Gaussian 09 GINC-KIMIK2076 CBGUSER 000023069 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 106.059 0 1 AuxInfo=1/0/N:7,6,8,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:13OO1NC3C3C3C3C3HHHHH/rB:;s2;s1;s3s4;s4;s6;s3s7;s5;s6;s8;s7;s1;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19297.inp" -scrdir="/scratch/" chk=000023069.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 000023069 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 14 12 12 12 12 12 1 1 1 1 1 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 3 4 4 5 6 6 7 7 8 4 13 3 5 8 5 6 9 7 10 8 12 11 1.3595 0.9728 1.2736 1.3815 1.3815 1.391 1.3906 1.0809 1.3905 1.0865 1.391 1.0853 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 5 1 1 5 3 3 4 4 4 7 6 6 8 3 3 7 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 13 5 8 8 5 6 6 4 9 9 7 10 10 8 12 12 7 11 11 108.7906 120.5356 120.4825 118.982 120.1265 120.4055 119.468 121.071 114.5675 124.3615 119.9408 120.3683 119.691 119.468 120.3459 120.1861 121.0702 115.019 123.9108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 2 2 8 8 2 2 5 5 1 1 6 6 1 1 5 5 4 4 10 10 6 6 12 12 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 4 4 5 5 5 5 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 5 6 4 9 4 9 7 11 7 11 3 9 3 9 7 10 7 10 8 12 8 12 3 11 3 11 0.0053 -179.9948 -179.9744 0.0252 -0.0095 179.9901 179.9792 -0.0179 0.0143 -179.9828 179.9999 0.0003 0.0 -179.9995 -179.9951 -0.0012 0.0047 179.9986 0.0 179.9939 -179.9939 0.0 -0.0097 179.9872 179.9964 -0.0067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 68 100 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 13 13 13 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= 1711 NPrTT= 8961 LenC2= 1669 LenP2D= 6492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 1.66D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01936 0.01992 0.02075 0.02100 0.02156 0.02211 0.02212 0.02213 0.02214 0.02227 0.14871 0.16000 0.16000 0.16046 0.17737 0.20610 0.22313 0.23889 0.24947 0.25025 0.35302 0.35397 0.35844 0.35982 0.39702 0.43142 0.45038 0.47438 0.48344 0.50168 0.52845 0.53544 0.61739 RFO step: Lambda=-2.90741874D-06. 1 2 0.00056347 0.00000033 0.00000025 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 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 2.64244 1.87080 2.51505 2.63682 2.63745 2.65722 2.67645 2.06459 2.66700 2.06224 2.64678 2.06706 2.05943 1.95093 2.09592 2.10816 2.07911 2.12786 2.04691 2.10842 2.10877 1.99615 2.17827 2.04632 2.09633 2.14054 2.12295 2.09950 2.06073 2.10080 1.99754 2.18485 0.00003 -3.14157 3.14148 -0.00012 0.00008 -3.14153 -3.14148 0.00011 -0.00008 3.14151 3.14156 -0.00002 -0.00002 3.14158 3.14157 0.00001 -0.00003 3.14159 0.00003 -3.14156 3.14159 0.00000 0.00003 -3.14157 -3.14157 0.00002 0.00004 -0.00024 0.00053 -0.00030 -0.00074 0.00012 -0.00028 -0.00012 -0.00025 0.00009 0.00050 -0.00015 -0.00007 -0.00012 -0.00007 -0.00010 0.00017 0.00008 0.00006 -0.00014 -0.00002 -0.00004 0.00007 0.00022 -0.00016 -0.00007 -0.00029 0.00009 0.00020 0.00005 0.00002 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00072 0.00013 0.00114 -0.00050 -0.00054 -0.00060 0.00013 -0.00025 -0.00029 -0.00021 -0.00007 0.00003 -0.00018 -0.00021 -0.00032 -0.00038 0.00070 -0.00003 -0.00032 0.00035 -0.00060 0.00021 0.00039 -0.00008 -0.00041 0.00050 -0.00016 0.00032 -0.00015 -0.00021 -0.00006 0.00026 0.00000 