Gaussian 09 GINC-KIMIK2034 CBGUSER 000073910 EM64L-G09RevD.01 6-Jun-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 226.55456099999986 0 1 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,1,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.4/rA:25ClP4O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s2;s2;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4231.inp" -scrdir="/scratch/" chk=000073910.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 000073910 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 35 31 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 2 3 4 5 6 8 7 9 10 16 11 17 12 18 13 19 14 20 15 21 14 22 15 23 24 25 2.0262 1.5108 1.7657 1.7718 1.3949 1.3948 1.3918 1.3918 1.3949 1.0859 1.395 1.0854 1.3949 1.086 1.3948 1.0853 1.3948 1.086 1.3948 1.0861 1.3949 1.0861 1.3949 1.086 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 1 3 3 4 2 2 6 2 2 7 4 4 10 5 5 11 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 2 2 2 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 5 4 5 5 6 8 8 7 9 9 10 16 16 11 17 17 12 18 18 13 19 19 14 20 20 15 21 21 14 22 22 15 23 23 12 24 24 13 25 25 106.8096 101.0737 102.9755 116.0635 114.352 113.4227 120.0136 119.9936 119.9928 119.7968 119.7715 120.4317 120.006 121.0262 118.9604 119.7851 121.0458 119.1662 120.0075 120.5824 119.4099 119.7863 121.4025 118.795 119.9942 120.0076 119.9978 119.9961 120.0039 119.9998 119.9925 120.0114 119.9961 119.9989 120.0153 119.9849 120.0071 119.9976 119.9953 120.0019 119.9994 119.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 1 1 3 3 5 5 1 1 3 3 4 4 2 2 8 8 2 2 6 6 2 2 9 9 2 2 7 7 4 4 16 16 5 5 17 17 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 6 8 6 8 6 8 7 9 7 9 7 9 10 16 10 16 12 18 12 18 11 17 11 17 13 19 13 19 14 20 14 20 15 21 15 21 14 22 14 22 15 23 15 23 12 24 12 24 13 25 13 25 10 24 10 24 11 25 11 25 -49.5186 130.473 -164.591 15.4006 60.0008 -120.0076 138.3323 -41.6675 -106.1975 73.8027 29.9942 -150.0055 179.992 -1.0112 0.0004 178.9972 -179.9882 0.1587 0.0035 -179.8496 179.996 0.6244 -0.0043 -179.3758 -179.9844 -1.4709 0.0159 178.5294 0.0 179.7573 -179.0175 0.7399 -0.0038 -179.8429 179.3796 -0.4596 -0.0077 -179.9431 179.8471 -0.0883 -0.0194 179.6489 -178.5716 1.0967 -0.0042 179.9297 -179.7616 0.1724 0.0002 -179.8839 179.8394 -0.0447 0.0081 -179.9259 179.9435 0.0095 0.0114 179.8955 -179.657 0.2271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 150 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 25 25 25 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= 7021 NPrTT= 34796 LenC2= 6385 LenP2D= 20669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.10D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00377 0.01661 0.01891 0.02036 0.02111 0.02150 0.02157 0.02157 0.02158 0.02160 0.02163 0.02167 0.02174 0.02178 0.02224 0.02251 0.02313 0.02380 0.02536 0.05559 0.08330 0.12429 0.14090 0.15107 0.15834 0.15953 0.15997 0.16000 0.16007 0.16017 0.16068 0.16086 0.16343 0.17391 0.18204 0.21307 0.22012 0.22027 0.22099 0.22242 0.23235 0.23890 0.26263 0.26719 0.29144 0.35264 0.35269 0.35274 0.35277 0.35278 0.35285 0.35296 0.35377 0.35502 0.35751 0.42326 0.42444 0.42500 0.43099 0.46035 0.46063 0.46410 0.46585 0.46656 0.46845 0.47236 0.49159 0.62789 RFO step: Lambda=-3.58704552D-08. 1 2 3 0.00184910 0.00000165 0.00000000 0.00000102 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 4.36848 3.02435 3.51172 3.51103 2.67089 2.67570 2.67153 2.67400 2.66855 2.06912 2.66790 2.06881 2.66949 2.06990 2.66936 2.07042 2.67373 2.06946 2.67443 2.06948 2.67204 2.06939 2.67169 2.06938 2.07029 2.07035 2.01970 1.76399 1.76447 1.97927 1.96119 1.95666 2.13954 2.03089 2.11275 2.13841 2.03144 2.11330 2.08110 2.10201 2.09917 2.08090 2.10979 2.09243 2.08096 2.09058 2.11154 2.08116 2.08492 2.11710 2.09774 2.08928 2.09608 2.09726 2.08977 2.09614 2.09682 2.08845 2.09789 2.09644 2.08950 2.09725 2.09677 2.09317 2.09315 2.09726 2.09228 2.09364 -0.62627 2.51771 -2.79935 0.34464 1.23996 -1.89924 0.97517 -2.17453 3.13908 -0.01063 -0.89074 2.24273 -3.11767 0.06965 0.02142 -3.07445 3.11981 -0.03726 -0.01943 3.10669 3.12151 -0.03273 -0.01159 3.11735 -3.12390 0.02101 0.00971 -3.12857 -0.00726 -3.13529 3.08868 -0.03935 0.00603 