Gaussian 09 GINC-KIMIK2070 CBGUSER 000136500 EM64L-G09RevD.01 10-Jul-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 94.11449999999999 0 1 AuxInfo=1/0/N:4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.2/rA:11SN2C3CC3C3HHHHH/rB:s1;s1;s3;s3;s2s5;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29431.inp" -scrdir="/scratch/" chk=000136500.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 000136500 1 2 3 4 5 6 7 8 9 10 11 32 14 12 12 12 12 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 3 3 4 4 4 5 5 6 2 3 6 4 5 7 8 9 6 10 11 1.6621 1.7128 1.331 1.4745 1.3781 1.0949 1.0952 1.095 1.4243 1.0819 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 4 3 3 3 7 7 8 3 3 6 2 2 5 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 3 6 4 5 5 7 8 9 8 9 9 6 10 10 5 11 11 96.0501 108.0423 121.047 108.5815 130.3714 110.9953 111.019 110.983 107.6295 108.4372 107.6352 110.0869 124.611 125.3022 117.2391 117.1972 125.5637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 1 1 1 1 1 5 5 5 1 1 4 4 3 3 10 10 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 2 3 3 6 6 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 4 5 5 11 7 8 9 7 8 9 6 10 6 10 2 11 2 11 0.0052 179.9431 -0.0056 -0.0036 -179.9994 60.29 179.9585 -60.3738 -119.7739 -0.1053 119.5624 0.0042 179.983 -179.938 0.0407 -0.0005 179.9949 -179.9791 0.0163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 57 100 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 11 11 11 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= 1275 NPrTT= 6245 LenC2= 1256 LenP2D= 4688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 2.53D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01103 0.01571 0.01884 0.01979 0.02112 0.02234 0.07328 0.07465 0.11051 0.15258 0.16000 0.16057 0.16133 0.16244 0.18407 0.25607 0.26402 0.33638 0.34228 0.34245 0.34796 0.35928 0.36020 0.36851 0.45908 0.52053 0.67228 RFO step: Lambda=-1.57796241D-06. 1 2 0.00048635 0.00000024 0.00000051 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3.43760 3.41745 2.54715 2.83978 2.62463 2.08897 2.08471 2.08898 2.72539 2.06280 2.06823 1.62305 1.86103 2.12565 1.89877 2.25876 1.94767 1.92452 1.94762 1.88371 1.87394 1.88370 1.96600 2.15609 2.16109 2.07593 2.03188 2.17538 0.00011 3.14143 -0.00012 -0.00008 3.14151 1.04730 3.14061 -1.04931 -2.09435 -0.00104 2.09223 0.00009 -3.14154 -3.14145 0.00010 -0.00001 3.14159 -3.14156 0.00004 0.00004 -0.00057 0.00043 0.00026 0.00031 0.00009 0.00006 0.00009 0.00015 0.00001 0.00005 0.00009 -0.00001 0.00001 0.00020 -0.00021 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00014 0.00005 0.00009 -0.00014 0.00009 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00033 -0.00231 0.00017 -0.00007 0.00025 0.00014 0.00016 0.00014 0.00010 0.00011 0.00004 -0.00019 -0.00017 -0.00102 0.00126 -0.00024 -0.00015 0.00035 -0.00016 -0.00014 0.00022 -0.00013 -0.00110 0.00062 0.00049 0.00021 0.00028 -0.00049 0.00007 -0.00005 -0.00008 -0.00005 -0.00005 0.00004 0.00001 -0.00002 0.00008 0.00005 0.00002 0.00007 0.00005 0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00007 -0.00114 0.00046 0.00082 0.00039 0.00009 -0.00002 0.00009 0.00034 -0.00020 0.00007 0.00051 -0.00014 0.00075 -0.00018 -0.00057 0.00022 -0.00018 0.00021 -0.00003 -0.00019 -0.00003 0.00024 -0.00028 0.00003 -0.00043 0.00001 0.00041 -0.00043 0.00027 0.00045 0.00032 0.00025 0.00018 0.00016 0.00013 -0.00004 -0.00006 -0.00009 -0.00035 -0.00022 -0.00015 -0.00002 0.00002 0.00010 -0.00011 -0.00004 0.00026 -0.00344 0.00063 0.00075 