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00026 -0.00053 0.00039 -0.00037 -0.00129 0.00061 -0.00062 -0.00016 -0.00031 0.00042 0.00120 -0.00043 -0.00005 -0.00096 -0.00014 -0.00015 0.00028 0.00045 0.00021 -0.00066 0.00004 -0.00034 0.00030 0.00108 -0.00066 -0.00043 -0.00109 0.00008 0.00102 0.00035 0.00024 -0.00058 -0.00002 0.00000 0.00027 0.00029 -0.00019 -0.00017 -0.00026 -0.00028 0.00020 0.00019 0.00007 0.00005 0.00005 0.00003 0.00006 -0.00002 0.00008 0.00001 -0.00007 -0.00008 0.00001 0.00000 -0.00007 -0.00005 -0.00007 -0.00005 0.00045 -0.00039 0.00153 -0.00087 -0.00183 0.00001 -0.00049 -0.00042 -0.00060 0.00021 0.00113 -0.00040 -0.00023 -0.00117 -0.00045 -0.00053 0.00098 0.00042 -0.00011 -0.00030 -0.00056 -0.00013 0.00069 0.00100 -0.00107 0.00007 -0.00126 0.00040 0.00086 0.00014 0.00018 -0.00032 -0.00002 0.00000 0.00024 0.00026 -0.00018 -0.00016 -0.00024 -0.00025 0.00019 0.00017 0.00007 0.00005 0.00005 0.00002 0.00005 -0.00001 0.00007 0.00001 -0.00006 -0.00007 0.00001 0.00000 -0.00007 -0.00005 -0.00006 -0.00004 2.64290 1.87041 2.51658 2.63595 2.63562 2.65723 2.67596 2.06418 2.66641 2.06245 2.64791 2.06666 2.05920 1.94976 2.09546 2.10763 2.08009 2.12828 2.04680 2.10811 2.10821 1.99601 2.17896 2.04732 2.09526 2.14061 2.12169 2.09990 2.06160 2.10094 1.99771 2.18453 0.00001 -3.14158 -3.14146 0.00014 -0.00010 3.14150 3.14147 -0.00014 0.00010 -3.14150 -3.14156 0.00003 0.00003 -3.14158 -3.14156 -0.00001 0.00004 -3.14159 -0.00003 3.14155 -3.14159 0.00000 -0.00004 3.14157 3.14156 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000743 0.000174 0.001693 0.000564 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.531781e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 3 4 4 5 6 6 7 7 8 4 13 3 5 8 5 6 9 7 10 8 12 11 1.3983 0.99 1.3309 1.3953 1.3957 1.4061 1.4163 1.0925 1.4113 1.0913 1.4006 1.0938 1.0898 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 4 2 2 5 1 1 5 3 3 4 4 4 7 6 6 8 3 3 7 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 13 5 8 8 5 6 6 4 9 9 7 10 10 8 12 12 7 11 11 111.78 120.0872 120.7885 119.1242 121.9173 117.2793 120.8034 120.8238 114.3708 124.8055 117.2453 120.111 122.6438 121.6361 120.2926 118.0713 120.3672 114.4504 125.1824 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 13 13 2 2 8 8 2 2 5 5 1 1 6 6 1 1 5 5 4 4 10 10 6 6 12 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 4 4 5 5 5 5 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 5 6 4 9 4 9 7 11 7 11 3 9 3 9 7 10 7 10 8 12 8 12 3 11 3 0.0017 -179.999 -180.0066 -0.0071 0.0044 180.0039 180.0064 0.0066 -0.0047 -180.0045 -180.0018 -0.0012 -0.001 -180.0005 -180.0013 0.0005 -0.002 -180.0002 0.0016 180.0018 -180.0002 0.0 0.0017 180.0015 180.0015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 106.059 AuxInfo=1/0/N:7,6,8,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:13OO1NC3C3C3C3C3HHHHH/rB:;s2;s1;s3s4;s4;s6;s3s7;s5;s6;s8;s7;s1;/rC:;;;;;;;;;;;;; 0.000000 4.689606 0.000000 3.650951 1.273600 0.000000 1.359513 3.574903 2.413918 0.000000 2.383569 2.306204 1.381522 1.390985 0.000000 2.386562 4.061807 2.788207 1.390592 2.402433 0.000000 3.652409 3.574559 2.413967 2.407789 2.768887 1.390513 0.000000 4.128334 2.305617 1.381547 2.768870 2.380521 2.402402 1.391028 0.000000 2.698336 2.480605 2.078104 2.190943 1.080857 3.410598 3.847054 3.324822 0.000000 2.638461 5.148324 3.874727 2.154533 3.391501 1.086533 2.147273 3.386970 4.326518 