Gaussian 09 GINC-KIMIK2029 CBGUSER 000037706 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.9958999999999 0 1 AuxInfo=1/0/N:15,12,11,14,13,10,9,8,2,1,7,6,4,5,3/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:20ClClOO1O1O1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s4s5;s3;s7s8;s1s8;s9;s10;s2s11s12;s3s6;s14;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5329.inp" -scrdir="/scratch/" chk=000037706.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000037706 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 6 7 8 8 9 10 11 11 12 12 14 15 15 15 10 13 8 14 7 7 14 9 9 10 11 12 13 16 13 17 15 18 19 20 1.7257 1.7212 1.3659 1.4027 1.2537 1.2535 1.2237 1.4225 1.3948 1.395 1.3948 1.3949 1.3949 1.0878 1.395 1.088 1.5 1.0927 1.0937 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 5 3 3 9 7 7 8 1 1 8 9 9 13 10 10 13 2 2 11 3 3 6 14 14 14 18 18 19 3 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 15 15 15 14 5 9 9 9 10 10 8 11 11 8 12 12 13 16 16 13 17 17 11 12 12 6 15 15 18 19 20 19 20 20 113.9323 122.2323 118.8796 118.8881 119.8325 120.1648 120.0027 120.8693 119.1318 119.9989 121.0856 118.9157 119.9987 120.0053 121.4076 118.5871 119.9943 120.0855 119.9202 120.0043 119.9956 120.0001 125.942 109.8445 124.2134 109.7004 109.3433 109.8584 108.6261 110.645 108.6362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 4 4 5 5 3 3 10 10 3 3 9 9 7 7 8 8 1 1 8 8 9 9 16 16 10 10 17 17 3 3 3 6 6 6 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 8 8 14 14 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 9 10 6 15 8 11 8 11 7 11 7 11 1 12 1 12 13 16 13 16 13 17 13 17 2 12 2 12 2 11 2 11 18 19 20 18 19 20 89.9926 -89.994 -0.0976 -179.996 179.9741 -0.0012 -0.0422 179.9826 0.0283 -179.9967 -179.9851 -0.01 -0.0493 179.9976 179.9641 0.011 179.9792 -0.0161 0.0037 -179.9916 -179.9597 0.036 -0.0056 179.9901 -179.9786 0.0017 0.0167 179.9971 179.9796 -0.0008 -0.0161 -179.9964 -60.859 -179.8871 60.9774 119.2404 0.2123 -118.9232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 120 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 20 20 20 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= 5886 NPrTT= 29731 LenC2= 5222 LenP2D= 17322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.68D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00776 0.01574 0.01817 0.01984 0.02139 0.02156 0.02156 0.02157 0.02160 0.02171 0.02231 0.03910 0.05699 0.07232 0.07631 0.09978 0.15132 0.16007 0.16022 0.16100 0.16527 0.18750 0.23158 0.23631 0.24734 0.24983 0.25000 0.25013 0.25199 0.25499 0.26078 0.26311 0.29224 0.32766 0.33174 0.34433 0.34517 0.34543 0.35054 0.35092 0.37207 0.40914 0.42170 0.42657 0.44942 0.46426 0.46539 0.48724 0.52845 0.62691 0.80306 0.81734 0.92866 RFO step: Lambda=-5.74987441D-07. 1 2 3 0.00200224 0.00000349 0.00000000 0.00000305 0.00000109 0.00000109 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 3.40958 3.42071 2.64193 2.75409 2.43842 2.43593 2.33329 2.81307 2.69155 2.67845 2.66999 2.65702 2.64774 2.06411 2.66409 2.06478 2.83535 2.08225 2.07717 2.08814 2.07019 2.15890 2.04566 2.07862 2.15927 2.07244 2.04859 2.13192 2.02947 2.12153 2.07519 2.07462 2.13336 2.07158 2.07744 2.13415 2.06498 2.10301 2.11518 2.08322 2.07369 2.12628 2.12225 1.89410 2.26678 1.93252 1.92010 1.88947 1.93197 1.87933 1.90940 1.36331 -1.86197 0.17514 -2.97626 2.91920 -0.19821 -0.22196 2.94382 -0.05399 3.06215 -3.11296 0.00318 0.07711 -3.06972 3.14033 -0.00650 3.12209 -0.01347 0.00452 -3.13104 3.13833 0.00192 0.00197 -3.13444 3.13375 -0.00940 -0.01408 3.12596 -3.13690 0.00623 -0.00053 -3.14058 -0.75600 -2.89714 1.30037 2.37470 0.23356 -1.85211 0.00002 0.00013 -0.00007 -0.00014 -0.00026 -0.00041 0.00001 0.00022 -0.00003 0.00001 