Gaussian 09 GINC-KIMIK2073 CBGUSER 000225929 EM64L-G09RevD.01 9-Dec-2017 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 201.56549999999993 0 1 AuxInfo=1/0/N:9,5,10,11,12,13,8,7,14,6,1,4,2,3/E:(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24ClO1O1NCC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;s2s3;;s4s5;;s6s7;s5;s7;s7;s10;s11;s1s12s13;s5;s5;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26409.inp" -scrdir="/scratch/" chk=000225929.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225929 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 5 5 5 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 4 4 6 6 9 15 16 8 8 10 11 17 18 19 20 12 21 13 22 14 23 14 24 1.7234 1.2226 1.2186 1.4952 1.4986 1.5269 1.1162 1.1118 1.3433 1.4695 1.4072 1.4048 1.1045 1.0999 1.0971 1.098 1.3955 1.0908 1.3964 1.0958 1.3981 1.0907 1.3969 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 6 9 9 15 4 4 5 8 8 10 6 6 7 5 5 5 18 18 19 7 7 12 7 7 13 10 10 14 11 11 14 1 1 12 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 6 6 9 15 16 15 16 16 5 8 8 10 11 11 7 17 17 18 19 20 19 20 20 12 21 21 13 22 22 14 23 23 14 24 24 12 13 13 124.565 117.3963 118.0381 111.4473 110.0675 109.7239 109.623 110.328 105.4822 114.6725 117.8399 127.4872 118.9506 121.1349 119.895 125.2216 120.2317 114.5461 111.5952 110.9761 111.6635 107.6477 107.7155 107.0219 120.2182 120.0999 119.6808 120.3158 119.7716 119.9123 118.8126 120.6468 120.5403 118.7604 120.651 120.5886 118.9765 119.0297 121.9938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 15 15 16 16 6 6 6 15 15 15 16 16 16 4 4 5 5 10 10 11 11 8 8 11 11 8 8 10 10 7 7 21 21 7 7 22 22 10 10 23 23 11 11 24 24 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 8 5 8 4 8 4 8 4 8 18 19 20 18 19 20 18 19 20 7 17 7 17 6 17 6 17 12 21 12 21 13 22 13 22 14 23 14 23 14 24 14 24 1 13 1 13 1 12 1 12 -164.9719 15.2463 15.3135 -164.4683 85.657 -94.5862 -36.1896 143.5672 -151.8398 27.917 59.4796 179.5423 -61.1417 -178.4169 -58.3542 60.9618 -62.6757 57.3869 176.7029 179.9485 0.2523 0.1985 -179.4977 -129.653 50.0584 51.957 -128.3315 -179.0998 1.2922 -0.6894 179.7026 178.5646 -1.2551 0.1897 -179.63 0.6705 -179.5346 -179.7199 0.0751 0.3108 -179.7058 -179.8698 0.1137 179.7669 -0.1624 -0.0283 -179.9576 179.7424 -0.3283 -0.241 179.6883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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= 5886 NPrTT= 29726 LenC2= 5304 LenP2D= 17994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 7.51D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00414 0.00539 0.00920 0.01383 0.01795 0.02040 0.02075 0.02110 0.02120 0.02127 0.02133 0.02134 0.02151 0.02156 0.03731 0.04610 0.05491 0.05509 0.05692 0.09384 0.10026 0.12922 0.14760 0.15863 0.15990 0.15999 0.16002 0.16009 0.16045 0.16221 0.18942 0.21342 0.21968 0.23049 0.23505 0.24427 0.24992 0.25084 0.25221 0.27596 0.29773 0.30617 0.31958 0.32348 0.32785 0.33313 0.33747 0.33839 0.33997 0.34030 0.34597 0.34729 0.34747 0.34825 0.39260 0.40048 0.41631 0.43197 0.45153 0.45454 0.46068 0.47249 0.60411 0.77322 0.94959 RFO step: Lambda=-1.49857715D-07. 1 2 0.00106387 0.00000059 0.00000065 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.43325 2.44499 2.44763 2.83126 2.85110 2.93508 2.08660 2.08643 2.59116 2.77101 2.69969 2.69838 2.07726 2.08901 2.08712 2.08462 2.65915 2.07128 2.66145 2.06398 2.66390 2.06627 2.66453 2.06693 2.15077 2.09075 2.04161 1.98253 1.89119 1.89436 1.88823 1.93159 1.87246 1.99859 2.01040 2.27390 2.04283 2.18385 2.05610 2.26566 2.00061 2.01675 1.95387 1.92341 1.92325 1.88963 1.88666 1.88518 2.12428 2.08088 2.07795 2.11340 2.10295 2.06605 2.06966 2.10996 2.10354 2.07973 2.10480 2.09860 2.08080 2.07966 2.12263 3.12892 0.01058 -0.02296 -3.14130 1.43442 -1.73475 -0.66432 2.44970 -2.69233 0.42168 1.00637 3.11051 -1.09388 3.10679 -1.07226 1.00653 -1.12961 0.97452 3.05332 -3.11048 0.05225 0.05884 -3.06162 -2.81823 0.30207 0.35457 -2.80832 3.13469 0.00605 -0.03575 3.11879 3.13590 0.03770 0.02573 -3.07247 0.01889 -3.12924 -3.13564 -0.00058 0.00054 -3.12985 3.09964 -0.03075 3.13603 0.00896 0.00095 -3.12613 3.13756 -0.01854 -0.01520 3.11189 0.00013 -0.00004 -0.00004 0.00006 0.00004 0.00009 -0.00001 -0.00001 0.00006 0.00004 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00005 0.00000 0.00004 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00007 