0.00063 0.00023 0.00014 0.00022 0.00045 -0.00009 0.00012 0.00032 -0.00031 -0.00027 0.00108 -0.00080 0.00007 0.00017 0.00005 -0.00017 0.00002 -0.00017 -0.00086 0.00034 0.00052 -0.00022 0.00029 -0.00007 -0.00036 0.00022 0.00037 0.00027 0.00020 0.00023 0.00017 0.00011 0.00004 -0.00001 -0.00007 -0.00029 -0.00017 -0.00012 0.00000 0.00001 0.00008 -0.00011 -0.00004 3.43787 3.41401 2.54777 2.84053 2.62526 2.08920 2.08485 2.08921 2.72584 2.06271 2.06835 1.62337 1.86071 2.12538 1.89984 2.25796 1.94774 1.92469 1.94768 1.88354 1.87397 1.88353 1.96514 2.15643 2.16161 2.07571 2.03217 2.17531 -0.00025 -3.14153 0.00025 0.00019 -3.14147 1.04752 3.14078 -1.04920 -2.09431 -0.00105 2.09216 -0.00019 3.14147 -3.14157 0.00010 0.00000 -3.14152 3.14151 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000568 0.000136 0.001955 0.000486 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.542838e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 3 3 4 4 4 5 5 6 2 3 6 4 5 7 8 9 6 10 11 1.8191 1.8084 1.3479 1.5027 1.3889 1.1054 1.1032 1.1054 1.4422 1.0916 1.0945 -DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 2 1 1 1 4 3 3 3 7 7 8 3 3 6 2 2 5 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 3 6 4 5 5 7 8 9 8 9 9 6 10 10 5 11 11 92.994 106.629 121.7909 108.7915 129.4177 111.593 110.2671 111.5906 107.9285 107.369 107.928 112.6435 123.535 123.8215 118.9421 116.418 124.6399 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3 2 2 1 1 1 1 1 5 5 5 1 1 4 4 3 3 10 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 2 3 3 6 6 4 4 4 4 4 4 5 5 5 5 6 6 6 6 4 5 5 11 7 8 9 7 8 9 6 10 6 10 2 11 2 0.0061 -180.0092 -0.0067 -0.0043 -180.0046 60.0057 179.9436 -60.1208 -119.9975 -0.0596 119.8761 0.0054 180.003 -179.9918 0.0058 -0.0007 -180.0004 180.0017 -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 94.11449999999999 AuxInfo=1/0/N:4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.2/rA:11SN2C3CC3C3HHHHH/rB:s1;s1;s3;s3;s2s5;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;; 0.000000 1.662128 0.000000 1.712785 2.509265 0.000000 2.777233 3.939345 1.474550 0.000000 2.517370 2.352782 1.378117 2.589604 0.000000 2.429941 1.331000 2.296977 3.744710 1.424302 0.000000 3.045489 4.356254 2.128394 1.094915 3.290610 4.323701 0.000000 3.710184 4.617176 2.128920 1.095220 2.760180 4.122458 1.767685 0.000000 3.045974 4.355667 2.128331 1.095030 3.289505 4.322574 1.776602 1.767843 0.000000 3.572555 3.367248 2.182502 2.956932 1.081857 2.231587 3.702063 2.701711 3.700498 0.000000 3.455353 2.063259 3.333213 4.743047 2.233846 1.081498 5.337351 4.993000 5.335916 2.678504 0.000000 5.6386252 3.1699624 2.0554351 -9.91330 -7.73892 -5.76120 -5.75476 -5.74999 -0.91520 -0.75479 -0.69730 -0.65638 -0.53012 -0.51099 -0.45513 -0.40695 -0.39555 -0.37771 -0.35922 -0.35307 -0.31601 -0.24109 -0.23610 -0.23591 -0.05949 0.00127 0.01530 0.07287 0.09140 0.11723 0.13923 0.15213 0.16449 0.17797 0.19972 0.22043 0.23507 0.28977 0.29364 0.30181 0.34690 0.37439 0.37479 0.39214 0.39907 0.40487 0.47017 0.48212 0.52290 0.53263 0.55639 0.57119 0.60235 0.64587 0.70076 0.72911 0.79391 0.84835 0.91289 0.92844 1.05385 1.07022 1.11980 1.21956 1.23870 1.38856 5.06151 5.10522 5.18330 7.32934 22.34289 22.50649 22.61696 22.69880 31.46438 191.57949 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 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 -88.13326 -14.01372 -9.94369 -9.93545 -9.91436 -9.91330 -7.73892 -5.76120 -5.75476 -5.74999 -0.91520 -0.75479 -0.69730 -0.65638 -0.53012 -0.51099 -0.45513 -0.40695 -0.39555 -0.37771 -0.35922 -0.35307 -0.31601 -0.24109 -0.23610 -0.23591 -0.05949 0.00127 0.01530 0.07287 0.09140 0.11723 0.13923 0.15213 0.16449 0.17797 0.19972 0.22043 0.23507 0.28977 0.29364 0.30181 0.34690 0.37439 0.37479 0.39214 0.39907 0.40487 0.47017 0.48212 0.52290 0.53263 0.55639 0.57119 0.60235 0.64587 0.70076 0.72911 0.79391 0.84835 0.91289 0.92844 1.05385 1.07022 1.11980 1.21956 1.23870 1.38856 5.06151 5.10522 5.18330 7.32934 22.34289 22.50649 22.61696 22.69880 31.46438 191.57949 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11459 -0.00034 -0.00195 0.00000 0.01584 0.00745 0.02064 -0.00944 0.00568 -0.01270 -0.00473 0.00000 -0.00417 0.00744 -0.00001 -0.00284 0.00960 0.00000 -0.00034 0.00504 0.00000 -0.00486 0.00000 -0.01411 -0.00416 0.00166 -0.00136 0.00161 0.00001 -0.00750 0.00188 0.00623 0.00000 -0.00066 -0.00001 0.00385 0.00676 -0.00014 -0.00565 -0.00001 -0.00595 -0.00250 -0.00118 -0.00904 0.00151 0.00002 -0.01043 -0.00002 0.00014 0.00815 -0.00486 0.00084 -0.02002 0.00321 0.00621 0.00421 0.00000 -0.00043 0.00396 0.00431 -0.00390 -0.00116 0.00000 0.00325 -0.00098 0.10873 -0.00106 0.00027 -0.00024 0.00029 -0.00039 -1.52057 0.67074 0.00001 0.00002 0.00001 0.00001 0.00001 -0.32334 -0.00098 -0.00556 0.00000 0.04724 0.02228 0.06185 -0.02833 0.01711 -0.03824 -0.01423 0.00001 -0.01258 0.02249 -0.00002 -0.00854 0.02909 0.00001 -0.00103 0.01524 -0.00001 -0.01456 0.00001 -0.04310 -0.01290 0.00488 -0.00435 0.00455 0.00002 -0.02317 0.00572 0.01842 -0.00001 -0.00170 -0.00003 0.01111 0.01979 -0.00039 -0.01583 -0.00002 -0.01748 -0.00739 -0.00323 -0.02669 0.00419 0.00005 -0.02957 -0.00006 0.00034 0.02344 -0.01347 0.00217 -0.05671 0.00901 0.01747 0.01177 -0.00001 -0.00151 0.01134 0.01267 -0.01156 -0.00348 0.00000 0.01219 -0.00391 0.44343 -0.00327 0.00076 -0.00079 0.00082 -0.00084 1.82541 0.01365 -0.00009 -0.00021 -0.00011 -0.00008 -0.00013 0.53999 0.00180 0.00986 0.00000 -0.10389 -0.04958 -0.13881 0.06396 -0.03920 0.08773 0.03260 -0.00003 0.02901 -0.05229 0.00005 0.01956 -0.06860 -0.00002 0.00240 -0.03567 0.00003 0.03301 -0.00002 0.10491 0.03314 -0.01011 0.01247 -0.00764 -0.00005 0.05899 -0.01377 -0.03911 0.00002 0.00121 0.00007 -0.02106 -0.04027 0.00063 0.02545 0.00004 0.03634 0.01576 0.00432 0.05658 -0.00605 -0.00008 0.05048 0.00010 0.00004 -0.04333 0.01998 -0.00151 0.09625 -0.01437 -0.02834 -0.01833 0.00002 0.00546 -0.02036 -0.02634 0.02456 0.00799 0.00002 -0.05563 0.02031 -2.53533 0.02618 -0.00560 0.00667 -0.00604 0.00702 -1.31839 -0.00470 0.00017 0.00049 0.00027 0.00021 0.00034 0.57063 0.00146 0.00970 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0.00007 -0.00023 0.00003 0.00000 0.01287 0.03484 -0.07446 -0.04069 -0.09556 -0.10026 -0.14891 0.00003 0.16281 0.12355 -0.00003 -0.03930 -0.09396 0.00001 -0.00214 0.03161 -0.00002 -0.06109 -0.00007 0.06652 0.04468 -0.05514 -0.01566 0.00033 0.00000 -0.01065 -0.13666 -0.06537 0.00006 0.06612 -0.00051 0.15884 0.05841 0.00197 0.09001 0.00047 -0.03586 0.11341 0.08418 -0.07009 0.03159 0.00009 -0.06799 -0.00011 -0.00497 0.02390 -0.05537 -0.02590 0.13483 -0.10692 -0.01449 0.33266 -0.00079 -0.06738 -0.42342 -0.55819 -1.13716 -0.81701 0.00000 -0.00254 0.03261 -0.00781 0.02913 0.00129 -0.00187 -0.00874 -0.00762 -0.00133 -0.00021 -0.00031 0.00174 0.00111 0.00035 0.00082 -0.00280 0.00119 -0.00138 0.00000 0.02122 -0.02414 0.00472 -0.00313 -0.04021 -0.04440 -0.03806 -0.00001 0.08906 0.08787 0.00005 -0.00849 -0.10091 0.00005 -0.01036 0.15390 -0.00001 -0.01769 -0.00007 0.11703 0.06587 -0.26260 -0.43155 -0.52407 -0.00180 -0.49698 -1.05620 -0.59541 0.00037 0.58599 -0.00603 1.86466 1.69031 0.03416 1.46175 0.00608 -0.39405 2.32336 0.53050 -0.91974 0.64751 -0.00192 1.16808 0.00308 -1.37769 2.58472 0.82818 -0.84078 0.84486 0.42329 -0.13416 -1.34251 0.00428 0.59226 1.02038 1.43744 3.75775 2.65363 0.00011 0.12179 -0.14907 0.21807 -0.10058 0.00352 -0.01731 0.03034 0.04392 0.04563 -0.00003 -0.00038 -0.00007 -0.00039 -0.00039 -0.00012 -0.00041 0.00015 0.00007 0.00000 0.02899 -0.02459 -0.06709 0.02180 0.13897 -0.07857 -0.11726 0.00003 -0.15470 -0.03281 0.00011 0.14236 -0.08271 0.00005 -0.00548 0.08151 0.00000 0.06534 0.00003 0.03594 0.06233 -0.01577 0.02274 -0.08278 -0.00029 0.01742 -0.06823 0.06087 -0.00006 0.15451 -0.00061 0.06636 -0.10958 -0.00131 -0.04855 0.00002 0.06567 -0.03317 0.07854 -0.12557 -0.01391 0.00024 -0.14796 -0.00033 0.03487 0.07564 -0.01376 -0.03011 -0.00689 0.05963 0.15497 -0.09702 -0.00105 -0.04262 -1.24635 0.07718 -0.10070 0.91910 0.00000 -0.00587 -0.02461 0.03459 0.02538 0.02120 0.00399 0.00561 0.02153 0.00649 0.00017 0.00236 0.00038 0.00144 0.00100 0.00120 0.00236 -0.00163 -0.00138 0.00000 -0.01957 0.01509 -0.01361 -0.02746 0.04693 -0.02815 -0.01822 0.00003 -0.09444 0.03099 0.00006 0.12393 -0.07886 0.00007 -0.00754 0.11181 0.00004 0.15879 -0.00002 0.29986 0.06182 -0.21608 -0.33026 -0.77040 -0.00318 -0.33207 -0.37133 0.69156 -0.00135 1.70728 -0.00466 -0.09124 -2.43245 -0.00506 -0.14088 -0.00022 0.77973 -0.70336 1.33820 -0.99006 -0.50772 0.00126 -1.17727 -0.00190 2.67920 0.41097 -0.11130 -1.80989 0.12399 0.02648 -0.36856 0.57458 0.00250 0.38403 3.29324 -0.26798 0.92869 -3.37508 0.00006 0.10785 0.23293 -0.18285 -0.08350 -0.04843 -0.05005 -0.02168 -0.14332 -0.03562 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74108 1.22729 0.97799 1.00729 1.10820 0.82145 1.78980 1.80098 1.80639 0.21146 0.20919 0.20895 0.60224 0.75001 0.81101 0.19297 0.47127 0.79486 1.16000 0.83006 0.90342 0.87766 1.00853 0.96670 0.89800 0.24224 0.13047 0.35171 1.17436 0.81405 0.76561 0.47973 0.93441 0.88480 0.80163 -0.05881 -0.01895 0.30375 1.17413 0.81436 0.72393 0.70493 0.86902 0.95060 0.94188 0.11420 0.24591 0.19543 1.17433 0.81418 0.75341 0.46582 0.89677 0.93730 0.81394 0.05454 0.15835 0.24458 1.17441 0.81419 0.77699 0.43614 0.95220 0.86568 0.78722 0.16198 0.05816 0.21535 0.50976 0.24392 0.51050 0.24698 0.50970 0.24396 0.51352 0.21664 0.51623 0.21707 3.0225 -1.7061 -0.0009 3.4708 -42.5574 -40.7443 -44.2541 3.6401 -0.0013 0.0015 -0.0388 1.7743 -1.7355 3.6401 -0.0013 0.0015 9.4022 -31.6647 -0.0041 -0.9633 -16.6332 0.0016 -0.3139 -5.8449 0.0015 -0.0019 -493.4191 -273.3560 -55.6709 23.8015 0.0121 -1.3048 -0.0020 -0.0085 -0.0078 -121.4946 -89.8877 -60.1289 0.0059 0.0104 2.1450 0 0 0 0 0 0 0 0 0 0 0 94.11449999999999 AuxInfo=1/0/N:4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.2/rA:11SN2C3CC3C3HHHHH/rB:s1;s1;s3;s3;s2s5;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;; 0.000000 1.819102 0.000000 1.808438 2.631203 0.000000 2.896913 4.103178 1.502749 0.000000 2.611066 2.403799 1.388896 2.614929 0.000000 2.555251 1.347891 2.356137 3.822348 1.442216 0.000000 3.167372 4.546899 2.168620 1.105434 3.332091 4.423954 0.000000 3.829787 4.745094 2.150298 1.103181 2.767056 4.164843 1.785997 0.000000 3.168206 4.547009 2.168596 1.105443 3.331461 4.423566 1.781454 1.785998 0.000000 3.674574 3.413849 2.189914 2.956814 1.091587 2.241447 3.717500 2.675231 3.716457 0.000000 3.600522 2.080230 3.393738 4.811202 2.252170 1.094462 5.431978 5.012411 5.431408 2.671919 0.000000 