Gaussian 09 GINC-KIMIK2020 CBGUSER 000292311 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 122.0584 0 1 AuxInfo=1/0/N:7,8,5,6,9,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.2,8.1/rA:14OOO1N2C3C3CC3C3HHHHH/rB:;;;s4;s1s5;s5;s1s4;s2s3s6;s7;s7;s7;s8;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8798.inp" -scrdir="/scratch/" chk=000292311.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292311 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 16 14 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 4 4 5 5 6 7 7 7 8 6 8 9 14 9 5 8 6 7 9 10 11 12 13 1.4081 1.3915 1.3728 0.9989 1.2111 1.4119 1.3308 1.3925 1.4687 1.4521 1.1035 1.1045 1.1045 1.0764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 5 4 4 6 1 1 5 5 5 5 10 10 11 1 1 4 2 2 3 1 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 8 14 8 6 7 7 5 9 9 10 11 12 11 12 12 4 13 13 3 6 6 104.244 111.826 106.3869 107.6351 123.1036 129.2613 108.6734 117.7408 133.5858 112.2311 111.5155 111.5167 107.5198 107.5248 106.2253 113.0606 114.9453 131.994 120.6051 111.3003 128.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 14 14 8 8 5 5 4 4 7 7 4 4 4 6 6 6 1 1 5 5 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 9 9 5 5 8 8 6 6 6 6 7 7 7 7 7 7 9 9 9 9 5 9 4 13 3 6 6 7 1 13 1 9 1 9 10 11 12 10 11 12 2 3 2 3 0.0004 -179.9971 -0.0008 -179.9991 0.0019 179.999 -0.0007 -179.9988 0.0009 179.9989 0.0002 179.997 179.9981 -0.005 -0.053 120.6573 -120.7706 179.9493 -59.3403 59.2317 0.0077 -179.9954 -179.989 0.0079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 69 100 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 14 14 14 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= 2080 NPrTT= 10935 LenC2= 2007 LenP2D= 7562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.49D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01179 0.01400 0.01544 0.01615 0.01716 0.01931 0.02004 0.02052 0.02276 0.07399 0.07570 0.14561 0.16000 0.16003 0.16129 0.16193 0.20234 0.23502 0.24999 0.25000 0.25408 0.27372 0.33187 0.33213 0.33336 0.35277 0.36433 0.36663 0.41294 0.42102 0.44369 0.46876 0.48244 0.49792 0.57739 0.87107 RFO step: Lambda=-1.53402459D-06. 1 2 0.00070968 0.00000061 0.00000042 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.68673 2.64669 2.64240 1.88140 2.37809 2.67941 2.50972 2.64197 2.82746 2.75647 2.08032 2.08675 2.08673 2.05207 1.80820 1.89368 1.84219 1.89370 2.13015 2.25934 1.88779 2.11547 2.27993 1.91065 1.93936 1.93938 1.90946 1.90958 1.85451 1.99290 2.04166 2.24863 2.14701 1.97248 2.16370 -0.00001 -3.14156 0.00007 3.14157 -0.00024 -3.14131 0.00009 -3.14151 -0.00010 -3.14159 -0.00005 3.14150 3.14155 -0.00009 -0.00104 2.10995 -2.11219 3.14054 -1.03166 1.02939 -0.00026 -3.14133 3.14138 0.00031 -0.00002 -0.00033 -0.00059 0.00000 0.00014 0.00010 0.00016 0.00001 -0.00008 -0.00023 -0.00007 0.00005 0.00005 -0.00003 0.00004 0.00014 0.00005 -0.00018 -0.00005 0.00023 0.00010 -0.00016 0.00006 0.00008 0.00006 0.00006 -0.00006 -0.00006 -0.00009 -0.00001 -0.00012 0.00014 -0.00022 0.00019 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00008 -0.00002 -0.00019 0.00004 0.00026 0.00008 -0.00005 -0.00004 0.00004 -0.00046 -0.00003 -0.00005 -0.00005 -0.00004 0.00000 -0.00027 -0.00006 0.00005 -0.00023 0.00018 -0.00004 0.00027 -0.00023 -0.00015 -0.00020 -0.00020 0.00028 0.00028 0.00001 0.00006 0.00015 -0.00021 -0.00033 0.00038 -0.00005 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00013 -0.00001 0.00012 -0.00013 -0.00002 0.00002 -0.00002 0.00002 -0.00009 -0.00073 -0.00110 -0.00004 0.00012 0.00026 0.00030 0.00006 -0.00019 -0.00042 -0.00023 0.00017 0.00017 -0.00004 0.00004 0.00094 0.00029 -0.00066 -0.00017 0.00083 0.00041 -0.00073 0.00032 0.00059 0.00044 0.00046 -0.00041 -0.00040 -0.00075 -0.00009 -0.00082 0.00091 -0.00068 0.00062 0.00007 0.00000 0.00003 -0.00019 0.00008 0.00098 -0.00109 -0.00029 -0.00016 0.00030 -0.00001 0.00018 0.00014 0.00004 -0.00001 -0.00012 0.00005 -0.00031 0.00004 0.00021 -0.00015 0.00097 -0.00112 0.00102 -0.00108 -0.00001 -0.00075 -0.00129 0.00000 0.00038 0.00034 0.00024 0.00002 -0.00015 -0.00088 -0.00026 0.00012 0.00012 -0.00007 0.00004 0.00067 0.00024 -0.00061 -0.00040 0.00101 0.00037 -0.00046 0.00009 0.00044 0.00024 0.00026 -0.00012 -0.00012 -0.00074 -0.00004 -0.00067 0.00071 -0.00101 0.00100 0.00001 0.00000 0.00003 -0.00019 0.00008 0.00096 -0.00107 -0.00028 -0.00015 0.00029 -0.00001 0.00017 0.00013 0.00004 -0.00001 -0.00012 0.00017 -0.00043 0.00003 0.00032 -0.00028 0.00095 -0.00110 0.00099 -0.00106 2.68672 2.64594 2.64111 1.88140 2.37847 2.67975 2.50997 2.64199 2.82731 2.75559 2.08006 2.08687 2.08685 2.05199 1.80825 1.89436 1.84242 1.89309 2.12975 2.26034 1.88816 2.11501 2.28002 1.91108 1.93961 1.93964 1.90933 1.90946 1.85377 1.99287 2.04099 2.24933 2.14600 1.97347 2.16371 -0.00001 -3.14153 -0.00011 -3.14154 0.00072 3.14080 -0.00019 3.14152 0.00019 3.14159 0.00012 -3.14156 3.14159 -0.00009 -0.00116 2.11011 -2.11262 3.14057 -1.03134 1.02912 0.00068 3.14075 -3.14082 -0.00075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000593 0.000123 0.001963 0.000710 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.414084e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 4 4 5 5 6 7 7 7 8 6 8 9 14 9 5 8 6 7 9 10 11 12 13 1.4218 1.4006 1.3983 0.9956 1.2584 1.4179 1.3281 1.3981 1.4962 1.4587 1.1009 1.1043 1.1043 1.0859 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 6 9 5 4 4 6 1 1 5 5 5 5 10 10 11 1 1 4 2 2 3 1 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 8 14 8 6 7 7 5 9 9 10 11 12 11 12 12 4 13 13 3 6 6 103.6025 108.5 105.5494 108.5008 122.0488 129.4504 108.1624 121.2073 130.6303 109.4719 111.1174 111.1184 109.4038 109.4106 106.2557 114.1848 116.9783 128.8369 123.0148 113.0145 123.9706 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 8 8 6 6 14 14 8 8 5 5 4 4 7 7 4 4 4 6 6 6 1 1 5 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 8 8 9 9 5 5 8 8 6 6 6 6 7 7 7 7 7 7 9 9 9 5 9 4 13 3 6 6 7 1 13 1 9 1 9 10 11 12 10 11 12 2 3 2 -0.0004 -179.9982 0.0041 -180.0014 -0.0136 180.016 0.0054 180.0049 -0.006 180.0004 -0.0031 -180.0055 179.9975 -0.005 -0.0596 120.891 -121.0194 