Gaussian 09 GINC-KIMIK2080 CBGUSER 000020211 EM64L-G09RevD.01 27-Apr-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 252.0002095999999 0 1 AuxInfo=1/0/N:15,11,14,12,8,9,10,13,2,1,3,4,5,6,7/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,15.2/rA:18ClClFFFNN2C3C3C3C3C3CC3C3HHH/rB:;;;;;;s6;s7s8;s6s7;s8;s1s9;s3s4s5s10;s2s11;s12s14;s6;s11;s15;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25301.inp" -scrdir="/scratch/" chk=000020211.chk nprocshared=4 mem=3GB #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 000020211 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 19 19 19 14 14 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 1 1 1 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 7 7 8 8 9 10 11 11 12 14 15 12 14 13 13 13 8 10 16 9 10 9 11 12 13 14 17 15 15 18 1.7004 1.7242 1.3659 1.3659 1.3646 1.3712 1.3671 1.0115 1.3761 1.3142 1.3921 1.3953 1.4052 1.4746 1.3988 1.0848 1.4005 1.3968 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 8 8 10 9 6 6 9 7 7 8 6 6 7 8 8 14 1 1 9 3 3 3 4 4 5 2 2 11 12 12 14 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 10 16 16 10 9 11 11 8 12 12 7 13 13 14 17 17 9 15 15 4 5 10 5 10 10 11 15 15 14 18 18 107.7729 125.9714 126.2556 105.0396 104.3992 132.2815 123.3193 110.8226 130.0033 119.1741 111.9656 121.3039 126.7305 116.7441 121.1606 122.0954 117.462 124.0409 118.4971 105.4752 105.9857 113.259 105.9704 113.337 112.1721 119.2505 119.4927 121.2567 121.0088 119.1494 119.8418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 16 16 8 8 16 16 10 10 9 9 6 6 11 11 6 6 9 9 7 7 8 8 6 6 6 7 7 7 8 8 17 17 1 1 9 9 2 2 11 11 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 8 8 8 8 10 10 10 10 9 9 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 9 11 9 11 7 13 7 13 8 12 6 13 7 12 7 12 14 17 14 17 1 15 1 15 3 4 5 3 4 5 2 15 2 15 14 18 14 18 12 18 12 18 0.0152 -179.9914 179.9968 -0.0097 -0.0279 179.9638 179.9905 -0.0178 -0.0175 179.9899 0.0276 -179.9635 0.0012 179.9947 -179.993 0.0005 179.9977 0.0056 -0.0098 179.998 0.0199 179.9918 -179.9722 -0.0003 -179.9906 -59.8755 60.085 -0.0002 120.1149 -119.9246 -179.9866 0.0193 0.0055 -179.9886 179.9798 -0.0226 0.0099 -179.9925 179.9859 -0.0117 -0.02 179.9824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 108 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 18 18 18 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= 5460 NPrTT= 27817 LenC2= 4709 LenP2D= 15762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.86D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01101 0.01710 0.02048 0.02070 0.02076 0.02099 0.02104 0.02116 0.02117 0.02127 0.02132 0.02140 0.02382 0.10497 0.10643 0.15557 0.16011 0.16040 0.17441 0.23518 0.24048 0.24747 0.25000 0.25000 0.25000 0.25000 0.25053 0.25430 0.27552 0.30880 0.34590 0.34995 0.35426 0.36794 0.39630 0.41892 0.44161 0.45356 0.45733 0.45844 0.46177 0.46666 0.48696 0.49856 0.50808 0.51901 0.52786 0.61122 RFO step: Lambda=-1.61348108D-05. 1 2 3 0.00141557 0.00000314 0.00000000 0.00000231 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 3.40285 3.43380 2.63083 2.69709 2.69742 2.64199 2.64793 1.92760 2.65736 2.53032 2.72558 2.66499 2.67538 2.82374 2.65273 2.06438 2.65183 2.68798 2.06506 1.86413 2.21596 2.20310 1.81874 1.82504 2.30411 2.15403 1.93373 2.28035 2.06910 1.98314 2.10313 2.19691 2.00888 2.15429 2.12001 2.10184 2.09469 2.08666 1.88332 1.88272 1.97685 1.83360 1.93994 1.94052 2.06954 2.05063 2.16302 2.08467 2.10295 2.09556 -0.00010 3.14158 -3.14143 0.00025 0.00015 -3.14145 3.14148 -0.00013 0.00006 -3.14157 -0.00013 3.14148 0.00003 -3.14153 3.14155 -0.00002 3.14159 -0.00006 0.00009 -3.14155 -0.00009 3.14158 3.14147 -0.00005 3.14071 -1.01875 1.01733 -0.00090 2.12283 -2.12428 3.14153 -0.00010 -0.00002 3.14154 -3.14148 0.00007 0.00004 3.14159 -3.14159 0.00005 0.00004 -3.14151 0.00005 0.00002 -0.00223 -0.00010 -0.00018 -0.00075 -0.00078 -0.00017 -0.00065 -0.00055 -0.00060 0.00003 -0.00037 -0.00015 -0.00013 -0.00014 0.00020 -0.00040 -0.00025 0.00034 -0.00010 -0.00023 0.00024 -0.00011 0.00015 -0.00003 -0.00012 0.00016 -0.00004 -0.00034 0.00029 0.00006 0.00006 -0.00012 0.00006 -0.00055 0.00028 0.00027 -0.00034 -0.00024 0.00078 -0.00033 0.00010 -0.00006 -0.00028 0.00022 0.00006 -0.00031 0.00004 0.00026 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00019 -0.00020 0.00001 0.00019 -0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00169 0.00165 -0.00075 0.00089 0.00086 -0.00010 -0.00032 -0.00003 0.00002 -0.00006 0.00001 -0.00009 -0.00060 -0.00111 -0.00021 -0.00018 -0.00012 -0.00030 -0.00025 -0.00016 0.00045 -0.00029 -0.00005 0.00018 -0.00008 -0.00011 -0.00019 0.00044 -0.00025 0.00021 -0.00023 0.00002 -0.00030 0.00028 0.00002 -0.00019 -0.00075 0.00094 0.00026 0.00021 0.00013 0.00016 -0.00038 -0.00035 -0.00038 -0.00052 0.00091 -0.00119 0.00080 0.00039 -0.00002 -0.00001 -0.00003 -0.00002 0.00004 -0.00005 0.00005 -0.00004 0.00003 0.00001 -0.00005 0.00005 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00017 -0.00010 -0.00009 0.00007 -0.00020 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00015 0.00003 -0.00414 -0.00018 -0.00032 -0.00138 -0.00134 -0.00032 -0.00118 -0.00074 -0.00103 0.00019 -0.00054 0.00013 -0.00014 -0.00030 0.00058 -0.00058 -0.00064 0.00137 -0.00035 -0.00102 0.00107 -0.00049 0.00070 -0.00021 -0.00037 0.00055 -0.00018 -0.00157 0.00134 0.00023 0.00031 -0.00069 0.00038 -0.00205 0.00122 0.00083 -0.00068 -0.00017 0.00383 -0.00277 -0.00009 -0.00062 -0.00117 0.00101 0.00016 -0.00091 -0.00035 0.00126 0.00017 0.00010 -0.00004 -0.00011 -0.00033 -0.00028 -0.00012 -0.00007 -0.00020 -0.00012 0.00032 0.00027 0.00001 -0.00005 0.00008 0.00001 0.00000 0.00005 -0.00009 -0.00004 0.00006 -0.00003 0.00014 0.00005 0.00009 0.00190 -0.00198 0.00014 0.00195 -0.00193 0.00004 0.00010 -0.00001 0.00005 -0.00013 -0.00007 -0.00004 0.00001 0.00002 -0.00004 -0.00004 -0.00010 0.00185 0.00169 -0.00489 0.00071 0.00053 -0.00149 -0.00166 -0.00035 -0.00116 -0.00080 -0.00102 0.00009 -0.00114 -0.00099 -0.00035 -0.00048 0.00046 -0.00088 -0.00089 0.00121 0.00010 -0.00131 0.00102 -0.00031 0.00063 -0.00031 -0.00055 0.00099 -0.00043 -0.00136 0.00111 0.00025 0.00001 -0.00042 0.00041 -0.00224 0.00047 0.00177 -0.00042 0.00004 0.00396 -0.00261 -0.00047 -0.00098 -0.00155 0.00049 0.00106 -0.00209 0.00045 0.00164 0.00016 0.00009 -0.00007 -0.00013 -0.00028 -0.00033 -0.00006 -0.00011 -0.00017 -0.00011 0.00028 0.00032 0.00000 -0.00004 0.00006 0.00001 0.00000 0.00005 -0.00008 -0.00003 0.00006 -0.00001 0.00012 0.00005 0.00010 0.00207 -0.00208 0.00005 0.00202 -0.00213 0.00004 0.00009 -0.00001 0.00004 -0.00011 -0.00006 -0.00003 0.00001 0.00001 -0.00003 -0.00004 -0.00009 3.40469 3.43549 2.62594 2.69780 2.69795 2.64050 2.64627 1.92725 2.65620 2.52952 2.72456 2.66508 2.67424 2.82276 2.65238 2.06391 2.65229 2.68710 2.06417 1.86534 2.21606 2.20178 1.81976 1.82472 2.30474 2.15372 1.93318 2.28134 2.06867 1.98178 2.10424 2.19717 2.00889 2.15388 2.12042 2.09960 2.09516 2.08843 1.88290 1.88276 1.98081 1.83099 1.93948 1.93955 2.06799 2.05111 2.16409 2.08258 2.10340 2.09720 0.00005 -3.14152 -3.14149 0.00012 -0.00013 3.14140 3.14142 -0.00024 -0.00011 3.14150 0.00015 -3.14138 0.00003 -3.14158 -3.14158 0.00000 3.14158 -0.00001 0.00001 -3.14158 -0.00002 3.14156 3.14159 -0.00001 3.14081 -1.01668 1.01526 -0.00085 2.12485 -2.12640 3.14156 -0.00001 -0.00003 3.14158 -3.14159 0.00001 0.00001 -3.14158 -3.14158 0.00002 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002227 0.000331 0.005428 0.001415 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.394944e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 5 6 6 6 7 7 8 8 9 10 11 11 12 14 15 12 14 13 13 13 8 10 16 9 10 9 11 12 13 14 17 15 15 18 1.8007 1.8171 1.3922 1.4272 1.4274 1.3981 1.4012 1.02 1.4062 1.339 1.4423 1.4103 1.4157 1.4943 1.4038 1.0924 1.4033 1.4224 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0022|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 8 8 10 9 6 6 9 7 7 8 6 6 