0.000000 5.206014 2.487335 2.082843 3.846998 3.327809 3.407472 2.186064 1.080334 4.157370 4.316041 0.000000 4.535715 4.453919 3.394368 3.393902 3.854158 2.153205 1.085304 2.151980 4.931908 2.477023 2.539789 0.000000 0.972798 4.603291 3.764715 1.909611 2.387739 3.184988 4.317313 4.530353 2.283081 3.581060 5.575650 5.285553 0.000000 3.8445369 1.9228166 1.2817559 -9.94350 -9.93463 -9.91917 -1.04547 -1.01941 -0.83781 -0.73491 -0.72585 -0.62602 -0.59048 -0.54269 -0.48986 -0.46960 -0.43876 -0.42675 -0.40526 -0.37629 -0.37135 -0.36682 -0.33274 -0.29483 -0.23423 -0.20272 -0.19056 -0.07422 -0.05314 0.01597 0.06967 0.07744 0.11457 0.12683 0.14293 0.16290 0.17277 0.18094 0.21020 0.22979 0.24872 0.26809 0.28956 0.30478 0.31821 0.33192 0.34368 0.35924 0.36902 0.37823 0.40193 0.40560 0.41570 0.43943 0.49180 0.55697 0.58948 0.59479 0.60005 0.60248 0.61444 0.65916 0.68535 0.72978 0.81261 0.84103 0.85070 0.86424 0.89682 0.91188 0.94403 0.96660 1.03378 1.09647 1.15849 1.25892 1.31266 1.43220 1.65474 1.72107 22.26604 22.47554 22.57482 22.61332 22.71426 31.37773 41.49596 41.55382 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 O|O|O|O|O|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 -18.81955 -18.74333 -14.14341 -9.99602 -9.94839 -9.94350 -9.93463 -9.91917 -1.04547 -1.01941 -0.83781 -0.73491 -0.72585 -0.62602 -0.59048 -0.54269 -0.48986 -0.46960 -0.43876 -0.42675 -0.40526 -0.37629 -0.37135 -0.36682 -0.33274 -0.29483 -0.23423 -0.20272 -0.19056 -0.07422 -0.05314 0.01597 0.06967 0.07744 0.11457 0.12683 0.14293 0.16290 0.17277 0.18094 0.21020 0.22979 0.24872 0.26809 0.28956 0.30478 0.31821 0.33192 0.34368 0.35924 0.36902 0.37823 0.40193 0.40560 0.41570 0.43943 0.49180 0.55697 0.58948 0.59479 0.60005 0.60248 0.61444 0.65916 0.68535 0.72978 0.81261 0.84103 0.85070 0.86424 0.89682 0.91188 0.94403 0.96660 1.03378 1.09647 1.15849 1.25892 1.31266 1.43220 1.65474 1.72107 22.26604 22.47554 22.57482 22.61332 22.71426 31.37773 41.49596 41.55382 0.58055 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.01204 -0.12457 -0.02020 0.00824 -0.02890 -0.01283 0.02291 0.00932 0.01216 0.00392 0.00000 -0.00628 0.00341 0.00001 -0.02545 0.02727 -0.03635 0.00000 0.00000 0.00024 0.00000 0.00000 0.00000 0.05046 -0.00002 0.02146 0.01501 -0.01318 0.01255 0.00970 0.01141 -0.01101 0.01566 -0.03383 0.00000 -0.01387 -0.00519 0.00000 0.00000 -0.00386 -0.00607 0.00180 -0.00926 0.00001 0.00453 0.00000 0.00588 0.00013 0.01313 -0.01065 -0.00164 0.00013 0.00001 -0.00449 -0.00062 0.00000 0.01998 -0.00001 -0.02493 -0.00854 0.02609 0.00052 0.00623 -0.01322 0.01384 -0.01667 -0.03387 0.00236 0.00432 -0.00109 0.00480 0.00472 0.07630 0.12318 -0.00167 0.00218 0.00003 -0.00055 -0.00022 0.00057 -1.70945 0.27062 0.45925 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.01599 -0.16555 -0.02711 0.01107 -0.03874 -0.01725 0.03085 0.01275 0.01635 0.00529 0.00001 -0.00843 0.00462 0.00001 -0.03424 0.03685 -0.04899 0.00000 0.00000 0.00031 0.00000 0.00000 -0.00001 0.06794 -0.00003 0.02880 0.02032 -0.01760 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13225 0.85946 0.95016 0.88160 1.13184 1.03311 1.31637 0.35908 0.21179 0.51654 1.13262 0.85904 0.97130 0.96494 0.97854 1.22616 1.12882 0.26178 0.39955 0.41567 1.15937 0.83081 0.87705 0.58943 0.99005 1.02970 1.01640 0.01909 0.06345 0.34226 1.17437 0.81408 0.78036 0.25631 0.82303 0.94194 0.81003 -0.00909 -0.10166 0.19167 1.17418 0.81422 