Gaussian 09 GINC-KIMIK2072 CBGUSER 000178204 EM64L-G09RevD.01 14-Sep-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 201.1485095999999 0 1 AuxInfo=1/0/N:13,12,9,10,7,8,11,2,3,4,5,6,1/E:(8,9,10)/CRV:1.3,2.3,4.3,5.3,6.3,12.2/rA:20SFFFNN2C3C3CC3CC3C3HHHHHHH/rB:;;;;;s6;s1s5s6;s5;s1s7;s2s3s4s7;s9;s12;s5;s9;s9;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26849.inp" -scrdir="/scratch/" chk=000178204.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 000178204 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 19 19 19 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 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 0 1 1 1 2 2 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 4 5 5 5 6 6 7 7 9 9 9 10 12 12 13 13 8 10 11 11 11 8 9 14 7 8 10 11 12 15 16 17 13 18 19 20 1.7028 1.715 1.3721 1.3721 1.3707 1.3869 1.4416 1.0172 1.3811 1.2992 1.3791 1.4764 1.4949 1.096 1.0964 1.0809 1.3379 1.0873 1.0845 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 7 6 6 10 1 1 5 5 5 5 12 12 15 1 1 7 2 2 2 3 3 4 9 9 13 12 12 19 1 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 10 9 14 14 8 10 11 11 5 6 6 12 15 16 15 16 16 7 17 17 3 4 7 4 7 7 13 18 18 19 20 20 88.3746 123.7877 118.2854 117.9267 107.8627 115.9119 118.3562 125.7318 118.4464 118.2541 123.2995 108.8467 110.1183 110.0684 108.8211 111.1724 107.7993 109.5966 121.4873 128.916 104.4447 104.8977 114.2022 104.9016 114.1685 113.21 123.9263 117.6075 118.4568 120.4097 121.5801 118.0102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 9 9 14 14 8 8 8 14 14 14 8 8 7 7 6 6 11 11 6 6 6 10 10 10 5 5 15 15 16 16 9 9 18 18 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 8 8 10 10 8 8 8 8 9 9 9 9 9 9 7 7 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 5 6 7 17 1 6 1 6 12 15 16 12 15 16 10 11 1 5 1 17 1 17 2 3 4 2 3 4 13 18 13 18 13 18 19 20 19 20 -179.9951 -0.0584 0.0668 -179.9707 179.9443 0.011 -0.2307 179.8361 -179.8107 -60.5964 58.1159 0.3636 119.5779 -121.7097 0.0276 179.9548 0.0291 179.9624 -0.0691 179.9721 -179.9901 0.051 -179.9163 -59.8198 60.1218 0.003 120.0995 -119.9589 -120.1925 60.9437 119.7865 -59.0773 1.2092 -177.6546 -179.4386 0.6112 -0.5837 179.466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23729 LenC2= 4115 LenP2D= 13790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.74D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00416 0.00702 0.01081 0.01693 0.01725 0.01804 0.02061 0.02180 0.02432 0.02907 0.03086 0.03557 0.05535 0.06680 0.09584 0.10665 0.10899 0.11437 0.12881 0.14293 0.15985 0.16003 0.16041 0.16162 0.21567 0.22296 0.22689 0.23561 0.24885 0.24962 0.25036 0.25185 0.26350 0.28205 0.30655 0.33342 0.34154 0.34468 0.35151 0.35461 0.35489 0.35896 0.36540 0.39277 0.44812 0.47218 0.48114 0.49680 0.50514 0.50737 0.52815 0.58695 0.61861 RFO step: Lambda=-1.71891373D-07. 1 2 3 0.00183529 0.00000218 0.00000000 0.00001514 0.00001507 0.00001507 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 3.53302 3.40087 2.67955 2.67650 2.67750 2.58501 2.80165 1.92690 2.64219 2.50621 2.60901 2.82563 2.86319 2.08684 2.09248 2.05290 2.56286 2.07750 2.06975 2.07419 1.51454 2.13724 2.08707 2.05870 1.94095 2.05530 2.06610 2.16179 2.10065 1.98818 2.19435 1.94130 1.85436 1.91811 1.93881 1.92676 1.88235 1.92580 2.10593 2.25146 1.86051 1.85962 1.94581 1.84841 1.97101 1.97032 2.16478 2.01822 2.10013 2.12246 2.12246 2.03817 -3.14105 -0.00009 0.00009 -3.14148 3.14104 0.00016 0.01950 -3.12138 -2.20137 -0.08932 1.94271 0.92048 3.03253 -1.21863 0.00001 -3.13914 0.00006 3.14098 -0.00008 3.14148 3.13893 -0.00269 -3.13361 -1.03935 1.05694 0.01057 2.10484 -2.08206 -2.12664 1.02573 2.09480 -1.03602 0.00746 -3.12335 -3.11666 0.00924 0.01367 3.13957 -0.00005 -0.00012 0.00003 0.00007 0.00007 0.00002 -0.00003 0.00000 0.00006 0.00009 0.00003 -0.00002 0.00002 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00002 -0.00002 -0.00001 0.00003 0.00006 -0.00009 -0.00002 -0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00071 -0.00006 0.00002 0.00005 0.00016 -0.00028 0.00005 0.00015 -0.00008 0.00010 0.00002 0.00012 -0.00002 0.00010 0.00003 0.00006 0.00001 0.00002 0.00001 0.00008 0.00019 -0.00025 -0.00017 0.00004 -0.00022 0.00003 0.00020 -0.00008 -0.00009 0.00016 -0.00007 -0.00020 0.00048 0.00015 -0.00024 -0.00011 0.00020 0.00043 -0.00062 0.00001 0.00003 0.00001 -0.00007 0.00001 0.00000 -0.00005 -0.00002 0.00007 -0.00001 -0.00003 0.00004 0.00029 0.00012 0.00003 0.00001 0.00049 0.00067 -0.00070 -0.00052 -0.00027 -0.00025 -0.00025 0.00090 0.00092 0.00092 0.00028 0.00017 -0.00024 -0.00041 -0.00018 -0.00016 -0.00007 -0.00004 0.00009 0.00012 0.00004 -0.00002 0.00001 -0.00007 0.00075 0.00057 0.00096 0.00078 0.00115 0.00097 -0.00011 -0.00010 0.00008 0.00009 -0.00017 -0.00018 0.00008 0.00014 0.00013 -0.00006 0.00002 -0.00002 0.00005 0.00016 0.00003 -0.00011 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00016 0.00006 0.00009 -0.00013 -0.00001 0.00000 0.00001 0.00010 0.00007 -0.00017 0.00013 0.00011 -0.00015 -0.00005 -0.00006 0.00002 0.00005 0.00028 -0.00033 -0.00002 -0.00008 0.00004 -0.00005 0.00006 0.00003 -0.00014 0.00009 0.00005 0.00007 -0.00004 -0.00002 -0.00004 0.00012 -0.00048 -0.00023 -0.00006 -0.00024 0.00098 0.00079 0.00241 0.00249 0.00250 0.00139 0.00147 0.00148 -0.00069 -0.00033 0.00027 0.00044 0.00078 0.00050 0.00039 0.00012 -0.00041 -0.00036 -0.00036 -0.00002 0.00003 0.00003 0.00098 0.00061 0.00079 0.00042 0.00084 0.00047 -0.00058 -0.00015 -0.00019 0.00024 -0.00016 -0.00089 0.00002 0.00016 0.00018 0.00010 -0.00026 0.00003 0.00021 0.00008 0.00012 -0.00009 0.00015 -0.00002 0.00010 0.00003 0.00006 -0.00001 0.00002 0.00004 0.00010 0.00011 -0.00011 0.00000 -0.00010 -0.00023 0.00003 0.00020 0.00002 -0.00002 -0.00001 0.00006 -0.00010 0.00034 0.00011 -0.00030 -0.00009 0.00025 0.00070 -0.00095 -0.00001 -0.00005 0.00005 -0.00012 0.00007 0.00003 -0.00019 0.00007 0.00012 0.00006 -0.00007 0.00002 0.00024 0.00024 -0.00044 -0.00021 0.00043 0.00043 0.00027 0.00028 0.00214 0.00224 0.00225 0.00229 0.00239 0.00240 -0.00041 -0.00016 0.00003 0.00003 0.00060 0.00035 0.00033 0.00007 -0.00032 -0.00024 -0.00032 -0.00004 0.00004 -0.00004 0.00173 0.00118 0.00175 0.00120 0.00199 0.00144 -0.00069 -0.00025 -0.00012 0.00032 3.53286 3.39998 2.67957 2.67666 2.67768 2.58511 2.80138 1.92693 2.64239 2.50629 2.60913 2.82554 2.86334 2.08682 2.09258 2.05292 2.56293 2.07749 2.06977 2.07423 1.51463 2.13735 2.08697 2.05870 1.94086 2.05507 2.06612 2.16199 2.10067 1.98817 2.19435 1.94135 1.85427 1.91844 1.93892 1.92646 1.88226 1.92605 2.10663 2.25051 1.86050 1.85957 1.94586 1.84829 1.97108 1.97035 2.16459 2.01829 2.10025 2.12252 2.12238 2.03819 -3.14080 0.00015 -0.00035 3.14149 3.14147 0.00059 0.01977 -3.12110 -2.19923 -0.08709 1.94495 0.92277 3.03492 -1.21623 -0.00040 -3.13930 0.00009 3.14101 0.00052 -3.14136 3.13925 -0.00262 -3.13393 -1.03959 1.05662 0.01053 2.10487 -2.08210 -2.12491 1.02691 2.09654 -1.03482 0.00946 -3.12190 -3.11735 0.00899 0.01355 3.13990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000028 0.006649 0.001836 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.028167e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 4 5 5 5 6 6 7 7 9 9 9 10 12 12 13 13 8 10 11 11 11 8 9 14 7 8 10 11 12 15 16 17 13 18 19 20 1.8696 1.7997 1.418 1.4163 1.4169 1.3679 1.4826 1.0197 1.3982 1.3262 1.3806 1.4953 1.5151 1.1043 1.1073 1.0863 1.3562 1.0994 1.0953 1.0976 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 7 6 6 10 1 1 5 5 5 5 12 12 15 1 1 7 2 2 2 3 3 4 9 9 13 12 12 19 1 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 10 9 14 14 8 10 11 11 5 6 6 12 15 16 15 16 16 7 17 17 3 4 7 4 7 7 13 18 18 19 20 20 86.7765 122.4551 119.5804 117.9549 111.2085 117.7601 118.3785 123.8612 120.3582 113.9146 125.7272 111.228 106.2473 109.8994 111.0858 110.3952 107.8507 110.3404 120.6607 128.9989 106.5992 106.5484 111.4867 105.9061 112.9308 112.891 124.0329 115.6354 120.3288 121.6079 121.6078 116.7786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 8 8 9 9 14 14 8 8 8 14 14 14 8 8 7 7 6 6 11 11 6 6 6 10 10 10 