7 15 15 7 7 10 10 6 6 19 19 8 8 20 20 7 7 21 21 5 5 11 11 9 9 22 22 13 13 23 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 14 14 14 14 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 10 10 10 10 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 11 16 11 16 9 13 9 13 10 12 10 12 14 19 14 19 10 15 10 15 17 21 17 21 2 9 2 9 16 20 16 20 2 8 2 8 18 22 18 22 5 16 5 16 1 14 1 14 18 23 18 23 1 12 1 12 17 24 17 24 15 24 15 0.1734 -179.8266 -179.863 0.137 -0.0008 -180.0038 180.0036 0.0006 0.0063 180.0064 180.0025 0.0026 -180.0011 0.0023 0.0038 -179.9929 -0.0051 -180.0031 -180.0024 -0.0005 180.0034 0.0018 0.0 -180.0015 180.0079 -0.0091 0.0078 -180.0092 -0.0069 179.9949 -180.0068 -0.005 -180.0087 0.0086 -0.0108 180.0064 0.0002 -180.0007 180.0026 0.0017 179.9942 -0.0057 -0.009 179.9911 179.9872 0.0048 -0.0146 -179.9969 0.0007 -180.0008 180.0022 0.0008 0.021 -179.9986 -179.9791 0.0014 0.0005 -180.0003 180.0014 0.0006 -0.001 -180.0001 180.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 253.59699999999987 AuxInfo=1/0/N:17,18,13,15,12,11,7,9,6,8,16,14,10,1,5,2,3,4/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:24ClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;s6;s6;s7;s2s8s9;s6;s8;s7;s5s11;s9;s1s12s14;s13;s15s17;s11;s12;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.676620 0.000000 4.348294 7.336165 0.000000 2.702775 7.299839 2.158781 0.000000 3.127887 6.673685 1.221988 1.214016 0.000000 4.495642 3.560714 4.036613 4.730849 3.736732 0.000000 5.943638 3.561998 5.145144 6.133847 5.066704 1.477047 0.000000 3.937795 2.436411 4.900651 4.997852 4.266971 1.432543 2.361921 0.000000 6.317784 2.439617 6.359175 7.041656 6.091292 2.359560 1.430680 2.385561 0.000000 5.284740 1.200215 6.311157 6.519762 5.764028 2.404743 2.395913 1.521910 1.498491 0.000000 4.036651 4.810543 2.659350 3.574411 2.469940 1.377587 2.599020 2.438267 3.711998 3.712898 0.000000 2.666337 3.111953 4.752083 4.259680 3.834129 2.448939 3.670647 1.372662 3.735678 2.618454 2.848323 0.000000 7.067966 4.818654 5.448847 6.832524 5.669092 2.600402 1.381822 3.717660 2.443881 3.705724 3.286908 4.978232 0.000000 2.720825 5.187637 2.304019 2.332715 1.487698 2.405872 3.839790 2.780271 4.710001 4.283530 1.421671 2.448447 4.685074 0.000000 7.682972 3.130841 7.580033 8.392658 7.406305 3.673077 2.447355 3.745214 1.380727 2.601777 4.976665 5.070367 2.846996 6.060193 0.000000 1.704661 4.506245 3.593733 2.842571 2.536342 2.791554 4.246023 2.394714 4.718042 3.865718 2.448650 1.420067 5.365805 1.396092 6.096984 0.000000 8.324050 5.188358 6.850374 8.235635 7.078947 3.829781 2.396682 4.704386 2.776587 4.258458 4.674823 6.048440 1.412947 6.052248 2.437315 6.620871 0.000000 8.589232 4.515920 7.780254 8.915164 7.826370 4.240725 2.785424 4.718547 2.396549 3.841936 5.357992 6.089030 2.443650 6.624834 1.412269 6.926363 1.391119 0.000000 4.901105 5.726987 2.304207 3.854281 2.643927 2.169273 2.937022 3.448765 4.267551 4.572929 1.096737 3.944847 3.147592 2.180631 5.382905 3.433864 4.554140 5.485007 0.000000 2.804677 2.976908 5.730237 4.948349 4.721863 3.450173 4.516918 2.157235 4.287060 2.922200 3.943198 1.094885 5.874390 3.438897 5.517398 2.188755 6.827411 6.683577 5.039675 0.000000 7.141708 5.720765 4.847600 6.487979 5.282648 2.925304 2.161234 4.258850 3.441965 4.556379 3.138807 5.373033 1.088128 4.553505 3.935033 5.481560 2.175042 3.425318 2.642717 6.365905 0.000000 8.175361 2.995142 8.509907 9.158016 8.239066 4.514555 3.443426 4.291802 2.156690 2.900032 5.867913 5.512167 3.938339 6.834414 1.091346 6.686484 3.427078 2.182311 6.371406 5.762489 5.026362 0.000000 9.227415 6.275068 7.335426 8.906968 7.716838 4.744152 3.382471 