3.14078 -3.12304 0.01171 0.00326 3.13870 -3.12267 0.01278 -0.00225 -3.14081 3.13596 -0.00260 -0.00860 -3.13615 3.11938 -0.00817 0.00124 3.13783 -3.13348 0.00311 0.01061 3.13816 -3.12480 0.00275 -0.00315 -3.13974 3.13540 -0.00119 -0.00002 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00006 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00002 0.00005 0.00008 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00023 -0.00007 0.00009 -0.00014 -0.00014 0.00008 0.00007 -0.00005 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00005 -0.00006 0.00001 0.00002 -0.00004 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00026 -0.00016 -0.00042 -0.00032 -0.00017 -0.00007 -0.00285 -0.00277 -0.00259 -0.00252 -0.00284 -0.00276 0.00004 0.00021 -0.00007 0.00010 -0.00006 -0.00010 0.00004 -0.00001 -0.00004 -0.00020 -0.00012 -0.00028 -0.00002 0.00026 0.00005 0.00033 0.00004 0.00007 -0.00013 -0.00010 0.00005 -0.00006 0.00021 0.00010 0.00002 -0.00005 0.00007 0.00000 0.00008 0.00007 -0.00020 -0.00021 0.00002 -0.00001 -0.00001 -0.00004 0.00008 -0.00004 0.00019 0.00007 -0.00005 -0.00002 0.00002 0.00005 -0.00015 -0.00003 -0.00014 -0.00002 -0.00022 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00004 -0.00001 0.00002 -0.00002 -0.00004 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00007 -0.00005 -0.00015 0.00007 0.00004 0.00000 0.00001 -0.00001 -0.00005 0.00006 -0.00001 0.00002 0.00003 -0.00006 0.00000 0.00004 -0.00004 -0.00001 -0.00003 0.00003 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00012 -0.00001 -0.00012 -0.00002 -0.00013 0.00042 0.00033 0.00047 0.00038 0.00036 0.00027 -0.00008 0.00009 0.00004 0.00020 0.00009 -0.00005 -0.00002 -0.00016 -0.00022 -0.00014 -0.00012 -0.00004 0.00025 0.00027 0.00016 0.00018 -0.00003 0.00009 -0.00019 -0.00008 -0.00001 0.00012 -0.00008 0.00005 -0.00001 0.00000 0.00013 0.00014 -0.00007 -0.00004 -0.00009 -0.00007 0.00000 0.00007 -0.00012 -0.00004 0.00009 0.00008 -0.00004 -0.00005 0.00002 -0.00006 0.00001 -0.00007 -0.00005 -0.00004 -0.00008 -0.00007 -0.00022 -0.00003 0.00004 0.00005 0.00003 0.00000 0.00001 -0.00004 -0.00001 0.00001 -0.00004 -0.00006 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00027 -0.00001 0.00004 -0.00029 -0.00007 0.00012 0.00007 -0.00004 -0.00004 -0.00007 0.00009 -0.00002 0.00003 0.00008 -0.00012 0.00002 0.00005 -0.00007 0.00001 -0.00005 0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00027 -0.00028 -0.00043 -0.00044 -0.00019 -0.00020 -0.00243 -0.00244 -0.00212 -0.00214 -0.00248 -0.00250 -0.00004 0.00029 -0.00003 0.00030 0.00003 -0.00015 0.00002 -0.00017 -0.00026 -0.00034 -0.00024 -0.00032 0.00023 0.00053 0.00021 0.00051 0.00001 0.00015 -0.00032 -0.00018 0.00005 0.00006 0.00013 0.00015 0.00001 -0.00005 0.00020 0.00014 0.00001 0.00003 -0.00030 -0.00028 0.00002 0.00006 -0.00012 -0.00008 0.00017 0.00004 0.00015 0.00002 -0.00003 -0.00007 0.00003 -0.00002 -0.00020 -0.00006 -0.00022 -0.00008 4.36826 3.02432 3.51175 3.51108 2.67092 2.67571 2.67154 2.67396 2.66854 2.06914 2.66785 2.06875 2.66947 2.06989 2.66939 2.07043 2.67373 2.06945 2.67445 2.06948 2.67203 2.06940 2.67168 2.06937 2.07030 2.07035 2.01997 1.76398 1.76451 1.97898 1.96112 1.95678 2.13962 2.03086 2.11271 2.13834 2.03153 2.11329 2.08113 2.10209 2.09905 2.08092 2.10984 2.09235 2.08097 2.09053 2.11158 2.08117 2.08490 2.11711 2.09774 2.08927 2.09610 2.09726 2.08977 2.09614 2.09685 2.08844 2.09788 2.09643 2.08950 2.09725 2.09676 2.09320 2.09314 2.09724 2.09228 2.09365 -0.62654 2.51743 -2.79978 0.34420 1.23977 -1.89944 0.97275 -2.17698 3.13696 -0.01276 -0.89322 2.24024 -3.11772 0.06994 0.02139 -3.07414 3.11985 -0.03741 -0.01941 3.10652 3.12126 -0.03307 -0.01183 3.11703 -3.12367 0.02154 0.00992 -3.12806 -0.00725 -3.13514 3.08836 -0.03952 0.00608 3.14085 -3.12291 0.01186 0.00326 3.13865 -3.12247 0.01292 -0.00224 -3.14079 3.13567 -0.00288 -0.00858 -3.13608 3.11925 -0.00825 0.00142 3.13787 -3.13333 0.00312 0.01058 3.13808 -3.12477 0.00273 -0.00335 -3.13980 3.13518 -0.00127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000011 0.007730 0.001849 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.855856e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 2 3 4 5 6 8 7 9 10 16 11 17 12 18 13 19 