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00003 0.00000 -0.00004 0.00004 0.00001 -0.00001 -0.00004 0.00005 0.00006 0.00004 -0.00010 0.00001 -0.00003 0.00003 -0.00002 0.00002 -0.00001 0.00003 0.00004 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00026 0.00066 -0.00018 -0.00038 -0.00042 -0.00070 -0.00003 0.00029 -0.00016 -0.00009 0.00017 -0.00008 -0.00016 -0.00009 -0.00004 -0.00010 0.00003 -0.00002 -0.00002 -0.00003 -0.00032 0.00022 -0.00004 -0.00017 -0.00005 0.00019 -0.00012 -0.00009 -0.00003 0.00012 -0.00006 -0.00021 0.00027 -0.00030 0.00009 0.00021 -0.00038 0.00033 0.00005 -0.00012 -0.00028 0.00040 0.00018 0.00043 -0.00062 0.00013 -0.00009 0.00013 -0.00022 0.00024 -0.00018 0.00137 0.00162 -0.00074 -0.00103 0.00011 0.00002 -0.00038 -0.00047 -0.00006 0.00003 -0.00031 -0.00023 -0.00007 -0.00007 0.00017 0.00017 0.00018 -0.00008 0.00010 -0.00016 0.00002 0.00010 0.00002 0.00010 0.00024 0.00009 0.00051 0.00037 -0.00029 -0.00015 -0.00037 -0.00023 0.00165 0.00189 0.00209 0.00135 0.00159 0.00178 0.00002 0.00015 0.00009 -0.00034 -0.00005 -0.00012 0.00010 0.00054 -0.00003 0.00007 -0.00010 0.00000 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00004 0.00008 -0.00010 0.00000 0.00010 -0.00011 0.00003 0.00008 -0.00001 0.00005 -0.00003 0.00001 0.00006 -0.00007 0.00001 0.00008 -0.00009 -0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00003 0.00012 0.00003 -0.00014 0.00005 -0.00024 0.00021 -0.00007 0.00017 -0.00010 0.00137 0.00126 -0.00112 -0.00046 -0.00202 -0.00210 -0.00165 -0.00173 -0.00022 -0.00014 -0.00011 -0.00003 -0.00006 0.00005 -0.00017 -0.00007 0.00022 0.00027 0.00015 0.00019 0.00014 0.00009 0.00003 -0.00002 -0.00030 -0.00018 -0.00034 -0.00022 0.00021 0.00009 0.00026 0.00015 -0.00009 0.00013 0.00026 0.00064 0.00087 0.00100 0.00028 0.00081 -0.00009 -0.00072 -0.00047 -0.00082 0.00007 0.00083 -0.00019 -0.00002 0.00007 -0.00008 -0.00012 -0.00009 -0.00005 -0.00009 0.00002 -0.00002 0.00003 -0.00007 -0.00024 0.00011 -0.00004 -0.00008 -0.00016 0.00021 -0.00004 -0.00010 0.00002 0.00009 -0.00006 -0.00015 0.00020 -0.00029 0.00017 0.00012 -0.00039 0.00035 0.00003 -0.00013 -0.00031 0.00043 0.00030 0.00046 -0.00076 0.00018 -0.00033 0.00034 -0.00029 0.00041 -0.00028 0.00274 0.00288 -0.00186 -0.00148 -0.00191 -0.00207 -0.00203 -0.00219 -0.00028 -0.00011 -0.00042 -0.00025 -0.00013 -0.00002 0.00000 0.00010 0.00041 0.00018 0.00025 0.00002 0.00016 0.00018 0.00005 0.00008 -0.00006 -0.00009 0.00017 0.00014 -0.00009 -0.00006 -0.00011 -0.00008 0.00156 0.00203 0.00235 0.00199 0.00246 0.00278 3.40986 3.42152 2.64184 2.75337 2.43795 2.43512 2.33336 2.81390 2.69136 2.67843 2.67006 2.65694 2.64762 2.06402 2.66404 2.06469 2.83537 2.08223 2.07720 2.08807 2.06995 2.15901 2.04563 2.07855 2.15911 2.07266 2.04855 2.13182 2.02949 2.12162 2.07513 2.07448 2.13356 2.07129 2.07761 2.13427 2.06459 2.10337 2.11521 2.08309 2.07338 2.12671 2.12255 1.89457 2.26602 1.93270 1.91978 1.88981 1.93168 1.87973 1.90912 1.36605 -1.85909 0.17328 -2.97774 2.91729 -0.20028 -0.22399 2.94163 -0.05427 3.06204 -3.11338 0.00293 0.07699 -3.06974 3.14032 -0.00640 3.12249 -0.01329 0.00477 -3.13101 3.13848 0.00210 0.00202 -3.13436 3.13369 -0.00948 -0.01391 3.12610 -3.13699 0.00618 -0.00064 -3.14066 -0.75444 -2.89512 1.30272 2.37669 0.23602 -1.84933 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000409 0.000065 0.009588 0.002003 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.610832e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 4 5 6 7 8 8 9 10 11 11 12 12 14 15 15 15 10 13 8 14 7 7 14 9 9 10 11 12 13 16 13 17 15 18 19 20 1.8043 1.8102 1.3981 1.4574 1.2904 1.289 1.2347 1.4886 1.4243 1.4174 1.4129 1.406 1.4011 1.0923 1.4098 1.0926 1.5004 1.1019 1.0992 1.105 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 