0.00006 0.00002 -0.00005 0.00001 0.00004 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00006 -0.00003 -0.00003 -0.00004 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00005 -0.00003 -0.00007 0.00001 0.00023 -0.00012 0.00003 0.00009 0.00017 -0.00008 -0.00002 -0.00008 -0.00005 -0.00003 -0.00005 0.00005 -0.00002 0.00008 -0.00005 -0.00008 -0.00003 -0.00011 -0.00004 -0.00016 0.00003 0.00013 -0.00037 0.00019 0.00019 0.00017 -0.00019 0.00005 -0.00013 -0.00017 0.00029 0.00008 -0.00012 0.00003 -0.00010 -0.00003 0.00012 -0.00024 0.00014 0.00002 0.00002 0.00007 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00006 -0.00007 -0.00009 0.00006 0.00003 -0.00012 0.00002 0.00010 -0.00011 -0.00006 0.00017 0.00016 -0.00010 0.00056 0.00030 0.00058 0.00087 0.00047 0.00077 0.00021 0.00050 -0.00013 -0.00017 -0.00007 -0.00001 -0.00005 0.00005 0.00004 0.00000 0.00010 -0.00009 -0.00016 -0.00039 -0.00045 0.00013 0.00020 0.00019 0.00025 0.00011 0.00008 0.00006 0.00003 -0.00009 -0.00013 -0.00004 -0.00008 -0.00003 0.00002 0.00000 0.00006 -0.00001 0.00000 0.00003 0.00004 -0.00002 -0.00002 -0.00008 -0.00008 0.00005 0.00005 0.00003 0.00003 0.00034 0.00001 0.00000 0.00027 0.00005 0.00018 0.00005 -0.00006 0.00001 -0.00006 -0.00001 0.00000 0.00004 -0.00002 0.00002 -0.00001 0.00004 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00008 0.00017 -0.00010 -0.00017 0.00003 0.00014 0.00001 -0.00009 0.00010 -0.00008 0.00017 -0.00009 -0.00005 -0.00001 0.00006 0.00022 -0.00008 -0.00015 -0.00014 -0.00001 -0.00007 0.00009 0.00010 0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00006 0.00004 0.00002 -0.00005 0.00000 0.00005 -0.00005 -0.00003 0.00009 0.00108 0.00111 0.00103 0.00105 0.00061 0.00058 0.00068 0.00065 0.00047 0.00045 -0.00031 -0.00030 -0.00030 -0.00037 -0.00035 -0.00035 -0.00030 -0.00029 -0.00029 -0.00053 0.00008 -0.00050 0.00012 -0.00014 -0.00075 -0.00039 -0.00101 0.00002 -0.00005 0.00026 0.00019 0.00006 -0.00002 -0.00020 -0.00028 -0.00014 -0.00011 -0.00006 -0.00004 0.00002 -0.00006 0.00009 0.00002 0.00017 -0.00006 0.00014 -0.00009 -0.00011 0.00012 -0.00003 0.00019 0.00049 -0.00004 -0.00003 0.00020 0.00006 0.00040 -0.00007 -0.00003 0.00009 0.00011 -0.00009 -0.00001 -0.00004 -0.00008 -0.00002 -0.00006 0.00010 -0.00001 0.00011 -0.00005 -0.00009 -0.00004 -0.00009 -0.00004 -0.00023 0.00020 0.00003 -0.00054 0.00022 0.00033 0.00018 -0.00028 0.00015 -0.00021 0.00000 0.00021 0.00004 -0.00012 0.00009 0.00012 -0.00011 -0.00003 -0.00038 0.00013 -0.00006 0.00011 0.00017 0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00006 -0.00004 -0.00014 0.00010 0.00005 -0.00017 0.00002 0.00015 -0.00017 -0.00009 0.00026 0.00124 0.00101 0.00159 0.00136 0.00119 0.00145 0.00115 0.00142 0.00069 0.00095 -0.00044 -0.00047 -0.00037 -0.00038 -0.00040 -0.00031 -0.00026 -0.00029 -0.00019 -0.00062 -0.00007 -0.00088 -0.00034 0.00000 -0.00055 -0.00021 -0.00076 0.00014 0.00003 0.00033 0.00022 -0.00004 -0.00015 -0.00024 -0.00036 -0.00017 -0.00008 -0.00006 0.00002 0.00000 -0.00006 0.00012 0.00006 0.00014 -0.00008 0.00006 -0.00017 -0.00006 0.00017 0.00000 0.00023 3.43374 2.44495 2.44760 2.83146 2.85116 2.93549 2.08653 2.08641 2.59126 2.77112 2.69960 2.69837 2.07722 2.08893 2.08711 2.08456 2.65925 2.07126 2.66156 2.06393 2.66382 2.06623 2.66443 2.06689 2.15054 2.09095 2.04165 1.98199 1.89142 1.89468 1.88840 1.93130 1.87261 1.99839 2.01041 2.27410 2.04287 2.18373 2.05619 2.26578 2.00050 2.01672 1.95350 1.92354 1.92319 1.88974 1.88682 1.88522 2.12427 2.08088 2.07797 2.11339 2.10301 2.06601 2.06952 2.11006 2.10359 2.07956 2.10482 2.09875 2.08063 2.07958 2.12289 3.13016 0.01159 -0.02137 -3.13995 1.43561 -1.73330 -0.66316 2.45112 -2.69164 0.42263 1.00593 3.11004 -1.09425 3.10641 -1.07267 1.00623 -1.12988 0.97423 3.05313 -3.11110 0.05217 0.05796 -3.06195 -2.81823 0.30152 0.35436 -2.80908 3.13483 0.00609 -0.03543 3.11902 3.13587 0.03755 0.02549 -3.07283 0.01872 -3.12932 -3.13570 -0.00056 0.00054 -3.12991 3.09976 -0.03069 3.13618 0.00887 0.00101 -3.12630 3.13750 -0.01838 -0.01520 3.11211 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000026 0.005026 0.001064 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.904569e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 5 5 5 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 4 4 6 6 9 15 16 8 8 10 11 17 18 19 20 12 21 13 22 14 23 14 24 1.8168 