7 8 8 14 1 1 9 3 3 3 4 4 5 2 2 11 12 12 14 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 10 16 16 10 9 11 11 8 12 12 7 13 13 14 17 17 9 15 15 4 5 10 5 10 10 11 15 15 14 18 18 106.8069 126.965 126.2281 104.2063 104.5669 132.0161 123.4171 110.7946 130.6547 118.5507 113.6254 120.5007 125.8739 115.1003 123.4319 121.4678 120.4264 120.0168 119.5567 107.9064 107.8718 113.265 105.0575 111.1506 111.1837 118.5757 117.4922 123.9321 119.4431 120.4903 120.0667 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0008|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003 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 10 10 16 16 8 8 16 16 10 10 9 9 6 6 11 11 6 6 9 9 7 7 8 8 6 6 6 7 7 7 8 8 17 17 1 1 9 9 2 2 11 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 8 8 8 8 10 10 10 10 9 9 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 9 11 9 11 7 13 7 13 8 12 6 13 7 12 7 12 14 17 14 17 1 15 1 15 3 4 5 3 4 5 2 15 2 15 14 18 14 18 12 18 12 -0.0059 -180.0009 -179.9906 0.0144 0.0088 180.0079 179.9936 -0.0072 0.0034 180.0013 -0.0074 -180.0065 0.0017 -179.9966 -180.0027 -0.001 179.9996 -0.0033 0.0053 -179.9975 -0.005 179.999 179.9929 -0.0031 179.9492 -58.3699 58.2888 -0.0517 121.6292 -121.7121 179.9962 -0.006 -0.001 179.9968 -179.9935 0.004 0.0026 -180.0 -179.9999 0.0026 0.0023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.0002095999999 AuxInfo=1/0/N:15,11,14,12,8,9,10,13,2,1,3,4,5,6,7/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,15.2/rA:18ClClFFFNN2C3C3C3C3C3CC3C3HHH/rB:;;;;;;s6;s7s8;s6s7;s8;s1s9;s3s4s5s10;s2s11;s12s14;s6;s11;s15;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.436313 0.000000 5.543867 8.492330 0.000000 6.459066 8.070839 2.174166 0.000000 6.440258 8.047480 2.180479 2.180245 0.000000 4.819348 5.222865 3.645951 2.982985 2.962901 0.000000 3.107324 5.873398 2.807217 3.443406 3.426070 2.222614 0.000000 3.955540 3.974509 4.569725 4.207071 4.185039 1.371208 2.278882 0.000000 2.658837 4.514850 4.139971 4.382000 4.361033 2.183446 1.376063 1.392074 0.000000 4.383054 6.173497 2.372996 2.374041 2.357026 1.367104 1.314156 2.212149 2.135192 0.000000 4.543113 2.699319 5.957515 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AuxInfo=1/0/N:15,11,14,12,8,9,10,13,2,1,3,4,5,6,7/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,15.2/rA:18ClClFFFNN2C3C3C3C3C3CC3C3HHH/rB:;;;;;;s6;s7s8;s6s7;s8;s1s9;s3s4s5s10;s2s11;s12s14;s6;s11;s15;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.541837 0.000000 5.746495 8.647880 0.000000 6.687791 8.179352 2.279693 0.000000 6.689134 8.179595 2.279332 2.265621 0.000000 5.028741 5.335663 3.711276 2.990748 2.990828 0.000000 3.280020 6.005628 2.835442 3.502800 3.503898 2.293499 0.000000 4.129497 4.061596 4.644111 4.237104 4.237447 1.398080 2.344739 0.000000 2.798043 4.617216 4.196695 4.438274 4.439123 2.247046 1.406214 1.442313 0.000000 4.572601 6.292951 2.411288 2.410155 2.410774 1.401224 1.338990 2.247431 2.166682 0.000000 4.697037 2.777142 6.047105 5.452529 5.452709 2.565703 3.687461 1.410250 2.511865 3.640727 0.000000 1.800710 4.091431 5.389689 5.800662 5.801632 3.584236 2.564341 2.456920 1.415748 3.561944 2.896380 0.000000 5.779007 7.731450 1.392173 1.427240 1.427414 2.514289 2.524016 3.669958 3.630128 1.494260 5.015435 4.991755 0.000000 4.104641 1.817089 6.861222 6.556013 6.556421 3.740088 4.189068 2.374640 2.800866 4.544540 1.403763 2.440257 6.013580 0.000000 2.782081 2.776939 6.619781 6.733163 6.733909 4.164171 3.791823 2.797685 2.435894 4.548988 2.494600 1.403288 6.037380 1.422419 0.000000 6.037194 5.701027 4.153655 2.957537 2.956939 1.020043 3.264339 2.170305 3.244267 2.166417 2.964546 4.534949 2.801286 4.302013 4.958540 0.000000 5.789139 2.919679 6.635688 5.733848 5.733729 2.950643 4.553136 2.209018 3.514492 4.241770 1.092424 3.988590 5.462913 2.182883 3.481717 2.975182 0.000000 2.924511 2.886645 7.552219 7.773448 7.774275 5.255702 4.718270 3.890044 3.431867 5.583549 3.469260 2.172452 7.060391 2.185172 1.092783 6.047923 