4 4 5 3 3 9 7 7 8 1 1 8 9 9 13 10 10 13 2 2 11 3 3 6 14 14 14 18 18 19 3 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 15 15 15 14 5 9 9 9 10 10 8 11 11 8 12 12 13 16 16 13 17 17 11 12 12 6 15 15 18 19 20 19 20 20 118.6134 123.6957 117.208 119.0963 123.7173 118.7421 117.3758 122.1501 116.2801 121.5549 118.8995 118.8672 122.2326 118.6926 119.0286 122.2779 118.3149 120.4937 121.1907 119.3597 118.8135 121.8267 121.5959 108.5242 129.8769 110.7254 110.0137 108.2587 110.6936 107.6774 109.4004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 8 8 4 4 5 5 3 3 10 10 3 3 9 9 7 7 8 8 1 1 8 8 9 9 16 16 10 10 17 17 3 3 3 6 6 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 8 8 14 14 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 9 10 6 15 8 11 8 11 7 11 7 11 1 12 1 12 13 16 13 16 13 17 13 17 2 12 2 12 2 11 2 11 18 19 20 18 19 78.1121 -106.6827 10.0349 -170.5272 167.2577 -11.3565 -12.7174 168.6684 -3.0935 175.4483 -178.3594 0.1825 4.4182 -175.8818 179.9275 -0.3725 178.8824 -0.772 0.2592 -179.3952 179.8128 0.1099 0.1127 -179.5902 179.5505 -0.5383 -0.8069 179.1043 -179.7311 0.3572 -0.0304 -179.9421 -43.3156 -165.994 74.5056 136.0605 13.3821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.9958999999999 AuxInfo=1/0/N:15,12,11,14,13,10,9,8,2,1,7,6,4,5,3/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:20ClClOO1O1O1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s4s5;s3;s7s8;s1s8;s9;s10;s2s11s12;s3s6;s14;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.384576 0.000000 2.987156 5.876841 0.000000 6.284366 5.206402 4.057111 0.000000 5.282104 6.257041 2.443996 2.195318 0.000000 3.782209 6.283885 2.340942 4.663497 3.381566 0.000000 5.171076 5.129219 2.804383 1.253708 1.253505 3.635159 0.000000 2.722100 4.510912 1.365933 3.576942 2.745493 2.687438 2.450482 0.000000 4.014260 4.000263 2.388893 2.306039 2.305967 3.315996 1.422466 1.394805 0.000000 1.725656 4.000248 2.393076 4.722036 4.139282 3.320163 3.723589 1.395013 2.416086 0.000000 4.515221 2.703560 3.661723 2.709683 3.562526 4.309387 2.429140 2.415873 1.394820 2.789755 0.000000 2.692862 2.703502 3.664584 4.931814 4.950629 4.312715 4.212261 2.416135 2.789904 1.394918 2.416092 0.000000 3.994568 1.721153 4.155688 4.104183 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2.994806 1.290355 1.289040 3.599364 0.000000 2.781392 4.641128 1.398050 3.676486 2.886044 2.786479 2.549734 0.000000 4.093804 4.091295 2.488748 2.374337 2.396624 3.382438 1.488611 1.424308 0.000000 1.804274 4.083063 2.422650 4.792742 4.294807 3.612371 3.817140 1.417374 2.427792 0.000000 4.620222 2.779721 3.772975 2.717288 3.631127 4.498519 2.464693 2.476120 1.412896 2.815976 0.000000 2.771615 2.779213 3.726739 4.993484 5.100843 4.671602 4.310062 2.472188 2.823247 1.406034 2.456409 0.000000 4.078810 1.810164 4.226196 4.113707 4.807502 5.016828 3.755779 2.830998 2.420807 2.417598 1.401122 1.409778 0.000000 3.784844 6.915165 1.457404 4.705878 2.749908 1.234724 3.433698 2.455626 3.278502 3.436432 4.585053 4.696489 5.138616 0.000000 4.705736 8.303727 2.400976 5.593107 3.385861 2.480179 4.380713 3.708577 4.512404 4.679687 5.891638 6.017596 6.504027 1.500404 0.000000 5.712243 2.945548 4.649160 2.339942 3.901789 5.214346 2.629617 3.454030 2.164970 3.907974 1.092281 3.455572 2.188788 5.358531 6.612003 0.000000 2.902669 2.921603 4.596302 6.057523 6.175322 5.484987 5.402578 3.458407 3.915872 2.174842 3.447450 1.092634 2.185590 5.538973 6.825352 4.363957 0.000000 4.384785 8.548243 2.537262 6.222190 4.117490 3.249505 4.993079 3.924027 4.935527 4.688606 6.282749 6.083962 6.742446 2.153018 1.101877 7.091334 6.793543 0.000000 5.369424 9.052556 3.349592 6.338470 4.107494 2.679525 5.158491 4.564514 5.336647 