5 5 15 15 16 16 9 9 18 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 8 8 10 10 8 8 8 8 9 9 9 9 9 9 7 7 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 5 6 7 17 1 6 1 6 12 15 16 12 15 16 10 11 1 5 1 17 1 17 2 3 4 2 3 4 13 18 13 18 13 18 19 20 19 -179.9688 -0.0051 0.0051 180.0066 179.9684 0.0093 1.1172 -178.8419 -126.1292 -5.1179 111.3089 52.7398 173.7511 -69.8221 0.0007 -179.8597 0.0036 179.9649 -0.0047 -180.0063 179.8474 -0.1542 -179.5429 -59.5506 60.558 0.6059 120.5982 -119.2932 -121.8477 58.77 120.0229 -59.3593 0.4277 -178.9545 -178.5715 0.5296 0.7833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 201.1485095999999 AuxInfo=1/0/N:13,12,9,10,7,8,11,2,3,4,5,6,1/E:(8,9,10)/CRV:1.3,2.3,4.3,5.3,6.3,12.2/rA:20SFFFNN2C3C3CC3CC3C3HHHHHHH/rB:;;;;;s6;s1s5s6;s5;s1s7;s2s3s4s7;s9;s12;s5;s9;s9;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.532817 0.000000 4.791282 2.168953 0.000000 4.773472 2.174488 2.174558 0.000000 2.659528 5.896485 5.226230 5.208684 0.000000 2.584958 3.653456 2.961910 2.946425 2.364349 0.000000 2.535710 2.392346 2.391907 2.377764 3.505890 1.381114 0.000000 1.702804 4.555608 4.130958 4.113593 1.386948 1.299208 2.167073 0.000000 4.032827 6.548857 5.489991 5.474412 1.441646 2.904129 4.260360 2.495169 0.000000 1.715045 2.847348 3.508806 3.494634 3.737086 2.339661 1.379090 2.382279 4.845297 0.000000 3.981531 1.372062 1.372080 1.370700 4.797346 2.454437 1.476424 3.547561 5.287573 2.541628 0.000000 5.008596 8.008316 6.962450 6.944899 2.388586 4.354866 5.678365 3.722807 1.494877 6.103198 6.769390 0.000000 6.014969 8.912636 7.645288 7.896640 3.456418 5.301264 6.629398 4.744330 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74102 1.22739 0.97698 1.00750 1.09685 0.78647 1.79311 1.79902 1.80702 0.21055 0.20935 0.20877 0.64651 0.72584 0.81969 0.28950 0.43309 0.82226 1.13098 0.86127 1.02936 0.89828 1.15542 1.36817 1.41049 0.33264 0.46554 0.49860 1.13099 0.86126 1.02969 0.90484 1.41744 1.26891 1.24371 0.49636 0.40123 0.38789 1.13099 0.86126 1.02971 0.90451 1.41419 1.31335 1.20307 0.49538 0.42847 0.36052 1.15905 0.83127 0.81713 0.69088 0.94501 0.97159 1.21995 0.10485 0.10826 0.47965 1.15964 0.83038 0.88048 0.73179 0.92124 1.11413 0.93588 -0.08175 0.20664 0.28478 1.17424 0.81421 0.76972 0.25792 0.86118 0.90142 0.87694 -0.12050 -0.01249 0.23234 1.17428 0.81412 0.78005 0.40650 0.89315 0.88801 0.85425 0.00088 0.21711 0.23590 1.17423 0.81426 0.73853 0.64245 0.88021 0.82089 0.97902 0.06094 0.06407 0.21924 1.17426 0.81415 0.74939 0.67492 0.89713 0.91561 0.85731 0.18101 0.11968 0.29637 1.17472 0.81378 0.82437 0.26613 0.83175 0.79740 0.71863 0.09155 0.11091 0.07168 1.17443 0.81412 0.75963 0.44466 0.90050 0.81532 0.88480 -0.01789 0.22985 0.12650 1.17446 0.81425 0.76152 0.56207 0.94595 0.79915 0.87373 0.19381 0.22780 0.19334 0.49622 0.18065 0.51408 0.24154 0.51509 0.24267 0.50464 0.18944 0.52008 0.23884 0.51736 0.25601 0.51704 0.24818 4.8648 -3.3776 -0.0284 5.9225 -75.7407 -79.9301 -83.1590 4.6861 -0.8557 1.2855 3.8692 -0.3201 -3.5490 4.6861 -0.8557 1.2855 47.1616 40.1930 -2.7805 -12.6829 -2.9405 -0.9947 -6.2186 19.6743 1.8441 8.5068 -3238.3399 -867.2665 -189.2973 -13.3221 1.4089 -21.6865 1.0322 -6.3247 4.0302 -707.0112 -607.4874 -183.3072 35.0652 5.1407 -0.4959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.1485095999999 AuxInfo=1/0/N:13,12,9,10,7,8,11,2,3,4,5,6,1/E:(8,9,10)/CRV:1.3,2.3,4.3,5.3,6.3,12.2/rA:20SFFFNN2C3C3CC3CC3C3HHHHHHH/rB:;;;;;s6;s1s5s6;s5;s1s7;s2s3s4s7;s9;s12;s5;s9;s9;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.572416 0.000000 4.904237 2.272460 0.000000 4.897996 2.272136 2.261309 0.000000 2.819879 5.977720 5.276240 5.281464 0.000000 2.695279 3.698415 2.990221 2.997957 2.397669 0.000000 2.621495 2.408239 2.427365 2.427244 3.570498 1.398185 0.000000 1.869594 4.652313 4.201782 4.204679 1.367927 1.326230 2.248434 0.000000 4.226851 6.629584 5.508826 5.519686 1.482567 2.943121 4.323466 2.499177 0.000000 1.799661 2.789298 3.531312 3.522848 3.861858 2.378923 1.380628 2.521064 4.972280 