4.363637 0.000000 0.7657627 0.2468189 0.1936304 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= 163 163 163 163 163 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 5460 NPrTT= 27817 LenC2= 4670 LenP2D= 15564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.60D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 163 163 163 163 163 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1634.56880772909 -1634.56221865442 0.006589074666 -1634.78848096639 -0.226262311963 -1634.78302649100 0.005454475391 -1634.81493274093 -0.031906249931 -1634.81999940541 -0.005066664481 -1634.82019484706 -0.000195441650 -1634.82023116821 -0.000036321148 -1634.82023245128 -0.000001283075 -1634.82028118366 -0.000048732382 -1634.82028140771 -0.000000224047 -1634.82028124285 0.000000164862 -1634.82028147695 -0.000000234103 -1634.82028148037 -0.000000003418 -1634.82028148129 -0.000000000919 -1634.82028148132 -0.000000000037 -1634.82028148134 -0.000000000010 -1634.82028148 17 1.630450521141e+03 -6.227915546235e+03 1.781932543801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383055. IVT= 109402 IEndB= 109402 NGot= 402653184 MDV= 291858902 LenX= 291858902 LenY= 291828877 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.72124215e-01 1.51018122e+00 -3.30975166e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 9 9 9 7 7 6 6 6 6 6 6 6 6 1 1 1 -0.003638962 -0.050197348 0.000019670 -0.036753912 0.018274185 -0.000011026 0.007716810 -0.032624083 0.000566662 0.008924251 0.027365071 -0.037808375 0.010647045 0.027425880 0.038978273 0.006520397 0.034514458 -0.000065008 0.010966531 -0.034678518 -0.000208806 -0.013969755 0.021292252 0.000010369 -0.012042750 -0.021818909 0.000117568 0.008714512 -0.001166453 -0.001386272 -0.002008075 0.011467793 -0.000013566 -0.001870571 0.036513051 0.000048685 -0.009846239 -0.023263408 -0.000260578 0.034954542 -0.000075507 0.000023333 -0.004660018 -0.024199751 -0.000021450 0.002653106 0.007116638 0.000018572 -0.003022822 0.005955920 -0.000000856 -0.003284092 -0.001901269 -0.000007194 0.050197348 0.018230346 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1634.84194802424 -1634.84206253795 -0.000114513708 -1634.84203521805 0.000027319898 -1634.84208391400 -0.000048695953 -1634.84208607586 -0.000002161855 -1634.84208619366 -0.000000117804 -1634.84208622349 -0.000000029830 -1634.84208622415 -0.000000000662 -1634.84208622454 -0.000000000387 -1634.84208622454 -0.000000000003 -1634.84208622456 -0.000000000012 -1634.84208622 11 1.629171408282e+03 -6.171626627068e+03 1.754623440026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383055. IVT= 109402 IEndB= 109402 NGot= 402653184 MDV= 291858902 LenX= 291858902 LenY= 291828877 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.728419 -100.725100 -24.329355 -24.324044 -24.324005 -14.105207 -14.044825 -10.183441 -10.025469 -10.003079 -10.001770 -10.000151 -9.979166 -9.958316 -9.952120 -9.207395 -9.203886 -7.033374 -7.030111 -7.019336 -7.018918 -7.015958 -7.015007 -1.211555 -1.138688 -1.129073 -0.991502 -0.863577 -0.847453 -0.812734 -0.781485 -0.738813 -0.707824 -0.673263 -0.620619 -0.604455 -0.587369 -0.547666 -0.539107 -0.538588 -0.508004 -0.493795 -0.462759 -0.446239 -0.440309 -0.431220 -0.410186 -0.408430 -0.387225 -0.384817 -0.379201 -0.377736 -0.371506 -0.369847 -0.364573 -0.343168 -0.307396 -0.294954 -0.290170 -0.285179 -0.267505 -0.250702 -0.236552 -0.109580 -0.065541 -0.053591 -0.049909 -0.016985 -0.002692 0.025370 0.029513 0.061839 0.069875 0.085936 0.104743 0.126976 0.143047 0.147512 0.162976 0.182425 0.205938 0.212256 0.230363 0.245964 0.263444 0.272586 0.289213 0.297297 0.299438 0.307162 0.309948 0.322218 0.340569 0.349264 0.360015 0.360318 0.368550 0.371980 0.376009 0.396728 0.406141 0.433245 0.440951 0.471014 0.475778 0.484232 0.510391 0.529554 0.536488 0.576532 0.590214 0.599065 0.608477 0.627440 0.661812 0.666740 0.690042 0.690366 0.719807 0.731404 0.743856 0.752534 0.786508 0.791602 0.827661 0.846033 