5.463016 6.681386 6.778647 7.280267 2.142034 1.099190 7.376278 7.545882 1.810618 0.000000 5.444360 8.519433 2.751439 5.152147 2.907078 3.084059 4.057944 3.994062 4.520546 5.162081 5.932384 6.436175 6.734590 2.123939 1.104995 6.519290 7.334423 1.781739 1.798926 0.000000 0.6171111 0.3643424 0.2447320 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= 169 169 169 169 169 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 5886 NPrTT= 29731 LenC2= 5185 LenP2D= 17090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.37D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 168 168 169 169 169 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1582.11890815373 -1581.97691038078 0.141997772947 -1582.32836699507 -0.351456614290 -1582.15750132103 0.170865674039 -1582.43070639247 -0.273205071438 -1582.50142744653 -0.070721054065 -1582.52272994654 -0.021302500007 -1582.53269447499 -0.009964528444 -1582.53315923700 -0.000464762013 -1582.53318631237 -0.000027075368 -1582.53319289974 -0.000006587372 -1582.53337562904 -0.000182729306 -1582.53337572803 -0.000000098988 -1582.53337518112 0.000000546912 -1582.53337576521 -0.000000584088 -1582.53337597268 -0.000000207466 -1582.53337597715 -0.000000004475 -1582.53337597751 -0.000000000365 -1582.53337597753 -0.000000000019 -1582.53337597755 -0.000000000014 -1582.53337598 20 1.578319388849e+03 -6.171851475347e+03 1.793513433882e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199834. IVT= 113630 IEndB= 113630 NGot= 939524096 MDV= 818096791 LenX= 818096791 LenY= 818065374 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.83209874e-01 -1.19947340e+00 -4.71048703e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 0.017343109 -0.030754879 -0.005673047 -0.039257298 0.001613773 0.008219735 0.013188482 -0.018940111 -0.009360538 -0.030839894 0.040165959 0.008665515 0.048903902 0.002836561 -0.008436854 -0.022974541 0.000248106 0.021737097 0.001516042 0.003457235 0.000682193 -0.007819158 -0.000564312 -0.004434580 -0.023630568 -0.017254946 0.003177901 -0.017808098 0.017611137 0.003846820 -0.014238975 0.010669056 0.003021858 -0.007519424 -0.010860846 -0.000101292 0.031389848 0.001406062 -0.006256737 0.044789171 -0.001001733 -0.007624610 0.000263860 -0.000979696 0.003575147 0.003140661 0.005716644 -0.000228408 -0.001414794 -0.004027293 0.000040055 0.002338888 -0.002630828 -0.007780167 0.001289647 -0.000431160 0.003951035 0.001339140 0.003721269 -0.007021125 0.048903902 0.015836192 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1582.55713704943 -1582.55738355001 -0.000246500575 -1582.55737552795 0.000008022056 -1582.55738413007 -0.000008602116 -1582.55753170332 -0.000147573252 -1582.55752432340 0.000007379915 -1582.55753211448 -0.000007791077 -1582.55753185996 0.000000254526 -1582.55753234416 -0.000000484208 -1582.55753234549 -0.000000001321 -1582.55753234584 -0.000000000352 -1582.55753234586 -0.000000000019 -1582.55753234585 0.000000000008 -1582.55753235 13 1.577154582068e+03 -6.108087637030e+03 1.762536893881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199834. IVT= 113630 IEndB= 113630 NGot= 939524096 MDV= 818096791 LenX= 818096791 LenY= 818065374 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 -100.740075 -100.737027 -18.839960 -18.823069 -18.821418 -18.794388 -14.236186 -10.063310 -10.032043 -10.015424 -10.013129 -10.012831 -9.973127 -9.968456 -9.925249 -9.218840 -9.215949 -7.045188 -7.042089 -7.030756 -7.030009 -7.027828 -7.027353 -1.133687 -1.044030 -0.979031 -0.975450 -0.867676 -0.827289 -0.808960 -0.752024 -0.730935 -0.697991 -0.678238 -0.602411 -0.585478 -0.557102 -0.507873 -0.505040 -0.491223 -0.476604 -0.462273 -0.458890 -0.440744 -0.436820 -0.427486 -0.405637 -0.402490 -0.392047 -0.379675 -0.367717 -0.355338 -0.342572 -0.317195 -0.308681 -0.300417 -0.297961 -0.286451 -0.276667 -0.273968 -0.266073 -0.257567 -0.249552 -0.160490 -0.091627 -0.079617 -0.073047 -0.068628 -0.028054 0.031241 0.041365 0.061148 0.098781 0.108091 0.114727 0.129380 0.131874 0.137929 0.143832 0.158604 0.168544 0.184742 0.202401 0.215629 0.223644 0.241344 0.243807 0.248548 0.258705 0.278603 0.286399 0.291563 0.310627 0.313275 0.322030 0.329749 0.344166 0.350886 0.356588 0.369108 0.369656 0.393053 0.408615 0.445826 0.453271 0.466123 0.476077 0.486119 0.497362 0.508392 0.518202 0.538610 0.563342 0.572593 0.587777 0.610376 0.617301 0.625743 0.640999 0.653837 0.667884 0.683124 0.686261 0.703858 0.719108 0.724948 0.772266 0.773599 0.806069 0.829473 0.840582 0.854787 0.888685 0.906210 0.917650 0.960561 0.967932 0.986591 1.001098 1.046445 1.063198 1.076034 1.088841 1.110425 1.152241 1.231838 1.273260 1.335074 1.364175 1.543657 1.648395 1.704841 1.763258 5.840140 5.850870 5.868877 5.876913 5.879320 5.889937 8.733225 8.832961 22.199350 22.356922 22.471460 22.529216 22.595132 22.598195 22.620032 22.720944 31.317356 41.430844 41.498478 41.515351 41.545294 217.626825 217.745679 137.016880 137.016862 29.114803 29.116341 29.116603 29.116284 22.047045 15.958098 15.955870 15.955126 15.956033 15.954174 15.953800 15.953166 15.954562 21.398443 21.398211 20.478671 20.478715 20.498040 20.498559 20.497889 20.498050 2.496544 2.497469 2.792719 2.823902 1.830031 2.551984 2.297244 2.368223 1.893017 1.932261 1.911189 1.993175 1.962029 1.962529 2.267949 1.558577 1.699298 1.626566 1.902881 2.146428 2.033506 1.883267 1.498910 1.737932 1.502176 1.746098 1.364646 1.932444 1.561307 1.923096 1.932691 2.294559 2.414526 2.464421 2.508994 2.402327 1.911819 2.320789 2.554139 2.143404 2.468302 1.766058 1.935400 2.380909 2.649648 2.817514 2.859176 2.269421 2.680071 1.696460 1.562985 1.883462 1.794392 1.562399 1.711861 1.754667 1.326707 2.483150 2.095584 2.263590 1.508763 1.337573 1.294576 1.422728 1.616636 1.332243 1.848814 1.648378 1.455961 1.626365 2.495425 1.882611 2.084358 2.126338 2.357256 1.888142 2.330750 1.718255 1.883665 1.644833 2.251598 1.916664 2.465273 2.605013 2.286319 2.664868 2.414725 3.297078 2.442797 2.075611 2.763205 2.773222 2.915257 2.595840 2.692043 2.568283 2.741423 2.923751 2.842015 2.856429 2.845352 2.452629 2.635895 2.689991 2.784557 2.552719 2.631274 2.853563 2.782807 2.794037 2.795232 2.960147 2.887367 3.000168 2.957619 2.874292 2.945686 2.624695 2.914552 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5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74385 1.22399 0.97494 1.00985 1.09569 0.92438 1.80053 1.78434 1.80222 0.22713 0.22864 0.22755 0.89899 0.69063 0.91436 0.88897 0.59175 0.95334 0.74385 1.22400 0.97484 1.01003 1.09330 0.92788 1.78154 1.80350 1.80220 0.22884 0.22695 0.22768 0.65493 0.93618 0.91277 0.54377 0.95457 0.96043 1.13237 0.85928 0.94778 0.90749 0.97285 1.29920 1.15709 0.16680 0.45801 0.36970 1.13277 0.85880 0.99303 0.93201 1.23894 1.00472 1.03937 0.37288 0.25137 0.36547 1.13276 0.85881 0.99121 0.93513 0.87383 1.37761 1.03592 0.17250 0.44426 0.36445 1.13255 0.85910 0.98199 0.85153 1.28829 1.00612 1.07896 0.39568 0.36104 0.22284 1.15966 0.83048 0.89431 0.64615 0.95757 0.98223 0.96903 0.08371 0.14095 0.30795 1.17436 0.81396 0.76793 0.27480 0.78822 0.92740 0.83414 -0.04925 -0.10430 0.16565 1.17436 0.81391 0.76477 0.36953 0.89738 0.81836 0.86116 -0.16132 -0.09011 0.21657 1.17444 0.81391 0.74417 0.70612 0.92216 0.79541 0.83558 0.03822 -0.04997 0.25302 1.17434 0.81400 0.75326 0.57093 0.89519 0.96659 0.76616 0.07951 0.11662 0.19880 1.17437 0.81402 0.75582 0.53206 0.90865 0.93995 0.76864 0.04448 0.08950 0.19427 1.17445 0.81400 0.74663 0.66845 