5.731286 3.868205 5.348688 5.414234 7.053108 2.162594 6.827034 3.424716 7.523875 1.091642 2.154153 5.101672 7.872307 2.488441 4.326656 0.000000 9.648645 5.264256 8.834178 10.003886 8.909752 5.329175 3.875580 5.749624 3.382631 4.750575 6.443118 7.112635 3.429236 7.715027 2.164058 7.996984 2.154840 1.090195 6.532513 7.646412 4.321388 2.501712 2.481279 0.000000 0.7972724 0.2365132 0.1824029 -10.01600 -10.00546 -9.99372 -9.95512 -9.95439 -9.95215 -9.94978 -9.94815 -9.93907 -9.93792 -9.93699 -9.93616 -9.93420 -9.21388 -7.03960 -7.02626 -7.02399 -1.18668 -1.01592 -1.01411 -0.87452 -0.84169 -0.80762 -0.77734 -0.73855 -0.72439 -0.69698 -0.66717 -0.61802 -0.60437 -0.56941 -0.54908 -0.53542 -0.51629 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191 192 193 194 195 196 197 198 199 200 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 -100.73245 -18.80803 -18.80551 -18.78853 -14.23553 -10.01600 -10.00546 -9.99372 -9.95512 -9.95439 -9.95215 -9.94978 -9.94815 -9.93907 -9.93792 -9.93699 -9.93616 -9.93420 -9.21388 -7.03960 -7.02626 -7.02399 -1.18668 -1.01592 -1.01411 -0.87452 -0.84169 -0.80762 -0.77734 -0.73855 -0.72439 -0.69698 -0.66717 -0.61802 -0.60437 -0.56941 -0.54908 -0.53542 -0.51629 -0.50569 -0.48815 -0.47749 -0.46313 -0.45154 -0.43691 -0.42748 -0.42380 -0.42191 -0.41637 -0.40638 -0.39180 -0.38697 -0.36145 -0.36135 -0.34462 -0.33319 -0.33246 -0.30552 -0.28890 -0.28093 -0.27727 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6.104270 1.420520 6.120121 2.459881 6.702824 0.000000 8.750058 4.560137 7.849298 9.057633 7.894277 4.285628 2.822776 4.751830 2.420915 3.865598 5.431909 6.144198 2.473113 6.698151 1.417549 7.006550 1.417138 0.000000 5.028764 5.799029 2.256155 3.875687 2.593432 2.196896 2.996445 3.456455 4.316913 4.589822 1.092609 3.946829 3.241367 2.159125 5.469146 3.445456 4.656983 5.595785 0.000000 2.828247 2.988480 5.821038 5.032236 4.754494 3.459443 4.531153 2.169910 4.297423 2.922486 3.949026 1.093650 5.913541 3.450328 5.541278 2.185962 6.867618 6.718236 5.040456 0.000000 7.344153 5.793349 4.878169 6.614777 5.336516 2.965069 2.186321 4.290211 3.459521 4.574474 3.205372 5.431056 1.095006 4.623273 3.966894 5.570410 2.186517 3.461539 2.746634 6.413526 0.000000 8.268270 2.998865 8.571722 9.269765 8.280300 4.534481 3.463179 4.301979 2.172953 2.910671 5.911356 5.535559 3.966553 6.874830 1.094674 6.726131 3.460455 2.197994 6.446141 5.763618 5.061502 0.000000 9.423141 6.338644 7.386420 9.050937 7.786976 4.792685 3.418962 5.769051 3.892892 5.375112 5.493446 7.116959 2.178384 6.907910 3.446209 7.617822 1.095370 2.174556 5.221868 7.919869 2.508719 4.360724 0.000000 9.812226 5.315880 8.903523 10.150532 8.981354 5.379144 3.917400 5.791117 3.418629 4.787775 6.521046 7.175231 3.457460 7.792946 2.182270 8.082520 2.176480 1.094801 6.647415 7.689109 4.354572 2.538432 2.493524 0.000000 0.7593683 0.2306005 0.1768851 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= 192 192 192 192 192 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 7750 NPrTT= 40298 LenC2= 6786 LenP2D= 22722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.03D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 191 192 192 192 192 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1237.91361713820 -1237.33042551426 0.583191623934 -1235.92696781220 1.403457702058 -1238.11068828708 -2.183720474873 -1238.21761758950 -0.106929302425 -1238.18788318281 0.029734406695 -1238.26188488513 -0.074001702319 -1238.29658306845 -0.034698183322 -1238.29695174389 -0.000368675446 -1238.29722917442 -0.000277430522 -1238.29724847498 -0.000019300567 -1238.29725043145 -0.000001956468 -1238.29725119226 -0.000000760813 -1238.29730816125 -0.000056968990 -1238.29730726561 0.000000895649 -1238.29730854148 -0.000001275877 -1238.29730853433 0.000000007157 -1238.29730857222 -0.000000037891 -1238.29730858111 -0.000000008888 -1238.29730858250 -0.000000001392 -1238.29730858255 -0.000000000055 -1238.29730858257 -0.000000000016 -1238.29730858 22 1.234733294679e+03 -5.517752611869e+03 1.740540445867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 939524096 MDV= 737368049 LenX= 737368049 LenY= 737327608 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.88204679e+00 5.06798662e-01 -1.85606067e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.040517936 -0.035418084 -0.000004684 0.023645408 -0.085432504 -0.000004921 0.017299964 0.094938129 -0.000065748 -0.090261586 -0.038342216 0.000070389 0.059912588 -0.037112386 0.000009487 0.010297726 -0.011737224 -0.000001084 -0.006151973 -0.016395767 0.000000502 0.013860088 0.011626002 -0.000010486 -0.013723462 0.004034166 -0.000009195 -0.025641032 0.079333439 0.000024626 -0.008565811 0.011808582 0.000000512 -0.007536021 -0.006435823 0.000002659 0.002537831 0.011112379 0.000002078 0.015767896 0.008645096 -0.000008163 0.014121497 -0.004036385 -0.000004747 0.024142986 0.004493754 -0.000001169 -0.003403201 0.016501076 -0.000002564 0.013816979 -0.010146384 0.000003403 -0.002663499 -0.002818714 -0.000000340 -0.000676740 0.000558584 -0.000001644 -0.002302625 0.004151974 0.000000045 0.000887267 -0.002467379 0.000000340 0.001881684 0.002026090 0.000000516 0.003271974 0.001113595 0.000000186 0.094938129 0.024974956 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1238.32305370555 -1238.32309055397 -0.000036848420 -1238.32293074643 0.000159807538 -1238.32309958292 -0.000168836493 -1238.32313854419 -0.000038961267 -1238.32313954614 -0.000001001951 -1238.32313959992 -0.000000053781 -1238.32313962606 -0.000000026137 -1238.32313962822 -0.000000002161 -1238.32313962825 -0.000000000028 -1238.32313962831 -0.000000000058 -1238.32313962828 0.000000000030 -1238.32313963 12 1.233488357766e+03 -5.471060342800e+03 1.717995672527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 939524096 MDV= 737368049 LenX= 737368049 LenY= 737327608 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 -100.733883 -18.814848 -18.811802 -18.790068 -14.227366 -10.020639 -10.017209 -10.008487 -9.965064 -9.962262 -9.960062 -9.959496 -9.956498 -9.946686 -9.945284 -9.945137 -9.944546 -9.941901 -9.212659 -7.039110 -7.025025 -7.023251 -1.125196 -0.981042 -0.968848 -0.863372 -0.834521 -0.799991 -0.777416 -0.738799 -0.723677 -0.698744 -0.670858 -0.620203 -0.609042 -0.572099 -0.553875 -0.537557 -0.504995 -0.487264 -0.483981 -0.477894 -0.462562 -0.448420 -0.438977 -0.428700 -0.421716 -0.418960 -0.416498 -0.404388 -0.388139 -0.376679 -0.364644 -0.354749 -0.347861 -0.336501 -0.328448 -0.301358 -0.287659 -0.279026 -0.278631 -0.267034 -0.264671 -0.244438 -0.238016 -0.235148 -0.163161 -0.133197 -0.102932 -0.065978 -0.050062 -0.041009 -0.018475 0.048155 0.071526 0.073260 0.089630 0.094610 0.098308 0.106527 0.113465 0.119953 0.136097 0.144101 0.153112 0.164260 0.173066 0.187488 0.199176 0.205424 0.221545 0.223414 0.235250 0.246157 0.251120 0.259315 0.263679 0.264370 0.279531 0.290143 0.293973 0.308903 0.309022 0.314266 0.319238 0.330169 0.334450 0.343351 0.344193 0.354027 0.356159 0.358109 0.359318 0.372027 0.381983 0.386886 0.409661 0.417191 0.417219 0.427703 0.437930 0.440762 0.453030 0.473202 0.488571 0.489520 0.507364 0.511087 0.519237 0.527649 0.546482 0.561918 0.564279 0.578013 0.596333 0.601772 0.619150 0.621258 0.633248 0.656414 0.678174 0.689121 0.703929 0.711147 0.720151 0.753959 0.762962 0.763482 0.781112 