0.873793 0.875006 0.907495 0.931059 0.931995 0.949749 0.977841 0.993030 1.022757 1.041825 1.071703 1.086852 1.110848 1.123981 1.163813 1.227023 1.234476 1.337293 1.406920 1.466642 1.748829 1.848661 2.180617 5.848014 5.860297 5.879239 5.884953 5.893277 5.898194 8.771811 8.848853 22.204394 22.349370 22.458974 22.492321 22.528340 22.610805 22.640416 22.735448 31.437528 31.513545 52.875102 52.913200 53.041978 217.669424 217.761292 137.016866 137.016861 37.166177 37.166964 37.167151 22.044292 22.046461 15.965071 15.953605 15.956836 15.955515 15.953978 15.952308 15.954317 15.954159 21.398145 21.398458 20.478849 20.478761 20.497739 20.497815 20.497823 20.498688 3.293937 3.856053 3.882897 1.812385 2.092393 1.882188 2.577672 2.343866 2.220924 2.051177 2.357893 1.668661 2.174122 2.003692 1.881634 2.670928 2.606156 1.729199 1.877103 1.572003 1.280247 1.714697 1.859987 3.113423 3.085453 2.192435 2.538952 2.944435 2.490486 2.465833 2.070410 3.510417 1.572203 1.830883 2.413030 2.064113 2.415912 2.009862 1.643349 1.797856 2.009663 1.709084 2.749887 1.969089 2.804245 2.885104 4.220340 1.828442 3.014488 2.162090 1.557004 1.841375 1.587043 1.803503 1.684100 2.033309 1.588555 1.580696 2.044915 1.293841 1.289886 1.464600 2.015773 1.817947 1.936804 1.394392 2.032596 1.448544 1.796284 2.416286 1.698303 2.748111 1.505628 2.334909 1.530508 2.117995 2.082846 2.138488 1.588173 2.964073 2.372466 1.820766 2.489145 2.966403 1.821697 2.404594 2.158197 2.265542 2.859070 3.212229 2.662428 2.901473 3.143935 3.158659 2.684329 2.856476 2.963752 2.827724 3.313612 3.042812 2.956963 2.925226 2.818235 3.325257 2.736059 2.896477 3.452908 2.968562 2.996530 3.216675 3.049412 3.070596 2.883270 3.435815 3.398330 3.043837 3.305015 3.571594 3.179993 3.058350 3.308346 3.802109 4.147830 6.293382 6.363889 6.477700 16.518043 16.515831 16.539467 16.554108 16.570861 16.520501 34.846840 34.900101 57.403941 57.408218 57.393919 57.399880 57.406950 57.396884 57.397858 57.383784 80.071826 80.068355 135.443081 135.437298 135.431677 561.903227 562.002399 1.629171408282D+03 PT588.600S 2017-04-27T00:21:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl F F F N N C C C C C C C C H H H 0.069134 0.012745 -0.112322 -0.134257 -0.133968 -0.407248 0.040396 0.376066 0.166811 0.041319 -0.374944 -0.349748 0.264296 -0.135029 -0.204628 0.337794 0.268370 0.275211 0.00000 -14.10521 -14.04482 -10.18344 -10.02547 -10.00308 -10.00177 -10.00015 -9.97917 -9.95832 -9.95212 -9.20739 -9.20389 -7.03337 -7.03011 -7.01934 -7.01892 -7.01596 -7.01501 -1.21156 -1.13869 -1.12907 -0.99150 -0.86358 -0.84745 -0.81273 -0.78149 -0.73881 -0.70782 -0.67326 -0.62062 -0.60446 -0.58737 -0.54767 -0.53911 -0.53859 -0.50800 -0.49380 -0.46276 -0.44624 -0.44031 -0.43122 -0.41019 -0.40843 -0.38722 -0.38482 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217.66942 217.76129 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72842 -100.72510 -24.32935 -24.32404 -24.32400 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3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74385 1.22400 0.97497 1.00960 1.09589 0.92209 1.80403 1.78084 1.80229 0.22681 0.22895 0.22761 0.94416 0.64538 0.91459 0.95036 0.53392 0.95836 0.74384 1.22401 0.97476 1.01011 1.09116 0.92969 1.78586 1.79896 1.80254 0.22852 0.22744 0.22778 0.70966 0.87693 0.91571 0.63424 0.87658 0.97462 1.13104 0.86119 1.03556 0.90675 1.34686 1.15248 1.40775 0.44053 0.33967 0.49111 1.13105 0.86123 1.03170 0.91452 1.38051 1.31876 1.20380 0.47542 0.45587 0.38465 1.13105 0.86123 1.03170 0.91454 1.38052 1.31845 1.20406 0.47548 0.45571 0.38486 1.15913 0.83110 0.82962 0.74055 0.97380 1.00144 1.14688 0.11131 0.18993 0.45002 1.15987 0.83016 0.89710 0.77985 0.91900 1.11125 0.86025 -0.04524 0.20308 0.27097 1.17433 0.81398 0.76327 0.28354 0.84849 0.91531 0.83239 -0.11109 -0.08659 0.20422 1.17427 0.81394 0.75851 0.36877 0.87693 0.88826 0.85338 -0.15928 0.03105 0.22047 1.17426 0.81423 0.77466 0.26997 0.88146 0.83061 0.88316 -0.11680 0.14712 