Gaussian 09 GINC-KIMIK2063 CBGUSER 000211897 EM64L-G09RevD.01 19-Nov-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 239.59359999999987 0 1 AuxInfo=1/0/N:13,9,16,12,11,14,17,6,7,8,15,10,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.2,15.2,16.1/rA:26ClOO1N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2;s6;;s7;s2s3s8;s4s7;s8;s9;s5s8;s1s12;s4s13;s5s15;s6;s6;s9;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8548.inp" -scrdir="/scratch/" chk=000211897.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 000211897 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R27 1 2 2 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 11 12 12 13 13 14 15 16 17 15 6 10 10 11 16 14 17 7 18 19 9 11 10 12 14 13 20 21 15 22 16 23 24 17 25 26 1.7094 1.465 1.3768 1.2106 1.357 1.3588 1.3555 1.3573 1.4966 1.107 1.1075 1.4034 1.4093 1.4798 1.4019 1.4133 1.3957 1.0958 1.0967 1.3967 1.096 1.4052 1.0879 1.1019 1.4083 1.0966 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 14 2 2 2 7 7 18 6 6 9 10 10 12 7 7 13 2 2 3 4 4 7 8 8 15 9 9 16 5 5 8 1 1 12 4 4 13 5 5 15 2 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 16 17 7 18 19 18 19 19 9 11 11 12 14 14 13 20 20 3 8 8 7 21 21 15 22 22 16 23 23 8 24 24 12 17 17 13 25 25 15 26 26 117.6089 118.163 118.6296 109.6734 100.8871 108.9192 113.7079 112.6925 110.2484 120.7678 120.8275 118.4042 122.0662 118.6809 119.2524 119.3343 119.9138 120.748 122.0078 110.27 127.7169 122.6785 115.9031 121.4183 117.9281 120.622 121.4499 118.7546 120.7159 120.5293 122.3159 116.8209 120.8632 120.1398 119.681 120.1792 122.6619 115.9354 121.4026 121.6948 116.7581 121.5472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 16 16 11 11 17 17 14 14 2 2 18 18 19 19 6 6 11 11 6 6 9 9 12 12 14 14 10 10 14 14 10 10 12 12 7 7 20 20 8 8 22 22 9 9 23 23 1 1 12 12 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 6 6 6 10 10 11 11 16 16 14 14 17 17 7 7 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 7 18 19 3 8 7 21 13 25 8 24 15 26 9 11 9 11 9 11 13 20 13 20 4 21 4 21 2 3 2 3 15 22 15 22 5 24 5 24 16 23 16 23 1 17 1 17 4 25 4 25 5 26 5 26 -83.7839 155.9782 39.971 -2.2858 178.4946 -0.3585 179.6003 -0.109 179.998 -0.068 179.8814 0.0089 -179.9711 84.6827 -95.0484 -163.2266 17.0422 -36.8327 143.4361 179.6574 -1.0566 -0.6051 178.6809 -179.5443 0.4991 0.7183 -179.2382 -5.6178 175.2187 174.65 -4.5134 -179.8465 0.117 -0.1158 179.8478 179.8635 -0.0839 0.1237 -179.8237 0.1743 -179.9787 -179.1056 0.7414 -179.9687 0.0608 0.0681 -179.9025 0.1974 -179.9154 -179.65 0.2373 -179.9772 0.0018 -0.0066 179.9725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39723 LenC2= 6748 LenP2D= 22235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.34D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00611 0.00874 0.01064 0.01559 0.01692 0.01976 0.02014 0.02024 0.02044 0.02066 0.02067 0.02075 0.02083 0.02091 0.02099 0.02111 0.02167 0.02210 0.02280 0.02497 0.06048 0.06651 0.07518 0.11686 0.14031 0.15675 0.15924 0.16000 0.16001 0.16004 0.16015 0.16071 0.17244 0.21965 0.22639 0.23143 0.23231 0.23374 0.23555 0.23908 0.24878 0.25008 0.25878 0.26253 0.27224 0.28213 0.32425 0.32905 0.33095 0.33487 0.33799 0.34044 0.34064 0.34104 0.34194 0.34908 0.35081 0.38360 0.40594 0.41096 0.43414 0.43714 0.44238 0.45039 0.45526 0.45882 0.51545 0.51923 0.52328 0.53080 0.53147 0.94147 RFO step: Lambda=-8.51383813D-08. 1 2 0.00109728 0.00000056 0.00000043 0.00000027 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 R27 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 3.43287 2.85330 2.63710 2.37274 2.57844 2.58269 2.57589 2.58014 2.85371 2.08054 2.08533 2.68155 2.68104 2.82093 2.67995 2.68260 2.66661 2.06963 2.07461 2.65469 2.06408 2.67380 2.06797 2.06800 2.67066 2.07096 2.06892 2.02867 2.04380 2.06010 1.94688 1.79369 1.88094 1.95219 1.95064 1.93244 2.12328 2.10334 2.05653 2.13426 2.07504 2.07388 2.07630 2.09055 2.11628 2.15870 1.94803 2.17644 2.16411 2.01841 2.10066 2.05188 2.10185 2.12946 2.07402 2.11292 2.09624 2.14864 2.04046 2.09409 2.09337 2.08533 2.10448 2.15155 2.02040 2.11123 2.12739 2.04150 2.11430 -1.54618 2.64280 0.60120 -0.01069 3.13792 0.00324 -3.13712 0.00519 -3.13899 0.00001 3.14142 -0.00069 -3.14133 1.50384 -1.64764 -2.78125 0.35046 -0.60326 2.52845 3.14134 -0.01140 0.00938 3.13982 3.14058 -0.00230 -0.01053 3.12977 -0.03413 3.11456 3.10925 -0.02524 3.14133 -0.00181 -0.00205 3.13799 3.14125 -0.00015 0.00139 -3.14001 -0.00180 3.14115 -3.13207 0.01088 -3.14034 0.00144 0.00283 -3.13858 -0.00588 3.13843 3.13436 -0.00451 -3.14146 -0.00087 -0.00005 3.14054 -0.00003 0.00012 0.00003 0.00011 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00006 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00026 -0.00011 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00006 -0.00004 0.00000 0.00006 0.00000 0.00009 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00003 0.00003 0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00021 -0.00001 -0.00003 0.00001 -0.00017 -0.00005 0.00001 0.00011 0.00006 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00016 -0.00007 -0.00010 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00003 0.00000 0.00003 0.00003 0.00000 -0.00003 0.00000 0.00003 -0.00004 0.00003 -0.00002 -0.00001 0.00003 -0.00004 0.00001 -0.00007 0.00001 0.00004 -0.00010 -0.00020 0.00017 0.00002 0.00002 -0.00008 0.00005 0.00002 -0.00007 -0.00010 0.00054 0.00028 0.00035 0.00009 0.00052 0.00026 -0.00016 0.00001 0.00010 0.00027 0.00002 0.00017 -0.00023 -0.00008 0.00086 0.00077 0.00083 0.00073 -0.00007 -0.00010 -0.00003 -0.00007 0.00004 0.00006 0.00000 0.00003 0.00008 0.00005 -0.00009 -0.00013 0.00002 0.00001 0.00005 0.00005 -0.00015 -0.00004 -0.00012 -0.00001 0.00004 0.00007 0.00004 0.00007 -0.00014 0.00037 0.00003 0.00007 0.00003 -0.00001 0.00003 0.00000 -0.00007 0.00003 -0.00005 -0.00001 -0.00002 0.00017 -0.00007 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00003 0.00002 -0.00002 0.00000 0.00004 0.00006 -0.00016 -0.00003 0.00002 0.00006 0.00011 -0.00008 -0.00003 0.00005 -0.00005 0.00000 0.00000 -0.00003 0.00003 -0.00007 0.00020 -0.00013 0.00004 0.00002 -0.00006 0.00008 0.00001 -0.00009 0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00003 0.00007 -0.00010 -0.00001 0.00005 -0.00004 0.00006 0.00002 -0.00007 -0.00009 -0.00012 -0.00015 -0.00003 -0.00002 -0.00046 0.00017 0.00006 0.00052 -0.00013 0.00009 0.00002 0.00006 0.00037 0.00051 0.00045 0.00059 0.00053 0.00067 0.00007 -0.00033 -0.00007 -0.00046 0.00033 -0.00033 0.00047 -0.00019 0.00070 0.00070 0.00068 0.00069 -0.00011 -0.00010 -0.00010 -0.00009 0.00019 -0.00005 0.00018 -0.00006 -0.00030 -0.00020 0.00010 0.00021 -0.00001 0.00000 -0.00003 -0.00001 0.00032 -0.00017 0.00022 -0.00027 0.00006 0.00002 0.00004 0.00001 -0.00015 0.00063 -0.00008 0.00009 0.00002 -0.00002 0.00003 0.00002 -0.00014 -0.00001 -0.00004 0.00005 -0.00002 0.00025 -0.00011 0.00002 -0.00001 0.00000 0.00001 0.00007 0.00004 0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00020 -0.00003 -0.00003 0.00005 -0.00011 -0.00021 -0.00001 0.00013 0.00012 0.00010 -0.00008 -0.00002 0.00004 -0.00003 -0.00001 0.00000 -0.00005 0.00004 0.00010 0.00013 -0.00022 0.00004 0.00002 -0.00006 0.00011 -0.00001 -0.00010 -0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00003 0.00003 0.00010 -0.00014 0.00002 0.00003 -0.00005 0.00008 -0.00002 -0.00006 -0.00016 -0.00011 -0.00010 -0.00013 -0.00022 -0.00029 0.00020 0.00008 0.00043 -0.00009 0.00011 -0.00005 -0.00004 0.00091 0.00079 0.00080 0.00068 0.00105 0.00093 -0.00009 -0.00031 0.00003 -0.00020 0.00035 -0.00015 0.00024 -0.00027 0.00156 0.00147 0.00151 0.00142 -0.00018 -0.00021 -0.00013 -0.00016 0.00023 0.00002 0.00018 -0.00003 -0.00022 -0.00015 0.00001 0.00008 0.00000 0.00001 0.00003 0.00003 0.00017 -0.00020 0.00010 -0.00027 0.00009 0.00009 0.00009 0.00008 3.43272 2.85393 2.63702 2.37283 2.57846 2.58267 2.57592 2.58016 2.85358 2.08053 2.08528 2.68160 2.68102 2.82119 2.67984 2.68263 2.66661 2.06963 2.07462 2.65476 2.06412 2.67383 2.06797 2.06800 2.67067 2.07096 2.06895 2.02847 2.04378 2.06007 1.94694 1.79358 1.88073 1.95217 1.95077 1.93256 2.12337 2.10327 2.05651 2.13431 2.07501 2.07386 2.07630 2.09050 2.11633 2.15879 1.94816 2.17621 2.16415 2.01843 2.10061 2.05199 2.10184 2.12936 2.07401 2.11291 2.09626 2.14863 2.04049 2.09406 2.09340 2.08544 2.10435 2.15157 2.02044 2.11118 2.12747 2.04148 2.11424 -1.54634 2.64269 0.60109 -0.01082 3.13770 0.00295 -3.13692 0.00527 -3.13855 -0.00007 3.14154 -0.00074 -3.14137 1.50475 -1.64685 -2.78045 0.35114 -0.60221 2.52938 3.14125 -0.01172 0.00940 3.13962 3.14093 -0.00246 -0.01029 3.12951 -0.03257 3.11603 3.11076 -0.02382 3.14115 -0.00201 -0.00218 3.13784 3.14148 -0.00013 0.00157 -3.14004 -0.00202 3.14101 -3.13206 0.01096 -3.14034 0.00145 0.00286 -3.13855 -0.00571 3.13823 3.13446 -0.00478 -3.14137 -0.00078 0.00003 3.14063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000019 0.003724 0.001097 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.200019e-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 R25 R26 R27 1 2 2 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 11 12 12 13 13 14 15 16 17 15 6 10 10 11 16 14 17 7 18 19 9 11 10 12 14 13 20 21 15 22 16 23 24 17 25 26 1.8166 1.5099 1.3955 1.2556 1.3645 1.3667 1.3631 1.3654 1.5101 1.101 1.1035 1.419 1.4187 1.4928 1.4182 1.4196 1.4111 1.0952 1.0978 1.4048 1.0923 1.4149 1.0943 1.0943 1.4133 1.0959 1.0948 -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 = 0.0|-DE/DX = 0.0|-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 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 6 11 14 2 2 2 7 7 18 6 6 9 10 10 12 7 7 13 2 2 3 4 4 7 8 8 15 9 9 16 5 5 8 1 1 12 4 4 13 5 5 15 2 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 16 17 7 18 19 18 19 19 9 11 11 12 14 14 13 20 20 3 8 8 7 21 21 15 22 22 16 23 23 8 24 24 12 17 17 13 25 25 15 26 26 116.234 117.1014 118.035 111.5481 102.7708 107.7699 111.8521 111.7635 110.7206 121.6548 120.5126 117.8303 122.2842 118.8912 118.8245 118.9632 119.7797 121.2539 123.6842 111.6138 124.7007 123.9946 115.6464 120.359 117.564 120.4271 122.0088 118.8326 121.0614 120.1059 123.108 116.9095 119.9826 119.9411 119.4808 120.5781 123.2747 115.7607 120.9645 121.8903 116.9694 121.1403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 6 6 16 16 11 11 17 17 14 14 2 2 18 18 19 19 6 6 11 11 6 6 9 9 12 12 14 14 10 10 14 14 10 10 12 12 7 7 20 20 8 8 22 22 9 9 23 23 1 1 12 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 6 6 6 10 10 11 11 16 16 14 14 17 17 7 7 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 7 18 19 3 8 7 21 13 25 8 24 15 26 9 11 9 11 9 11 13 20 13 20 4 21 4 21 2 3 2 3 15 22 15 22 5 24 5 24 16 23 16 23 1 17 1 17 4 25 4 25 5 26 5 -88.5896 151.4212 34.4462 -0.6124 179.7894 0.1857 -179.7438 0.2976 -179.8508 0.0007 179.9902 -0.0396 -179.9849 86.1635 -94.4028 -159.3537 20.0799 -34.5643 144.8693 179.9855 -0.6533 0.5373 179.8984 179.9417 -0.132 -0.6034 179.3229 -1.9557 178.451 178.147 -1.4464 179.9851 -0.1036 -0.1175 179.7938 179.9806 -0.0086 0.0796 -179.9096 -0.1031 179.9747 -179.4545 0.6234 -179.9281 0.0824 0.1621 -179.8274 -0.3371 179.8188 179.5857 -0.2584 -179.9926 -0.0496 -0.0031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.59359999999987 AuxInfo=1/0/N:13,9,16,12,11,14,17,6,7,8,15,10,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.2,15.2,16.1/rA:26ClOO1N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2;s6;;s7;s2s3s8;s4s7;s8;s9;s5s8;s1s12;s4s13;s5s15;s6;s6;s9;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.202241 0.000000 6.343819 2.264527 0.000000 8.280593 4.511710 5.468204 0.000000 3.972090 4.768586 4.268279 8.422806 0.000000 6.590568 1.464994 2.711429 3.788598 6.120257 0.000000 7.178421 2.421214 3.243206 2.427449 6.707644 1.496602 0.000000 3.982330 2.344617 2.418156 6.255265 2.425479 3.716461 4.385521 0.000000 7.847058 3.221860 3.055604 2.811063 6.741556 2.521522 1.403362 4.654265 0.000000 5.217662 1.376803 1.210617 5.286713 3.752881 2.431315 3.146108 1.479839 3.389584 0.000000 7.436486 3.319072 4.567728 1.356968 7.606582 2.527368 1.409287 5.301346 2.416007 4.271315 0.000000 2.696328 2.705809 3.658640 6.400790 2.824038 4.165054 4.830744 1.401921 5.382804 2.521533 5.433839 0.000000 8.664706 4.452993 4.292882 2.425234 7.660605 3.794948 2.415915 5.728209 1.395728 4.613735 2.757642 6.370145 0.000000 4.455290 3.652105 2.913694 7.373062 1.355500 4.908514 5.505935 1.413279 5.496487 2.488927 6.518722 2.428806 6.496366 0.000000 1.709380 4.100967 4.812883 7.609145 2.415392 5.561409 6.186375 2.397956 6.667643 3.777014 6.723231 1.396668 7.572694 2.746680 0.000000 8.838474 4.949851 5.337727 1.358792 8.433914 4.255447 2.759236 6.421916 2.410307 5.407705 2.329848 6.798237 1.405190 7.348600 7.979998 0.000000 2.699919 4.936237 5.036718 8.521947 1.357250 6.383885 6.988984 2.761341 7.239256 4.239170 7.689410 2.431410 8.129557 2.332922 1.408345 8.708745 0.000000 6.634164 1.996070 3.696049 4.040488 6.721572 1.107010 2.190334 4.314013 3.448961 3.230946 2.691231 4.472678 4.594448 5.603542 5.834234 4.792201 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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|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73062 -18.82224 -18.78311 -14.02609 -14.00731 -10.05143 -9.98877 -9.97757 -9.96773 -9.96268 -9.95620 -9.95303 -9.94817 -9.94658 -9.93654 -9.92958 -9.92508 -9.21189 -7.03728 -7.02376 -7.02301 -1.05180 -0.96976 -0.90270 -0.87997 -0.84339 -0.77676 -0.75730 -0.72325 -0.71031 -0.67436 -0.62450 -0.59638 -0.58617 -0.57213 -0.52992 -0.50779 -0.48528 -0.48108 -0.47412 -0.45662 -0.44765 -0.42921 -0.42542 -0.41967 -0.40196 -0.39209 -0.39115 -0.38691 -0.36920 -0.36760 -0.36421 -0.34427 -0.33474 -0.32430 -0.29848 -0.28717 -0.28202 -0.27052 -0.25889 -0.25170 -0.24953 -0.22326 -0.20763 -0.11245 -0.08216 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26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|26 H 1S|2S 0.74382 1.22404 0.97450 1.00960 1.09074 0.92615 1.80194 1.79486 1.79212 0.22686 0.22771 0.22769 0.91912 0.82604 0.79388 0.90666 0.78118 0.71527 1.13234 0.85930 0.94668 0.89175 1.04370 1.23796 1.16078 0.23367 0.44208 0.31368 1.13243 0.85922 0.97057 0.84490 1.23873 1.04409 1.13207 0.38735 0.31225 0.30268 1.15976 0.83035 0.89216 0.72958 0.93170 0.99130 1.00157 0.19827 0.24788 0.01158 1.15978 0.83032 0.89400 0.73520 1.02046 0.86581 1.03431 0.09584 0.13299 0.21597 1.17436 0.81407 0.74263 0.71554 0.70759 0.92853 0.97620 0.04311 0.16133 0.22904 1.17434 0.81399 0.75866 0.35168 0.84136 0.85224 0.92123 0.06339 -0.00931 -0.22220 1.17431 0.81388 0.75705 0.44866 0.88799 0.84436 0.90001 -0.02297 0.06687 -0.10736 1.17440 0.81400 0.76019 0.53389 0.83321 0.85613 0.92708 0.13583 0.18214 0.07335 1.17450 0.81383 0.80631 0.19519 0.88841 0.80380 0.80647 0.06795 0.12613 0.08726 1.17441 0.81407 0.76479 0.53302 0.81097 0.82517 0.95340 0.19207 0.18807 0.21579 1.17437 0.81394 0.75644 0.53382 0.90678 0.81029 0.90135 0.03034 0.10087 0.17047 1.17437 0.81411 0.75746 0.50457 0.83402 0.84574 0.94792 0.09008 0.06422 0.16539 1.17440 0.81404 0.76378 0.55435 0.85226 0.82540 0.90839 0.14732 0.18892 0.18290 1.17435 0.81394 0.75607 0.58960 0.93983 0.82640 0.84560 -0.00399 0.12792 0.03360 1.17443 0.81419 0.77007 0.49858 0.85017 0.86348 0.86911 0.19178 0.19054 0.10631 1.17442 0.81408 0.76858 0.49744 0.93726 0.80926 0.83763 0.16389 0.18172 0.15040 0.51180 0.25962 0.50733 0.24691 0.50935 0.20066 0.51646 0.23094 0.50424 0.19378 0.51614 0.24405 0.50793 0.21149 0.51565 0.23797 0.51004 0.22102 -0.5423 1.0189 -0.5929 1.2976 -112.9769 -107.3059 -101.6931 -7.4677 -10.0378 -5.7412 -5.6516 0.0194 5.6322 -7.4677 -10.0378 -5.7412 -36.1412 57.4508 32.4774 -13.3782 21.7283 32.9699 -57.2020 16.8369 12.1530 13.1487 -6320.6936 -948.5351 -934.2828 91.9706 18.8376 215.4566 -224.0207 274.8252 -193.7819 -1199.7262 -1188.0966 -319.2604 -162.3616 90.2667 87.2952 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 0 239.59359999999987 AuxInfo=1/0/N:13,9,16,12,11,14,17,6,7,8,15,10,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.2,15.2,16.1/rA:26ClOO1N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2;s6;;s7;s2s3s8;s4s7;s8;s9;s5s8;s1s12;s4s13;s5s15;s6;s6;s9;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.353128 0.000000 6.493819 2.338268 0.000000 8.639529 4.599028 5.685415 0.000000 4.084527 4.836293 4.264297 8.673147 0.000000 6.802061 1.509900 2.776641 3.822129 6.205540 0.000000 7.461722 2.497031 3.394259 2.457490 6.863896 1.510120 0.000000 4.101695 2.389649 2.437001 6.471901 2.446860 3.787640 4.532528 0.000000 8.157662 3.331200 3.267389 2.846817 6.933334 2.557974 1.419014 4.844236 0.000000 5.345849 1.395491 1.255600 5.454913 3.784412 2.467790 3.262373 1.492774 3.562121 0.000000 7.764579 3.389113 4.733091 1.364453 7.806607 2.543402 1.418747 5.476375 2.430268 4.397605 0.000000 2.796584 2.766352 3.710644 6.656679 2.849642 4.275113 5.016427 1.418169 5.599595 2.549714 5.656437 0.000000 9.012409 4.567418 4.540355 2.447812 7.906783 3.838092 2.438060 5.957529 1.411110 4.814770 2.764786 6.623081 0.000000 4.568321 3.701579 2.901234 7.589844 1.363102 4.970362 5.639219 1.419573 5.674228 2.508235 6.685586 2.442871 6.724922 0.000000 1.816595 4.169997 4.850661 7.890438 2.429043 5.679345 6.379660 2.414216 6.887812 3.807644 6.965957 1.404799 7.836954 2.752641 0.000000 9.198757 5.046679 5.575721 1.366701 8.693620 4.289686 2.780613 6.651063 2.432888 5.595554 2.329953 7.058300 1.414914 7.580659 8.261341 0.000000 2.797179 5.006231 5.052433 8.795896 1.365351 6.487937 7.167026 2.780276 7.448071 4.270816 7.916965 2.447586 8.389854 2.339171 1.413253 8.986977 0.000000 6.899389 2.055936 3.748165 