14 20 15 21 14 22 15 23 24 25 2.3117 1.6004 1.8583 1.858 1.4134 1.4159 1.4137 1.415 1.4121 1.0949 1.4118 1.0948 1.4126 1.0953 1.4126 1.0956 1.4149 1.0951 1.4152 1.0951 1.414 1.0951 1.4138 1.0951 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 1 3 3 4 2 2 6 2 2 7 4 4 10 5 5 11 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 2 2 2 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 5 4 5 5 6 8 8 7 9 9 10 16 16 11 17 17 12 18 18 13 19 19 14 20 20 15 21 21 14 22 22 15 23 23 12 24 24 13 25 25 115.7204 101.0692 101.0969 113.404 112.3678 112.1083 122.5867 116.3617 121.0515 122.5218 116.3931 121.0834 119.2382 120.4362 120.2734 119.2269 120.882 119.8871 119.2304 119.7812 120.9823 119.2418 119.4569 121.3009 120.1918 119.7068 120.0968 120.164 119.7348 120.1001 120.1392 119.6594 120.2005 120.1169 119.7193 120.1636 120.1363 119.93 119.9288 120.164 119.8787 119.9567 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 1 1 3 3 5 5 1 1 3 3 4 4 2 2 8 8 2 2 6 6 2 2 9 9 2 2 7 7 4 4 16 16 5 5 17 17 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 6 8 6 8 6 8 7 9 7 9 7 9 10 16 10 16 12 18 12 18 11 17 11 17 13 19 13 19 14 20 14 20 15 21 15 21 14 22 14 22 15 23 15 23 12 24 12 24 13 25 13 25 10 24 10 24 11 25 11 -35.8826 144.2544 -160.3908 19.7462 71.0445 -108.8185 55.8733 -124.5915 179.8561 -0.6088 -51.0359 128.4992 -178.6296 3.9904 1.2272 -176.1528 178.7521 -2.1346 -1.1132 178.0001 178.8496 -1.875 -0.6642 178.6112 -178.9861 1.2039 0.5562 -179.2538 -0.4158 -179.6388 176.9685 -2.2544 0.3456 179.9536 -178.9371 0.6709 0.1865 179.8344 -178.9158 0.732 -0.1289 -179.9554 179.6775 -0.1491 -0.4927 -179.688 178.7272 -0.4681 0.0712 179.7846 -179.5353 0.178 0.6079 179.8032 -179.038 0.1573 -0.1807 -179.8939 179.645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.55456099999986 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,1,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.4/rA:25ClP4O1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s2;s2;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.026220 0.000000 2.856355 1.510828 0.000000 2.932160 1.765689 2.782880 0.000000 2.976075 1.771800 2.762147 2.957045 0.000000 3.229851 2.743632 4.030063 1.394931 3.489000 0.000000 4.175787 2.743578 3.715722 3.273126 1.391802 3.630562 0.000000 4.082419 2.743218 3.149051 1.394758 4.012260 2.415853 4.137433 0.000000 3.210626 2.743249 3.456728 4.182209 1.391822 4.595207 2.415916 5.300391 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69256 -76.45767 -18.71884 -9.93206 -9.93101 -9.92974 -9.92893 -9.92766 -9.92606 -9.92581 -9.92432 -9.92397 -9.92338 -9.92306 -9.92194 -9.17604 -6.99961 -6.98841 -6.98824 -6.44121 -4.65883 -4.65573 -4.65401 -0.91775 -0.81557 -0.80877 -0.78310 -0.71912 -0.70786 -0.70348 -0.70204 -0.61012 -0.57622 -0.57288 -0.56835 -0.52857 -0.50059 -0.47163 -0.44001 -0.43233 -0.43190 -0.41722 -0.40827 -0.40148 -0.39812 -0.39387 -0.36440 -0.35497 -0.34302 -0.33026 -0.32920 -0.32457 -0.32183 -0.28598 -0.28324 -0.25847 -0.25581 -0.25095 -0.24802 -0.23268 -0.22252 -0.07762 -0.07082 -0.05976 -0.05167 -0.00293 0.04070 0.05924 0.07357 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AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,3,2;1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1;/rA:25Cl0PO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311700 0.000000 3.334138 1.600419 0.000000 3.232165 1.858321 2.894371 0.000000 3.232536 1.857957 2.876888 3.082897 0.000000 3.401671 2.877520 4.179386 1.413374 3.750176 0.000000 3.593653 2.876601 4.189689 3.578984 1.413713 3.727740 0.000000 4.474215 2.791936 3.163969 1.415920 4.016711 2.463118 4.685995 0.000000 4.314333 2.791352 3.103328 4.176208 1.415019 5.048468 2.463016 4.810278 0.000000 4.731339 4.178794 5.314392 2.437517 5.021275 1.412135 4.904479 2.833648 6.260218 0.000000 4.862748 4.177759 5.311243 4.905955 2.437371 5.018319 1.411791 5.898466 2.833707 6.074750 0.000000 5.549274 4.121480 4.563623 2.440046 5.223943 2.834954 5.665439 1.412633 6.072312 2.451543 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4.352539 4.333493 0.000000 5.251142 5.050767 6.291595 3.430587 5.752316 2.173962 5.408520 3.928673 7.055576 1.095110 6.492230 3.443786 7.912571 2.180624 7.668039 