179.9397 -59.1097 58.9799 -0.0151 180.0148 -180.0123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 122.0584 AuxInfo=1/0/N:7,8,5,6,9,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.2,8.1/rA:14OOO1N2C3C3CC3C3HHHHH/rB:;;;s4;s1s5;s5;s1s4;s2s3s6;s7;s7;s7;s8;s2;/rC:;;;;;;;;;;;;;; 0.000000 2.606373 0.000000 3.603646 2.245896 0.000000 2.271114 4.501522 4.464436 0.000000 2.275365 3.702192 3.159824 1.411910 0.000000 1.408056 2.332656 2.396921 2.263599 1.392518 0.000000 3.714181 4.633181 3.338863 2.532949 1.468737 2.585535 0.000000 1.391527 3.975376 4.606452 1.330754 2.196488 2.209789 3.604269 0.000000 2.448390 1.372772 1.211075 3.702381 2.614547 1.452090 3.324246 3.581172 0.000000 4.389385 5.655538 4.441578 2.662240 2.145040 3.473822 1.103468 3.938097 4.384683 0.000000 4.168434 4.700730 3.160944 3.269539 2.137077 2.946008 1.104525 4.230393 3.374661 1.780850 0.000000 4.168239 4.699507 3.159253 3.270186 2.137093 2.945415 1.104527 4.230753 3.373380 1.780909 1.766838 0.000000 2.087676 4.653877 5.583065 2.201418 3.262037 3.206825 4.637788 1.076391 4.490978 4.863429 5.267404 5.267891 0.000000 3.605281 0.998912 2.363537 5.444576 4.534427 3.218643 5.289852 4.971677 1.975343 6.358620 5.242129 5.240689 5.647478 0.000000 2.6815549 1.5267955 0.9788000 -10.00738 -9.98752 -9.97388 -9.90805 -1.07006 -1.04286 -0.95662 -0.87509 -0.75379 -0.68160 -0.62620 -0.58023 -0.54249 -0.49328 -0.46368 -0.45147 -0.41655 -0.40708 -0.40678 -0.38230 -0.37277 -0.34814 -0.34349 -0.29820 -0.28511 -0.25156 -0.24817 -0.24552 -0.10132 -0.03806 0.03035 0.03564 0.06389 0.08677 0.09310 0.12389 0.13943 0.15893 0.18054 0.18108 0.19915 0.22131 0.22623 0.25065 0.26847 0.27723 0.28257 0.28367 0.30948 0.31497 0.32164 0.36902 0.37147 0.41953 0.42081 0.42692 0.45041 0.48079 0.51297 0.54209 0.57431 0.59565 0.62128 0.62685 0.63702 0.71755 0.71888 0.73124 0.76689 0.77765 0.81610 0.85896 0.86449 0.88836 0.92274 1.00688 1.05342 1.05898 1.09906 1.11673 1.20945 1.25135 1.36645 1.58690 1.66232 1.75766 22.27942 22.41499 22.53107 22.61013 22.66125 31.48445 41.45470 41.47432 41.53750 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 O|O|O|O|O|O|O|O|O|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 -18.86046 -18.81204 -18.77428 -14.02819 -10.05365 -10.00738 -9.98752 -9.97388 -9.90805 -1.07006 -1.04286 -0.95662 -0.87509 -0.75379 -0.68160 -0.62620 -0.58023 -0.54249 -0.49328 -0.46368 -0.45147 -0.41655 -0.40708 -0.40678 -0.38230 -0.37277 -0.34814 -0.34349 -0.29820 -0.28511 -0.25156 -0.24817 -0.24552 -0.10132 -0.03806 0.03035 0.03564 0.06389 0.08677 0.09310 0.12389 0.13943 0.15893 0.18054 0.18108 0.19915 0.22131 0.22623 0.25065 0.26847 0.27723 0.28257 0.28367 0.30948 0.31497 0.32164 0.36902 0.37147 0.41953 0.42081 0.42692 0.45041 0.48079 0.51297 0.54209 0.57431 0.59565 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-0.00068 0.14559 0.94523 -0.00734 2.99550 -0.14154 0.35835 0.35045 -0.00030 -0.10993 0.41121 -0.00129 -0.88792 -0.24444 -0.08537 0.25843 -0.00009 -0.38052 -0.37235 -0.00005 0.57921 -0.01199 -1.17838 -0.33020 0.72950 -1.55951 -0.00132 -0.10248 0.81123 1.11602 0.75270 -0.44899 -0.00071 -0.18907 1.18172 3.51814 -0.27712 -1.13576 -1.71498 -0.18857 0.24584 -0.54436 -0.14409 0.02732 0.01639 0.01633 0.00582 -0.07371 0.00216 -0.04463 -0.01675 -0.00006 0.00037 -0.00004 -0.00002 0.00008 -0.00009 -0.00017 0.00015 0.00001 0.01882 0.07266 0.09820 0.01111 -0.04011 0.06706 -0.11851 0.07255 0.13511 0.10505 0.03838 0.00000 -0.08189 0.00000 0.00421 0.00000 0.02579 0.13990 -0.01272 0.00000 0.00000 0.02944 -0.01541 -0.00002 0.00000 0.00000 0.20204 -0.00023 -0.03841 0.00536 0.00371 -0.00224 0.03565 -0.08286 -0.06593 0.00404 -0.02688 -0.01411 0.00005 -0.04042 0.00001 -0.00257 -0.05752 0.00060 0.02715 -0.07332 0.03122 0.01941 -0.00007 0.02562 0.11980 -0.00021 -0.07976 0.14668 -0.07007 -0.10724 0.00007 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0.15814 0.67740 0.11674 0.15557 -0.20605 -0.21889 -0.25265 -0.01406 -0.00075 0.07115 0.05555 0.03270 -0.00182 -0.00960 -0.00545 -0.00184 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13245 0.85914 0.96701 0.88715 1.07224 1.14057 1.19730 0.19168 0.28825 0.44331 1.13231 0.85942 0.95110 0.88203 1.03031 1.16585 1.26766 0.24261 0.36786 0.51348 1.13245 0.85922 0.97337 0.84023 1.23838 1.13872 1.03175 0.36692 0.26427 0.36664 1.15987 0.83023 0.89733 0.76171 1.10897 0.93404 0.85634 0.29620 -0.03470 0.29791 1.17443 0.81403 0.77450 0.33842 0.84276 0.94067 0.77858 0.04008 -0.08438 0.21095 1.17431 0.81399 0.76628 0.35977 0.92662 0.74388 0.91232 0.01135 -0.01616 0.23099 1.17413 0.81437 0.72498 0.70608 0.95845 0.86431 0.93931 0.22384 0.13325 0.21217 1.17452 0.81406 0.80330 0.42451 0.74928 0.96318 0.81147 0.08660 0.10518 0.19675 1.17448 0.81390 0.80443 0.17235 0.91212 0.83037 0.76561 0.15028 0.08440 0.16337 0.50468 0.24247 0.50355 0.24613 0.50354 0.24613 0.51012 0.21555 0.46841 0.14343 0.1659 -0.6769 0.0000 0.6969 -50.3238 -49.4496 -51.0045 -1.6643 -0.0010 -0.0003 -0.0645 0.8097 -0.7452 -1.6643 -0.0010 -0.0003 48.6237 -5.0177 -0.0388 -23.4419 -31.4802 -0.0173 3.1601 -0.8443 -0.0135 -0.0014 -747.8687 -497.3045 -53.7175 -38.1649 0.0069 21.3012 -0.0034 -0.0024 0.0039 -202.1410 -149.7017 -94.0395 -0.0156 -0.0091 3.9110 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:7,8,5,6,9,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.2,8.1/rA:14OOO1N2C3C3CC3C3HHHHH/rB:;;;s4;s1s5;s5;s1s4;s2s3s6;s7;s7;s7;s8;s2;/rC:;;;;;;;;;;;;;; 0.000000 2.742929 0.000000 3.675242 2.335897 0.000000 2.291174 4.601757 4.415991 0.000000 2.283675 3.743632 3.072270 1.417882 0.000000 1.421756 2.382812 2.400567 2.285393 1.398068 0.000000 3.751862 4.655300 3.185138 2.549624 1.496230 2.617564 0.000000 1.400566 4.106871 4.614478 1.328088 2.187189 2.218018 3.617263 0.000000 2.509616 1.398299 1.258431 3.719989 2.595802 1.458662 3.298986 3.618139 0.000000 4.379521 5.666775 4.285726 2.620714 2.132775 3.471970 1.100860 3.894829 4.345624 0.000000 4.201349 4.696422 2.990527 3.283342 2.156068 2.970953 1.104263 4.240097 3.337469 1.799726 0.000000 4.201116 4.695123 2.988581 3.284069 2.156072 2.970237 1.104251 4.240535 3.335922 1.799792 1.766759 0.000000 2.126190 