0.000000 4.079374 1.417958 1.416341 1.416874 4.867368 2.485574 1.495261 3.635067 5.339852 2.538196 0.000000 5.142995 7.712213 6.746972 6.364404 2.473929 4.101394 5.436957 3.591103 1.515137 6.022005 6.431844 0.000000 6.297419 9.020456 7.928807 7.657062 3.565634 5.373952 6.733223 4.812011 2.536731 7.296146 7.719548 1.356209 0.000000 2.908470 6.705082 6.172763 6.168953 1.019674 3.294596 4.312199 2.070765 2.157562 4.323872 5.701290 2.749824 3.611085 0.000000 4.395060 5.955547 4.676670 4.645198 2.081739 2.430740 3.815167 2.529298 1.104310 4.727772 4.592118 2.172337 3.258891 2.997429 0.000000 4.795307 7.215873 5.873778 6.246903 2.131111 3.604565 4.951477 3.164856 1.107294 5.584623 5.929191 2.165890 2.661454 2.590763 1.787531 0.000000 2.532371 2.611285 3.949772 3.936897 4.912946 3.421508 2.230247 3.591945 6.056787 1.086347 2.924533 7.084544 8.360842 5.297812 5.803005 6.654257 0.000000 5.090313 7.513979 6.798588 6.052500 2.803664 4.113144 5.332010 3.669093 2.223859 5.883740 6.289398 1.099367 2.133935 3.088216 2.589579 3.124918 6.900603 0.000000 7.081437 9.823847 8.824734 8.353956 4.466258 6.243139 7.569893 5.679683 3.536508 8.106307 8.536879 2.143812 1.095267 4.428094 4.180007 3.754340 9.151321 2.485465 0.000000 6.662722 9.418862 8.151719 8.169156 3.880598 5.740512 7.120221 5.170447 2.797918 7.689811 8.103776 2.145787 1.097612 3.890186 3.563760 2.460081 8.762106 3.119540 1.867520 0.000000 1.1245539 0.3423070 0.2813535 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= 146 147 147 147 147 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23729 LenC2= 4102 LenP2D= 13707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.04D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 147 147 147 147 147 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1076.88172755422 -1076.87351799014 0.008209564078 -1077.08726893381 -0.213750943665 -1077.05944980440 0.027819129407 -1077.13598627397 -0.076536469566 -1077.13865417572 -0.002667901758 -1077.13883750990 -0.000183334176 -1077.13892209723 -0.000084587333 -1077.13892898875 -0.000006891519 -1077.13888362709 0.000045361660 -1077.13888338534 0.000000241750 -1077.13888377303 -0.000000387689 -1077.13888383022 -0.000000057185 -1077.13888383792 -0.000000007708 -1077.13888383811 -0.000000000187 -1077.13888383814 -0.000000000025 -1077.13888383813 0.000000000006 -1077.13888384 17 1.074252256808e+03 -4.338034913932e+03 1.289369137242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.91397062e+00 -1.32885140e+00 -1.11647232e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 9 9 9 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.007089227 -0.073271088 0.004557538 -0.030172568 -0.028667901 0.003036156 0.009803897 0.023049932 0.032206003 0.004872600 0.019143362 -0.036698117 -0.017336393 -0.020546289 0.000348212 -0.016479318 0.029184692 -0.001011260 -0.009925338 -0.004013114 0.002029685 0.078697126 0.031425877 -0.007017717 0.002885974 0.008590519 -0.001225757 -0.040775155 0.009432658 0.001480182 0.005052955 -0.005391023 0.000261876 -0.001270249 -0.000458327 -0.003600664 0.008981535 0.002860670 0.006329474 0.001658294 -0.001481360 0.001392834 -0.005848883 0.005392881 -0.005951761 -0.001184111 0.005332192 0.003851330 -0.003433523 -0.000482420 0.000259885 0.000388640 -0.005295340 -0.008009510 0.008102183 0.000595547 0.001050387 -0.001106892 0.004598532 0.006711222 0.078697126 0.019236984 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1077.16469030136 -1077.16470228931 -0.000011987949 -1077.16470142022 0.000000869090 -1077.16470245300 -0.000001032779 -1077.16470248346 -0.000000030468 -1077.16470248866 -0.000000005197 -1077.16470248883 -0.000000000169 -1077.16470248886 -0.000000000027 -1077.16470248888 -0.000000000026 -1077.16470249 9 1.073113024783e+03 -4.298970622840e+03 1.270663944733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.141234 -24.302790 -24.295688 -24.295597 -14.056393 -14.018902 -10.152780 -10.021414 -9.974242 -9.956994 -9.955616 -9.927692 -9.916084 -7.742400 -5.764467 -5.760230 -5.753256 -1.183077 -1.108515 -1.102718 -0.929754 -0.871470 -0.754311 -0.741720 -0.717723 -0.652868 -0.619830 -0.585032 -0.548771 -0.529473 -0.514450 -0.510375 -0.494484 -0.475667 -0.460247 -0.421749 -0.419231 -0.393836 -0.391222 -0.382806 -0.382420 -0.373559 -0.356848 -0.354308 -0.351466 -0.337077 -0.335901 -0.333704 -0.296001 -0.268208 -0.259908 -0.246646 -0.202593 -0.072661 -0.051877 -0.046687 -0.018645 0.012118 0.039907 0.050650 0.058102 0.095035 0.098804 0.099984 0.109119 0.114780 0.134522 0.150295 0.153566 0.197588 0.199360 0.205466 0.221776 0.237546 0.249520 0.263011 0.270302 0.272469 0.284831 0.293101 0.299569 0.321596 0.328414 0.338852 0.347134 0.355221 0.370023 0.378890 0.389535 0.405788 0.410632 0.427834 0.440736 0.461053 0.494559 0.511083 0.514876 0.542332 0.563251 0.581195 0.595611 0.615190 0.623900 0.658250 0.727655 0.742439 0.764369 0.773943 0.785708 0.810163 0.830633 0.848592 0.885802 0.894313 0.902096 0.934139 0.955020 0.966596 0.976117 1.028783 1.058349 1.069591 1.092766 1.135847 1.141841 1.151055 1.156674 1.221223 1.272203 1.310671 1.394033 1.456713 1.778693 1.854420 2.187403 5.066610 5.089807 5.174834 7.373960 22.235834 22.375544 22.424076 22.461842 22.568515 22.627984 22.662600 31.460761 31.521467 52.905387 52.930012 53.063343 191.626037 121.096022 37.166817 37.166902 37.166989 22.046205 22.045792 15.965554 15.956297 15.954511 15.958097 15.954462 15.957016 15.957006 18.392516 17.454685 17.459817 17.471568 3.295156 3.871732 3.879873 1.866856 1.902688 2.146933 1.690661 1.931276 1.779149 2.408855 1.696806 2.068117 1.447868 2.337171 2.710874 1.781209 1.665358 1.626174 1.237644 1.137559 1.679605 1.553027 2.911086 2.948106 2.376900 2.305578 2.934114 2.599653 3.509276 2.397186 1.589753 1.439104 1.809691 1.435684 1.666395 1.749143 1.890063 1.679865 1.874789 2.182199 2.606951 3.109436 4.014642 1.677048 1.655942 2.601223 1.119228 1.181422 1.309880 1.432713 1.418518 1.508235 2.377048 1.417875 0.824163 1.279992 1.450550 1.370070 1.420413 1.833647 1.473985 1.650209 1.499476 1.724388 1.830420 1.839273 1.974661 1.754305 1.599100 1.702381 2.045387 1.827936 2.505694 2.015736 1.951776 1.779406 3.341506 2.309871 2.438049 2.680779 2.862622 2.628233 2.111989 2.487664 2.724808 2.292776 2.255062 2.679768 2.585263 2.692584 3.320202 3.115920 3.006810 2.723538 2.828910 3.047097 3.112113 2.953414 3.011536 3.424861 3.162220 2.995950 2.808379 2.942104 2.849271 3.414377 3.285072 2.748347 3.210650 2.655835 2.673938 2.893418 2.971560 3.722463 3.976961 6.304430 6.329581 6.477799 13.837692 13.890456 13.871188 29.761195 57.403490 57.397325 57.398612 57.389313 57.396245 57.397906 57.393767 80.072681 80.069918 135.442971 135.438586 135.432339 495.226550 1.073113024783D+03 PT1382.800S 2017-09-14T03:15:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S F F F N N C C C C C C C H H H H H H H 0.399066 -0.150758 -0.142327 -0.141448 -0.327645 0.016778 0.245014 -0.264234 -0.393858 -0.679827 0.299062 -0.131929 -0.546065 0.323128 0.244383 0.242247 0.305919 0.241076 0.226635 0.234780 0.00000 -14.01890 -10.15278 -10.02141 -9.97424 -9.95699 -9.95562 -9.92769 -9.91608 -7.74240 -5.76447 -5.76023 -5.75326 -1.18308 -1.10852 -1.10272 -0.92975 -0.87147 -0.75431 -0.74172 -0.71772 -0.65287 -0.61983 -0.58503 -0.54877 -0.52947 -0.51445 -0.51038 -0.49448 -0.47567 -0.46025 -0.42175 -0.41923 -0.39384 -0.39122 -0.38281 -0.38242 -0.37356 -0.35685 -0.35431 -0.35147 -0.33708 -0.33590 -0.33370 -0.29600 -0.26821 -0.25991 -0.24665 -0.20259 -0.07266 -0.05188 -0.04669 -0.01865 0.01212 0.03991 0.05065 0.05810 0.09503 0.09880 0.09998 0.10912 0.11478 0.13452 0.15030 0.15357 0.19759 0.19936 0.20547 0.22178 0.23755 0.24952 0.26301 0.27030 0.27247 0.28483 0.29310 0.29957 0.32160 0.32841 0.33885 0.34713 0.35522 0.37002 0.37889 0.38954 0.40579 0.41063 0.42783 0.44074 0.46105 0.49456 0.51108 0.51488 0.54233 0.56325 0.58119 0.59561 0.61519 0.62390 0.65825 0.72765 0.74244 0.76437 0.77394 0.78571 0.81016 0.83063 0.84859 0.88580 0.89431 0.90210 0.93414 0.95502 0.96660 0.97612 1.02878 