0.21838 1.17427 0.81414 0.74233 0.54592 0.88193 0.94935 0.81741 0.02930 0.18769 0.23117 1.17445 0.81387 0.73746 0.77284 0.94886 0.77681 0.82190 0.03415 -0.04563 0.24482 1.17484 0.81376 0.80668 0.39066 0.89748 0.69777 0.69932 0.11396 0.07521 0.06813 1.17450 0.81398 0.75086 0.64719 0.79916 0.90599 0.82531 -0.06557 -0.03592 0.25233 1.17434 0.81406 0.74953 0.52782 0.93784 0.89320 0.79774 0.14288 -0.02370 0.21960 0.48252 0.17364 0.50783 0.21813 0.50563 0.21087 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl F F F N N C C C C C C C C H H H 0.012307 -0.032403 -0.112930 -0.157502 -0.157595 -0.433788 0.013712 0.362150 0.173697 0.122953 -0.373515 -0.279529 0.262191 -0.067842 -0.233292 0.343839 0.274046 0.283500 0.00000 -6.98877798e-01 1.51219279e+00 -5.12821774e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7764 3.8436 -0.0013 4.2342 -108.2436 -94.3294 -100.3376 5.0351 -0.0059 0.0019 -7.2734 6.6408 0.6326 5.0351 -0.0059 0.0019 117.0233 60.9443 0.0674 46.4234 -7.6048 -0.0038 49.1855 7.1104 0.0148 -0.0072 -4488.0378 -1363.3350 -174.0378 78.5388 -1.0961 35.2644 0.0036 -1.0583 -0.0049 -972.5187 -783.3441 -276.9136 0.0237 -0.3526 3.3682 0 -1634.8420862 4.679E-9 5.917E-4 -5.4076006,4.9372632,0.4703373,3.7434993,-0.0043744,0.0014438 C01 [X(C8H3Cl2F3N2)] -0.6988778 1.5121928 -0.0005128 @ 0.000246165 -0.000045143 0.000002742 0.000048168 0.000136946 -0.000000325 -0.000641336 0.002175450 -0.000042209 0.000117136 0.000058821 0.000214926 0.000014407 0.000057495 -0.000274433 -0.000575674 -0.001195151 0.000012868 -0.000478440 0.000982723 0.000016545 0.000755445 -0.000021409 -0.000010117 0.000410555 -0.000298910 -0.000008032 -0.000024442 0.000752911 0.000036518 -0.000366081 0.000063656 0.000006118 0.000109069 0.000575570 -0.000004354 0.000393260 -0.002729858 0.000051664 0.000277117 -0.000575852 -0.000002777 -0.000653327 0.000349617 -0.000000425 0.000007401 -0.000182230 -0.000000032 0.000091978 -0.000137859 0.000000245 0.000268598 0.000033222 0.000001075 252.0002095999999 AuxInfo=1/0/N:15,11,14,12,8,9,10,13,2,1,3,4,5,6,7/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,15.2/rA:18ClClFFFNN2C3C3C3C3C3CC3C3HHH/rB:;;;;;;s6;s7s8;s6s7;s8;s1s9;s3s4s5s10;s2s11;s12s14;s6;s11;s15;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000020211 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H3Cl2F3N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.0002095999999 0 1 AuxInfo=1/0/N:15,11,14,12,8,9,10,13,2,1,3,4,5,6,7/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,15.2/rA:18ClClFFFNN2C3C3C3C3C3CC3C3HHH/rB:;;;;;;s6;s7s8;s6s7;s8;s1s9;s3s4s5s10;s2s11;s12s14;s6;s11;s15;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23394.inp" -scrdir="/scratch/" chk=000020211-Freq.chk nprocshared=8 mem=31GB #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 000020211 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 19 19 19 14 14 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 1 1 1 2 2 0 0 0 0 0 0 0 0 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 (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| 0.002724 0.000592 0.006929 0.002495 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.941046e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1152.9896976799 172 396 172 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.0002095999999 AuxInfo=1/0/N:15,11,14,12,8,9,10,13,2,1,3,4,5,6,7/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,15.2/rA:18ClClFFFNN2C3C3C3C3C3CC3C3HHH/rB:;;;;;;s6;s7s8;s6s7;s8;s1s9;s3s4s5s10;s2s11;s12s14;s6;s11;s15;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.541837 0.000000 5.746495 8.647880 0.000000 6.687791 8.179352 2.279693 0.000000 6.689134 8.179595 2.279332 2.265622 0.000000 5.028741 5.335663 3.711276 2.990749 2.990827 0.000000 3.280020 6.005628 2.835442 3.502801 3.503898 2.293499 0.000000 4.129497 4.061596 4.644110 4.237104 4.237447 1.398080 2.344738 0.000000 2.798043 4.617215 4.196695 4.438274 4.439123 2.247047 1.406214 1.442312 0.000000 