0.74805 0.47658 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0.000000 2.403467 4.177349 2.846459 1.416314 2.454157 0.000000 3.680433 3.645155 2.426134 2.414111 2.782889 1.411318 0.000000 4.193228 2.370836 1.395680 2.795159 2.406362 2.455039 1.400618 0.000000 2.784163 2.518238 2.097314 2.219152 1.092536 3.472389 3.872475 3.358793 0.000000 2.621759 5.268455 3.937612 2.178909 3.439967 1.091289 2.200975 3.454876 4.382384 0.000000 5.280401 2.532530 2.096356 3.882080 3.356867 3.470459 2.215484 1.089804 4.190713 4.399717 0.000000 4.575823 4.512798 3.402256 3.416999 3.876213 2.178463 1.093842 2.144784 4.964743 2.551854 2.544361 0.000000 0.989984 4.797851 3.912001 1.990642 2.524009 3.251977 4.402225 4.665085 2.438879 3.595892 5.721576 5.377162 0.000000 3.7792898 1.8349533 1.2352191 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= 90 90 90 90 90 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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= 1711 NPrTT= 8961 LenC2= 1668 LenP2D= 6447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 1.85D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 89 89 90 90 90 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -397.987871091963 -398.031462318222 -0.043591226258 -398.002460722757 0.029001595464 -397.771770996119 0.230689726638 -397.771701182170 0.000069813950 -397.814703082249 -0.043001900080 -398.066717062614 -0.252013980364 -398.142706308110 -0.075989245496 -398.147901102663 -0.005194794553 -398.168376808459 -0.020475705796 -398.169048421563 -0.000671613104 -398.169204749406 -0.000156327843 -398.169212169845 -0.000007420439 -398.169213343535 -0.000001173690 -398.169213764243 -0.000000420708 -398.169213847000 -0.000000082757 -398.169213849053 -0.000000002053 -398.169213849212 -0.000000000159 -398.169213849212 0.000000000000 -398.169213849 19 3.969748533263e+02 -1.634425332030e+03 4.877537417930e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341752. IVT= 43956 IEndB= 43956 NGot= 402653184 MDV= 394222669 LenX= 394222669 LenY= 394214128 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.79164839e-01 -2.83363353e-01 1.25015897e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 7 6 6 6 6 6 1 1 1 1 1 0.025627986 -0.001589729 -0.000003006 -0.050382315 0.031491426 0.000013592 0.032130927 -0.020945227 -0.000060003 -0.018522680 -0.001880960 0.000010612 -0.001449621 0.003398367 0.000021183 0.024417488 -0.019457029 -0.000003592 -0.007276455 0.002991394 -0.000002085 -0.003847279 -0.014300496 0.000021215 -0.001553130 0.008521223 -0.000001774 0.005395137 0.000289375 0.000001747 -0.007029153 -0.000850148 0.000002815 -0.001963527 -0.004710028 -0.000000765 0.004452621 0.017041831 0.000000060 0.050382315 0.014112567 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -398.176907872032 -398.176924010186 -0.000016138155 -398.176898005697 0.000026004489 -398.176938247782 -0.000040242085 -398.176946013003 -0.000007765222 -398.176946203892 -0.000000190888 -398.176946265911 -0.000000062019 -398.176946266528 -0.000000000617 -398.176946266625 -0.000000000097 -398.176946266639 -0.000000000015 -398.176946266642 -0.000000000003 -398.176946267 11 3.964263010551e+02 -1.621930271688e+03 4.819236830280e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341752. IVT= 43956 IEndB= 43956 NGot= 402653184 MDV= 394222669 LenX= 394222669 LenY= 394214128 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= 