5.1705791 2.9705404 1.9094454 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= 78 78 78 78 78 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 1275 NPrTT= 6245 LenC2= 1251 LenP2D= 4639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 2.79D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 77 77 77 77 77 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -607.635735767562 -607.659647275197 -0.023911507635 -607.815870922362 -0.156223647165 -607.815637099768 0.000233822595 -607.829794748814 -0.014157649047 -607.830080759241 -0.000286010427 -607.830082965754 -0.000002206513 -607.830091438594 -0.000008472840 -607.830091936887 -0.000000498293 -607.830099401790 -0.000007464902 -607.830099449339 -0.000000047549 -607.830099413189 0.000000036150 -607.830099458045 -0.000000044856 -607.830099460658 -0.000000002613 -607.830099460706 -0.000000000048 -607.830099460727 -0.000000000020 -607.830099460726 0.000000000001 -607.830099461 17 6.063884825965e+02 -1.988772336127e+03 4.970590516512e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684197. IVT= 37760 IEndB= 37760 NGot= 402653184 MDV= 397867604 LenX= 397867604 LenY= 397861079 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18914559e+00 -6.71239027e-01 -3.64875843e-04 1 2 3 4 5 6 7 8 9 10 11 16 7 6 6 6 6 1 1 1 1 1 0.029642450 0.074616003 0.000013169 -0.053701544 -0.010497773 -0.000001832 0.018624217 -0.021895552 -0.000020957 0.010520880 -0.003819918 -0.000026443 0.000029316 -0.009044535 -0.000011286 -0.012220053 -0.022238344 -0.000000686 0.004502236 0.003962117 0.004418285 0.002259085 -0.004465903 -0.000001950 0.004479564 0.003907224 -0.004375066 0.001296603 -0.005083941 0.000006819 -0.005432755 -0.005439378 -0.000000053 0.074616003 0.018536745 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -607.844424860857 -607.844424997407 -0.000000136551 -607.844416936920 0.000008060488 -607.844439011934 -0.000022075014 -607.844439539811 -0.000000527877 -607.844439552638 -0.000000012827 -607.844439553733 -0.000000001095 -607.844439554096 -0.000000000363 -607.844439554115 -0.000000000018 -607.844439554115 0.000000000000 -607.844439554 10 6.057481344290e+02 -1.968487651721e+03 4.874022346217e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684197. IVT= 37760 IEndB= 37760 NGot= 402653184 MDV= 397867604 LenX= 397867604 LenY= 397861079 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= 3081 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 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 -88.129816 -14.028020 -9.957440 -9.944200 -9.921311 -9.920113 -7.730284 -5.752991 -5.747699 -5.741354 -0.871173 -0.744239 -0.680878 -0.653870 -0.524492 -0.500940 -0.450649 -0.397493 -0.394823 -0.372441 -0.353854 -0.343759 -0.313170 -0.242178 -0.239108 -0.232213 -0.072889 -0.040367 0.011418 0.032907 0.084176 0.111212 0.133181 0.143629 0.157999 0.168721 0.190141 0.218681 0.235827 0.283319 0.292933 0.296100 0.337544 0.372485 0.374548 0.391312 0.393801 0.394778 0.463783 0.477288 0.507678 0.530139 0.553566 0.575439 0.581925 0.635407 0.707148 0.724978 0.787970 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11 S N C C C C H H H H H 0.467589 -0.368796 -0.080584 -0.734387 -0.313211 -0.242313 0.246321 0.242525 0.246331 0.269832 0.266693 0.00000 -9.92011 -7.73028 -5.75299 -5.74770 -5.74135 -0.87117 -0.74424 -0.68088 -0.65387 -0.52449 -0.50094 -0.45065 -0.39749 -0.39482 -0.37244 -0.35385 -0.34376 -0.31317 -0.24218 -0.23911 -0.23221 -0.07289 -0.04037 0.01142 0.03291 0.08418 0.11121 0.13318 0.14363 