0.809912 0.828565 0.846219 0.872614 0.898215 0.915007 0.927090 0.952420 0.975317 0.977231 0.989127 1.019183 1.043757 1.063797 1.109993 1.113632 1.129706 1.163401 1.169941 1.185859 1.232202 1.247190 1.321972 1.356973 1.370922 1.432515 1.550988 1.679662 1.745648 5.849592 5.885326 5.911089 8.837647 22.190266 22.402960 22.461870 22.543739 22.561465 22.573405 22.588991 22.646827 22.665448 22.680138 22.706950 22.748452 22.777003 31.327583 41.438726 41.522177 41.547704 217.746229 137.016797 29.116405 29.116643 29.116686 22.046966 15.954471 15.956259 15.954807 15.951596 15.952925 15.952742 15.950988 15.952237 15.955938 15.954275 15.953634 15.952207 15.955979 21.398465 20.478570 20.497457 20.499186 2.498859 2.653257 2.815975 1.673668 1.799596 2.115834 1.832794 1.825871 1.709432 1.860902 1.884230 1.845435 1.734849 1.547024 1.818437 1.469980 2.270128 1.544907 1.691383 1.539084 1.609777 2.373136 1.376316 1.584672 1.736162 1.081482 1.401079 1.683021 2.103665 1.319818 1.644827 1.336184 1.515935 1.503032 1.517345 2.359353 1.681361 2.174508 1.713913 2.433526 1.271720 2.669470 1.465915 2.371086 2.135302 2.192991 1.485465 1.635842 2.769006 1.674106 1.876726 3.255111 1.234585 1.973060 1.310804 1.892267 1.336192 1.458066 1.311165 1.722913 1.609217 2.370831 1.643444 2.094377 1.492780 1.593079 2.022634 1.623246 1.247933 1.873535 1.288262 1.688942 1.292684 1.834297 2.092305 1.313732 1.360929 1.348220 2.389744 1.713883 1.394770 2.164260 2.170658 1.864789 2.199854 1.674949 1.474830 1.506413 2.196435 1.845596 1.501474 1.728332 2.211409 2.279918 2.102792 1.750319 2.088861 1.537738 2.418663 1.549565 1.981549 2.167571 2.343524 1.653513 2.535389 1.529806 2.226696 2.853541 1.949863 2.587996 2.609211 2.515759 2.681462 3.041743 2.626707 2.563875 2.765160 2.735086 2.763565 2.993541 2.645179 2.640477 2.384304 2.553402 2.575563 2.483262 2.349838 2.454745 2.368922 2.374143 2.881725 2.947154 2.661831 2.817663 2.974475 2.938891 2.867999 2.894025 2.722193 2.818050 2.908068 2.699525 3.072892 3.220701 3.006331 2.934937 2.987911 3.284980 2.765566 2.918630 3.495052 3.509001 2.912316 4.836217 5.171116 5.360795 16.515762 16.576284 16.505786 34.891255 57.414260 57.407448 57.412246 57.408917 57.406273 57.409183 57.407196 57.400769 57.389130 57.401076 57.398486 57.388052 57.382539 80.066616 105.851538 105.842245 105.838193 561.994313 1.233488357766D+03 PT1456.100S 2018-02-21T06:57:22.000+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 Cl O O O N C C C C C C C C C C C C C H H H H H H 0.112624 -0.096759 -0.182698 -0.155077 0.025357 0.366929 0.275987 0.199471 0.224137 -0.276542 -0.559710 -0.430145 -0.388502 0.558457 -0.416883 -0.441069 -0.220502 -0.226532 0.302179 0.304321 0.258539 0.281947 0.240539 0.243931 0.00000 -10.02064 -10.01721 -10.00849 -9.96506 -9.96226 -9.96006 -9.95950 -9.95650 -9.94669 -9.94528 -9.94514 -9.94455 -9.94190 -9.21266 -7.03911 -7.02503 -7.02325 -1.12520 -0.98104 -0.96885 -0.86337 -0.83452 -0.79999 -0.77742 -0.73880 -0.72368 -0.69874 -0.67086 -0.62020 -0.60904 -0.57210 -0.55388 -0.53756 -0.50499 -0.48726 -0.48398 -0.47789 -0.46256 -0.44842 -0.43898 -0.42870 -0.42172 -0.41896 -0.41650 -0.40439 -0.38814 -0.37668 -0.36464 -0.35475 -0.34786 -0.33650 -0.32845 -0.30136 -0.28766 -0.27903 -0.27863 -0.26703 -0.26467 -0.24444 -0.23802 -0.23515 -0.16316 -0.13320 -0.10293 -0.06598 -0.05006 -0.04101 -0.01847 0.04816 0.07153 0.07326 0.08963 0.09461 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74386 1.22397 0.97526 1.00910 1.10224 0.91348 1.78854 1.79659 1.80172 0.22813 0.22745 0.22763 0.74573 0.84924 0.90744 0.65596 0.79441 0.94754 1.13256 0.85909 0.98212 0.86220 1.33169 1.08112 0.94185 0.38947 0.21688 