4095 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 O O O O O 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 -18.819570 -18.744068 -14.139867 -10.002240 -9.956977 -9.951836 -9.940509 -9.928709 -1.009394 -0.998057 -0.827017 -0.731250 -0.722506 -0.618842 -0.590303 -0.533982 -0.487196 -0.465905 -0.424871 -0.424281 -0.405417 -0.370245 -0.365697 -0.364556 -0.332881 -0.291372 -0.235219 -0.199131 -0.190626 -0.082187 -0.058334 0.008824 0.058970 0.064156 0.107994 0.122251 0.132570 0.136316 0.151809 0.175880 0.197145 0.223409 0.248618 0.260860 0.281570 0.305435 0.319062 0.323514 0.331511 0.354834 0.356266 0.377538 0.389166 0.402837 0.406554 0.428801 0.489553 0.537914 0.568938 0.592245 0.593204 0.598998 0.610099 0.656825 0.677795 0.726247 0.805851 0.833162 0.849949 0.863398 0.894695 0.908800 0.940223 0.970214 1.022509 1.088633 1.154413 1.245026 1.307350 1.420883 1.623405 1.704956 22.261432 22.457872 22.565593 22.601102 22.689134 31.375618 41.488883 41.532193 29.116798 29.119441 22.046771 15.957495 15.953838 15.954996 15.955875 15.955181 2.336394 2.583190 2.014801 1.945761 1.824234 1.696708 1.743612 1.741445 1.293290 1.532238 1.378163 1.355999 2.120259 1.594886 1.691814 1.686740 2.118071 1.354557 1.731782 2.411494 1.997318 1.958498 1.642707 1.558794 1.865669 1.985507 1.532914 1.537375 1.327098 2.435179 2.290445 1.353817 1.394684 1.388551 1.322815 1.432379 1.176707 1.324794 1.373049 1.429811 2.254156 2.524755 2.046870 1.467561 2.584670 1.519417 2.213095 2.060214 2.036315 2.791414 2.885199 2.139135 2.340111 2.099344 2.327770 2.651033 2.580015 2.592857 2.912521 2.580305 2.640827 2.755369 2.684849 2.881615 2.858441 2.796332 2.665794 2.754469 2.649554 2.790298 3.104166 3.379939 5.037262 5.123562 57.406729 57.404997 57.401369 57.395891 57.385800 80.071024 105.846136 105.847458 3.964263010551D+02 PT173.500S 2017-04-28T05:14:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C H H H H H -0.392213 -0.338419 0.082377 0.318965 -0.386441 -0.328246 -0.150092 -0.245627 0.277701 0.268217 0.285354 0.244243 0.364181 0.00000 -9.95184 -9.94051 -9.92871 -1.00939 -0.99806 -0.82702 -0.73125 -0.72251 -0.61884 -0.59030 -0.53398 -0.48720 -0.46590 -0.42487 -0.42428 -0.40542 -0.37024 -0.36570 -0.36456 -0.33288 -0.29137 -0.23522 -0.19913 -0.19063 -0.08219 -0.05833 0.00882 0.05897 0.06416 0.10799 0.12225 0.13257 0.13632 0.15181 0.17588 0.19714 0.22341 0.24862 0.26086 0.28157 0.30544 0.31906 0.32351 0.33151 0.35483 0.35627 0.37754 0.38917 0.40284 0.40655 0.42880 0.48955 0.53791 0.56894 0.59224 0.59320 0.59900 0.61010 0.65683 0.67780 0.72625 0.80585 0.83316 0.84995 0.86340 0.89469 0.90880 0.94022 0.97021 1.02251 1.08863 1.15441 1.24503 1.30735 1.42088 1.62340 1.70496 22.26143 22.45787 22.56559 22.60110 22.68913 31.37562 41.48888 41.53219 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 O|O|O|O|O|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 -18.81957 -18.74407 -14.13987 -10.00224 -9.95698 -9.95184 -9.94051 -9.92871 -1.00939 -0.99806 -0.82702 -0.73125 -0.72251 -0.61884 -0.59030 -0.53398 -0.48720 -0.46590 -0.42487 -0.42428 -0.40542 -0.37024 -0.36570 -0.36456 -0.33288 -0.29137 -0.23522 -0.19913 -0.19063 -0.08219 -0.05833 0.00882 0.05897 0.06416 0.10799 0.12225 0.13257 0.13632 0.15181 0.17588 0.19714 0.22341 0.24862 0.26086 0.28157 0.30544 0.31906 0.32351 0.33151 0.35483 0.35627 0.37754 0.38917 0.40284 0.40655 0.42880 