0.15800 0.16872 0.19014 0.21868 0.23583 0.28332 0.29293 0.29610 0.33754 0.37248 0.37455 0.39131 0.39380 0.39478 0.46378 0.47729 0.50768 0.53014 0.55357 0.57544 0.58192 0.63541 0.70715 0.72498 0.78797 0.84891 0.90608 0.92632 1.04158 1.06382 1.10377 1.20598 1.23072 1.37591 5.07072 5.10098 5.15849 7.31946 22.32716 22.50088 22.60279 22.67778 31.44646 191.55837 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 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-0.02950 0.01075 -0.00002 0.00200 0.13540 -0.05957 0.00001 0.06135 -0.00015 0.15280 0.08337 0.05260 0.00007 0.00055 0.07705 0.11818 0.08752 -0.07102 -0.03193 0.00003 -0.07770 -0.00003 -0.00755 0.04132 -0.04136 -0.03604 0.10912 -0.13778 -0.00308 0.37009 -0.00026 -0.11973 -0.37646 -0.46726 -1.17738 -0.79514 0.00000 -0.00374 0.03674 -0.00495 0.02812 0.00056 -0.00130 -0.00892 -0.00750 -0.00084 -0.00021 -0.00046 0.00162 0.00102 0.00011 0.00083 -0.00283 0.00153 -0.00124 0.00000 0.01843 -0.02564 0.00505 -0.00062 0.00350 -0.07969 -0.05769 -0.00001 0.07434 0.08235 -0.02348 0.00005 -0.09262 0.15906 0.00008 0.00006 -0.00001 0.01138 0.00001 0.11352 0.06350 -0.35532 -0.43308 -0.54240 -0.00125 0.40447 1.03281 -0.56500 -0.00005 0.47464 -0.00160 1.72817 2.05220 0.45119 0.00002 0.00831 1.29492 1.98795 0.29181 -0.93958 -0.72554 -0.00043 1.05061 -0.00045 -1.49017 2.56088 0.50759 -1.01816 0.95719 0.55689 -0.09805 -1.34700 0.00137 0.71748 0.80789 1.05544 3.82959 2.64312 0.00000 0.12081 -0.19906 0.21484 -0.08988 0.00739 -0.02255 0.03554 0.05473 0.04515 -0.00003 -0.00036 -0.00008 -0.00039 -0.00038 -0.00012 -0.00040 0.00014 0.00008 0.00000 0.03701 -0.02596 -0.06354 0.01890 -0.16064 0.06351 -0.11895 -0.00002 -0.12783 -0.03271 0.15797 -0.00004 -0.06709 0.07609 0.00004 0.00003 -0.00001 0.07997 0.00001 0.03729 0.05566 -0.02218 0.03204 -0.08663 -0.00016 -0.01339 0.05729 0.07358 0.00001 0.14692 -0.00014 0.08455 -0.10204 -0.03195 -0.00016 -0.00011 -0.08478 0.01691 0.08512 -0.12307 0.03745 0.00007 -0.15396 -0.00002 0.06508 0.05843 0.00018 -0.05583 -0.02481 0.09682 0.20499 -0.04144 -0.00037 -0.14892 -1.23403 0.12606 -0.09916 0.88194 0.00000 -0.00931 -0.02494 0.03441 0.02508 0.01880 0.00307 0.00614 0.02159 0.00630 0.00015 0.00232 0.00021 0.00156 0.00109 0.00128 0.00213 -0.00154 -0.00155 0.00000 -0.02290 0.01402 -0.01836 -0.02468 -0.06013 0.02510 -0.03271 0.00000 -0.09197 0.02811 0.13229 -0.00003 -0.07377 0.10041 0.00004 0.00003 -0.00003 0.19527 0.00006 0.22779 0.08072 -0.27381 -0.25030 -0.92128 -0.00180 0.38728 0.39879 0.79435 0.00003 1.44074 -0.00081 0.06304 -2.17102 0.37651 0.00121 -0.00178 -1.14228 0.03283 1.44155 -0.69283 0.96928 0.00020 -0.87097 0.00155 2.46395 -0.17523 0.44780 -1.92965 0.28477 -0.20294 -0.57276 0.40118 0.00103 0.66443 3.12147 -0.53982 0.88947 -3.25892 0.00003 0.14965 0.21941 -0.16643 -0.08348 -0.05161 -0.05336 -0.02853 -0.14623 -0.03102 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74114 1.22720 0.97932 1.00674 1.10979 0.86532 1.78808 1.79780 1.80717 0.21218 0.21040 0.20950 0.57119 0.69849 0.81042 0.27260 0.51410 0.85232 1.16031 0.82980 0.92278 0.90886 0.93326 0.93504 0.88190 0.27511 0.12866 0.34581 1.17453 0.81407 0.76178 0.52372 0.91088 0.85246 0.77610 -0.05231 -0.00776 0.29084 1.17418 0.81438 0.72339 0.72303 0.85444 0.94472 0.93706 0.11785 0.23785 0.20428 1.17438 0.81420 0.75515 0.46787 0.88574 0.92867 0.81154 0.05428 0.13940 0.25324 1.17447 0.81420 0.77969 0.44447 0.93895 0.86731 0.76989 0.15316 0.03088 0.22412 0.50525 0.24859 0.50726 0.25311 0.50525 0.24857 0.50987 0.22983 0.50922 