4.032455 6.843830 1.100973 2.174922 4.410993 3.451591 3.270765 2.676367 4.624585 4.596684 5.690939 6.004480 4.783290 6.963751 0.000000 7.414991 2.124747 2.422860 4.577697 6.290763 1.103508 2.175762 4.005448 2.750868 2.563339 3.400114 4.758858 4.125522 4.983239 6.129246 4.831306 6.762380 1.813722 0.000000 8.219724 3.386251 2.571200 3.941971 6.466254 2.775778 2.181012 4.538009 1.095202 3.219198 3.428592 5.528028 2.189602 5.160737 6.775298 3.437795 7.156396 3.807013 2.586422 0.000000 7.524817 3.503137 5.263997 2.088934 8.067934 2.763075 2.189181 5.695985 3.434875 4.732293 1.097837 5.647714 3.862073 7.014655 6.933796 3.306121 8.022927 2.459335 3.727491 4.351172 0.000000 2.962170 2.426460 4.040190 6.056641 3.941881 3.842910 4.580697 2.184767 5.400235 2.787108 5.013262 1.092263 6.396591 3.439403 2.189321 6.644552 3.449153 3.985624 4.516191 5.518859 4.839320 0.000000 9.703029 5.393938 4.954285 3.424798 8.243291 4.739406 3.440755 6.506402 2.186837 5.414079 3.858348 7.293080 1.094321 7.084482 8.438256 2.180102 8.844033 5.576668 4.869620 2.543978 4.955123 7.191502 0.000000 5.662054 4.075650 2.595454 7.763609 2.099014 5.112639 5.720181 2.182989 5.529566 2.711567 6.904498 3.438191 6.576345 1.094340 3.846811 7.594690 3.317720 5.949362 4.919548 4.835449 7.359733 4.351452 6.803264 0.000000 10.004623 6.105682 6.574619 2.090641 9.550070 5.384303 3.875947 7.608595 3.436027 6.617214 3.304752 7.984098 2.190567 8.484900 9.127521 1.095904 9.831345 5.847209 5.914649 4.361952 4.172958 7.577266 2.527689 8.485949 0.000000 2.944783 6.081445 6.116940 9.783187 2.102062 7.571055 8.234368 3.874867 8.503794 5.364634 8.939598 3.444629 9.400643 3.318192 2.190026 9.972879 1.094824 8.017416 7.853275 8.213254 9.019722 4.365660 9.825438 4.194103 10.781146 0.000000 0.7854834 0.1840371 0.1650298 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= 186 186 186 186 186 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39723 LenC2= 6686 LenP2D= 21921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.44D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 185 185 185 185 185 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1181.44013719220 -1181.40920073619 0.030936456006 -1181.54913130751 -0.139930571318 -1181.60337006501 -0.054238757503 -1181.64995148863 -0.046581423619 -1181.65270474186 -0.002753253222 -1181.65290938122 -0.000204639366 -1181.65298509790 -0.000075716679 -1181.65299340508 -0.000008307179 -1181.65291936071 0.000074044366 -1181.65291917604 0.000000184678 -1181.65291965252 -0.000000476488 -1181.65291975982 -0.000000107296 -1181.65291978248 -0.000000022657 -1181.65291978316 -0.000000000684 -1181.65291978325 -0.000000000086 -1181.65291978325 -0.000000000006 -1181.65291978 17 1.177772499595e+03 -5.143181261076e+03 1.600034738901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.13344064e-01 4.00849016e-01 -2.33283633e-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 26 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.014486388 -0.031300860 -0.036825530 0.011916203 -0.011297373 -0.015854913 -0.015558796 0.038269649 0.054238750 -0.005486217 -0.008507535 -0.006120094 0.006926003 0.001539218 0.007316756 -0.003771853 0.009064437 -0.010925990 -0.001172415 0.004258882 -0.008413197 -0.000249512 0.005165013 0.008870659 0.004369802 0.009139554 0.008859346 0.017661925 -0.028224486 -0.039167511 -0.001891452 -0.001200183 -0.000544420 -0.005293889 -0.001984762 -0.007170217 -0.003771073 -0.003544042 0.007407293 -0.000900006 0.003777480 0.005538244 -0.005835753 0.019501598 0.025215144 -0.004121350 -0.004417498 0.000470971 0.003250233 0.000978531 0.003656076 -0.006353421 0.001128585 0.004043916 -0.001348704 -0.001891784 -0.000185396 -0.001135943 0.000008807 -0.001243791 0.000196086 0.000965046 -0.000524880 0.001451419 0.000717637 0.002165923 -0.001312925 -0.000294332 0.004298052 0.000216041 -0.002756801 -0.004100118 0.000186254 0.000427401 -0.000072490 -0.002457043 0.000477820 -0.000932583 0.054238750 0.012734504 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1181.66485673233 -1181.66488441090 -0.000027678571 -1181.66488444014 -0.000000029239 -1181.66488465405 -0.000000213902 -1181.66488469976 -0.000000045715 -1181.66488470796 -0.000000008201 -1181.66488470841 -0.000000000448 -1181.66488470851 -0.000000000097 -1181.66488470849 0.000000000020 -1181.66488471 9 1.177020037014e+03 -5.095962190343e+03 