2.507100 4.558454 5.023653 7.535687 0.000000 5.466787 5.049855 6.300908 5.564553 3.430742 5.422448 2.173963 6.606357 3.928816 6.353877 1.095122 7.387380 3.444252 7.272948 2.181004 4.941714 2.500496 7.016569 5.024221 6.599592 0.000000 6.518544 4.965121 5.139551 3.432926 6.061327 3.929984 6.594273 2.173869 6.754711 3.444635 7.688174 1.095076 7.827714 2.180900 8.245478 5.023737 6.412514 2.518436 6.674132 4.349656 8.288200 0.000000 6.320340 4.965153 5.070926 6.257368 3.432538 7.062833 3.930102 6.763429 2.174451 8.192585 3.444870 7.939013 1.095070 8.581917 2.180336 7.036569 5.024725 6.465627 2.524703 8.934469 4.349738 8.514732 0.000000 6.683151 5.765875 6.527640 3.909606 6.691282 3.441899 6.731538 3.441205 7.734673 2.179198 7.805213 2.178379 8.683376 1.095553 8.714277 4.347313 6.179652 4.354231 7.966961 2.510664 8.107113 2.511434 9.559129 0.000000 6.667127 5.764825 6.495687 6.711414 3.908803 7.045276 3.441303 7.488451 3.441027 8.069030 2.179006 8.458991 2.178539 8.718005 1.095583 6.783354 4.343330 7.545881 4.357507 8.548931 2.510251 9.189356 2.511115 9.610153 0.000000 0.7014311 0.3194642 0.2952094 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= 183 183 183 183 183 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 34796 LenC2= 6335 LenP2D= 20318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.04D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 180 180 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1338.45619410183 -1338.03641677082 0.419777331004 -1338.70776119894 -0.671344428120 -1338.84794915950 -0.140187960554 -1338.87673137079 -0.028782211298 -1338.87905848466 -0.002327113866 -1338.88002365357 -0.000965168906 -1338.88008898379 -0.000065330220 -1338.88010435153 -0.000015367747 -1338.88011052529 -0.000006173758 -1338.88011120454 -0.000000679250 -1338.88004843893 0.000062765615 -1338.88004865797 -0.000000219042 -1338.88004856581 0.000000092160 -1338.88004884170 -0.000000275891 -1338.88004885825 -0.000000016551 -1338.88004885877 -0.000000000520 -1338.88004885886 -0.000000000091 -1338.88004885884 0.000000000021 -1338.88004886 19 1.335270108507e+03 -5.492065746736e+03 1.649554806928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.28187958e-02 2.23617341e+00 -4.44262441e-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 25 17 15 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.002974839 -0.041475509 -0.082067880 0.002653309 0.038965199 0.011086394 -0.003024171 -0.058944220 0.076560860 -0.013364891 0.018394319 0.000250083 0.004169090 0.014721339 -0.007139749 0.002981114 0.007681006 -0.010313405 -0.004751924 0.010550269 0.006030226 -0.000179626 -0.005967517 0.013193859 0.011319559 -0.010836636 -0.002582098 0.000123378 0.005345046 -0.009570117 0.000189091 0.010732590 0.004542993 -0.007667490 -0.000217298 0.006925588 0.007993018 -0.005430853 -0.002474567 -0.010811872 0.005829052 0.000031992 0.009494581 0.007823099 -0.000495765 0.004680891 -0.001421112 -0.004924097 -0.007086164 0.002484309 0.001599809 0.003280963 -0.005110331 0.004282250 -0.002423404 -0.006068079 -0.002942976 -0.000841652 0.003079911 -0.005409610 -0.000484436 0.005857231 0.002205473 -0.003861381 -0.000444994 0.004705873 0.005013504 -0.002766243 -0.002358535 -0.005559957 0.003364228 -0.000647128 0.005183630 0.003855194 -0.000489475 0.082067880 0.017237066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1338.92405037502 -1338.92417092026 -0.000120545240 -1338.92417079305 0.000000127210 -1338.92417123752 -0.000000444471 -1338.92439720550 -0.000225967980 -1338.92439667242 0.000000533081 -1338.92439738328 -0.000000710865 -1338.92439755085 -0.000000167568 -1338.92439761439 -0.000000063545 -1338.92439761574 -0.000000001349 -1338.92439761597 -0.000000000231 -1338.92439761595 0.000000000020 -1338.92439761598 -0.000000000029 -1338.92439762 13 1.333733272843e+03 -5.401074761367e+03 1.605083548495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.680674 -76.469350 -18.752115 -9.948059 -9.946798 -9.936279 -9.935932 -9.934133 -9.931972 -9.931646 -9.930999 -9.930911 -9.930199 -9.930119 -9.928709 -9.158995 -6.983243 -6.972291 -6.971788 -6.443215 -4.660899 -4.658755 -4.657319 -0.893066 -0.803639 -0.800457 -0.735180 -0.706017 -0.701318 -0.700230 -0.698955 -0.605343 -0.572091 -0.570195 -0.563954 -0.527629 -0.492040 -0.471373 -0.431277 -0.430415 -0.424371 -0.419481 -0.399524 -0.399140 -0.395932 -0.389070 -0.356692 -0.349908 -0.344069 -0.330795 -0.327161 -0.324159 -0.322394 -0.266593 -0.264248 -0.258133 -0.251293 -0.250771 -0.246585 -0.244338 -0.235907 -0.110741 -0.067105 -0.062625 -0.059663 -0.057805 0.009700 0.030103 0.056443 0.074987 0.084278 0.097990 0.113926 0.116335 0.118792 0.121274 0.124700 0.128911 0.147075 0.151775 0.167531 0.182515 0.195305 0.203965 0.221026 0.235996 0.247914 0.252242 0.254432 0.265283 0.269430 0.293142 0.300987 0.305233 0.318806 0.324292 0.326570 0.332624 0.337726 0.342845 0.353365 0.356711 0.362962 0.370384 0.372463 0.380544 0.387363 0.390918 0.394804 0.396507 0.401747 0.418306 0.427441 0.431311 0.437730 0.451346 0.458770 0.477971 0.493000 0.522416 0.562144 0.568787 0.576560 0.583216 0.595037 0.596895 0.610599 0.634696 0.641408 0.644882 0.661709 0.689627 0.699504 0.718053 0.728857 0.749804 0.774851 0.788123 0.798151 0.822464 0.853976 0.872727 0.888987 0.900537 0.928878 0.931309 0.939582 0.960963 0.970521 1.010131 1.017057 1.031934 1.098561 1.112046 1.130930 1.170832 1.223218 1.257144 1.277638 1.326625 1.460502 1.467266 1.545441 4.668355 4.736318 4.837729 5.911543 5.916921 5.935218 6.369055 8.619241 22.274068 22.290900 22.513463 22.527542 22.528139 22.534196 22.611473 22.625547 22.649373 22.650355 22.746630 22.754875 41.489873 166.757085 217.482507 137.017176 106.131971 29.118983 15.954316 15.954288 15.955027 15.954987 15.955030 15.956110 15.954972 15.956127 15.955812 15.955880 15.955951 15.955939 21.398657 20.481614 20.496675 20.497272 15.602742 14.667114 14.668333 14.672042 2.689446 1.547600 1.500451 2.494420 2.174308 1.643475 1.665797 1.630707 1.922620 1.469168 1.494539 1.523227 1.578540 1.010950 1.311253 1.433124 1.410595 1.382938 1.373303 1.212138 1.286924 1.232482 1.571666 1.559961 1.045004 1.657769 1.468012 1.426314 1.519275 1.590552 2.051042 1.932835 1.530621 1.474556 1.239112 1.717322 1.749185 2.128386 2.386404 1.452301 1.438166 1.924282 1.466310 2.331052 1.927904 1.887457 1.515015 1.616231 1.668511 1.393942 1.265076 1.395338 1.293219 1.338829 1.205676 1.378790 1.374262 1.373162 1.092871 0.885438 1.009242 1.081377 1.293767 1.322591 1.314937 1.301148 1.322003 1.310749 1.343621 1.565394 1.520935 1.379717 1.432204 1.559487 1.677543 2.053769 1.692363 1.582877 1.555685 1.643910 1.635347 1.782227 1.568596 1.916501 1.825799 1.808064 1.823564 2.313834 2.301262 2.174375 1.889687 2.009733 2.055013 1.839978 2.393701 1.865648 1.784698 2.260879 2.794593 2.206644 2.175852 3.299191 3.384389 1.791744 2.250995 2.023286 2.203264 2.391188 2.980663 2.956858 2.695487 2.829132 3.075410 2.815646 2.363111 2.688126 2.658090 3.243945 2.890515 2.931390 2.945350 2.976969 2.969083 3.129263 3.000895 3.036533 3.057429 3.024642 2.997223 2.625421 2.607319 2.605705 2.593627 2.636539 2.724122 2.731440 2.739755 2.949137 2.894230 4.894092 11.468825 11.477859 11.536221 16.521922 16.521174 16.592557 25.487169 34.729128 57.409681 57.406738 57.408306 57.406205 57.406334 57.406827 57.394107 57.393295 57.395260 57.395229 57.382120 57.381332 105.848769 431.577654 561.646376 1.333733272843D+03 PT4198.300S Tue Jun 6 22:06:31 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 25 Cl P O C C C C C C C C C C C C H H H H H H H H H H -0.113418 0.676595 -0.551839 -0.119583 0.004835 -0.240685 -0.291655 -0.326712 -0.270545 -0.227195 -0.224574 -0.206932 -0.222181 -0.226525 -0.225713 0.276261 0.264822 0.290652 0.274633 0.243377 0.242347 0.244547 0.244046 0.242860 0.242581 0.00000 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5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74385 1.22400 0.97428 1.01275 1.08011 0.93210 1.80147 1.80064 1.78456 0.22812 0.22846 0.23006 0.89884 0.88489 0.67265 1.00009 1.00817 0.69800 0.74229 1.22722 0.95554 1.02545 0.99903 0.62332 1.83262 1.83177 1.82602 0.16406 0.16438 0.16691 0.61118 0.59075 0.49851 0.30616 0.20449 0.44807 1.13273 0.85904 0.96847 1.01351 1.24473 1.01014 1.04788 0.49910 0.37713 0.42799 1.17438 0.81403 0.73773 0.59062 0.84930 0.86166 0.89210 0.03927 0.06988 0.04734 1.17439 0.81402 0.73765 0.59488 0.86054 0.89024 0.85088 0.02935 -0.00828 0.14456 1.17441 0.81405 0.75710 0.53555 0.87536 0.83370 0.89588 0.08531 0.07334 0.20473 1.17440 0.81405 0.75650 0.53626 0.89854 0.88180 0.82492 0.10556 0.01593 0.21535 1.17442 0.81404 0.75766 0.54802 0.86434 0.86838 0.86820 0.04481 0.20860 0.13485 1.17442 0.81405 0.75728 0.55392 0.86717 0.92894 0.80553 0.00298 0.21510 0.16727 1.17442 0.81413 0.75730 0.52228 0.86668 0.85797 0.87835 0.06186 0.19450 0.09850 1.17442 0.81414 0.75745 0.51900 0.87471 0.91110 0.81731 0.01757 0.17243 0.16262 1.17442 0.81415 0.75756 0.52031 0.87250 0.84368 0.88603 0.09036 0.08088 0.16548 1.17442 0.81415 0.75744 0.51992 0.89141 0.88906 0.82207 0.11619 0.01654 0.20383 1.17444 0.81415 0.75957 0.53181 0.88752 0.84499 0.86210 0.16892 0.12046 0.05387 1.17444 0.81416 0.75961 0.53133 0.89785 0.89341 0.80306 0.14623 0.05552 0.14325 0.51222 0.22920 0.51496 0.24208 0.50995 0.20761 0.50853 0.20203 0.51466 0.24705 0.51471 0.24789 0.51433 0.24602 0.51440 0.24612 0.51476 0.24785 0.51480 0.24818 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl P O C C C C C C C C C C C C H H H H H H H H H H -0.203043 0.782240 -0.580713 -0.076312 -0.088234 -0.249438 -0.223303 -0.283329 -0.286652 -0.226003 -0.220743 -0.205370 -0.205043 -0.217836 -0.218868 0.258583 0.242966 0.282441 0.289440 0.238288 0.237400 0.239649 0.239477 0.237386 0.237020 0.00000 -7.23062253e-02 2.13423161e+00 8.78650136e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1838 5.4247 2.2333 5.8693 -80.5057 -108.2473 -104.8013 -0.8847 0.6728 -9.1045 17.3457 -10.3959 -6.9499 -0.8847 0.6728 -9.1045 3.0810 91.1929 128.0589 5.3701 48.4106 73.4414 -11.0690 23.6356 29.5973 1.9328 -3162.0358 -1137.8144 -1076.3925 -51.4981 27.1952 2.4525 -105.6112 -2.0877 -126.3434 -680.7528 -730.0686 -348.4266 -61.8462 6.4971 -12.5359 0 -1338.9243976 4.808E-9 1.53E-5 12.896121,-7.7290638,-5.1670572,-0.6577391,0.5002414,-6.7689991 C01 [X(C12H10Cl1O1P1)] -0.0723062 2.1342316 0.8786501 @ -0.000004658 0.000010133 0.000020537 -0.000000961 0.000004600 -0.000034281 -0.000014894 0.000026530 -0.000005281 0.000001971 -0.000036812 0.000008888 0.000025246 -0.000034776 0.000033833 0.000005100 0.000031167 0.000023454 0.000000226 -0.000011109 -0.000019959 -0.000009879 0.000014010 0.000009014 -0.000026632 0.000018670 -0.000003644 0.000010056 0.000014236 -0.000004217 -0.000024591 -0.000012401 -0.000013566 0.000012182 0.000003260 -0.000012755 0.000012454 -0.000001790 0.000003805 -0.000002845 0.000004777 -0.000002696 0.000009602 -0.000016566 0.000017741 -0.000023161 0.000004404 -0.000022905 0.000037239 0.000004889 0.000023618 -0.000008063 -0.000001971 -0.000014771 -0.000002754 -0.000018920 -0.000013575 0.000005528 0.000006730 -0.000000515 0.000005715 -0.000003503 0.000005825 -0.000003959 0.000006556 -0.000003477 -0.000005132 -0.000009643 -0.000001891 0.000000936 0.000007313 0.000000432 0.000001273 -0.000009785 0.000006384 226.55456099999986 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,3,2;1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1;/rA:25Cl0PO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000073910 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H10ClOP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.55456099999986 0 1 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,3,2;1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1;/rA:25Cl0PO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28948.inp" -scrdir="/scratch/" chk=000073910-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000073910 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 35 31 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 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 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| 0.000131 0.000044 0.110374 0.034453 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.023609e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1123.3335788407 186 424 186 61 61 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.55456099999986 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,3,2;1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1;/rA:25Cl0PO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311700 0.000000 3.334137 1.600419 0.000000 3.232164 1.858320 2.894371 