1.2938 1.2952 1.4982 1.5087 1.5532 1.1042 1.1041 1.3712 1.4664 1.4286 1.4279 1.0992 1.1055 1.1045 1.1031 1.4072 1.0961 1.4084 1.0922 1.4097 1.0934 1.41 1.0938 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 6 6 6 9 9 15 4 4 5 8 8 10 6 6 7 5 5 5 18 18 19 7 7 12 7 7 13 10 10 14 11 11 14 1 1 12 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 6 6 9 15 16 15 16 16 5 8 8 10 11 11 7 17 17 18 19 20 19 20 20 12 21 21 13 22 22 14 23 23 14 24 24 12 13 13 123.2303 119.7911 116.9758 113.5905 108.3572 108.5387 108.1873 110.6717 107.2843 114.511 115.1876 130.2847 117.0457 125.1253 117.8061 129.8128 114.6263 115.551 111.9487 110.2034 110.1939 108.2679 108.0974 108.0126 121.7125 119.2256 119.0578 121.0887 120.4901 118.3759 118.583 120.892 120.524 119.1598 120.5963 120.2408 119.2209 119.156 121.618 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 3 9 9 15 15 16 16 6 6 6 15 15 15 16 16 16 4 4 5 5 10 10 11 11 8 8 11 11 8 8 10 10 7 7 21 21 7 7 22 22 10 10 23 23 11 11 24 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 8 5 8 4 8 4 8 4 8 18 19 20 18 19 20 18 19 20 7 17 7 17 6 17 6 17 12 21 12 21 13 22 13 22 14 23 14 23 14 24 14 24 1 13 1 13 1 12 1 179.2741 0.606 -1.3154 -179.9835 82.1863 -99.3938 -38.0625 140.3574 -154.2592 24.1607 57.661 178.219 -62.6746 178.0058 -61.4362 57.6702 -64.7221 55.8358 174.9423 -178.2174 2.9936 3.3713 -175.4177 -161.4725 17.3073 20.3154 -160.9048 179.6046 0.3469 -2.0485 178.6938 179.6741 2.16 1.4743 -176.0398 1.0821 -179.2921 -179.659 -0.0332 0.0309 -179.3272 177.5963 -1.7619 179.6815 0.5131 0.0543 -179.1141 179.7687 -1.0624 -0.8708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 201.56549999999993 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-0.12006 0.06166 0.00053 0.00495 0.00940 -0.01327 0.09436 0.01435 0.00502 0.00094 -0.05006 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74381 1.22405 0.97434 1.00999 1.08798 0.92486 1.78376 1.80301 1.80219 0.22820 0.22690 0.22753 0.68930 0.93131 0.91460 0.53029 0.93794 0.95664 1.13259 0.85894 0.98101 0.90946 1.35817 0.99889 0.99391 0.42717 0.27756 0.25535 1.13260 0.85894 0.98167 0.90946 1.14572 1.12351 1.08160 0.29687 0.34974 0.30683 1.15951 0.83054 0.90302 0.56025 1.02856 0.97918 0.97081 0.18352 0.19928 0.13947 1.17420 0.81425 0.71874 0.68669 0.95461 0.84756 0.89564 0.21890 0.06697 0.14973 1.17446 0.81391 0.77114 0.33877 0.79340 0.89098 0.86566 -0.04940 -0.03817 0.04832 1.17432 0.81394 0.75603 0.40956 0.90753 0.91950 0.79671 -0.11762 -0.22397 0.17756 1.17436 0.81391 0.75132 0.60767 0.92006 0.89439 0.80640 0.06704 0.19177 0.18864 1.17423 0.81433 0.72789 0.67954 0.93198 0.87850 0.90785 0.22270 0.14636 0.19323 1.17437 0.81402 0.75406 0.54544 0.91933 0.93264 0.77156 0.04461 0.18627 0.22159 1.17437 0.81394 0.75549 0.53378 0.93180 0.91825 0.77219 0.08817 0.11286 0.22797 1.17435 0.81405 0.75266 0.51625 0.93427 0.91135 0.78547 0.06879 0.03848 0.21469 1.17435 0.81405 0.75249 0.51105 0.92088 0.92756 0.78405 0.00913 0.12799 0.20924 1.17438 0.81397 0.75578 0.61324 0.80111 0.95529 0.83950 -0.05790 0.02735 0.22993 0.50171 0.23720 0.50736 0.25760 0.50238 0.22024 0.51861 0.27258 0.51335 0.25055 0.51183 0.24917 0.51616 0.22966 0.51595 0.25833 0.51297 0.22594 0.51307 0.22590 3.1291 -1.1287 0.5900 3.3783 -113.6707 -80.3073 -90.6664 7.1216 -0.8017 2.6606 -18.7892 14.5742 4.2151 7.1216 -0.8017 2.6606 -29.5553 20.2625 -16.9221 -18.8579 -7.4631 -6.3171 -32.8200 2.4665 -2.7705 0.0753 -5235.1982 -725.2273 -241.8132 80.6018 71.9484 5.3911 47.7815 35.8729 35.6766 -877.8944 -849.1914 -167.9642 54.8172 4.1642 1.6056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.56549999999993 AuxInfo=1/0/N:9,5,10,11,12,13,8,7,14,6,1,4,2,3/E:(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24ClO1O1NCC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;s2s3;;s4s5;;s6s7;s5;s7;s7;s10;s11;s1s12s13;s5;s5;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.774356 0.000000 9.497257 2.277794 0.000000 8.490658 1.293834 1.295233 0.000000 7.306188 3.726136 2.720638 2.529144 0.000000 7.116210 2.417629 2.383878 1.498236 1.508737 0.000000 4.649529 4.171733 4.935472 3.853370 3.286367 2.570039 0.000000 6.112970 2.727198 3.586349 2.423523 2.613751 1.371185 1.466356 0.000000 7.791623 4.473555 3.235076 3.306001 1.553179 2.562079 4.104787 3.564805 0.000000 4.096261 4.847677 6.037135 4.845778 4.649890 3.772680 1.428614 