1.05835 1.06959 1.09277 1.13585 1.14184 1.15106 1.15667 1.22122 1.27220 1.31067 1.39403 1.45671 1.77869 1.85442 2.18740 5.06661 5.08981 5.17483 7.37396 22.23583 22.37554 22.42408 22.46184 22.56852 22.62798 22.66260 31.46076 31.52147 52.90539 52.93001 53.06334 191.62604 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.14123 -24.30279 -24.29569 -24.29560 -14.05639 -14.01890 -10.15278 -10.02141 -9.97424 -9.95699 -9.95562 -9.92769 -9.91608 -7.74240 -5.76447 -5.76023 -5.75326 -1.18308 -1.10852 -1.10272 -0.92975 -0.87147 -0.75431 -0.74172 -0.71772 -0.65287 -0.61983 -0.58503 -0.54877 -0.52947 -0.51445 -0.51038 -0.49448 -0.47567 -0.46025 -0.42175 -0.41923 -0.39384 -0.39122 -0.38281 -0.38242 -0.37356 -0.35685 -0.35431 -0.35147 -0.33708 -0.33590 -0.33370 -0.29600 -0.26821 -0.25991 -0.24665 -0.20259 -0.07266 -0.05188 -0.04669 -0.01865 0.01212 0.03991 0.05065 0.05810 0.09503 0.09880 0.09998 0.10912 0.11478 0.13452 0.15030 0.15357 0.19759 0.19936 0.20547 0.22178 0.23755 0.24952 0.26301 0.27030 0.27247 0.28483 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-0.01475 -0.14394 -0.97754 0.32425 -2.20125 -1.54917 -0.09630 2.08920 1.01482 -0.42740 0.06778 0.04675 0.02507 0.01324 0.00378 -0.01114 -0.01741 -0.00176 -0.03460 0.00245 0.00080 -0.05269 0.00050 0.07785 0.00908 0.00281 -0.00230 0.00174 -0.00175 -0.00347 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74108 1.22729 0.97840 1.00713 1.09689 0.83361 1.79120 1.79630 1.80723 0.21145 0.21060 0.20947 0.61243 0.67890 0.81159 0.34980 0.51360 0.86218 1.13103 0.86124 1.03100 0.90897 1.15618 1.34893 1.40522 0.35542 0.46749 0.50134 1.13104 0.86123 1.03178 0.91363 1.40707 1.26185 1.23709 0.49804 0.41020 0.40318 1.13104 0.86123 1.03175 0.91363 1.40807 1.31715 1.18075 0.49783 0.44125 0.37312 1.15908 0.83127 0.81815 0.70625 0.95466 0.97219 1.19831 0.08130 0.12360 0.45827 1.15966 0.83043 0.87767 0.73584 0.91151 1.09650 0.94611 -0.03002 0.22607 0.29145 1.17429 0.81426 0.77041 0.25792 0.84658 0.89569 0.87467 -0.11011 -0.04855 0.21737 1.17449 0.81416 0.77312 0.45059 0.87795 0.83220 0.82222 0.00348 0.18766 0.22669 1.17430 0.81423 0.73517 0.67846 0.91965 0.79216 0.93675 0.13365 0.09867 0.15764 1.17438 0.81416 0.74654 0.69547 0.88149 0.89352 0.83417 0.20680 0.09771 0.29007 1.17489 0.81375 0.81814 0.34222 0.79917 0.77756 0.70463 0.08893 0.10581 0.07427 1.17450 0.81419 0.76314 0.44126 0.90699 0.75498 0.90948 -0.04153 0.24106 0.08354 1.17447 0.81430 0.75757 0.59103 0.92829 0.74320 0.93152 0.12489 0.26812 0.22968 0.49274 0.18965 0.50406 0.22245 0.51210 0.26119 0.50173 0.19963 0.51302 0.24324 0.51190 0.26267 0.51182 0.26849 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S F F F N N C C C C C C C H H H H H H H 0.260826 -0.166806 -0.155114 -0.155816 -0.303073 -0.045214 0.307463 -0.162555 -0.440677 -0.634310 0.300617 -0.047605 -0.563059 0.317616 0.273494 0.226714 0.298637 0.243733 0.225435 0.219695 0.00000 1.94704724e+00 -1.14423199e+00 3.80325898e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9489 -2.9083 0.9667 5.8210 -74.7932 -81.8758 -82.8626 5.0893 1.2069 0.5235 5.0506 -2.0319 -3.0187 5.0893 1.2069 0.5235 40.4112 47.8842 3.9218 -15.3177 5.6497 9.5598 1.3057 21.7758 4.1192 -1.4819 -3218.3663 -968.4632 -240.3741 14.5257 -101.0928 -66.9755 59.2049 -97.1724 64.0409 -717.6606 -578.2495 -210.8677 23.2717 -15.6475 -13.3433 0 -1077.1647025 5.853E-9 5.68E-5 3.7550258,-1.5106976,-2.2443282,3.7837924,0.8972722,0.3892331 C01 [X(C7H7F3N2S1)] 1.9470472 -1.144232 0.3803259 @ -0.000099809 0.000124505 0.000010810 -0.000035334 -0.000000602 -0.000011497 -0.000016044 0.000065048 0.000034366 0.000002401 0.000045892 -0.000061979 0.000024897 0.000034805 -0.000042076 0.000009954 0.000099704 -0.000029583 -0.000132574 0.000029117 0.000006637 0.000024134 -0.000135910 0.000019357 -0.000030442 -0.000056737 0.000009623 0.000199616 -0.000168598 0.000022429 0.000066799 -0.000110658 0.000038256 -0.000015722 0.000000779 -0.000038847 0.000015753 0.000007747 0.000001598 -0.000001066 0.000005032 0.000023889 -0.000007578 -0.000016512 0.000009328 0.000023462 0.000040632 0.000008391 -0.000040226 0.000060830 -0.000013612 -0.000001320 -0.000001910 0.000001969 0.000010321 -0.000017157 0.000001056 0.000002777 -0.000006005 0.000009886 201.1485095999999 AuxInfo=1/0/N:13,12,9,10,7,8,11,2,3,4,5,6,1/E:(8,9,10)/CRV:1.3,2.3,4.3,5.3,6.3,12.2/rA:20SFFFNN2C3C3CC3CC3C3HHHHHHH/rB:;;;;;s6;s1s5s6;s5;s1s7;s2s3s4s7;s9;s12;s5;s9;s9;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000178204 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H7F3N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 201.1485095999999 0 1 AuxInfo=1/0/N:13,12,9,10,7,8,11,2,3,4,5,6,1/E:(8,9,10)/CRV:1.3,2.3,4.3,5.3,6.3,12.2/rA:20SFFFNN2C3C3CC3CC3C3HHHHHHH/rB:;;;;;s6;s1s5s6;s5;s1s7;s2s3s4s7;s9;s12;s5;s9;s9;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27593.inp" -scrdir="/scratch/" chk=000178204-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 000178204 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 19 19 19 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 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 0 1 1 1 2 2 0 0 0 0 0 0 0 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 (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| 0.000248 0.000067 0.044215 0.016159 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.368462e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 878.0289637067 152 352 152 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.1485095999999 AuxInfo=1/0/N:13,12,9,10,7,8,11,2,3,4,5,6,1/E:(8,9,10)/CRV:1.3,2.3,4.3,5.3,6.3,12.2/rA:20SFFFNN2C3C3CC3CC3C3HHHHHHH/rB:;;;;;s6;s1s5s6;s5;s1s7;s2s3s4s7;s9;s12;s5;s9;s9;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.572416 0.000000 4.904237 2.272460 0.000000 4.897996 2.272136 2.261308 0.000000 2.819880 5.977720 5.276241 5.281464 0.000000 2.695279 3.698415 2.990221 2.997957 2.397669 0.000000 2.621495 2.408239 2.427365 2.427244 3.570499 1.398186 0.000000 1.869594 4.652313 4.201782 4.204679 1.367928 1.326230 2.248434 0.000000 4.226850 6.629584 5.508827 5.519686 1.482567 2.943121 4.323467 2.499177 0.000000 1.799661 2.789298 3.531312 3.522847 3.861859 2.378924 1.380628 2.521064 4.972280 0.000000 4.079373 1.417958 1.416342 1.416873 4.867368 2.485574 1.495261 3.635066 5.339852 2.538195 0.000000 5.142995 7.712213 6.746973 6.364404 2.473929 4.101394 5.436958 3.591103 1.515138 6.022005 6.431844 0.000000 6.297419 9.020456 7.928807 7.657062 3.565634 5.373952 6.733224 4.812011 2.536731 7.296146 7.719548 1.356209 0.000000 2.908470 6.705082 6.172763 6.168952 1.019673 3.294596 4.312199 2.070765 2.157561 4.323872 5.701290 2.749824 3.611085 0.000000 4.395060 5.955546 4.676670 4.645198 2.081739 2.430739 3.815167 2.529298 1.104311 4.727772 4.592118 2.172337 3.258891 2.997428 0.000000 4.795308 7.215873 5.873778 6.246903 2.131111 3.604565 4.951477 3.164856 1.107294 5.584623 5.929190 2.165890 2.661454 2.590764 1.787531 0.000000 2.532371 2.611285 3.949773 3.936896 4.912946 3.421508 2.230247 3.591945 6.056787 1.086347 2.924533 7.084544 8.360843 5.297812 5.803005 6.654257 0.000000 5.090313 7.513979 6.798588 6.052499 2.803664 4.113144 5.332010 3.669093 2.223859 5.883740 6.289397 1.099367 2.133935 3.088215 2.589578 3.124918 6.900603 0.000000 7.081437 9.823846 8.824734 8.353955 4.466258 6.243139 7.569893 5.679683 3.536508 8.106307 8.536878 2.143811 1.095266 4.428094 4.180007 3.754339 9.151321 2.485465 0.000000 6.662723 9.418862 8.151719 8.169156 3.880598 5.740512 7.120221 5.170447 2.797918 7.689811 8.103776 2.145787 1.097612 3.890186 3.563760 2.460081 8.762107 3.119540 1.867519 0.000000 C7H7F3N2S 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 0 201.1485095999999 AuxInfo=1/0/N:13,12,9,10,7,8,11,2,3,4,5,6,1/E:(8,9,10)/CRV:1.3,2.3,4.3,5.3,6.3,12.2/rA:20SFFFNN2C3C3CC3CC3C3HHHHHHH/rB:;;;;;s6;s1s5s6;s5;s1s7;s2s3s4s7;s9;s12;s5;s9;s9;s10;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 1.1245540 0.3423070 0.2813535 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= 4656 NPrTT= 23729 LenC2= 4102 LenP2D= 