0.33838 1.13276 0.85882 0.99143 0.93006 1.35646 0.88418 1.04571 0.43948 0.19161 0.37423 1.13279 0.85877 0.99545 0.93007 0.95600 1.29867 1.02455 0.21997 0.39467 0.36105 1.15966 0.83047 0.89351 0.64933 0.97716 0.96296 0.96780 0.12573 0.10662 0.31251 1.17433 0.81369 0.75267 0.46240 0.92420 0.92175 0.76811 -0.13626 -0.26172 0.21836 1.17434 0.81373 0.75408 0.45321 0.89986 0.93834 0.77025 -0.13105 -0.15945 0.21620 1.17435 0.81367 0.75415 0.49121 0.92062 0.92162 0.76435 -0.00817 -0.25746 0.22514 1.17432 0.81375 0.75003 0.47147 0.93145 0.89786 0.79044 -0.10029 -0.19307 0.23658 1.17460 0.81365 0.79015 0.34221 0.91665 0.87855 0.68252 0.41073 0.10714 0.17526 1.17433 0.81392 0.74921 0.60999 0.90080 0.97584 0.75201 0.14925 0.21841 0.21013 1.17436 0.81392 0.75211 0.58480 0.90113 0.97031 0.74767 0.07268 0.19905 0.19639 1.17436 0.81403 0.75135 0.56152 0.92326 0.93936 0.75533 0.09730 0.13075 0.23126 1.17438 0.81391 0.76271 0.36495 0.83704 0.87824 0.84941 -0.14103 -0.32686 0.21338 1.17439 0.81398 0.75583 0.58186 0.93069 0.95067 0.72520 0.08636 0.17812 0.20892 1.17446 0.81390 0.73811 0.74784 0.82983 0.89277 0.81483 0.08977 0.01124 0.24682 1.17445 0.81410 0.76057 0.52969 0.91648 0.94269 0.72944 0.00123 0.11176 0.23335 1.17442 0.81414 0.75695 0.53208 0.94660 0.90606 0.74812 0.15080 -0.04569 0.24013 0.50366 0.18857 0.50583 0.18379 0.51420 0.22953 0.51155 0.20446 0.51424 0.24665 0.51407 0.24287 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 Cl O O O N C C C C C C C C C C C C C H H H H H H 0.061724 -0.135354 -0.204747 -0.171979 0.014251 0.362479 0.270488 0.200501 0.227459 -0.291460 -0.553881 -0.412416 -0.378526 0.573864 -0.406035 -0.359575 -0.213747 -0.223632 0.307766 0.310375 0.256275 0.283998 0.239115 0.243058 0.00000 2.10099499e+00 5.94697331e-01 2.82587685e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3402 1.5116 0.0007 5.5500 -115.3188 -113.3692 -109.8465 17.6064 0.0050 0.0114 -2.4739 -0.5244 2.9983 17.6064 0.0050 0.0114 259.7313 65.0537 0.0219 38.1894 1.0615 -0.0538 10.3225 9.8824 0.0439 -0.0344 -5425.9768 -1774.7033 -113.4471 56.3741 0.3645 35.5114 0.0932 0.0562 0.0047 -1221.0695 -948.5537 -310.0285 0.0829 -0.0760 -79.3279 0 -1238.3231396 6.521E-9 2.442E-4 -1.8393095,-0.3898643,2.2291738,13.0899428,0.0037452,0.0084516 C01 [X(C13H6Cl1N1O3)] 2.100995 0.5946973 0.0002826 @ 0.000349775 0.000051818 -0.000001699 -0.000193731 0.000462986 0.000013478 -0.000376597 0.000401047 0.000031538 0.000375103 0.000217858 0.000040953 -0.000232113 -0.000092849 -0.000102729 -0.000259264 0.000102840 -0.000005824 0.000048094 0.000030130 -0.000000544 -0.000266716 0.000122741 0.000018965 -0.000089413 0.000172375 0.000017597 0.000446487 -0.000972095 -0.000044610 0.000718446 -0.000408360 0.000005879 0.000435441 0.000298476 0.000001183 -0.000100694 -0.000030933 -0.000001327 -0.000534384 0.000293723 0.000025968 -0.000167378 -0.000089898 0.000001467 -0.000317752 -0.000659580 0.000001277 0.000096042 0.000034520 -0.000001664 0.000044665 0.000111442 0.000000411 0.000067942 -0.000052252 -0.000000094 -0.000098799 -0.000081305 -0.000000974 -0.000029247 0.000115845 0.000000592 0.000084306 -0.000028765 -0.000000107 -0.000035411 0.000060480 0.000000670 0.000035198 -0.000060245 -0.000000405 253.59699999999987 AuxInfo=1/0/N:17,18,13,15,12,11,7,9,6,8,16,14,10,1,5,2,3,4/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:24ClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;s6;s6;s7;s2s8s9;s6;s8;s7;s5s11;s9;s1s12s14;s13;s15s17;s11;s12;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000259257 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H6ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.59699999999987 0 1 