2.469049 5.528643 0.000000 4.101353 5.235912 5.514360 4.648343 3.280593 3.192014 1.427922 2.568777 3.773992 2.446036 0.000000 2.790786 6.250438 7.344748 6.193746 5.665600 5.012532 2.476792 3.781906 6.440531 1.407164 2.835506 0.000000 2.790149 6.555818 6.918051 6.037994 4.600553 4.586621 2.469692 3.844361 5.002326 2.822346 1.408381 2.461580 0.000000 1.816797 6.967943 7.703050 6.676914 5.622946 5.319343 2.832743 4.296484 6.200513 2.421854 2.430397 1.409677 1.410007 0.000000 8.212928 3.875094 2.377875 2.616826 1.104181 2.131862 4.197287 3.377143 2.168447 5.477797 4.285503 6.532128 5.564926 6.546841 0.000000 6.505274 4.503967 3.749190 3.417904 1.104094 2.134143 2.970983 2.781073 2.200481 4.287506 2.684439 5.108995 3.854604 4.910304 1.778390 0.000000 6.612512 2.233116 3.782847 2.493232 3.533079 2.084375 2.179215 1.099240 4.445098 2.627066 3.487903 4.028152 4.635500 4.831075 4.148281 3.823755 0.000000 7.147534 4.747183 3.966527 3.757183 2.217637 2.837615 3.747299 3.466099 1.105455 5.133447 3.259472 5.934393 4.397398 5.610748 3.105221 2.601001 4.349188 0.000000 8.135978 5.483750 3.998214 4.259220 2.194778 3.506338 4.876245 4.505936 1.104459 6.301133 4.304841 7.085116 5.373233 6.671235 2.515949 2.518249 5.449558 1.790889 0.000000 8.729548 4.191585 2.722924 3.072253 2.193665 2.847747 4.789563 3.979157 1.103132 6.172199 4.674087 7.201723 5.956035 7.089692 2.490542 3.109570 4.664883 1.787887 1.786122 0.000000 4.953979 4.501691 6.031132 4.773317 5.113792 3.990859 2.184348 2.653643 6.087324 1.096072 3.441243 2.163261 3.918379 3.413947 5.831530 4.909812 2.355252 5.778518 6.946984 6.591709 0.000000 4.943706 5.239969 5.092529 4.437418 2.652971 2.985696 2.194204 2.837840 2.849900 3.445323 1.092211 3.926705 2.153737 3.411679 3.688652 2.103833 3.877361 2.326046 3.274117 3.828662 4.357970 0.000000 2.923689 6.924878 8.210625 7.014667 6.683791 5.936428 3.468957 4.649605 7.503952 2.180736 3.928888 1.093423 3.450118 2.179103 7.510444 6.141940 4.706329 7.000412 8.168784 8.232726 2.500982 5.019895 0.000000 2.917494 7.410027 7.532720 6.774870 5.042344 5.298054 3.462258 4.742341 5.223009 3.915883 2.178994 3.448335 1.093775 2.176673 5.986126 4.234665 5.609597 4.578930 5.395343 6.234116 5.011834 2.484423 4.347314 0.000000 1.6030443 0.2369764 0.2096061 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= 162 162 162 162 162 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 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= 5886 NPrTT= 29726 LenC2= 5259 LenP2D= 17742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 7.65D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 161 161 161 162 162 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1050.98304205216 -1050.99572285348 -0.012680801321 -1051.31455810957 -0.318835256088 -1051.27038929354 0.044168816026 -1051.32747230762 -0.057083014075 -1051.36145930800 -0.033987000383 -1051.36221260238 -0.000753294378 -1051.36238523908 -0.000172636696 -1051.36241173502 -0.000026495948 -1051.36238649467 0.000025240359 -1051.36238586248 0.000000632183 -1051.36238671693 -0.000000854445 -1051.36238671025 0.000000006682 -1051.36238681763 -0.000000107379 -1051.36238682131 -0.000000003683 -1051.36238682158 -0.000000000271 -1051.36238682159 -0.000000000010 -1051.36238682159 0.000000000003 -1051.36238682 18 1.048252696846e+03 -4.311308288954e+03 1.292126024182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23106340e+00 -4.44067986e-01 2.32121455e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.045037987 -0.007796856 0.003081803 -0.015351274 0.061765975 -0.070516383 -0.067755784 -0.038849247 0.060274243 0.070461270 -0.014427576 0.003485302 0.002406256 0.003152061 0.017970652 -0.003926531 -0.012254010 0.010975953 -0.011935964 0.002019312 0.000680091 0.009259148 0.017740469 -0.012286612 -0.003151655 -0.010697681 -0.002814717 -0.000126580 0.006890476 -0.001613501 -0.002984939 -0.009789773 -0.000942932 0.002125932 0.007631386 0.002573833 -0.000329799 -0.007555678 -0.002109727 -0.021539121 0.003721949 -0.001338496 0.003132410 0.000684977 -0.007169498 -0.002157223 0.000552545 -0.004597765 -0.004792345 -0.002464505 0.004855607 -0.001638884 -0.002031898 -0.001360136 0.000783441 -0.003847543 0.003354325 -0.004183892 0.000430199 -0.002042850 -0.001484571 0.002635264 0.000389684 0.004626288 0.003215399 -0.000936876 0.001923674 0.001082552 0.000635327 