0.77570 0.94691 0.82664 -0.05286 -0.05107 0.24255 1.17479 0.81387 0.82093 0.24181 0.87281 0.69742 0.81787 0.07848 0.14541 0.06145 1.17415 0.81434 0.72844 0.71774 0.85722 0.94973 0.94738 0.13346 0.21512 0.20512 0.49963 0.18500 0.50480 0.20332 0.50221 0.24085 0.50417 0.24501 0.49810 0.22521 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O O O O N C C C C C C C C H H H H H 0.018866 -0.007258 -0.270580 -0.189362 -0.186469 -0.178112 0.027963 0.407071 0.335388 -0.233073 -0.335404 -0.221760 -0.091423 0.275169 -0.742711 0.315366 0.291874 0.256936 0.250824 0.276695 0.00000 -8.10098647e-02 -1.03363459e+00 -5.22044143e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2059 -2.6272 -1.3269 2.9505 -87.9809 -105.7108 -104.1513 -1.7631 -3.1113 1.2748 11.3001 -6.4298 -4.8703 -1.7631 -3.1113 1.2748 142.0035 35.3431 -16.0603 14.6380 8.2349 -7.9069 20.7754 31.5487 1.5542 -0.4586 -3036.4004 -1873.4436 -273.0890 -31.9604 -11.5249 -5.5590 -23.4750 -23.8531 -35.7770 -802.4310 -610.1328 -337.1024 -8.9538 -6.7690 2.6564 0 -1582.5575323 6.614E-9 1.135E-4 8.4013726,-4.7804014,-3.6209712,-1.3107858,-2.3131502,0.9477902 C01 [X(C8H5Cl2N1O4)] -0.0810099 -1.0336346 -0.5220441 @ 0.000008551 -0.000024565 -0.000004926 -0.000132512 -0.000003907 0.000018106 0.000047834 0.000078832 0.000096813 0.000141420 -0.000218356 -0.000010134 -0.000411966 0.000029697 -0.000004073 0.000061181 0.000007164 0.000029691 0.000374070 0.000380643 -0.000005724 0.000066011 -0.000009242 -0.000032459 -0.000085339 -0.000237492 0.000001624 -0.000042428 0.000068975 0.000025364 -0.000058015 0.000041352 0.000021828 -0.000029198 -0.000081355 -0.000003930 0.000232859 -0.000001443 -0.000024381 -0.000169159 -0.000052139 -0.000142162 -0.000029949 0.000081121 -0.000027845 -0.000005816 -0.000030060 -0.000005005 0.000000337 0.000017482 0.000003369 0.000018692 -0.000027616 0.000024655 -0.000003082 -0.000004465 0.000008141 0.000016510 -0.000014624 0.000031048 244.9958999999999 AuxInfo=1/0/N:15,12,11,14,13,10,9,8,2,1,7,6,4,5,3/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:20ClClOO1O1O1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s4s5;s3;s7s8;s1s8;s9;s10;s2s11s12;s3s6;s14;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000037706 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H5Cl2NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.9958999999999 0 1 AuxInfo=1/0/N:15,12,11,14,13,10,9,8,2,1,7,6,4,5,3/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:20ClClOO1O1O1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s4s5;s3;s7s8;s1s8;s9;s10;s2s11s12;s3s6;s14;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6057.inp" -scrdir="/scratch/" chk=000037706-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000037706 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000396 0.000112 0.153534 0.038734 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.197403e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1185.8385955606 176 404 176 63 63 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.9958999999999 AuxInfo=1/0/N:15,12,11,14,13,10,9,8,2,1,7,6,4,5,3/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:20ClClOO1O1O1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s4s5;s3;s7s8;s1s8;s9;s10;s2s11s12;s3s6;s14;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.537732 0.000000 2.984596 6.035915 0.000000 6.430690 5.252312 4.258393 0.000000 5.499523 6.404733 2.704000 2.274247 0.000000 4.105145 6.683235 2.352481 4.781785 3.089994 0.000000 5.330463 5.237093 2.994806 1.290355 1.289040 3.599364 0.000000 2.781392 4.641128 1.398050 3.676486 2.886044 2.786478 2.549733 0.000000 4.093804 4.091295 2.488748 2.374337 2.396625 3.382439 1.488611 1.424308 0.000000 1.804274 4.083064 2.422649 4.792742 