4.847253 5.636184 2.179864 3.255809 3.237704 4.644764 1.085906 4.569220 4.799210 5.275563 5.276158 0.000000 3.734524 0.995596 2.402439 5.502548 4.519485 3.232326 5.228783 5.086545 1.957017 6.292850 5.148509 5.147011 5.842662 0.000000 2.6231435 1.5126571 0.9651712 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= 99 99 99 100 100 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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= 2080 NPrTT= 10935 LenC2= 2008 LenP2D= 7537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.60D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 100 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -473.182789782024 -473.102357966287 0.080431815737 -473.287467681157 -0.185109714870 -473.287592885951 -0.000125204794 -473.361206465643 -0.073613579692 -473.364477514706 -0.003271049064 -473.364690678219 -0.000213163513 -473.364753878657 -0.000063200438 -473.364758835610 -0.000004956952 -473.364759877876 -0.000001042267 -473.364804562466 -0.000044684589 -473.364804577886 -0.000000015420 -473.364804644317 -0.000000066431 -473.364804679551 -0.000000035235 -473.364804689285 -0.000000009733 -473.364804689582 -0.000000000297 -473.364804689630 -0.000000000048 -473.364804689641 -0.000000000011 -473.364804689638 0.000000000003 -473.364804690 19 4.717194284545e+02 -1.976801718227e+03 5.977791948296e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727227. IVT= 49778 IEndB= 49778 NGot= 939524096 MDV= 926720544 LenX= 926720544 LenY= 926710103 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.52584566e-02 -2.66295739e-01 1.41556005e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 8 7 6 6 6 6 6 1 1 1 1 1 0.000651935 -0.006359701 -0.000001492 0.011276367 -0.029368542 -0.000001585 0.023994480 0.069962126 0.000005960 -0.010728297 -0.003256943 -0.000002171 -0.000204368 -0.015304475 -0.000000706 0.001438503 0.000055680 0.000000880 -0.001578386 0.020965894 -0.000006785 0.004779084 0.009459804 0.000003727 -0.018411061 -0.041899608 -0.000007496 0.000002107 -0.004406576 -0.000000567 0.001366594 -0.000156370 -0.000058166 0.001364270 -0.000160141 0.000068332 -0.007923728 -0.003035761 -0.000000803 -0.006027500 0.003504614 0.000000873 0.069962126 0.015162429 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -473.371451951293 -473.371489985478 -0.000038034185 -473.371463182054 0.000026803424 -473.371502532369 -0.000039350315 -473.371503927824 -0.000001395455 -473.371521007454 -0.000017079630 -473.371520967169 0.000000040285 -473.371521098712 -0.000000131543 -473.371521114195 -0.000000015483 -473.371521121535 -0.000000007340 -473.371521121786 -0.000000000251 -473.371521121848 -0.000000000061 -473.371521121864 -0.000000000016 -473.371521121866 -0.000000000003 -473.371521122 14 4.713777745416e+02 -1.968664444975e+03 5.939232043215e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727215. IVT= 49778 IEndB= 49778 NGot= 939524096 MDV= 926720544 LenX= 926720544 LenY= 926710103 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 O O O O O O O O O 