0.001602157 -0.001807799 -0.000547329 0.070516383 0.019900050 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1051.38848205109 -1051.38867519919 -0.000193148098 -1051.38867124712 0.000003952064 -1051.38867554304 -0.000004295916 -1051.38867583950 -0.000000296462 -1051.38872591304 -0.000050073543 -1051.38872612169 -0.000000208652 -1051.38872593004 0.000000191659 -1051.38872614478 -0.000000214745 -1051.38872617736 -0.000000032579 -1051.38872618051 -0.000000003149 -1051.38872618055 -0.000000000045 -1051.38872618059 -0.000000000032 -1051.38872618058 0.000000000010 -1051.38872618 14 1.047289870609e+03 -4.265795904007e+03 1.270006597163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 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 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 -100.723536 -18.797241 -18.795466 -14.204669 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57.405758 57.397169 57.381830 57.397263 57.398741 57.380870 80.068346 105.850652 105.839325 561.921349 1.047289870609D+03 PT1775.400S Sat Dec 9 05:53:10 2017 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 N C C C C C C C C C C H H H H H H H H H H 0.003296 -0.193057 -0.186947 0.045854 -0.527288 0.390936 0.386431 -0.415557 -0.676607 -0.363885 -0.328800 -0.210354 -0.230791 -0.152660 0.261091 0.235035 0.277377 0.208817 0.236100 0.238994 0.254174 0.225720 0.261091 0.261030 0.00000 -9.97893 -9.95661 -9.94824 -9.94553 -9.94507 -9.94493 -9.94448 -9.92579 -9.90304 -9.20253 -7.02829 -7.01470 -7.01406 -1.10370 -0.94838 -0.83558 -0.80069 -0.77782 -0.71871 -0.71419 -0.69325 -0.63630 -0.59557 -0.58493 -0.56391 -0.51136 -0.48717 -0.47563 -0.46279 -0.45107 -0.44338 -0.43301 -0.41629 -0.41231 -0.40055 -0.39164 -0.37672 -0.36072 -0.35331 -0.34086 -0.33264 -0.32274 -0.32046 -0.28771 -0.27874 -0.26464 -0.26393 -0.25456 -0.23373 -0.23101 -0.14171 -0.07893 -0.07410 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0.04610 -0.29345 -0.34144 1.05824 -0.22862 1.09731 0.61696 0.26504 2.21836 -0.95918 -1.01656 -0.07190 1.51345 0.57700 0.09975 1.43914 0.07970 0.28982 0.35375 0.72629 -0.22892 -0.28573 -0.00161 -0.09575 0.27359 -0.34016 0.73594 -2.20627 0.76545 -0.57719 -0.42797 0.12271 -0.01902 -1.48002 -0.20128 1.06486 -0.31577 -0.02491 -2.50813 2.06060 -1.04491 0.50384 0.54979 2.62631 -0.11359 0.04959 0.00239 -0.09501 0.04555 -0.24039 -0.05664 0.04427 -0.07192 0.13662 0.03944 0.01506 0.03512 -0.00719 -0.00244 0.10516 0.00993 0.00170 0.00239 -0.04907 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22401 0.97470 1.01024 1.09031 0.92769 1.78199 1.80323 1.80220 0.22882 0.22713 0.22782 0.66023 0.93100 0.91122 0.55842 0.95853 0.97125 1.13275 0.85884 0.98933 0.93320 1.36057 0.90370 1.02505 0.45188 0.22236 0.34528 1.13276 0.85884 0.98998 0.93590 1.07438 1.15854 1.05317 0.29279 0.35254 0.36655 1.15970 0.83048 0.89782 0.64165 0.99567 0.94931 0.95522 0.16749 0.10177 0.26972 1.17422 0.81422 0.72121 0.68148 0.95461 0.83761 0.89709 0.20336 0.07014 0.15657 1.17449 0.81391 0.76703 0.37089 0.79334 0.89533 0.83721 -0.06591 -0.11266 0.13811 1.17436 0.81393 0.75579 0.43526 0.90503 0.91665 0.78115 -0.12198 -0.32036 0.21302 1.17438 0.81388 0.75246 0.63613 0.91457 0.93523 0.75987 0.02369 0.18464 0.20686 1.17425 0.81437 0.72578 0.69107 0.93336 0.87634 0.89254 0.23598 0.16412 0.17667 1.17441 0.81400 0.75604 0.55868 0.92035 0.93670 0.74508 0.06734 0.15683 0.23826 1.17439 0.81396 0.75428 0.56771 0.92540 0.93320 0.74904 0.07205 0.11813 0.23874 1.17437 0.81407 0.75202 0.54287 0.93005 0.92105 0.76845 0.05631 0.03988 0.22422 1.17438 0.81406 0.75284 0.53110 0.91615 0.93475 0.76749 0.00462 0.10532 0.22846 1.17452 0.81396 0.75295 0.65339 0.75924 0.95508 0.81236 -0.04364 -0.01047 0.24660 0.50621 0.23261 0.51285 0.26067 0.50393 0.22104 0.51133 0.27494 0.51051 0.26032 0.50785 0.24013 0.51354 0.23988 0.51654 0.22970 0.51067 0.22598 0.51072 0.22835 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 N C C C C C C C C C C H H H H H H H H H H -0.032619 -0.222958 -0.215448 0.031174 -0.510509 0.388278 0.447138 -0.401721 -0.684462 -0.367697 -0.346911 -0.223292 -0.229184 -0.113998 0.261180 0.226476 0.275031 0.213730 0.229168 0.252015 0.246580 0.253763 0.263341 0.260928 0.00000 1.43733825e+00 -6.19963434e-01 1.54426033e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6533 -1.5758 0.3925 3.9980 -115.8450 -81.1027 -90.5026 8.1807 -0.6280 -0.8023 -20.0282 14.7141 5.3142 8.1807 -0.6280 -0.8023 -45.2342 4.0836 -22.3354 -13.6834 -15.0593 -11.8515 -46.8535 -0.3192 -6.1141 -4.2725 -5687.2762 -835.5532 -177.2630 -6.8550 138.8825 -49.9343 42.3309 106.5855 52.7430 -970.2109 -883.6107 -181.7225 27.2518 22.5405 -32.8864 0 -1051.3887262 3.413E-9 4.64E-5 -14.8904955,10.9395405,3.950955,6.0821467,-0.4669111,-0.5964689 C01 [X(C10H10Cl1N1O2)] 1.4373383 -0.6199634 0.154426 @ 0.000126971 -0.000009771 0.000000605 -0.000049853 -0.000031459 0.000032045 0.000006708 0.000056944 0.000003244 -0.000016398 -0.000006281 -0.000039842 0.000008024 0.000076997 0.000119953 -0.000000784 -0.000004987 -0.000009751 0.000067109 0.000059784 -0.000014228 0.000018796 -0.000015710 -0.000029665 -0.000017633 -0.000091488 -0.000101828 -0.000061303 -0.000023182 0.000018947 -0.000059417 -0.000002823 0.000001864 0.000094473 0.000008766 -0.000005569 0.000096691 -0.000029915 -0.000002645 -0.000218357 0.000026808 -0.000008376 0.000007256 -0.000000220 -0.000008877 -0.000013952 -0.000032039 -0.000007331 0.000001221 -0.000008774 0.000009359 -0.000000496 0.000018600 0.000027289 0.000000561 -0.000001811 -0.000005968 0.000013552 0.000001662 0.000017871 -0.000002043 -0.000003249 0.000003329 0.000011934 0.000012908 -0.000000321 -0.000003323 -0.000010232 -0.000000345 -0.000009736 0.000009473 0.000000237 201.56549999999993 AuxInfo=1/0/N:9,5,10,11,12,13,8,7,14,6,1,4,2,3/E:(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24ClO1O1NCC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;s2s3;;s4s5;;s6s7;s5;s7;s7;s10;s11;s1s12s13;s5;s5;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000225929 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H10ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 201.56549999999993 0 1 AuxInfo=1/0/N:9,5,10,11,12,13,8,7,14,6,1,4,2,3/E:(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24ClO1O1NCC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;s2s3;;s4s5;;s6s7;s5;s7;s7;s10;s11;s1s12s13;s5;s5;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18466.inp" -scrdir="/scratch/" chk=000225929-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 000225929 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000249 0.000073 0.072300 0.025807 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.536747e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 897.1107129146 168 388 168 55 55 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 0 201.56549999999993 AuxInfo=1/0/N:9,5,10,11,12,13,8,7,14,6,1,4,2,3/E:(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24ClO1O1NCC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;s2s3;;s4s5;;s6s7;s5;s7;s7;s10;s11;s1s12s13;s5;s5;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.774355 0.000000 9.497257 2.277794 0.000000 8.490658 1.293834 1.295233 0.000000 7.306187 3.726136 2.720639 2.529145 0.000000 7.116210 2.417629 2.383878 1.498236 1.508737 0.000000 4.649529 4.171733 4.935473 3.853371 3.286367 2.570040 0.000000 6.112970 2.727197 3.586349 2.423522 2.613750 1.371184 1.466357 0.000000 7.791623 4.473555 3.235076 3.306001 1.553178 2.562079 4.104786 3.564805 0.000000 4.096261 4.847677 6.037135 4.845778 4.649890 3.772680 1.428614 2.469050 5.528643 0.000000 4.101352 5.235912 5.514361 4.648343 3.280592 3.192015 1.427922 2.568777 3.773992 2.446037 0.000000 2.790785 6.250438 7.344749 6.193746 5.665600 5.012533 2.476792 3.781907 6.440532 1.407164 2.835507 0.000000 2.790149 6.555818 6.918051 6.037994 4.600552 4.586621 2.469691 3.844361 5.002326 2.822346 1.408380 2.461581 0.000000 1.816797 6.967942 7.703050 6.676914 5.622945 5.319343 2.832743 4.296484 6.200513 2.421853 2.430397 1.409677 1.410007 0.000000 8.212927 3.875094 2.377875 2.616826 1.104181 2.131862 4.197287 3.377142 2.168447 5.477797 4.285502 6.532128 5.564925 6.546840 0.000000 6.505273 4.503967 3.749190 3.417904 1.104093 2.134143 2.970983 2.781072 2.200481 4.287506 2.684439 5.108995 3.854604 4.910304 1.778390 0.000000 6.612512 2.233116 3.782848 2.493232 3.533079 2.084375 2.179216 1.099240 4.445098 2.627066 3.487903 4.028152 4.635500 4.831075 4.148281 3.823754 0.000000 7.147533 4.747183 3.966528 3.757184 2.217637 2.837616 3.747298 3.466099 1.105455 5.133447 3.259472 5.934393 4.397397 5.610747 3.105221 2.601001 4.349189 0.000000 8.135978 5.483750 3.998214 4.259220 2.194778 3.506338 4.876244 4.505935 1.104458 