4.572601 6.292951 2.411288 2.410155 2.410774 1.401224 1.338990 2.247430 2.166682 0.000000 4.697037 2.777143 6.047104 5.452529 5.452708 2.565702 3.687460 1.410251 2.511864 3.640726 0.000000 1.800710 4.091431 5.389688 5.800662 5.801631 3.584236 2.564341 2.456920 1.415748 3.561944 2.896380 0.000000 5.779007 7.731450 1.392173 1.427240 1.427414 2.514289 2.524016 3.669957 3.630128 1.494260 5.015435 4.991755 0.000000 4.104641 1.817089 6.861222 6.556012 6.556421 3.740087 4.189067 2.374640 2.800865 4.544539 1.403763 2.440257 6.013580 0.000000 2.782081 2.776938 6.619781 6.733164 6.733909 4.164172 3.791823 2.797685 2.435894 4.548988 2.494600 1.403288 6.037381 1.422418 0.000000 6.037194 5.701027 4.153655 2.957537 2.956939 1.020042 3.264339 2.170305 3.244267 2.166416 2.964545 4.534949 2.801286 4.302012 4.958540 0.000000 5.789139 2.919679 6.635688 5.733849 5.733730 2.950643 4.553136 2.209019 3.514492 4.241770 1.092425 3.988591 5.462913 2.182883 3.481717 2.975183 0.000000 2.924511 2.886644 7.552220 7.773448 7.774275 5.255702 4.718271 3.890045 3.431867 5.583549 3.469260 2.172453 7.060392 2.185172 1.092783 6.047924 4.363637 0.000000 C8H3Cl2F3N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.0002095999999 AuxInfo=1/0/N:15,11,14,12,8,9,10,13,2,1,3,4,5,6,7/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,15.2/rA:18ClClFFFNN2C3C3C3C3C3CC3C3HHH/rB:;;;;;;s6;s7s8;s6s7;s8;s1s9;s3s4s5s10;s2s11;s12s14;s6;s11;s15;/rC:;;;;;;;;;;;;;;;;;; 0.7657627 0.2468189 0.1936304 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= 5460 NPrTT= 27817 LenC2= 4670 LenP2D= 15564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.60D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 163 163 163 163 163 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1634.60285846262 -1634.56623675017 0.036621712446 -1634.80784146205 -0.241604711873 -1634.79303669162 0.014804770427 -1634.83645851456 -0.043421822938 -1634.84178429332 -0.005325778765 -1634.84196140765 -0.000177114333 -1634.84201379303 -0.000052385371 -1634.84201532124 -0.000001528218 -1634.84209082778 -0.000075506539 -1634.84209097242 -0.000000144634 -1634.84209083406 0.000000138355 -1634.84209108190 -0.000000247834 -1634.84209108715 -0.000000005252 -1634.84209108904 -0.000000001892 -1634.84209108904 0.000000000000 -1634.84209108907 -0.000000000032 -1634.84209109 17 1.629171394488e+03 -6.171626630778e+03 1.754623447521e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383675. IVT= 110022 IEndB= 110022 NGot= 4160749568 MDV= 4049954666 LenX= 4049954666 LenY= 4049924641 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= 14878 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 4160749212 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113279398. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.20D-14 1.75D-09 XBig12= 4.31D+02 1.29D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.20D-14 1.75D-09 XBig12= 9.74D+01 1.78D+00. 54 vectors produced by pass 2 Test12= 1.20D-14 1.75D-09 XBig12= 9.85D-01 1.97D-01. 54 vectors produced by pass 3 Test12= 1.20D-14 1.75D-09 XBig12= 2.64D-03 7.03D-03. 53 vectors produced by pass 4 Test12= 1.20D-14 1.75D-09 XBig12= 1.02D-06 1.26D-04. 19 vectors produced by pass 5 Test12= 1.20D-14 1.75D-09 XBig12= 1.38D-10 1.46D-06. 3 vectors produced by pass 6 Test12= 1.20D-14 1.75D-09 XBig12= 2.96D-14 2.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 291 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.616 5.175 136.798 0.001 -0.002 51.676 342.559 6.181 295.392 0.008 -0.008 81.