13707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.04D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 146 146 146 146 146 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1076.91099794128 -1076.81262092280 0.098377018483 -1077.06661812071 -0.253997197913 -1077.05967615009 0.006941970622 -1077.15418569138 -0.094509541292 -1077.16338132299 -0.009195631609 -1077.16427174948 -0.000890426484 -1077.16459331651 -0.000321567032 -1077.16462413178 -0.000030815272 -1077.16470157004 -0.000077438255 -1077.16470068652 0.000000883521 -1077.16470188835 -0.000001201831 -1077.16470187560 0.000000012745 -1077.16470189402 -0.000000018415 -1077.16470189475 -0.000000000734 -1077.16470189487 -0.000000000118 -1077.16470189486 0.000000000008 -1077.16470189486 -0.000000000003 -1077.16470189 18 1.073113052675e+03 -4.298970782207e+03 1.270664063930e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 402653184 MDV= 334952205 LenX= 334952205 LenY= 334928660 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407921. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.33D-15 1.59D-09 XBig12= 2.97D+02 9.40D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.33D-15 1.59D-09 XBig12= 1.37D+02 2.16D+00. 60 vectors produced by pass 2 Test12= 8.33D-15 1.59D-09 XBig12= 6.10D-01 1.10D-01. 60 vectors produced by pass 3 Test12= 8.33D-15 1.59D-09 XBig12= 1.26D-03 7.36D-03. 46 vectors produced by pass 4 Test12= 8.33D-15 1.59D-09 XBig12= 3.25D-07 6.11D-05. 10 vectors produced by pass 5 Test12= 8.33D-15 1.59D-09 XBig12= 3.72D-11 6.58D-07. 3 vectors produced by pass 6 Test12= 8.33D-15 1.59D-09 XBig12= 6.04D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 299 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.086 14.978 104.876 -6.252 -4.440 62.639 280.501 25.434 228.742 -20.556 -15.464 101.660 (Enter /mnt/data/applications/G09/g09/l716.exe) PT592.200S 2017-09-14T03:18:11.000+02:00 -88.14123 -24.30279 -24.29568 -24.29560 -14.05639 -14.01890 -10.15278 -10.02141 -9.97425 -9.95699 -9.95562 -9.92769 -9.91609 -7.74240 -5.76446 -5.76023 -5.75325 -1.18308 -1.10851 -1.10272 -0.92975 -0.87147 -0.75431 -0.74172 -0.71772 -0.65287 -0.61983 -0.58503 -0.54877 -0.52947 -0.51445 -0.51037 -0.49448 -0.47567 -0.46024 -0.42175 -0.41923 -0.39383 -0.39122 -0.38281 -0.38242 -0.37356 -0.35685 -0.35431 -0.35146 -0.33708 -0.33590 -0.33370 -0.29600 -0.26821 -0.25991 -0.24665 -0.20259 -0.07266 -0.05188 -0.04669 -0.01864 0.01212 0.03991 0.05065 0.05811 0.09503 0.09880 0.09999 0.10911 0.11478 0.13452 0.15028 0.15357 0.19759 0.19936 0.20548 0.22177 0.23755 0.24952 0.26300 0.27030 0.27248 0.28482 0.29312 0.29958 0.32161 0.32841 0.33887 0.34714 0.35524 0.37004 0.37890 0.38955 0.40580 0.41063 0.42783 0.44077 0.46106 0.49454 0.51109 0.51489 0.54235 0.56326 0.58119 0.59562 0.61521 0.62392 0.65824 0.72766 0.74244 0.76438 0.77395 0.78571 0.81015 0.83063 0.84859 0.88582 0.89432 0.90211 0.93414 0.95501 0.96660 0.97613 1.02878 1.05835 1.06958 1.09277 1.13584 1.14183 1.15107 1.15667 1.22121 1.27222 1.31066 1.39404 1.45672 1.77869 1.85443 2.18741 5.06659 5.08981 5.17482 7.37395 22.23583 22.37554 22.42408 22.46184 22.56851 22.62798 22.66260 31.46076 31.52147 52.90539 52.93001 53.06334 191.62604 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 S F F F N N C C C C C C C H H H H H H H 0.260777 -0.166800 -0.155103 -0.155831 -0.303173 -0.045252 0.307400 -0.162401 -0.440606 -0.634196 0.300634 -0.047692 -0.563049 0.317620 0.273481 0.226718 0.298585 0.243753 0.225435 0.219698 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S F F F N N C C C C C C C 0.260777 -0.166800 -0.155103 -0.155831 0.014448 -0.045252 0.307400 -0.162401 0.059593 -0.335610 0.300634 0.196061 -0.117915 0.00000 -1.95930808e+00 1.18507655e+00 4.32688051e-02 1.63086127e+02 1.49777934e+01 1.04875673e+02 -6.25229627e+00 -4.43995441e+00 6.26388293e+01 -5.4214 -4.0590 -0.0013 -0.0005 0.0013 1.7354 19.3127 34.7023 57.7136 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 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