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 -18.863327 -18.822196 -18.778604 -14.031145 -10.058992 -10.010430 -9.991426 -9.976137 -9.908045 -1.064255 -1.027432 -0.948465 -0.876921 -0.750094 -0.676637 -0.624439 -0.578296 -0.541324 -0.489351 -0.462490 -0.447043 -0.421339 -0.401450 -0.398924 -0.379156 -0.370835 -0.352220 -0.344683 -0.299914 -0.286858 -0.256579 -0.249641 -0.246145 -0.107829 -0.042728 0.025616 0.026930 0.054141 0.082802 0.093133 0.123874 0.134212 0.141612 0.179657 0.179723 0.188732 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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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13248 0.85913 0.96769 0.89173 1.05603 1.14072 1.20204 0.19204 0.30068 0.44567 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1376 -0.7052 0.0002 0.7185 -49.2044 -50.7458 -51.2352 -0.6470 0.0004 -0.0002 1.1908 -0.3507 -0.8401 -0.6470 0.0004 -0.0002 50.1769 -3.6811 -0.0317 -24.3370 -29.9177 -0.0104 3.1931 -0.5687 -0.0091 -0.0010 -736.1718 -512.6224 -54.1186 -28.6834 0.0414 18.7330 -0.0010 0.0097 0.0065 -209.5579 -151.8197 -95.4870 -0.0190 -0.0036 2.1043 0 -473.3715211 3.44E-9 2.082E-4 0.8853124,-0.2607485,-0.6245638,-0.4809993,0.000279,-0.0001729 C01 [X(C5H5N1O3)] 0.0541215 -0.2774436 0.0000972 @ -0.000245487 0.000003804 0.000002256 -0.000170935 0.000680000 -0.000017478 0.000153073 0.000079945 -0.000024231 -0.000022695 0.000065029 0.000014231 0.000263167 0.000330634 -0.000009203 0.000018513 0.000051522 -0.000016338 -0.000268729 -0.000272695 -0.000002224 0.000179780 -0.000140238 -0.000011469 -0.000207358 -0.000870112 0.000063286 0.000095201 0.000040411 0.000000029 0.000036461 0.000077760 0.000001993 0.000037505 0.000078516 -0.000000496 0.000115615 -0.000047470 0.000000892 0.000015890 -0.000077105 -0.000001246 122.0584 AuxInfo=1/0/N:7,8,5,6,9,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.2,8.1/rA:14OOO1N2C3C3CC3C3HHHHH/rB:;;;s4;s1s5;s5;s1s4;s2s3s6;s7;s7;s7;s8;s2;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000292311 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C5H5NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.0584 0 1 AuxInfo=1/0/N:7,8,5,6,9,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.2,8.1/rA:14OOO1N2C3C3CC3C3HHHHH/rB:;;;s4;s1s5;s5;s1s4;s2s3s6;s7;s7;s7;s8;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9118.inp" -scrdir="/scratch/" chk=000292311-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292311 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 16 14 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 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 (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| 0.000864 0.000209 0.002847 0.001071 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.843869e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 429.9919515704 100 236 100 33 33 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:7,8,5,6,9,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.2,8.1/rA:14OOO1N2C3C3CC3C3HHHHH/rB:;;;s4;s1s5;s5;s1s4;s2s3s6;s7;s7;s7;s8;s2;/rC:;;;;;;;;;;;;;; 0.000000 