0.48955 0.53791 0.56894 0.59224 0.59320 0.59900 0.61010 0.65683 0.67780 0.72625 0.80585 0.83316 0.84995 0.86340 0.89469 0.90880 0.94022 0.97021 1.02251 1.08863 1.15441 1.24503 1.30735 1.42088 1.62340 1.70496 22.26143 22.45787 22.56559 22.60110 22.68913 31.37562 41.48888 41.53219 0.58056 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.03525 -0.12141 -0.01994 0.01057 -0.02774 -0.01201 0.01977 0.00948 -0.01060 0.00436 -0.00001 -0.00653 -0.00214 0.02579 -0.02080 0.00000 -0.03967 0.00000 0.00000 0.00041 0.00000 0.00000 0.00000 0.05343 0.00001 0.01539 0.01484 -0.01515 0.01116 0.00111 0.01757 0.00615 0.01670 -0.02950 0.00000 -0.00075 -0.01283 0.00000 0.00000 -0.00458 -0.00308 -0.00866 -0.00660 0.00000 0.00005 0.00000 -0.00549 -0.00319 0.01344 -0.01302 -0.00406 -0.00214 0.00366 0.00000 -0.00136 0.00000 0.01646 0.00000 -0.02677 0.01018 0.01932 0.01398 0.00290 -0.01437 0.01250 0.00742 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13231 0.85943 0.95030 0.89712 1.10559 1.03194 1.31701 0.36856 0.23044 0.52622 1.13275 0.85895 0.97874 0.97167 0.94171 1.21002 1.13534 0.27156 0.41392 0.43365 1.15945 0.83080 0.87327 0.63152 0.97538 1.01505 1.00749 0.03538 0.06340 0.35086 1.17447 0.81411 0.77873 0.30460 0.80615 0.92331 0.80307 -0.02081 -0.09114 0.20187 1.17424 0.81425 0.74867 0.48870 0.82915 0.92983 0.87492 0.07628 0.16813 0.24450 1.17431 0.81425 0.75075 0.50754 0.94122 0.89218 0.80267 0.11719 0.05354 0.25327 1.17440 0.81421 0.75935 0.50071 0.90972 0.95402 0.75085 -0.09899 0.13928 0.24156 1.17433 0.81427 0.76152 0.46631 0.97578 0.79506 0.83546 0.13648 0.04598 0.22127 0.50560 0.21784 0.50881 0.22166 0.50780 0.20930 0.51176 0.25037 0.48175 0.15379 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C H H H H H -0.418914 -0.348292 0.057400 0.305657 -0.348678 -0.306928 -0.145112 -0.226457 0.276557 0.269534 0.282897 0.237871 0.364464 0.00000 1.08367466e+00 -3.14209104e-01 -6.35295269e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7544 -0.7986 0.0000 2.8679 -55.6722 -35.5473 -48.8414 8.8551 0.0004 0.0003 -8.9852 11.1397 -2.1544 8.8551 0.0004 0.0003 11.5279 6.0072 0.0042 17.9564 -12.5996 0.0011 -1.5463 2.8594 0.0016 0.0008 -760.1983 -318.6608 -49.1542 41.1057 0.0002 35.9071 -0.0027 -0.0012 -0.0058 -148.6931 -125.2216 -81.1555 -0.0002 0.0010 -1.5680 0 -398.1769463 8.27E-9 3.747E-4 -6.6802932,8.2820711,-1.6017779,6.5835407,0.0003118,0.0002334 C01 [X(C5H5N1O2)] 1.0836747 -0.3142091 -0.0000064 @ 0.000102648 0.000204258 0.000001132 -0.000460105 0.000271023 -0.000008210 0.000850945 -0.000930995 0.000022452 0.000286888 -0.000268867 -0.000003653 -0.000381024 0.000071319 -0.000005796 -0.000655340 0.000387821 0.000001934 0.000579870 -0.000703457 -0.000001486 -0.000481419 0.001216066 -0.000006110 -0.000038571 -0.000124784 0.000000180 0.000096897 -0.000011656 -0.000000143 0.000079937 -0.000010316 -0.000000313 0.000055204 0.000147315 0.000000284 -0.000035932 -0.000247726 -0.000000272 106.059 AuxInfo=1/0/N:7,6,8,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:13OO1NC3C3C3C3C3HHHHH/rB:;s2;s1;s3s4;s4;s6;s3s7;s5;s6;s8;s7;s1;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000023069 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H5NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 106.059 0 1 