AuxInfo=1/0/N:17,18,13,15,12,11,7,9,6,8,16,14,10,1,5,2,3,4/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:24ClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;s6;s6;s7;s2s8s9;s6;s8;s7;s5s11;s9;s1s12s14;s13;s15s17;s11;s12;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21172.inp" -scrdir="/scratch/" chk=000259257-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 000259257 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001024 0.000252 0.006773 0.001502 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.186383e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1281.2532021624 200 468 200 66 66 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 24 24 24 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 0 253.59699999999987 AuxInfo=1/0/N:17,18,13,15,12,11,7,9,6,8,16,14,10,1,5,2,3,4/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:24ClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;s6;s6;s7;s2s8s9;s6;s8;s7;s5s11;s9;s1s12s14;s13;s15s17;s11;s12;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.746058 0.000000 4.596543 7.442485 0.000000 2.869928 7.423916 2.273665 0.000000 3.303555 6.737331 1.294297 1.284500 0.000000 4.637312 3.608461 4.083891 4.827014 3.758859 0.000000 6.088110 3.610593 5.183982 6.238348 5.095958 1.486178 0.000000 4.044606 2.482861 4.960506 5.089631 4.288364 1.426857 2.364156 0.000000 6.432341 2.485184 6.404383 7.143136 6.118656 2.364325 1.428576 2.389526 0.000000 5.360461 1.259767 6.357170 6.603179 5.777208 2.393085 2.388743 1.513563 1.500004 0.000000 4.180740 4.868510 2.686681 3.642060 2.464400 1.397374 2.633023 2.441710 3.738555 3.716008 0.000000 2.732718 3.152163 4.832022 4.337773 3.856633 2.467073 3.698004 1.395590 3.760905 2.628595 2.855400 0.000000 7.250628 4.883190 5.487840 6.957679 5.718884 2.634938 1.404813 3.743834 2.456415 3.719847 3.347390 5.030445 0.000000 2.870020 5.243065 2.377916 2.403856 1.495139 2.432220 3.876144 2.795644 4.739958 4.292270 1.424294 2.455961 4.747736 0.000000 7.813880 3.166782 7.647192 8.520708 7.460690 3.705411 2.473322 3.770548 1.404368 2.622729 5.033401 5.114304 2.871991 6.117264 0.000000 1.805360 4.551813 3.701812 2.922386 2.575090 2.834918 4.296992 2.424441 4.758508 3.881786 2.476976 1.419916 5.445481 1.422301 6.159675 0.000000 8.502197 5.249654 6.895816 8.367855 7.135887 3.868741 2.425858 4.735319 2.797590 4.280893 4.741118 6.104269 1.420520 6.120121 2.459880 6.702824 0.000000 8.750058 4.560137 7.849299 9.057632 7.894277 4.285629 2.822776 4.751830 2.420915 3.865598 5.431910 6.144197 2.473113 6.698151 1.417549 7.006551 1.417138 0.000000 5.028764 5.799029 2.256156 3.875688 2.593432 2.196895 2.996445 3.456456 4.316912 4.589823 1.092610 3.946828 3.241367 2.159125 5.469145 3.445456 4.656983 5.595784 0.000000 2.828247 2.988480 5.821038 5.032236 4.754493 3.459442 4.531153 2.169910 4.297422 2.922486 3.949026 1.093650 5.913540 3.450328 5.541277 2.185962 6.867618 6.718236 5.040456 0.000000 7.344153 5.793349 4.878170 6.614777 5.336516 2.965070 2.186322 4.290212 3.459521 4.574475 3.205373 5.431056 1.095006 4.623274 3.966893 5.570411 2.186517 3.461539 2.746634 6.413526 0.000000 8.268270 2.998866 8.571722 9.269765 8.280300 4.534482 3.463179 4.301979 2.172954 2.910671 5.911356 5.535559 3.966553 6.874830 1.094675 6.726132 3.460454 2.197994 6.446141 5.763618 5.061502 0.000000 9.423141 6.338644 7.386420 9.050936 7.786976 4.792685 3.418961 5.769051 3.892892 5.375112 5.493446 7.116958 2.178383 6.907910 3.446209 7.617822 1.095370 2.174556 5.221867 7.919868 2.508719 4.360724 0.000000 9.812227 5.315880 8.903523 10.150532 8.981353 5.379145 3.917401 5.791118 3.418630 4.787775 6.521046 7.175231 3.457460 