1.576903790120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|26 H 1S|2S 0.74384 1.22400 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0.10664 0.17218 1.17440 0.81414 0.75759 0.51047 0.83428 0.83571 0.94203 0.08338 0.07550 0.15905 1.17442 0.81404 0.76582 0.55185 0.84934 0.82374 0.90665 0.14560 0.18692 0.18250 1.17450 0.81394 0.75196 0.63125 0.92430 0.80133 0.81694 -0.02733 0.13222 0.03991 1.17445 0.81419 0.77108 0.50092 0.85354 0.85399 0.86555 0.19068 0.19264 0.10511 1.17444 0.81409 0.77057 0.50365 0.94200 0.80360 0.83223 0.16510 0.17966 0.14309 0.51315 0.25655 0.50751 0.24351 0.51018 0.20745 0.51600 0.23392 0.50521 0.19125 0.51294 0.25043 0.51007 0.20308 0.51566 0.23730 0.51112 0.21657 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 26 Cl O O N N C C C C C C C C C C C C H H H H H H H H H -0.034841 -0.270610 -0.253826 -0.000373 0.006233 -0.471714 0.452751 0.237021 -0.294850 0.226204 -0.460902 -0.196170 -0.186568 -0.400861 -0.059013 -0.322157 -0.328432 0.230301 0.248981 0.282371 0.250077 0.303539 0.236635 0.286856 0.247041 0.272306 0.00000 -3.81841758e-01 4.28190268e-01 -1.18631337e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9705 1.0884 -0.3015 1.4891 -112.8665 -108.5494 -102.2251 -6.7457 -9.5651 -6.4908 -4.9862 -0.6690 5.6552 -6.7457 -9.5651 -6.4908 -50.1586 58.3420 37.6194 -20.0990 24.4072 43.3506 -63.7648 18.3285 13.4253 11.0393 -6784.5994 -966.6004 -958.2192 121.1907 47.7523 237.3352 -241.5631 311.7808 -211.3387 -1288.7627 -1272.9513 -326.3626 -183.2722 105.1582 92.3539 0 -1181.6648847 6.195E-9 3.252E-5 -3.7071155,-0.497409,4.2045245,-5.015254,-7.1113819,-4.8257827 C01 [X(C12H9Cl1N2O2)] -0.3818418 0.4281903 -0.1186313 @ -0.000014436 0.000016506 0.000028501 0.000087693 -0.000051887 -0.000025454 -0.000013712 0.000071071 0.000079786 -0.000022423 -0.000009128 0.000003241 0.000028460 -0.000005825 -0.000004345 -0.000118385 0.000029417 0.000001515 0.000015497 0.000024499 -0.000011265 0.000055172 -0.000045488 -0.000028800 -0.000028712 0.000009068 0.000014082 -0.000011482 -0.000033450 -0.000090289 0.000029960 -0.000011867 0.000016788 -0.000014768 0.000053560 0.000065197 0.000003746 -0.000005119 0.000003997 -0.000019974 0.000005240 0.000015494 0.000049556 -0.000065827 -0.000064174 -0.000006137 0.000010625 -0.000010897 -0.000034188 0.000034084 0.000024684 -0.000010235 -0.000009315 -0.000002778 0.000009772 -0.000013300 -0.000003721 0.000003873 -0.000001102 -0.000006496 0.000000593 0.000001291 -0.000002385 -0.000003501 -0.000010756 -0.000007958 0.000001014 0.000007857 0.000000558 -0.000002259 0.000008369 -0.000006319 0.000006325 -0.000002879 0.000015236 0.000008552 -0.000005645 -0.000004197 239.59359999999987 AuxInfo=1/0/N:13,9,16,12,11,14,17,6,7,8,15,10,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.2,15.2,16.1/rA:26ClOO1N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2;s6;;s7;s2s3s8;s4s7;s8;s9;s5s8;s1s12;s4s13;s5s15;s6;s6;s9;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000211897 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H9ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.59359999999987 0 1 AuxInfo=1/0/N:13,9,16,12,11,14,17,6,7,8,15,10,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.2,15.2,16.1/rA:26ClOO1N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2;s6;;s7;s2s3s8;s4s7;s8;s9;s5s8;s1s12;s4s13;s5s15;s6;s6;s9;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9075.inp" -scrdir="/scratch/" chk=000211897-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 000211897 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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 0.000043 0.031538 0.010699 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.251490e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1160.3734970016 196 456 196 64 64 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 26 26 26 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 0 239.59359999999987 AuxInfo=1/0/N:13,9,16,12,11,14,17,6,7,8,15,10,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.2,15.2,16.1/rA:26ClOO1N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2;s6;;s7;s2s3s8;s4s7;s8;s9;s5s8;s1s12;s4s13;s5s15;s6;s6;s9;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.353128 0.000000 6.493819 2.338268 0.000000 8.639529 4.599028 5.685414 0.000000 4.084527 4.836293 4.264297 8.673147 0.000000 6.802061 1.509900 2.776640 3.822129 6.205540 0.000000 7.461722 2.497031 3.394259 