AuxInfo=1/0/N:7,6,8,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:13OO1NC3C3C3C3C3HHHHH/rB:;s2;s1;s3s4;s4;s6;s3s7;s5;s6;s8;s7;s1;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32670.inp" -scrdir="/scratch/" chk=000023069-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 000023069 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 14 12 12 12 12 12 1 1 1 1 1 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 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 (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| 0.001246 0.000379 0.001721 0.000753 0.000450 0.000300 0.001800 0.001200 NO NO YES YES -3.397101e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 345.4033480235 90 212 90 29 29 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:7,6,8,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:13OO1NC3C3C3C3C3HHHHH/rB:;s2;s1;s3s4;s4;s6;s3s7;s5;s6;s8;s7;s1;/rC:;;;;;;;;;;;;; 0.000000 4.813919 0.000000 3.724362 1.330909 0.000000 1.398321 3.648397 2.436171 0.000000 2.451859 2.362260 1.395344 1.406141 0.000000 2.403466 4.177349 2.846459 1.416314 2.454156 0.000000 3.680433 3.645155 2.426134 2.414111 2.782888 1.411318 0.000000 4.193227 2.370836 1.395680 2.795159 2.406361 2.455038 1.400618 0.000000 2.784163 2.518238 2.097314 2.219151 1.092536 3.472389 3.872474 3.358793 0.000000 2.621759 5.268456 3.937613 2.178910 3.439968 1.091289 2.200975 3.454877 4.382384 0.000000 5.280401 2.532530 2.096356 3.882081 3.356866 3.470459 2.215484 1.089805 4.190713 4.399718 0.000000 4.575824 4.512798 3.402257 3.416999 3.876213 2.178464 1.093842 2.144784 4.964743 2.551854 2.544361 0.000000 0.989985 4.797851 3.912002 1.990642 2.524010 3.251977 4.402224 4.665084 2.438878 3.595893 5.721576 5.377163 0.000000 C5H5NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:7,6,8,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:13OO1NC3C3C3C3C3HHHHH/rB:;s2;s1;s3s4;s4;s6;s3s7;s5;s6;s8;s7;s1;/rC:;;;;;;;;;;;;; 3.7792912 1.8349530 1.2352191 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= 1711 NPrTT= 8961 LenC2= 1668 LenP2D= 6447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 1.85D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 89 90 90 90 90 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -397.994910164107 -398.022544418426 -0.027634254319 -397.976645225557 0.045899192869 -397.699557867678 0.277087357880 -397.699559038622 -0.000001170945 -397.738936063561 -0.039377024939 -398.031322244263 -0.292386180701 -398.128648474095 -0.097326229833 -398.144060206972 -0.015411732876 -398.175266375789 -0.031206168818 -398.176572395934 -0.001306020145 -398.176945148558 -0.000372752624 -398.176958948628 -0.000013800070 -398.176960083943 -0.000001135315 -398.176960537924 -0.000000453981 -398.176960647006 -0.000000109082 -398.176960651687 -0.000000004680 -398.176960652316 -0.000000000629 -398.176960652347 -0.000000000031 -398.176960652 19 3.964262667955e+02 -1.621930267644e+03 4.819236921721e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9341900. IVT= 44104 IEndB= 44104 NGot= 402653184 MDV= 394222521 LenX= 394222521 LenY= 394213980 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= 4095 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 402652960 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9329079. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.21D-15 2.38D-09 XBig12= 4.28D+02 1.70D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.21D-15 2.38D-09 XBig12= 2.44D+02 3.82D+00. 39 vectors produced by pass 2 Test12= 4.21D-15 2.38D-09 XBig12= 2.02D+00 2.40D-01. 