7.792946 2.182271 8.082521 2.176479 1.094801 6.647415 7.689109 4.354573 2.538432 2.493524 0.000000 C13H6ClNO3 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 0 253.59699999999987 AuxInfo=1/0/N:17,18,13,15,12,11,7,9,6,8,16,14,10,1,5,2,3,4/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:24ClO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;s6;s6;s7;s2s8s9;s6;s8;s7;s5s11;s9;s1s12s14;s13;s15s17;s11;s12;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7593683 0.2306005 0.1768851 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= 7750 NPrTT= 40298 LenC2= 6786 LenP2D= 22722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.03D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 192 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1237.92561402060 -1237.21333827270 0.712275747902 -1235.88018029680 1.333157975898 -1238.07865326044 -2.198472963638 -1238.11243865114 -0.033785390699 -1238.18902892516 -0.076590274023 -1238.29600195676 -0.106973031598 -1238.32025501275 -0.024253055994 -1238.32241469673 -0.002159683973 -1238.32307170065 -0.000657003921 -1238.32311559066 -0.000043890007 -1238.32312507347 -0.000009482814 -1238.32313069809 -0.000005624624 -1238.32313369459 -0.000002996497 -1238.32313457107 -0.000000876477 -1238.32312685674 0.000007714331 -1238.32312664309 0.000000213641 -1238.32312625012 0.000000392972 -1238.32312706022 -0.000000810093 -1238.32312722873 -0.000000168517 -1238.32312723865 -0.000000009921 -1238.32312723969 -0.000000001041 -1238.32312723981 -0.000000000117 -1238.32312723986 -0.000000000052 -1238.32312723987 -0.000000000008 -1238.32312724 25 1.233488357707e+03 -5.471060182158e+03 1.717995495049e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216572. IVT= 141322 IEndB= 141322 NGot= 402653184 MDV= 200496813 LenX= 200496813 LenY= 200456372 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= 20100 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206082664. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.18D-14 1.33D-09 XBig12= 9.44D+02 1.63D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.18D-14 1.33D-09 XBig12= 5.95D+02 6.43D+00. 72 vectors produced by pass 2 Test12= 1.18D-14 1.33D-09 XBig12= 2.36D+00 1.91D-01. 72 vectors produced by pass 3 Test12= 1.18D-14 1.33D-09 XBig12= 3.50D-03 6.75D-03. 68 vectors produced by pass 4 Test12= 1.18D-14 1.33D-09 XBig12= 1.41D-06 1.29D-04. 26 vectors produced by pass 5 Test12= 1.18D-14 1.33D-09 XBig12= 9.28D-11 1.59D-06. 2 vectors produced by pass 6 Test12= 1.18D-14 1.33D-09 XBig12= 2.62D-14 3.34D-08. 1 vectors produced by pass 7 Test12= 1.18D-14 1.33D-09 XBig12= 1.07D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 385 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.666 13.889 195.682 0.026 0.016 59.714 604.405 54.492 526.231 0.176 0.156 89.239 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1405.400S 2018-02-21T07:03:23.000+01:00 -100.73390 -18.81485 -18.81181 -18.79006 -14.22737 -10.02064 -10.01721 -10.00849 -9.96506 -9.96226 -9.96006 -9.95950 -9.95649 -9.94668 -9.94528 -9.94513 -9.94454 -9.94190 -9.21267 -7.03912 -7.02504 -7.02327 -1.12520 -0.98104 -0.96885 -0.86337 -0.83452 -0.79999 -0.77742 -0.73880 -0.72368 -0.69875 -0.67086 -0.62020 -0.60904 -0.57210 -0.55388 -0.53755 -0.50500 -0.48726 -0.48398 -0.47789 -0.46256 -0.44842 -0.43898 -0.42870 -0.42172 -0.41896 -0.41650 -0.40439 -0.38814 -0.37668 -0.36464 -0.35475 -0.34786 -0.33650 -0.32845 -0.30136 -0.28766 -0.27903 -0.27863 -0.26704 -0.26467 -0.24444 -0.23802 -0.23515 -0.16316 -0.13320 -0.10293 -0.06598 -0.05007 -0.04101 -0.01847 0.04815 0.07153 0.07326 0.08964 0.09461 0.09831 0.10652 0.11346 0.11995 0.13610 0.14410 