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT550.100S 2017-04-27T00:23:06.000+02:00 -100.72842 -100.72510 -24.32935 -24.32404 -24.32400 -14.10521 -14.04482 -10.18344 -10.02547 -10.00308 -10.00177 -10.00015 -9.97917 -9.95832 -9.95212 -9.20740 -9.20389 -7.03337 -7.03011 -7.01934 -7.01892 -7.01596 -7.01501 -1.21155 -1.13869 -1.12907 -0.99150 -0.86358 -0.84745 -0.81273 -0.78149 -0.73881 -0.70782 -0.67326 -0.62062 -0.60446 -0.58737 -0.54767 -0.53911 -0.53859 -0.50800 -0.49380 -0.46276 -0.44624 -0.44031 -0.43122 -0.41018 -0.40843 -0.38722 -0.38482 -0.37920 -0.37774 -0.37151 -0.36985 -0.36457 -0.34317 -0.30740 -0.29495 -0.29017 -0.28518 -0.26751 -0.25070 -0.23655 -0.10958 -0.06554 -0.05359 -0.04991 -0.01698 -0.00269 0.02537 0.02951 0.06184 0.06987 0.08593 0.10474 0.12698 0.14305 0.14751 0.16298 0.18242 0.20594 0.21225 0.23037 0.24596 0.26344 0.27259 0.28921 0.29730 0.29944 0.30716 0.30995 0.32223 0.34057 0.34927 0.36002 0.36032 0.36855 0.37198 0.37601 0.39673 0.40614 0.43324 0.44095 0.47102 0.47578 0.48423 0.51040 0.52955 0.53649 0.57654 0.59021 0.59906 0.60848 0.62744 0.66182 0.66674 0.69004 0.69037 0.71981 0.73140 0.74386 0.75253 0.78650 0.79161 0.82766 0.84603 0.87380 0.87500 0.90749 0.93106 0.93200 0.94975 0.97784 0.99303 1.02276 1.04183 1.07170 1.08685 1.11085 1.12398 1.16380 1.22702 1.23447 1.33729 1.40692 1.46664 1.74883 1.84866 2.18062 5.84802 5.86030 5.87924 5.88496 5.89328 5.89820 8.77181 8.84885 22.20439 22.34937 22.45897 22.49232 22.52834 22.61080 22.64042 22.73545 31.43752 31.51354 52.87510 52.91320 53.04198 217.66942 217.76129 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl F F F N N C C C C C C C C H H H 0.012286 -0.032401 -0.112930 -0.157504 -0.157596 -0.433817 0.013701 0.362169 0.173739 0.122965 -0.373526 -0.279524 0.262201 -0.067849 -0.233310 0.343845 0.274046 0.283506 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl F F F N N C C C C C C C C 0.012286 -0.032401 -0.112930 -0.157504 -0.157596 -0.089972 0.013701 0.362169 0.173739 0.122965 -0.099481 -0.279524 0.262201 -0.067849 0.050196 0.00000 -7.21671826e-01 -1.50145047e+00 1.87805249e-04 1.82615929e+02 5.17538890e+00 1.36797630e+02 1.08219221e-03 -1.64366844e-03 5.16757417e+01 -17.0971 -0.0016 0.0007 0.0016 4.2540 4.3841 12.5001 61.1310 99.7029 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 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 -16.3801 61.1151 99.6996 135.8883 150.1168 159.8918 217.5508 236.0217 267.7146 294.1786 352.4282 380.9765 384.0829 405.4465 470.7202 489.6686 539.7323 558.5687 582.4592 616.1502 625.9618 660.6687 702.8130 735.7938 772.4988 845.0000 850.6552 857.8058 914.3407 957.6339 964.9499 1035.5648 1073.9620 1097.5327 1179.6111 1228.4795 1237.8299 1291.5795 1349.8110 1381.1776 1418.1839 1464.7367 1522.4149 1572.4620 1625.8943 3179.3090 3182.8074 3584.2858 16.7219 12.7839 18.1933 9.6374 8.4615 25.0396 14.5270 5.9477 17.7728 6.0501 12.5622 14.2960 12.1971 11.7041 9.2159 13.4694 4.9559 7.5686 2.9043 8.6118 1.3334 10.7359 10.7094 9.9950 5.2220 7.1764 1.5806 1.3957 11.5506 7.2539 12.1159 8.0997 2.0433 5.4285 2.4772 2.0387 2.5615 3.4835 4.3003 3.9222 7.7336 4.2386 5.5819 9.1682 8.5145 1.0942 1.0933 1.0821 0.0026 0.0281 0.1065 0.1049 0.1123 0.3772 0.4051 0.1952 0.7505 0.3085 0.9193 1.2225 1.0601 1.1336 1.2031 1.9028 0.8506 1.3913 0.5805 1.9263 0.3078 2.7609 3.1167 3.1882 1.8361 3.0191 0.6739 0.6051 5.6894 3.9194 6.6469 5.1177 1.3885 3.8527 2.0309 1.8128 2.3124 3.4238 4.6163 4.4084 9.1643 5.3578 7.6225 13.3565 13.2615 6.5163 6.5255 8.1909 0.7780 1.4435 0.7946 2.9369 3.2947 0.7214 3.4880 6.9517 1.1288 0.7157 0.8838 11.4397 0.6847 10.1404 10.2868 0.7237 4.4019 5.4372 0.0249 5.1256 85.4610 2.2311 1.1685 46.2328 7.0464 32.4348 48.3892 8.8963 27.9594 97.4746 278.2368 184.3120 36.3550 152.9677 25.7451 201.4401 32.5957 151.5923 30.6374 27.6313 21.9754 42.2859 92.2683 94.4488 62.5007 0.3262 1.2853 93.8296 17 17 9 9 9 7 7 6 6 6 6 6 6 6 6 1 1 1 0.00 0.00 0.20 0.00 0.00 -0.08 0.00 0.00 -0.48 0.02 0.44 0.25 -0.02 -0.44 0.25 0.00 0.00 -0.15 0.00 0.00 0.04 0.00 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.14 0.00 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 -0.29 0.00 0.00 -0.22 0.00 0.00 0.10 0.00 0.00 0.04 0.00 0.00 0.28 0.00 0.00 0.22 -0.26 -0.02 0.14 0.26 0.02 0.14 0.00 0.00 -0.36 0.00 0.00 -0.17 0.00 0.00 -0.32 0.00 0.00 -0.22 0.00 0.00 -0.24 0.00 0.00 -0.24 0.00 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