6.301133 4.304840 7.085116 5.373232 6.671234 2.515948 2.518248 5.449558 1.790889 0.000000 8.729547 4.191584 2.722924 3.072254 2.193664 2.847747 4.789562 3.979156 1.103132 6.172200 4.674087 7.201723 5.956034 7.089691 2.490541 3.109569 4.664883 1.787888 1.786121 0.000000 4.953978 4.501691 6.031132 4.773317 5.113791 3.990859 2.184348 2.653643 6.087324 1.096071 3.441243 2.163261 3.918379 3.413946 5.831530 4.909811 2.355252 5.778517 6.946983 6.591708 0.000000 4.943705 5.239968 5.092529 4.437418 2.652970 2.985697 2.194203 2.837841 2.849900 3.445324 1.092211 3.926705 2.153737 3.411679 3.688651 2.103833 3.877361 2.326045 3.274117 3.828661 4.357970 0.000000 2.923689 6.924878 8.210626 7.014667 6.683791 5.936428 3.468958 4.649606 7.503953 2.180736 3.928889 1.093424 3.450119 2.179104 7.510444 6.141940 4.706329 7.000412 8.168784 8.232726 2.500981 5.019895 0.000000 2.917494 7.410027 7.532721 6.774870 5.042344 5.298055 3.462258 4.742342 5.223009 3.915883 2.178993 3.448335 1.093775 2.176673 5.986126 4.234665 5.609597 4.578929 5.395343 6.234115 5.011834 2.484423 4.347314 0.000000 C10H10ClNO2 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 0 201.56549999999993 AuxInfo=1/0/N:9,5,10,11,12,13,8,7,14,6,1,4,2,3/E:(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24ClO1O1NCC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;s2s3;;s4s5;;s6s7;s5;s7;s7;s10;s11;s1s12s13;s5;s5;s8;s9;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.6030442 0.2369764 0.2096061 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= 29726 LenC2= 5259 LenP2D= 17742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 7.65D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 161 161 161 161 162 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1051.00570254467 -1050.95793579521 0.047766749461 -1051.34278553088 -0.384849735676 -1051.35395302302 -0.011167492133 -1051.35082738051 0.003125642502 -1051.37776440520 -0.026937024684 -1051.38850276754 -0.010738362340 -1051.38861745512 -0.000114687581 -1051.38866348296 -0.000046027844 -1051.38866512766 -0.000001644697 -1051.38870824040 -0.000043112739 -1051.38870794876 0.000000291639 -1051.38870821114 -0.000000262379 -1051.38870821316 -0.000000002023 -1051.38870851802 -0.000000304860 -1051.38870852376 -0.000000005738 -1051.38870852410 -0.000000000344 -1051.38870852410 0.000000000002 -1051.38870852411 -0.000000000008 -1051.38870852 19 1.047289897755e+03 -4.265795981278e+03 1.270006662084e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 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= 14196 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190878. 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= 14196 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= 8.29D-15 1.33D-09 XBig12= 1.13D+03 2.90D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.29D-15 1.33D-09 XBig12= 2.71D+02 3.54D+00. 72 vectors produced by pass 2 Test12= 8.29D-15 1.33D-09 XBig12= 1.51D+00 1.66D-01. 72 vectors produced by pass 3 Test12= 8.29D-15 1.33D-09 XBig12= 1.32D-03 5.11D-03. 54 vectors produced by pass 4 Test12= 8.29D-15 1.33D-09 XBig12= 1.63D-07 3.35D-05. 12 vectors produced by pass 5 Test12= 8.29D-15 1.33D-09 XBig12= 1.29D-11 4.54D-07. 2 vectors produced by pass 6 Test12= 8.29D-15 1.33D-09 XBig12= 2.25D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 356 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.915 2.589 131.781 1.569 2.954 62.763 580.592 23.847 298.415 13.754 22.258 100.681 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1028.800S Sat Dec 9 05:57:40 2017 -100.72354 -18.79724 -18.79546 -14.20467 -9.99351 -9.97892 -9.95661 -9.94823 -9.94554 -9.94508 -9.94493 -9.94448 -9.92579 -9.90305 -9.20253 -7.02830 -7.01470 -7.01406 -1.10370 -0.94838 -0.83558 -0.80069 -0.77782 -0.71871 -0.71420 -0.69325 -0.63630 -0.59557 -0.58493 -0.56391 -0.51135 -0.48716 -0.47563 -0.46278 -0.45107 -0.44338 -0.43301 -0.41629 -0.41231 -0.40055 -0.39164 -0.37672 -0.36073 -0.35331 -0.34086 -0.33264 -0.32274 -0.32046 -0.28771 -0.27873 -0.26464 -0.26393 -0.25456 -0.23372 -0.23100 -0.14171 -0.07892 -0.07411 -0.03234 -0.01477 0.04917 0.06551 0.07047 0.08874 0.09504 0.11141 0.12532 0.13012 0.13260 0.14224 0.14808 0.15464 0.16494 0.16801 0.17999 0.18614 0.20199 0.21596 0.21997 0.23047 0.24541 0.25295 0.26768 0.27417 0.28686 0.29424 0.30827 0.30916 0.32013 0.32541 