0.15313 0.16426 0.17307 0.18748 0.19917 0.20543 0.22155 0.22341 0.23526 0.24615 0.25111 0.25931 0.26368 0.26439 0.27953 0.29016 0.29398 0.30892 0.30903 0.31427 0.31923 0.33017 0.33445 0.34335 0.34420 0.35402 0.35617 0.35810 0.35931 0.37204 0.38198 0.38691 0.40966 0.41719 0.41722 0.42769 0.43793 0.44077 0.45303 0.47319 0.48857 0.48955 0.50738 0.51109 0.51924 0.52763 0.54648 0.56191 0.56429 0.57800 0.59632 0.60177 0.61915 0.62129 0.63324 0.65641 0.67819 0.68913 0.70393 0.71112 0.72015 0.75396 0.76297 0.76348 0.78112 0.80994 0.82856 0.84621 0.87261 0.89821 0.91502 0.92707 0.95241 0.97533 0.97723 0.98913 1.01920 1.04377 1.06380 1.10999 1.11366 1.12970 1.16345 1.16993 1.18589 1.23223 1.24720 1.32195 1.35698 1.37093 1.43251 1.55095 1.67961 1.74562 5.84963 5.88528 5.91112 8.83766 22.19027 22.40296 22.46187 22.54374 22.56147 22.57340 22.58899 22.64683 22.66545 22.68014 22.70695 22.74845 22.77700 31.32758 41.43872 41.52218 41.54770 217.74622 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 Cl O O O N C C C C C C C C C C C C C H H H H H H 0.061697 -0.135370 -0.204739 -0.171989 0.014253 0.362341 0.270689 0.200782 0.227619 -0.291484 -0.554004 -0.412501 -0.378619 0.573968 -0.406128 -0.359684 -0.213774 -0.223640 0.307773 0.310370 0.256277 0.283992 0.239119 0.243052 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 Cl O O O N C C C C C C C C C C C C C 0.061697 -0.135370 -0.204739 -0.171989 0.014253 0.362341 0.270689 0.200782 0.227619 -0.291484 -0.246231 -0.102131 -0.122342 0.573968 -0.122136 -0.359684 0.025345 0.019413 0.00000 -2.13910331e+00 -4.38700961e-01 2.82395533e-04 2.95665609e+02 1.38889218e+01 1.95682112e+02 2.56980606e-02 1.58536351e-02 5.97142907e+01 -39.4258 -7.5398 -6.8375 -0.0017 -0.0011 -0.0003 3.1569 51.8914 71.5181 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -39.4074 51.8839 71.5153 125.2859 137.9174 176.2746 207.4388 212.3679 240.2057 280.6280 315.8209 337.9657 342.8418 415.7255 438.0377 474.2049 503.6705 512.8398 551.8037 583.8196 618.9168 640.7101 662.5189 668.7105 722.0393 727.8834 744.3266 750.5484 783.4423 833.2158 849.0720 901.2561 925.6329 937.1999 948.0957 973.3233 1003.1357 1009.1614 1033.5717 1080.2885 1088.1648 1131.1642 1170.3732 1187.2441 1193.9409 1221.1561 1227.9508 1293.3722 1348.3612 1365.4457 1389.0911 1419.8602 1440.3248 1450.0684 1475.2212 1588.0803 1598.6129 1600.6790 1621.6436 1640.9794 3136.7802 3147.5971 3157.9466 3169.2193 3172.7289 3178.8010 16.2259 11.4820 6.3442 7.4499 5.8775 5.4875 6.2777 20.9749 10.1787 12.4648 8.6626 6.0099 15.1834 3.7305 3.1539 4.8079 8.6277 7.3192 8.5850 5.3167 6.6889 7.3203 5.6016 7.5951 6.7518 6.1835 11.4269 1.7246 2.5291 2.7948 7.9023 1.4245 1.6135 8.8483 1.5287 1.4607 1.3647 3.4096 2.4277 2.4192 2.2706 3.6257 1.2685 8.9366 2.5002 3.1736 1.2735 1.6105 6.5384 9.9649 4.3661 5.0631 2.7511 2.8261 4.5619 9.9226 8.4776 6.9472 8.1250 10.7464 1.0867 1.0902 1.0951 1.0933 1.1004 1.0921 0.0148 0.0182 0.0191 0.0689 0.0659 0.1005 0.1592 0.5574 0.3460 0.5784 0.5091 0.4044 1.0515 0.3799 0.3566 0.6370 1.2895 1.1342 1.5401 1.0677 1.5096 1.7705 1.4486 2.0010 2.0739 1.9302 3.7300 0.5724 0.9146 1.1432 3.3565 0.6817 0.8145 4.5790 0.8096 0.8153 0.8091 2.0459 1.5280 1.6634 1.5841 2.7334 1.0237 7.4217 2.0998 2.7883 1.1313 1.5873 7.0038 10.9464 4.9637 6.0139 3.3626 3.5011 5.8493 14.7442 12.7647 10.4874 12.5889 17.0499 6.3000 6.3640 6.4345 6.4701 6.5263 6.5020 0.0003 2.6313 0.7188 2.0014 2.3657 1.4823 0.9676 0.0262 2.1875 0.4952 5.0293 0.1333 1.0923 2.2779 0.3720 12.3866 1.3755 9.7186 6.7220 4.6250 2.9233 0.7570 0.0095 16.4113 9.8186 1.5764 26.0589 58.6886 32.6175 1.2405 48.3055 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