39 vectors produced by pass 3 Test12= 4.21D-15 2.38D-09 XBig12= 1.72D-03 5.81D-03. 29 vectors produced by pass 4 Test12= 4.21D-15 2.38D-09 XBig12= 2.01D-07 5.60D-05. 5 vectors produced by pass 5 Test12= 4.21D-15 2.38D-09 XBig12= 1.91D-11 6.74D-07. 1 vectors produced by pass 6 Test12= 4.21D-15 2.38D-09 XBig12= 2.49D-15 8.29D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 191 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.687 -5.800 82.058 0.000 -0.002 26.958 267.614 -55.219 190.442 0.003 -0.005 37.332 (Enter /mnt/data/applications/G09/g09/l716.exe) PT196.900S 2017-04-28T05:15:11.000+02:00 -18.81957 -18.74407 -14.13987 -10.00224 -9.95698 -9.95184 -9.94051 -9.92871 -1.00939 -0.99806 -0.82702 -0.73125 -0.72250 -0.61884 -0.59030 -0.53398 -0.48720 -0.46590 -0.42487 -0.42428 -0.40542 -0.37024 -0.36570 -0.36456 -0.33288 -0.29137 -0.23522 -0.19913 -0.19063 -0.08219 -0.05833 0.00883 0.05897 0.06415 0.10799 0.12225 0.13257 0.13632 0.15181 0.17588 0.19715 0.22341 0.24862 0.26086 0.28157 0.30544 0.31906 0.32352 0.33152 0.35484 0.35627 0.37754 0.38917 0.40284 0.40656 0.42880 0.48955 0.53791 0.56894 0.59226 0.59322 0.59900 0.61010 0.65683 0.67779 0.72625 0.80586 0.83317 0.84995 0.86340 0.89468 0.90880 0.94022 0.97022 1.02251 1.08863 1.15441 1.24502 1.30735 1.42088 1.62340 1.70496 22.26143 22.45787 22.56559 22.60110 22.68913 31.37562 41.48889 41.53220 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C H H H H H -0.418909 -0.348287 0.057335 0.305641 -0.348605 -0.306939 -0.145168 -0.226379 0.276553 0.269536 0.282885 0.237880 0.364458 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O N C C C C C -0.054451 -0.348287 0.057335 0.305641 -0.072053 -0.037403 0.092711 0.056506 0.00000 -1.06886670e+00 3.61400034e-01 -5.73533883e-06 9.66869660e+01 -5.79961608e+00 8.20579670e+01 3.76851025e-04 -1.74842981e-03 2.69581567e+01 -0.9425 0.0006 0.0009 0.0011 12.2456 14.6191 204.1819 224.8526 331.3076 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 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 204.1819 224.8522 331.3075 373.8277 447.1537 491.2949 516.5888 536.6797 603.4722 661.9339 742.1240 765.6222 811.9983 849.7642 953.0533 959.9594 992.6305 1073.9184 1138.2548 1159.1150 1186.0037 1289.0101 1293.2036 1315.4883 1439.4621 1476.4721 1564.3085 1610.1622 3166.2015 3185.3661 3200.1611 3220.9969 3578.0138 5.7492 4.3443 5.9248 1.1370 2.8144 4.8343 7.5812 8.6319 4.7912 2.0135 7.9489 1.3075 1.8545 1.4427 1.2962 2.8562 6.1872 1.5819 1.6939 1.1559 1.7095 5.6790 3.8570 1.3841 2.2947 3.3779 5.6183 6.0719 1.0897 1.0931 1.0954 1.0971 1.0662 0.1412 0.1294 0.3832 0.0936 0.3315 0.6875 1.1920 1.4648 1.0280 0.5198 2.5793 0.4516 0.7204 0.6138 0.6937 1.5508 3.5919 1.0749 1.2931 0.9150 1.4168 5.5595 3.8005 1.4112 2.8013 4.3386 8.1003 9.2750 6.4364 6.5345 6.6097 6.7061 8.0423 5.2552 1.8029 18.3633 150.0708 18.2428 1.6448 7.7261 5.6899 0.0649 33.8832 4.1601 29.7405 86.2963 0.9420 0.6252 16.7772 12.2224 21.1537 277.9064 10.2614 18.2712 1.0596 40.9650 22.3100 23.8435 56.4715 92.6685 90.6822 6.9894 0.8942 0.2472 0.4796 47.6813 8 8 7 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.08 0.00 0.00 0.35 0.00 0.00 -0.12 0.00 0.00 -0.05 0.00 0.00 -0.35 0.00 0.00 0.24 0.00 0.00 0.00 0.00 0.00 -0.25 0.00 0.00 -0.44 0.00 0.00 0.57 0.00 0.00 -0.28 0.00 0.00 0.07 0.00 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