2.742929 0.000000 3.675242 2.335897 0.000000 2.291174 4.601756 4.415991 0.000000 2.283675 3.743631 3.072270 1.417882 0.000000 1.421757 2.382812 2.400567 2.285392 1.398068 0.000000 3.751862 4.655300 3.185138 2.549623 1.496230 2.617563 0.000000 1.400566 4.106871 4.614478 1.328088 2.187189 2.218018 3.617263 0.000000 2.509616 1.398300 1.258431 3.719989 2.595801 1.458662 3.298986 3.618139 0.000000 4.379521 5.666775 4.285727 2.620714 2.132775 3.471970 1.100860 3.894829 4.345623 0.000000 4.201349 4.696423 2.990528 3.283342 2.156068 2.970953 1.104263 4.240097 3.337468 1.799726 0.000000 4.201116 4.695123 2.988581 3.284069 2.156072 2.970236 1.104251 4.240535 3.335921 1.799792 1.766759 0.000000 2.126190 4.847252 5.636184 2.179864 3.255808 3.237704 4.644764 1.085906 4.569219 4.799210 5.275563 5.276158 0.000000 3.734524 0.995596 2.402438 5.502547 4.519485 3.232326 5.228782 5.086545 1.957017 6.292850 5.148509 5.147010 5.842662 0.000000 C5H5NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:7,8,5,6,9,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.2,8.1/rA:14OOO1N2C3C3CC3C3HHHHH/rB:;;;s4;s1s5;s5;s1s4;s2s3s6;s7;s7;s7;s8;s2;/rC:;;;;;;;;;;;;;; 2.6231436 1.5126572 0.9651713 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= 2080 NPrTT= 10935 LenC2= 2008 LenP2D= 7537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.60D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 100 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -473.187101324095 -473.059626942165 0.127474381929 -473.274760790152 -0.215133847987 -473.252743259228 0.022017530924 -473.355066269824 -0.102323010596 -473.370496107551 -0.015429837726 -473.371234541342 -0.000738433791 -473.371490749072 -0.000256207730 -473.371511399171 -0.000020650099 -473.371512937856 -0.000001538685 -473.371517164013 -0.000004226157 -473.371517010030 0.000000153984 -473.371517260252 -0.000000250222 -473.371517268682 -0.000000008430 -473.371517285063 -0.000000016381 -473.371517285904 -0.000000000841 -473.371517285955 -0.000000000051 -473.371517285966 -0.000000000011 -473.371517285971 -0.000000000005 -473.371517286 19 4.713778304780e+02 -1.968664564435e+03 5.939232651003e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13727379. IVT= 49942 IEndB= 49942 NGot= 939524096 MDV= 926720380 LenX= 926720380 LenY= 926709939 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= 5050 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13718309. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.91D-15 2.22D-09 XBig12= 2.15D+02 1.25D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.91D-15 2.22D-09 XBig12= 1.11D+02 2.91D+00. 42 vectors produced by pass 2 Test12= 4.91D-15 2.22D-09 XBig12= 4.13D-01 9.88D-02. 42 vectors produced by pass 3 Test12= 4.91D-15 2.22D-09 XBig12= 5.83D-04 3.55D-03. 31 vectors produced by pass 4 Test12= 4.91D-15 2.22D-09 XBig12= 1.07D-07 6.55D-05. 9 vectors produced by pass 5 Test12= 4.91D-15 2.22D-09 XBig12= 1.84D-11 7.13D-07. 