0.000000 3.232536 1.857957 2.876888 3.082896 0.000000 3.401671 2.877520 4.179386 1.413374 3.750176 0.000000 3.593653 2.876601 4.189689 3.578983 1.413713 3.727740 0.000000 4.474215 2.791936 3.163968 1.415921 4.016711 2.463119 4.685995 0.000000 4.314333 2.791352 3.103328 4.176207 1.415018 5.048468 2.463016 4.810277 0.000000 4.731340 4.178794 5.314392 2.437517 5.021275 1.412135 4.904479 2.833648 6.260218 0.000000 4.862748 4.177759 5.311242 4.905954 2.437371 5.018319 1.411791 5.898466 2.833707 6.074751 0.000000 5.549274 4.121480 4.563623 2.440046 5.223943 2.834955 5.665438 1.412633 6.072311 2.451543 6.818447 0.000000 5.414911 4.120881 4.509056 5.356847 2.439353 6.061285 2.835041 5.999109 1.412567 7.210671 2.452047 7.160588 0.000000 5.656731 4.670529 5.471144 2.814055 5.639480 2.450626 5.754905 2.449635 6.697687 1.414876 6.892425 1.413981 7.695551 0.000000 5.642932 4.669431 5.440745 5.656910 2.813220 6.048741 2.450308 6.465094 2.449144 7.130861 1.415248 7.487605 1.413798 7.780402 0.000000 2.881425 3.034473 4.516424 2.182754 3.663855 1.094933 3.377898 3.453850 5.061121 2.179899 4.651192 3.928921 5.982197 3.443626 5.814042 0.000000 3.292371 3.040137 4.563024 3.324899 2.187664 3.073779 1.094768 4.579127 3.457063 4.204593 2.175311 5.400032 3.929693 5.244116 3.441095 2.516513 0.000000 4.817344 2.875671 2.676001 2.178361 4.108666 3.449851 5.042094 1.095342 4.605195 3.928725 6.187551 2.188227 5.840557 3.448240 6.528852 4.350686 5.147794 0.000000 4.557094 2.869163 2.576455 4.361015 2.174270 5.450726 3.447890 4.773076 1.095616 6.645015 3.929129 6.105591 2.191760 6.922885 3.450222 5.590278 4.352538 4.333492 0.000000 5.251143 5.050767 6.291595 3.430587 5.752316 2.173962 5.408519 3.928674 7.055576 1.095111 6.492231 3.443787 7.912571 2.180624 7.668039 2.507100 4.558454 5.023653 7.535687 0.000000 5.466787 5.049855 6.300907 5.564552 3.430742 5.422448 2.173963 6.606357 3.928815 6.353878 1.095122 7.387380 3.444252 7.272948 2.181004 4.941713 2.500495 7.016569 5.024221 6.599592 0.000000 6.518544 4.965121 5.139551 3.432927 6.061326 3.929984 6.594272 2.173869 6.754710 3.444635 7.688173 1.095076 7.827713 2.180900 8.245477 5.023738 6.412514 2.518435 6.674131 4.349656 8.288200 0.000000 6.320340 4.965154 5.070926 6.257368 3.432539 7.062833 3.930103 6.763429 2.174452 8.192586 3.444869 7.939012 1.095071 8.581918 2.180336 7.036569 5.024725 6.465628 2.524703 8.934469 4.349738 8.514731 0.000000 6.683151 5.765874 6.527639 3.909606 6.691282 3.441899 6.731538 3.441205 7.734672 2.179198 7.805213 2.178379 8.683376 1.095552 8.714276 4.347313 6.179653 4.354230 7.966960 2.510664 8.107113 2.511434 9.559129 0.000000 6.667127 5.764825 6.495687 6.711413 3.908803 7.045275 3.441303 7.488450 3.441027 8.069030 2.179005 8.458990 2.178539 8.718004 1.095584 6.783354 4.343329 7.545881 4.357507 8.548931 2.510250 9.189355 2.511115 9.610152 0.000000 C12H10ClOP C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.55456099999986 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,3,2;1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1;/rA:25Cl0PO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7014311 0.3194642 0.2952094 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= 7021 NPrTT= 34796 LenC2= 6335 LenP2D= 20318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.04D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1338.51581954540 -1337.96278682473 0.553032720671 -1338.72161104632 -0.758824221585 -1338.86327709290 -0.141666046579 -1338.90814289665 -0.044865803748 -1338.92074399187 -0.012601095224 -1338.92412862509 -0.003384633219 -1338.92419721398 -0.000068588895 -1338.92423334444 -0.000036130455 -1338.92423460388 -0.000001259442 -1338.92431304971 -0.000078445826 -1338.92431251843 0.000000531271 -1338.92431324164 -0.000000723204 -1338.92431355246 -0.000000310825 -1338.92431361020 -0.000000057737 -1338.92431361150 -0.000000001301 -1338.92431361167 -0.000000000173 -1338.92431361165 0.000000000027 -1338.92431361166 -0.000000000012 -1338.92431361 19 1.333733620123e+03 -5.401075004524e+03 1.605083491948e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 402653184 MDV= 251296125 LenX= 251296125 LenY= 251261088 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509251. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.78D-15 1.28D-09 XBig12= 4.53D+02 7.74D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.78D-15 1.28D-09 XBig12= 1.57D+02 1.88D+00. 75 vectors produced by pass 2 Test12= 9.78D-15 1.28D-09 XBig12= 4.49D-01 1.05D-01. 75 vectors produced by pass 3 Test12= 9.78D-15 1.28D-09 XBig12= 3.50D-04 2.23D-03. 62 vectors produced by pass 4 Test12= 9.78D-15 1.28D-09 XBig12= 7.17D-08 2.20D-05. 8 vectors produced by pass 5 Test12= 9.78D-15 1.28D-09 XBig12= 7.47D-12 4.02D-07. 3 vectors produced by pass 6 Test12= 9.78D-15 1.28D-09 XBig12= 1.63D-15 4.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 373 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.348 -2.536 123.235 -5.311 5.956 160.048 324.713 -7.540 228.942 -17.981 18.466 411.948 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1193.600S Tue Jun 6 22:11:34 2017 -100.68068 -76.46935 -18.75211 -9.94805 -9.94679 -9.93628 -9.93593 -9.93413 -9.93197 -9.93165 -9.93100 -9.93091 -9.93020 -9.93012 -9.92871 -9.15900 -6.98325 -6.97229 -6.97179 -6.44322 -4.66090 -4.65876 -4.65732 -0.89306 -0.80362 -0.80044 -0.73518 -0.70602 -0.70132 -0.70024 -0.69896 -0.60534 -0.57209 -0.57020 -0.56395 -0.52762 -0.49201 -0.47136 -0.43128 -0.43042 -0.42437 -0.41948 -0.39953 -0.39915 -0.39594 -0.38908 -0.35669 -0.34991 -0.34407 -0.33080 -0.32716 -0.32416 -0.32239 -0.26659 -0.26426 -0.25814 -0.25129 -0.25077 -0.24659 -0.24434 -0.23591 -0.11074 -0.06710 -0.06263 -0.05966 -0.05781 0.00970 0.03011 0.05644 0.07500 0.08429 0.09799 0.11393 0.11634 0.11879 0.12128 0.12469 0.12891 0.14707 0.15177 0.16754 0.18250 0.19532 0.20397 0.22101 0.23599 0.24788 0.25224 0.25443 0.26523 0.26939 0.29311 0.30099 0.30523 0.31883 0.32430 0.32659 0.33264 0.33772 0.34283 0.35337 0.35671 0.36296 0.37037 0.37252 0.38061 0.38738 0.39094 0.39485 0.39654 0.40176 0.41830 0.42744 0.43132 0.43776 0.45134 0.45881 0.47796 0.49300 0.52242 0.56215 0.56878 0.57655 0.58322 0.59504 0.59690 0.61062 0.63470 0.64141 0.64494 0.66166 0.68962 0.69951 0.71805 0.72886 0.74979 0.77485 0.78813 0.79813 0.82245 0.85396 0.87277 0.88898 0.90054 0.92885 0.93130 0.93957 0.96097 0.97053 1.01010 1.01708 1.03190 1.09854 1.11201 1.13094 1.17084 1.22323 1.25714 1.27764 1.32662 1.46052 1.46727 1.54544 4.66836 4.73630 4.83773 5.91154 5.91689 5.93521 6.36906 8.61923 22.27407 22.29090 22.51347 22.52754 22.52814 22.53420 22.61148 22.62555 22.64937 22.65036 22.74663 22.75488 41.48987 166.75708 217.48250 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl P O C C C C C C C C C C C C H H H H H H H H H H -0.203097 0.782337 -0.580670 -0.076324 -0.088109 -0.249551 -0.223317 -0.283252 -0.286763 -0.225970 -0.220760 -0.205376 -0.205028 -0.217831 -0.218843 0.258599 0.242902 0.282409 0.289489 0.238273 0.237391 0.239658 0.239462 0.237375 0.236997 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 P O C C C C C C C C C C C C -0.203097 0.782337 -0.580670 -0.076324 -0.088109 0.009048 0.019585 -0.000843 0.002726 0.012303 0.016632 0.034282 0.034434 0.019544 0.018153 0.00000 5.23558438e-02 -2.23399679e+00 -5.81980062e-01 1.99347633e+02 -2.53596876e+00 1.23234919e+02 -5.31118109e+00 5.95617454e+00 1.60047553e+02 -6.6799 0.0018 0.0021 0.0027 6.6270 8.0970 15.8333 39.9555 55.8297 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 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|A|A|A 15.4452 39.9533 55.7562 93.7301 110.0416 163.6465 193.5955 209.0436 231.7174 263.7710 275.6365 372.9203 393.9421 399.1700 430.5035 447.9638 500.7673 522.1012 608.3638 610.0746 672.9311 694.1121 700.7096 702.9273 760.7862 768.1259 850.0761 860.7302 930.6546 939.0084 982.8904 984.6231 985.1149 985.8477 1003.1123 1005.9859 1006.9181 1020.1877 1022.2935 1079.5466 1082.7372 1085.0780 1091.7286 1175.9138 1176.7486 1189.4710 1194.8300 1308.9758 1315.9396 1379.8021 1382.6865 1425.0708 1428.6493 1463.3691 1465.4526 1585.5965 1588.2854 1592.5007 1594.7989 3132.9203 3133.4169 3141.2385 3142.5042 3149.3141 3151.1165 3159.8624 3161.1260 3171.4048 3172.2015 3.7241 4.9869 4.8184 9.1375 8.7216 5.6265 8.4157 5.6898 5.3970 11.7153 7.0723 8.1746 2.7712 2.8348 7.9374 5.2965 5.7756 4.2967 6.4573 6.4789 6.6914 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