0.23068 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 S N C C C C H H H H H 0.326235 -0.321544 -0.044295 -0.731179 -0.284476 -0.197138 0.246161 0.239638 0.246189 0.260306 0.260105 0.00000 1.20520872e+00 -7.76314448e-01 -1.05614005e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0633 -1.9732 -0.0003 3.6438 -42.0370 -40.6016 -44.9466 3.9413 -0.0013 0.0001 0.4914 1.9268 -2.4182 3.9413 -0.0013 0.0001 14.1868 -36.3382 0.0182 -0.7505 -18.4169 0.0059 0.7522 -7.8684 0.0097 -0.0001 -519.8835 -297.1715 -57.1965 28.4019 0.0163 1.2868 0.0048 0.0112 0.0014 -128.1596 -94.8119 -65.2155 0.0016 0.0127 2.9416 0 -607.8444396 5.09E-9 2.536E-4 0.365313,1.4325348,-1.7978479,2.9302568,-0.000997,0.0000894 C01 [X(C4H5N1S1)] 1.2052087 -0.7763144 -0.0001056 @ 0.000394915 -0.000458133 -0.000010395 -0.000067648 0.000453339 0.000009102 -0.000601556 0.000899777 0.000006154 0.000147613 -0.000092508 0.000001139 0.000118785 -0.000435940 -0.000003404 -0.000095459 -0.000326734 -0.000001114 0.000048858 0.000033678 0.000073066 0.000026164 -0.000065216 -0.000000501 0.000047437 0.000033896 -0.000071740 0.000009820 -0.000000755 -0.000000494 -0.000028928 -0.000041404 -0.000001814 94.11449999999999 AuxInfo=1/0/N:4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.2/rA:11SN2C3CC3C3HHHHH/rB:s1;s1;s3;s3;s2s5;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000136500 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C4H5NS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 94.11449999999999 0 1 AuxInfo=1/0/N:4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.2/rA:11SN2C3CC3C3HHHHH/rB:s1;s1;s3;s3;s2s5;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13982.inp" -scrdir="/scratch/" chk=000136500-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 000136500 1 2 3 4 5 6 7 8 9 10 11 32 14 12 12 12 12 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 (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| 0.000887 0.000250 0.002100 0.000921 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.197714e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 267.4928316455 78 176 78 26 26 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 94.11449999999999 AuxInfo=1/0/N:4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.2/rA:11SN2C3CC3C3HHHHH/rB:s1;s1;s3;s3;s2s5;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;; 0.000000 1.819102 0.000000 1.808439 2.631203 0.000000 2.896914 4.103178 1.502750 0.000000 2.611066 2.403799 1.388896 2.614929 0.000000 2.555251 1.347892 2.356137 3.822348 1.442215 0.000000 3.167372 4.546898 2.168620 1.105434 3.332091 4.423954 0.000000 3.829787 4.745094 2.150298 1.103181 2.767055 4.164843 1.785998 0.000000 3.168207 4.547009 2.168597 1.105442 3.331461 4.423567 1.781454 1.785998 0.000000 3.674574 3.413849 2.189913 2.956814 1.091587 2.241447 3.717500 2.675230 3.716456 0.000000 3.600522 2.080230 3.393738 4.811202 2.252170 1.094462 5.431978 5.012410 5.431408 2.671919 0.000000 C4H5NS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 94.11449999999999 AuxInfo=1/0/N:4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.2/rA:11SN2C3CC3C3HHHHH/rB:s1;s1;s3;s3;s2s5;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;; 5.1705783 2.9705400 1.9094451 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= 1275 NPrTT= 6245 LenC2= 1251 LenP2D= 4639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 2.79D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 77 77 77 77 77 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -607.665203540333 -607.656889928823 0.008313611510 -607.825696532210 -0.168806603388 -607.825054435507 0.000642096703 -607.837449054993 -0.012394619485 -607.844061115713 -0.006612060720 -607.844369752673 -0.000308636960 -607.844384900026 -0.000015147354 -607.844385807494 -0.000000907468 -607.844429949038 -0.000044141543 -607.844429995374 -0.000000046336 -607.844429973587 0.000000021787 -607.844430004201 -0.000000030614 -607.844430012026 -0.000000007825 -607.844430012329 -0.000000000303 -607.844430012363 -0.000000000034 -607.844430012369 -0.000000000007 -607.844430012 17 6.057481510458e+02 -1.968487679162e+03 4.874022664586e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5684325. IVT= 37888 IEndB= 37888 NGot= 402653184 MDV= 397867476 LenX= 397867476 LenY= 397860951 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= 3081 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 402652992 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5654106. 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 3.76D-15 2.78D-09 XBig12= 1.74D+02 8.85D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.76D-15 2.78D-09 XBig12= 1.32D+02 3.19D+00. 33 vectors produced by pass 2 Test12= 3.76D-15 2.78D-09 XBig12= 4.72D-01 1.58D-01. 33 vectors produced by pass 3 Test12= 3.76D-15 2.78D-09 XBig12= 2.32D-04 3.15D-03. 22 vectors produced by pass 4 Test12= 3.76D-15 2.78D-09 XBig12= 3.54D-08 3.71D-05. 5 vectors produced by pass 5 Test12= 3.76D-15 2.78D-09 XBig12= 2.78D-12 2.84D-07. 2 vectors produced by pass 6 Test12= 3.76D-15 2.78D-09 XBig12= 5.69D-16 5.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 161 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.997 -3.762 71.618 0.005 0.000 30.958 169.309 -9.734 165.804 0.009 -0.001 45.437 (Enter /mnt/data/applications/G09/g09/l716.exe) PT117.800S 2017-07-10T18:29:35.000+02:00 -88.12982 -14.02802 -9.95744 -9.94420 -9.92131 -9.92011 -7.73028 -5.75299 -5.74770 -5.74135 -0.87117 -0.74424 -0.68088 -0.65387 -0.52449 -0.50094 -0.45065 -0.39749 -0.39482 -0.37244 -0.35385 -0.34376 -0.31317 -0.24218 -0.23911 -0.23221 -0.07289 -0.04036 0.01142 0.03291 0.08418 0.11121 0.13318 0.14363 0.15800 0.16872 0.19014 0.21868 0.23583 0.28332 0.29294 0.29610 0.33755 0.37249 0.37454 0.39131 0.39380 0.39479 0.46378 0.47728 0.50768 0.53014 0.55357 0.57544 0.58192 0.63540 0.70714 0.72498 0.78797 0.84891 0.90609 0.92632 1.04158 1.06382 1.10377 1.20598 1.23072 1.37591 5.07071 5.10098 5.15848 7.31945 22.32716 22.50089 22.60279 22.67779 31.44647 191.55837 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 S N C C C C H H H H H 0.326264 -0.321558 -0.044313 -0.731183 -0.284467 -0.197138 0.246160 0.239642 0.246189 0.260300 0.260105 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 S N C C C C 0.326264 -0.321558 -0.044313 0.000808 -0.024167 0.062967 0.00000 1.22742078e+00 7.40698448e-01 1.05806767e-04 7.89971991e+01 -3.76241627e+00 7.16181023e+01 4.58111354e-03 -4.81651882e-04 3.09575686e+01 -13.7367 -8.2389 -0.0029 -0.0028 -0.0023 10.7092 80.3029 223.0200 290.6321 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 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 80.0562 223.0176 290.6306 467.9023 510.8292 580.0982 594.4849 622.7275 810.0917 822.2119 895.4185 968.5403 1039.2657 1045.5382 1155.6391 1218.1717 1287.1818 1399.6008 1419.8334 1458.5084 1465.6646 1552.4415 2984.8884 3065.5020 3092.9457 3160.3071 3194.5442 1.0547 3.6362 3.1076 5.3234 7.1164 2.8874 8.7343 6.4923 6.5113 1.1838 1.4416 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