4.294807 3.612370 3.817140 1.417374 2.427792 0.000000 4.620222 2.779721 3.772974 2.717288 3.631127 4.498519 2.464692 2.476119 1.412896 2.815976 0.000000 2.771615 2.779213 3.726740 4.993484 5.100843 4.671602 4.310062 2.472189 2.823247 1.406035 2.456408 0.000000 4.078811 1.810165 4.226196 4.113707 4.807502 5.016829 3.755778 2.830998 2.420807 2.417599 1.401121 1.409778 0.000000 3.784844 6.915166 1.457404 4.705878 2.749908 1.234724 3.433698 2.455626 3.278502 3.436432 4.585053 4.696490 5.138617 0.000000 4.705737 8.303727 2.400976 5.593107 3.385861 2.480179 4.380713 3.708577 4.512405 4.679687 5.891638 6.017597 6.504027 1.500404 0.000000 5.712244 2.945548 4.649160 2.339942 3.901789 5.214346 2.629617 3.454030 2.164970 3.907974 1.092282 3.455571 2.188787 5.358532 6.612003 0.000000 2.902669 2.921603 4.596303 6.057523 6.175322 5.484987 5.402577 3.458407 3.915872 2.174842 3.447450 1.092634 2.185591 5.538973 6.825353 4.363957 0.000000 4.384786 8.548243 2.537262 6.222190 4.117490 3.249505 4.993078 3.924027 4.935527 4.688605 6.282749 6.083962 6.742446 2.153018 1.101877 7.091334 6.793543 0.000000 5.369424 9.052557 3.349593 6.338470 4.107494 2.679525 5.158491 4.564514 5.336647 5.463016 6.681385 6.778647 7.280267 2.142034 1.099190 7.376278 7.545883 1.810618 0.000000 5.444360 8.519434 2.751439 5.152148 2.907079 3.084059 4.057945 3.994063 4.520547 5.162081 5.932384 6.436176 6.734591 2.123939 1.104994 6.519291 7.334423 1.781738 1.798926 0.000000 C8H5Cl2NO4 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 0 244.9958999999999 AuxInfo=1/0/N:15,12,11,14,13,10,9,8,2,1,7,6,4,5,3/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:20ClClOO1O1O1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s4s5;s3;s7s8;s1s8;s9;s10;s2s11s12;s3s6;s14;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;; 0.6171111 0.3643424 0.2447320 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= 5886 NPrTT= 29731 LenC2= 5185 LenP2D= 17090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.37D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 168 168 169 169 169 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1582.14188479714 -1582.18727875073 -0.045393953589 -1580.32534382980 1.861934920932 -1582.27763531611 -1.952291486312 -1582.50429211134 -0.226656795230 -1582.51830769976 -0.014015588425 -1582.53379884573 -0.015491145962 -1582.55459907541 -0.020800229687 -1582.55700828557 -0.002409210158 -1582.55722150161 -0.000213216035 -1582.55732049789 -0.000098996287 -1582.55736083529 -0.000040337394 -1582.55738164076 -0.000020805473 -1582.55738705193 -0.000005411175 -1582.55754682863 -0.000159776700 -1582.55754693947 -0.000000110838 -1582.55754686402 0.000000075456 -1582.55754701237 -0.000000148358 -1582.55754723252 -0.000000220143 -1582.55754724211 -0.000000009592 -1582.55754724229 -0.000000000185 -1582.55754724240 -0.000000000104 -1582.55754724239 0.000000000005 -1582.55754724237 0.000000000023 -1582.55754724 24 1.577154578177e+03 -6.108087664725e+03 1.762536943744e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200118. IVT= 113914 IEndB= 113914 NGot= 939524096 MDV= 818096507 LenX= 818096507 LenY= 818065090 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= 15576 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124092483. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.13D-14 1.59D-09 XBig12= 4.59D+02 9.91D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.13D-14 1.59D-09 XBig12= 6.78D+02 7.99D+00. 60 vectors produced by pass 2 Test12= 1.13D-14 1.59D-09 XBig12= 1.69D+00 2.58D-01. 60 vectors produced by pass 3 Test12= 1.13D-14 1.59D-09 XBig12= 2.78D-03 5.39D-03. 56 vectors produced by pass 4 Test12= 1.13D-14 1.59D-09 XBig12= 6.38D-07 1.12D-04. 