2 vectors produced by pass 6 Test12= 4.91D-15 2.22D-09 XBig12= 9.89D-15 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 2.45D-15 Solved reduced A of dimension 210 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.836 3.311 78.810 -0.001 0.002 34.508 183.818 7.061 167.378 -0.004 0.005 51.502 (Enter /mnt/data/applications/G09/g09/l716.exe) PT259S 2018-04-10T04:28:17.000+02:00 -18.86333 -18.82219 -18.77860 -14.03114 -10.05899 -10.01043 -9.99142 -9.97614 -9.90804 -1.06425 -1.02743 -0.94846 -0.87692 -0.75009 -0.67664 -0.62444 -0.57830 -0.54132 -0.48935 -0.46249 -0.44704 -0.42134 -0.40145 -0.39892 -0.37916 -0.37084 -0.35222 -0.34468 -0.29991 -0.28686 -0.25658 -0.24964 -0.24614 -0.10783 -0.04273 0.02562 0.02693 0.05414 0.08280 0.09314 0.12387 0.13421 0.14161 0.17966 0.17972 0.18874 0.22219 0.22798 0.24043 0.26891 0.27089 0.28396 0.28554 0.30598 0.31067 0.31305 0.36092 0.37133 0.40982 0.42194 0.42234 0.43911 0.47442 0.48767 0.53559 0.57031 0.57654 0.61287 0.62739 0.62754 0.71143 0.71350 0.73234 0.76799 0.77643 0.80493 0.86330 0.87542 0.89168 0.91906 0.99957 1.05896 1.07171 1.10117 1.11204 1.15278 1.24752 1.36640 1.58367 1.66140 1.74076 22.27420 22.40982 22.52192 22.60525 22.65046 31.48037 41.44690 41.46812 41.52660 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N C C C C C H H H H H -0.188199 -0.405706 -0.240846 -0.101291 0.156933 0.099695 -0.732127 -0.124184 0.127065 0.247376 0.250397 0.250421 0.272209 0.388257 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O N C C C C C -0.188199 -0.017449 -0.240846 -0.101291 0.156933 0.099695 0.016067 0.148024 0.127065 0.00000 6.04339244e-02 -2.76121656e-01 9.74294263e-05 9.28362883e+01 3.31142229e+00 7.88102012e+01 -1.38031723e-03 1.53312408e-03 3.45077464e+01 -81.1703 -6.6631 -0.0007 0.0008 0.0012 5.3032 7.6490 72.7920 155.6125 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 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 -81.1244 72.7779 155.6125 169.6288 264.8646 301.8284 411.4395 488.1222 545.8932 621.4921 635.6174 652.7466 682.6034 729.9818 803.8022 884.0960 932.7292 1005.6320 1020.5079 1043.5990 1081.0213 1161.1279 1236.7177 1281.0314 1374.1388 1403.1951 1418.0354 1455.9354 1461.0472 1572.2258 1630.8357 3000.9210 3079.4722 3124.2316 3273.5122 3522.3620 1.0195 7.9584 5.0128 7.6453 3.5887 4.0428 7.8490 5.4544 1.5892 2.2243 5.2379 4.1298 4.6855 7.9253 1.4585 10.4451 2.5123 3.8485 5.1278 1.5129 3.0929 2.1453 1.5457 3.0823 4.0243 1.5077 3.4373 1.0435 1.1176 10.3438 8.3498 1.0375 1.0965 1.1003 1.1006 1.0643 0.0040 0.0248 0.0715 0.1296 0.1483 0.2170 0.7828 0.7657 0.2790 0.5062 1.2468 1.0367 1.2863 2.4882 0.5552 4.8102 1.2878 2.2931 3.1464 0.9708 2.1295 1.7041 1.3929 2.9802 4.4772 1.7490 4.0724 1.3032 1.4056 15.0647 13.0842 5.5048 6.1268 6.3275 6.9489 7.7799 0.3891 1.2349 1.9425 0.3559 10.5274 4.2637 6.1314 5.4934 46.3519 121.9464 37.9956 7.0278 14.8662 10.6439 24.1176 33.4256 34.9702 276.4884 9.3338 6.8436 10.2245 68.2191 5.7487 29.8140 75.6228 49.2354 22.0587 17.1387 4.9178 130.4597 263.3554 4.1516 7.5361 10.3975 1.6794 51.3418 8 8 8 7 6 6 6 6 6 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 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