2.457489 6.863896 1.510120 0.000000 4.101695 2.389649 2.437001 6.471901 2.446860 3.787640 4.532528 0.000000 8.157663 3.331199 3.267388 2.846817 6.933334 2.557974 1.419014 4.844236 0.000000 5.345850 1.395492 1.255600 5.454913 3.784411 2.467790 3.262373 1.492774 3.562121 0.000000 7.764579 3.389113 4.733090 1.364453 7.806606 2.543402 1.418747 5.476375 2.430268 4.397605 0.000000 2.796585 2.766352 3.710644 6.656679 2.849641 4.275112 5.016427 1.418169 5.599595 2.549714 5.656436 0.000000 9.012410 4.567418 4.540355 2.447813 7.906783 3.838093 2.438060 5.957530 1.411111 4.814771 2.764786 6.623081 0.000000 4.568322 3.701580 2.901235 7.589845 1.363102 4.970362 5.639220 1.419572 5.674228 2.508235 6.685586 2.442872 6.724923 0.000000 1.816596 4.169997 4.850661 7.890439 2.429042 5.679345 6.379660 2.414216 6.887812 3.807644 6.965957 1.404799 7.836955 2.752641 0.000000 9.198757 5.046678 5.575720 1.366700 8.693619 4.289685 2.780612 6.651062 2.432888 5.595553 2.329952 7.058299 1.414914 7.580659 8.261341 0.000000 2.797179 5.006231 5.052433 8.795895 1.365350 6.487936 7.167026 2.780276 7.448071 4.270816 7.916964 2.447586 8.389854 2.339170 1.413253 8.986976 0.000000 6.899390 2.055936 3.748164 4.032454 6.843829 1.100973 2.174922 4.410993 3.451590 3.270765 2.676367 4.624584 4.596685 5.690939 6.004480 4.783289 6.963751 0.000000 7.414992 2.124747 2.422860 4.577697 6.290763 1.103509 2.175762 4.005448 2.750867 2.563339 3.400114 4.758858 4.125523 4.983240 6.129246 4.831305 6.762380 1.813721 0.000000 8.219725 3.386252 2.571200 3.941971 6.466254 2.775779 2.181012 4.538009 1.095202 3.219199 3.428592 5.528029 2.189603 5.160738 6.775298 3.437794 7.156396 3.807013 2.586422 0.000000 7.524817 3.503136 5.263996 2.088934 8.067933 2.763075 2.189181 5.695985 3.434875 4.732293 1.097837 5.647713 3.862074 7.014655 6.933796 3.306120 8.022926 2.459335 3.727491 4.351172 0.000000 2.962170 2.426460 4.040190 6.056641 3.941880 3.842910 4.580697 2.184768 5.400236 2.787108 5.013262 1.092263 6.396591 3.439403 2.189321 6.644551 3.449153 3.985624 4.516191 5.518860 4.839320 0.000000 9.703029 5.393938 4.954284 3.424798 8.243290 4.739406 3.440754 6.506402 2.186837 5.414079 3.858347 7.293079 1.094321 7.084482 8.438256 2.180103 8.844032 5.576668 4.869620 2.543977 4.955123 7.191501 0.000000 5.662055 4.075650 2.595453 7.763608 2.099014 5.112638 5.720180 2.182989 5.529566 2.711567 6.904498 3.438191 6.576345 1.094340 3.846811 7.594690 3.317721 5.949361 4.919547 4.835449 7.359732 4.351452 6.803263 0.000000 10.004624 6.105682 6.574619 2.090642 9.550070 5.384303 3.875947 7.608595 3.436028 6.617215 3.304752 7.984098 2.190567 8.484901 9.127522 1.095905 9.831345 5.847209 5.914650 4.361953 4.172959 7.577266 2.527690 8.485949 0.000000 2.944783 6.081445 6.116941 9.783187 2.102062 7.571055 8.234369 3.874867 8.503794 5.364634 8.939598 3.444630 9.400644 3.318192 2.190026 9.972879 1.094825 8.017416 7.853275 8.213254 9.019722 4.365661 9.825438 4.194104 10.781147 0.000000 C12H9ClN2O2 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 0 239.59359999999987 AuxInfo=1/0/N:13,9,16,12,11,14,17,6,7,8,15,10,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.2,15.2,16.1/rA:26ClOO1N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2;s6;;s7;s2s3s8;s4s7;s8;s9;s5s8;s1s12;s4s13;s5s15;s6;s6;s9;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7854834 0.1840371 0.1650298 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39723 LenC2= 6686 LenP2D= 21921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.44D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 185 185 185 185 185 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1181.45940633496 -1181.36592562830 0.093480706661 -1181.53957540327 -0.173649774966 -1181.59675065509 -0.057175251827 -1181.66083701249 -0.064086357400 -1181.66419794083 -0.003360928341 -1181.66460790153 -0.000409960699 -1181.66475348204 -0.000145580506 -1181.66477051625 -0.000017034209 -1181.66484473481 -0.000074218563 -1181.66484400580 0.000000729009 -1181.66484512672 -0.000001120914 -1181.66484513277 -0.000000006057 -1181.66484515567 -0.000000022898 -1181.66484515681 -0.000000001139 -1181.66484515689 -0.000000000083 -1181.66484515694 -0.000000000045 -1181.66484515699 -0.000000000046 -1181.66484516 18 1.177020263693e+03 -5.095962846126e+03 1.576904240274e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 402653184 MDV= 216146192 LenX= 216146192 LenY= 216107335 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= 19306 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201005. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.04D-14 1.23D-09 XBig12= 3.78D+02 7.64D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.04D-14 1.23D-09 XBig12= 1.56D+02 2.31D+00. 78 vectors produced by pass 2 Test12= 1.04D-14 1.23D-09 XBig12= 1.21D+00 1.83D-01. 78 vectors produced by pass 3 Test12= 1.04D-14 1.23D-09 XBig12= 1.76D-03 3.97D-03. 72 vectors produced by pass 4 Test12= 1.04D-14 1.23D-09 XBig12= 3.49D-07 5.23D-05. 13 vectors produced by pass 5 Test12= 1.04D-14 1.23D-09 XBig12= 2.35D-11 5.90D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.23D-09 XBig12= 2.68D-15 6.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 400 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.318 5.131 162.981 3.305 13.922 103.890 316.237 17.473 376.579 6.487 46.471 191.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1313.500S 2017-11-19T02:46:14.000+01:00 -100.72584 -18.83021 -18.78491 -14.03231 -14.01257 -10.05640 -9.99655 -9.98192 -9.97262 -9.96654 -9.96335 -9.95948 -9.95189 -9.95074 -9.94271 -9.93680 -9.93107 -9.20472 -7.03068 -7.01670 -7.01625 -1.03016 -0.95361 -0.90052 -0.87829 -0.81567 -0.77275 -0.75668 -0.72221 -0.71219 -0.67088 -0.62460 -0.59786 -0.58686 -0.57156 -0.53193 -0.50410 -0.48427 -0.47984 -0.47317 -0.45365 -0.44527 -0.42541 -0.41960 -0.41663 -0.39937 -0.39395 -0.39267 -0.38056 -0.36954 -0.36685 -0.36549 -0.34346 -0.32723 -0.32533 -0.29303 -0.28570 -0.28354 -0.27199 -0.25881 -0.25324 -0.25272 -0.22925 -0.21334 -0.11885 -0.08715 -0.07986 -0.06967 -0.03627 -0.02997 0.02883 0.06718 0.07461 0.08515 0.09169 0.10834 0.11848 0.12152 0.12521 0.12993 0.13573 0.13966 0.15747 0.15922 0.16934 0.17719 0.18189 0.20026 0.21476 0.22772 0.23101 0.23433 0.24006 0.25120 0.25460 0.25848 0.27537 0.28111 0.29079 0.30412 0.30579 0.30829 0.31801 0.32394 0.32789 0.33519 0.33873 0.34670 0.35650 0.36540 0.36631 0.36855 0.38039 0.38833 0.39292 0.39598 0.40196 0.41784 0.42231 0.42788 0.44253 0.45648 0.45868 0.50132 0.50931 0.51566 0.53655 0.54337 0.55741 0.58481 0.59573 0.60565 0.60817 0.60969 0.61945 0.62807 0.64350 0.66094 0.67250 0.67556 0.69250 0.71512 0.73676 0.76445 0.76893 0.79023 0.81197 0.82019 0.85278 0.87343 0.89658 0.90815 0.91627 0.92772 0.94560 0.95627 0.97163 0.99682 1.01345 1.03032 1.09582 1.10233 1.10770 1.15599 1.17240 1.20835 1.25672 1.26544 1.29239 1.31125 1.33954 1.43905 1.46784 1.67533 1.75815 5.85396 5.88367 5.88620 8.79944 22.24629 22.31520 22.43488 22.47393 22.54470 22.55830 22.56843 22.56974 22.62329 22.63659 22.69348 22.70530 31.48354 31.50169 41.49911 41.53663 217.70411 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 26 Cl O O N N C C C C C C C C C C C C H H H H H H H H H -0.034826 -0.270632 -0.253863 -0.000427 0.006106 -0.472003 0.452846 0.236965 -0.294822 0.226391 -0.460827 -0.196078 -0.186618 -0.400722 -0.059127 -0.322107 -0.328342 0.230341 0.249020 0.282298 0.250073 0.303491 0.236656 0.286846 0.247049 0.272316 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O N N C C C C C C C C C C C C -0.034826 -0.270632 -0.253863 -0.000427 0.006106 0.007358 0.452846 0.236965 -0.012525 0.226391 -0.210755 0.107413 0.050037 -0.113876 -0.059127 -0.075058 -0.056026 0.00000 -4.05159057e-01 -1.45887733e-01 3.97239118e-01 1.97317881e+02 5.13052924e+00 1.62981007e+02 3.30454572e+00 1.39224195e+01 1.03889891e+02 -10.9269 -3.3009 0.0009 0.0010 0.0025 7.4051 17.8771 26.6875 40.6967 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 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|A|A|A 17.6110 26.6711 40.6885 72.3527 104.3735 125.5137 173.5336 188.6278 220.3136 253.9581 294.3181 341.9539 360.7514 384.5216 404.6402 434.8970 461.0999 470.5647 510.3320 600.9849 626.4485 632.1876 691.0974 707.9562 723.3686 729.9200 788.7954 809.9832 837.9750 876.6609 898.9696 929.9341 937.7262 953.7107 957.9664 972.0840 995.0928 1000.6615 1010.3476 1027.8440 1046.5594 1086.8637 1121.1373 1154.5646 1196.3679 1228.2043 1235.9089 1240.8159 1298.4453 1310.9930 1312.3088 1343.0636 1354.3780 1404.8799 1418.7359 1420.3377 1457.0143 1460.7131 1530.3978 1558.2336 1572.2171 1587.3865 1619.9190 3039.6608 3113.2647 3117.3231 3134.7016 3150.2765 3155.4589 3163.5046 3171.1327 3190.3989 7.1594 7.3362 5.2584 9.5699 6.6295 6.3798 5.4739 4.0206 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