18 vectors produced by pass 5 Test12= 1.13D-14 1.59D-09 XBig12= 1.17D-10 1.26D-06. 3 vectors produced by pass 6 Test12= 1.13D-14 1.59D-09 XBig12= 3.34D-14 4.19D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 317 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.600 -5.653 146.309 -5.469 0.421 65.023 375.554 -38.427 312.497 -15.952 1.967 122.477 (Enter /mnt/data/applications/G09/g09/l716.exe) PT926.400S Sat May 6 18:29:01 2017 -100.74007 -100.73702 -18.83996 -18.82307 -18.82142 -18.79439 -14.23619 -10.06331 -10.03204 -10.01542 -10.01313 -10.01283 -9.97313 -9.96845 -9.92525 -9.21884 -9.21594 -7.04519 -7.04208 -7.03076 -7.03001 -7.02782 -7.02734 -1.13369 -1.04403 -0.97903 -0.97545 -0.86768 -0.82729 -0.80896 -0.75202 -0.73093 -0.69799 -0.67824 -0.60241 -0.58548 -0.55710 -0.50787 -0.50504 -0.49122 -0.47660 -0.46227 -0.45889 -0.44074 -0.43682 -0.42749 -0.40564 -0.40249 -0.39205 -0.37967 -0.36772 -0.35534 -0.34257 -0.31719 -0.30868 -0.30042 -0.29796 -0.28645 -0.27667 -0.27397 -0.26607 -0.25757 -0.24955 -0.16049 -0.09163 -0.07962 -0.07305 -0.06863 -0.02805 0.03124 0.04137 0.06115 0.09878 0.10809 0.11472 0.12938 0.13187 0.13792 0.14385 0.15861 0.16854 0.18474 0.20240 0.21563 0.22365 0.24133 0.24380 0.24854 0.25871 0.27860 0.28641 0.29157 0.31064 0.31328 0.32200 0.32975 0.34417 0.35088 0.35657 0.36911 0.36967 0.39304 0.40862 0.44582 0.45327 0.46613 0.47608 0.48613 0.49736 0.50841 0.51820 0.53861 0.56335 0.57259 0.58777 0.61038 0.61731 0.62574 0.64100 0.65383 0.66789 0.68313 0.68626 0.70386 0.71910 0.72493 0.77227 0.77362 0.80607 0.82948 0.84058 0.85479 0.88870 0.90621 0.91766 0.96057 0.96794 0.98659 1.00110 1.04645 1.06320 1.07604 1.08885 1.11042 1.15225 1.23184 1.27325 1.33508 1.36417 1.54365 1.64838 1.70484 1.76325 5.84015 5.85089 5.86888 5.87692 5.87933 5.88994 8.73324 8.83297 22.19935 22.35692 22.47146 22.52922 22.59513 22.59819 22.62003 22.72094 31.31735 41.43084 41.49848 41.51535 41.54529 217.62683 217.74568 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 Cl Cl O O O O N C C C C C C C C H H H H H 0.018842 -0.007270 -0.270582 -0.189367 -0.186434 -0.178093 0.027953 0.407132 0.335468 -0.233143 -0.335410 -0.221790 -0.091386 0.275109 -0.742695 0.315345 0.291872 0.256933 0.250821 0.276695 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 Cl Cl O O O O N C C C C C C C C 0.018842 -0.007270 -0.270582 -0.189367 -0.186434 -0.178093 0.027953 0.407132 0.335468 -0.233143 -0.020064 0.070083 -0.091386 0.275109 0.041754 0.00000 -5.68080354e-02 -1.06060888e+00 -4.68317046e-01 1.84600118e+02 -5.65282655e+00 1.46308975e+02 -5.46883721e+00 4.21184235e-01 6.50225457e+01 -1.2814 -0.0028 -0.0021 -0.0013 4.8832 7.8219 14.1651 45.8215 63.6954 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 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 14.0788 45.8204 63.6942 83.0125 108.0286 119.1538 151.5793 168.0270 176.0829 190.7718 273.1513 309.7160 338.5382 339.2380 372.9841 414.6446 429.7344 472.2966 523.6313 537.6318 584.6685 607.5831 642.6637 690.0283 702.6540 750.6878 772.1523 823.6534 867.5220 877.1171 912.2976 979.4289 1038.7528 1067.5488 1115.6400 1139.0474 1183.9358 1198.4006 1220.8260 1352.4643 1368.9816 1382.8681 1386.1845 1441.0507 1449.5773 1451.8455 1559.4280 1586.3373 1720.3306 3011.3618 3103.7006 3148.8972 3185.6825 3192.0553 11.7679 9.9169 3.9638 4.9733 1.1845 10.5986 10.2536 18.6871 14.5477 5.0907 5.1895 11.4788 14.7004 10.5498 9.8523 8.1773 5.5462 5.5997 3.3164 5.3298 5.4540 5.4606 5.9286 11.0879 9.6750 8.7838 9.0464 10.8789 7.6950 1.4495 1.4009 2.4060 1.6299 2.6594 2.7767 3.3957 1.6120 7.8333 4.1239 4.5539 9.6441 1.2556 5.0188 4.1785 1.0526 1.0577 9.4771 8.5133 10.9689 1.0373 1.0956 1.1021 1.0938 1.0928 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