0.33445 0.33535 0.35075 0.35186 0.36120 0.36944 0.38691 0.39583 0.39884 0.40034 0.41188 0.42674 0.45269 0.46575 0.47122 0.49115 0.51230 0.52006 0.54479 0.54968 0.56007 0.57821 0.59599 0.60832 0.61795 0.63237 0.65667 0.67357 0.68674 0.70689 0.71230 0.73686 0.74968 0.77084 0.80810 0.82417 0.85076 0.88399 0.91804 0.93270 0.95756 0.97034 0.99650 1.01037 1.02238 1.06715 1.08255 1.09315 1.10525 1.11326 1.13297 1.17320 1.24639 1.29612 1.32187 1.35955 1.38324 1.43910 1.59509 1.73473 5.85484 5.88701 5.88982 8.78769 22.26425 22.43395 22.52445 22.53409 22.57225 22.60956 22.63377 22.66975 22.71595 22.74643 31.32469 41.45827 41.55191 217.68971 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 N C C C C C C C C C C H H H H H H H H H H -0.032662 -0.222973 -0.215424 0.031149 -0.510500 0.388354 0.447139 -0.401774 -0.684503 -0.367754 -0.346958 -0.223292 -0.229265 -0.113897 0.261189 0.226488 0.275020 0.213749 0.229178 0.252036 0.246608 0.253812 0.263336 0.260943 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 Cl O O N C C C C C C C C C C -0.032662 -0.222973 -0.215424 0.031149 -0.022823 0.388354 0.447139 -0.126753 0.010460 -0.121146 -0.093146 0.040045 0.031678 -0.113897 0.00000 -1.40261771e+00 6.99569582e-01 1.31506651e-01 2.72915469e+02 2.58884394e+00 1.31780813e+02 1.56901838e+00 2.95445898e+00 6.27625849e+01 -8.0520 -3.5511 -0.0021 -0.0021 -0.0007 9.3776 35.3818 51.6389 62.3618 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 35.3575 51.6360 62.3611 82.4916 130.9579 164.9397 191.8749 212.7711 229.4398 265.4202 324.1843 358.1740 378.4327 414.9360 435.9363 477.1965 505.7052 561.8154 616.6510 634.2756 687.1236 694.9890 723.2270 769.1250 795.1930 826.8617 834.6203 837.5207 932.9667 945.2352 963.1340 973.2895 997.6996 1033.4228 1068.6076 1077.0715 1109.5722 1127.8478 1178.6656 1197.1603 1227.8461 1275.0996 1302.8408 1316.7351 1349.4996 1368.7537 1384.9896 1397.3552 1406.7313 1465.8885 1473.4270 1482.6421 1491.4900 1567.0876 1596.0576 1644.6422 2987.8055 3017.1126 3067.5162 3085.2869 3101.4200 3110.5289 3140.1896 3163.1108 3174.8694 3188.2454 4.2834 9.3317 7.7242 4.4188 4.1585 6.2423 3.5895 1.2838 4.8958 4.9641 5.0416 3.0707 4.0443 2.9170 9.4182 4.6112 3.3936 3.9061 5.8988 5.4420 4.6535 5.7437 3.8950 2.9969 1.8260 1.3185 1.5513 3.2754 2.3272 1.3759 1.4011 1.4264 3.9707 2.7973 1.6922 2.7529 1.6032 1.5511 7.8748 1.1852 1.9903 1.2574 1.3319 1.3458 4.1326 3.7659 1.8096 1.9876 2.2331 1.1809 1.0744 2.0257 1.0576 6.9690 6.0476 8.2463 1.0358 1.0599 1.0996 1.1004 1.1006 1.0873 1.0899 1.0897 1.0960 1.0953 0.0032 0.0147 0.0177 0.0177 0.0420 0.1001 0.0779 0.0342 0.1518 0.2060 0.3122 0.2321 0.3412 0.2959 1.0545 0.6187 0.5113 0.7264 1.3216 1.2899 1.2945 1.6346 1.2003 1.0445 0.6803 0.5311 0.6367 1.3536 1.1935 0.7243 0.7658 0.7961 2.3287 1.7601 1.1385 1.8816 1.1629 1.1625 6.4457 1.0008 1.7679 1.2045 1.3320 1.3747 4.4343 4.1570 2.0451 2.2866 2.6036 1.4950 1.3743 2.6236 1.3862 10.0835 9.0768 13.1416 5.4479 5.6847 6.0961 6.1715 6.2375 6.1983 6.3323 6.4237 6.5088 6.5599 0.2816 2.7734 0.4031 0.6729 2.0405 0.8424 0.1533 0.6353 0.0558 1.4507 2.4032 1.6075 5.8076 0.6337 13.6935 10.9202 19.9297 8.9743 2.0494 5.7414 5.3310 9.0889 1.9582 45.7420 8.1242 1.0413 48.5658 3.1459 60.2124 23.3071 3.8518 10.0587 40.5734 22.4744 10.0415 101.8718 11.1225 7.5887 468.1226 18.7018 8.6552 0.5081 4.5160 1.4073 65.3210 71.7037 10.9254 5.7180 13.1690 15.9962 3.4955 75.9761 12.9640 2.2916 99.1471 66.4013 26.7847 13.3156 4.3060 37.6620 16.3077 0.5662 3.8277 1.1681 3.8231 2.5877 17 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.01 -0.03 -0.05 -0.04 -0.07 0.17 0.03 -0.01 -0.16 0.01 -0.02 0.02 0.08 0.04 -0.04 0.03 0.02 0.03 0.00 0.04 0.06 0.00 0.04 0.06 -0.07 -0.02 -0.12 0.01 0.02 -0.14 -0.01 0.05 0.24 0.01 -0.01 -0.18 -0.01 0.03 0.22 -0.01 0.00 0.00 0.17 0.07 -0.15 0.15 0.06 0.07 -0.01 0.03 0.08 -0.17 -0.05 -0.02 -0.01 0.00 -0.18 -0.13 -0.04 -0.25 0.02 0.02 -0.27 -0.02 0.08 0.41 0.01 -0.03 -0.34 -0.02 0.03 0.36 0.01 -0.02 0.27 0.02 -0.03 0.20 -0.02 -0.04 0.31 0.00 -0.02 0.15 -0.04 0.04 -0.11 -0.01 0.02 -0.06 0.00 0.03 -0.26 0.01 0.04 -0.19 0.02 -0.02 -0.14 0.02 0.01 -0.33 -0.02 0.03 -0.15 0.02 -0.01 -0.22 -0.02 0.01 -0.02 0.00 0.00 -0.03 -0.08 0.07 -0.07 -0.07 0.06 -0.17 0.02 0.03 -0.16 0.06 -0.05 -0.18 0.01 0.00 -0.19 0.04 -0.04 -0.08 0.03 0.01 -0.44 -0.03 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