Gaussian 09 GINC-KIMIK2067 CBGUSER 000262028 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 173.08976099999995 0 1 AuxInfo=1/0/N:9,10,8,6,7,5,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,6.2,9.4,10.1/rA:20S1P4OON2NNC3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s5s6s7;s3;s4;s9;s9;s9;s10;s10;s10;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26578.inp" -scrdir="/scratch/" chk=000262028.chk nprocshared=4 mem=3GB #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 000262028 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 31 16 16 14 14 14 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 2 2 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 3 4 5 6 6 6 7 7 7 9 9 9 10 10 10 2 3 4 5 9 10 8 8 17 18 8 19 20 11 12 13 14 15 16 1.9027 1.6655 1.6705 1.7014 1.4457 1.4465 1.3137 1.4267 1.0138 1.0214 1.4093 1.0103 1.0234 1.0971 1.0997 1.0989 1.0993 1.0975 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 1 3 3 4 2 2 2 8 8 17 8 8 19 5 5 6 3 3 3 11 11 12 4 4 4 14 14 15 2 2 2 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 5 4 5 5 9 10 8 17 18 18 19 20 20 6 7 7 11 12 13 12 13 13 14 15 16 15 16 16 115.748 116.9161 116.3692 96.1369 105.6328 103.4195 115.3434 115.8291 128.2645 116.489 113.9441 111.3041 119.3362 118.8015 113.4162 117.1955 128.7482 114.0023 111.0394 102.195 111.5106 110.1054 111.6223 109.9825 111.2432 110.4978 102.5637 111.7349 110.001 110.4403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 17 17 18 18 19 19 20 20 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 7 3 3 3 4 4 4 5 5 5 9 9 9 10 10 10 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 8 8 8 11 12 13 14 15 16 6 7 5 7 5 7 5 6 5 6 -47.3714 -171.2434 82.9453 -47.7375 75.2588 -177.026 -146.5023 83.5412 -16.8804 -63.4601 179.157 61.7071 59.9437 -64.7711 177.4994 -164.6726 18.1803 -137.2968 40.2678 -5.58 171.9846 -160.9097 21.868 -14.8924 167.8853 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 84 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 18766 LenC2= 3678 LenP2D= 11827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.34D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00150 0.00291 0.00483 0.01283 0.01403 0.01504 0.01832 0.02369 0.03474 0.06541 0.10082 0.10205 0.10265 0.10647 0.10868 0.12169 0.13892 0.14882 0.15750 0.15898 0.16006 0.16023 0.16110 0.16135 0.16286 0.16481 0.16903 0.17422 0.20183 0.20956 0.22338 0.24994 0.25898 0.30172 0.30814 0.33733 0.33790 0.33800 0.33884 0.33977 0.34083 0.38726 0.39659 0.39944 0.41595 0.42887 0.43282 0.44388 0.45686 0.46050 0.47091 0.53818 0.97037 RFO step: Lambda=-1.76997020D-08. 1 2 0.00048606 0.00000019 0.00000015 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 3.91993 3.30055 3.35033 3.21068 2.78726 2.78820 2.51709 2.61528 1.92086 1.92165 2.60770 1.92244 1.94733 2.08795 2.08093 2.09097 2.09034 2.08529 2.08125 1.98118 2.00800 2.08230 1.69718 1.83669 1.81047 2.07403 2.05432 2.25341 2.13349 2.03561 2.08940 2.12611 2.03565 2.11072 2.04269 2.19594 2.04452 1.92481 1.83482 1.93435 1.92288 1.91795 1.92772 1.92296 1.91748 1.84826 1.92430 1.92246 1.92711 -0.59014 -2.70865 1.71723 -0.86570 1.23251 3.11191 -1.94575 2.08888 0.31567 -1.40147 2.80940 0.72639 0.83509 -1.28832 2.91367 2.98099 -0.16938 2.85022 -0.28337 -0.05351 3.09608 2.92777 -0.22260 -0.05841 3.07440 0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00007 0.00015 -0.00005 -0.00002 0.00006 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00003 0.00001 -0.00009 0.00001 0.00008 -0.00003 -0.00022 0.00002 0.00002 0.00004 -0.00006 0.00005 0.00006 -0.00006 0.00009 -0.00003 0.00000 0.00003 0.00003 -0.00001 -0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00061 0.00059 0.00060 0.00007 0.00011 0.00003 0.00053 0.00055 0.00056 -0.00035 -0.00037 -0.00037 0.00029 0.00029 0.00031 -0.00001 -0.00003 0.00018 0.00021 -0.00016 -0.00014 0.00014 0.00011 -0.00025 -0.00028 -0.00001 0.00006 0.00004 0.00003 -0.00009 -0.00003 0.00002 -0.00008 -0.00003 -0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00010 -0.00010 -0.00010 0.00010 0.00004 0.00005 -0.00004 -0.00012 0.00004 0.00001 0.00007 0.00001 -0.00009 0.00001 -0.00003 -0.00002 0.00005 0.00004 0.00004 0.00006 -0.00004 -0.00004 -0.00005 0.00003 0.00000 0.00002 -0.00001 -0.00006 0.00002 -0.00019 -0.00023 -0.00027 0.00010 0.00005 0.00013 -0.00078 -0.00076 -0.00069 -0.00063 -0.00062 -0.00061 -0.00078 -0.00079 -0.00083 0.00027 0.00031 0.00037 0.00033 -0.00017 -0.00020 -0.00026 -0.00022 0.00028 0.00032 -0.00002 0.00005 0.00011 0.00018 -0.00014 -0.00005 0.00009 -0.00005 -0.00003 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00010 -0.00007 -0.00009 0.00001 0.00005 0.00013 -0.00006 -0.00034 0.00006 0.00002 0.00011 -0.00005 -0.00004 0.00007 -0.00009 0.00007 0.00002 0.00004 0.00008 0.00009 -0.00005 -0.00007 -0.00008 0.00005 0.00001 0.00002 -0.00002 -0.00005 0.00000 0.00042 0.00036 0.00033 0.00017 0.00016 0.00015 -0.00026 -0.00021 -0.00013 -0.00098 -0.00099 -0.00098 -0.00049 -0.00050 -0.00052 0.00027 0.00028 0.00055 0.00054 -0.00033 -0.00034 -0.00013 -0.00011 0.00003 0.00004 3.91991 3.30060 3.35044 3.21086 2.78712 2.78815 2.51718 2.61523 1.92083 1.92163 2.60767 1.92244 1.94732 2.08796 2.08094 2.09099 2.09036 2.08529 2.08125 1.98119 2.00809 2.08223 1.69709 1.83669 1.81052 2.07416 2.05425 2.25308 2.13355 2.03563 2.08951 2.12606 2.03561 2.11079 2.04261 2.19601 2.04454 1.92484 1.83490 1.93444 1.92283 1.91788 1.92764 1.92301 1.91749 1.84827 1.92428 1.92241 1.92711 -0.58972 -2.70829 1.71755 -0.86553 1.23268 3.11206 -1.94600 2.08866 0.31554 -1.40245 2.80841 0.72540 0.83460 -1.28882 2.91315 2.98126 -0.16910 2.85078 -0.28284 -0.05384 3.09574 2.92764 -0.22272 -0.05839 3.07444 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.001895 0.000486 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.194965e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 3 4 5 6 6 6 7 7 7 9 9 9 10 10 10 2 3 4 5 9 10 8 8 17 18 8 19 20 11 12 13 14 15 16 2.0743 1.7466 1.7729 1.699 1.475 1.4755 1.332 1.3839 1.0165 1.0169 1.3799 1.0173 1.0305 1.1049 1.1012 1.1065 1.1062 1.1035 1.1013 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 1 3 3 4 2 2 2 8 8 17 8 8 19 5 5 6 3 3 3 11 11 12 4 4 4 14 14 15 2 2 2 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 5 4 5 5 9 10 8 17 18 18 19 20 20 6 7 7 11 12 13 12 13 13 14 15 16 15 16 16 113.5132 115.0497 119.3072 97.241 105.2343 103.7323 118.8331 117.7036 129.1111 122.2401 116.6316 119.7138 121.8172 116.6339 120.9354 117.0378 125.8183 117.1421 110.2833 105.1277 110.8301 110.1729 109.8904 110.4505 110.1773 109.8637 105.8972 110.2543 110.149 110.415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 17 17 18 18 19 19 20 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 3 3 3 4 4 4 5 5 5 9 9 9 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 8 8 8 11 12 13 14 15 16 6 7 5 7 5 7 5 6 5 -33.8123 -155.194 98.3898 -49.6011 70.6178 178.2992 -111.483 119.6837 18.0865 -80.2982 160.9665 41.619 47.8472 -73.8154 166.9408 170.7981 -9.7046 163.3058 -16.2361 -3.066 177.3921 167.749 -12.7541 -3.3469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.08976099999995 AuxInfo=1/0/N:9,10,8,6,7,5,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,6.2,9.4,10.1/rA:20S1P4OON2NNC3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s5s6s7;s3;s4;s9;s9;s9;s10;s10;s10;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.902749 0.000000 3.024545 1.665538 0.000000 3.047732 1.670477 2.481809 0.000000 3.064487 1.701423 2.682556 2.646612 0.000000 5.368840 3.972637 4.548160 4.410722 2.339774 0.000000 4.926031 3.280498 3.973062 2.755720 2.455529 2.378597 0.000000 4.265319 2.718267 3.471068 2.986968 1.313677 1.426744 1.409348 0.000000 3.359941 2.631598 1.445677 3.849829 3.374758 5.130211 5.127879 4.332510 0.000000 3.406026 2.643548 3.079678 1.446486 4.000471 5.853864 4.085490 4.432048 4.362431 0.000000 3.666091 2.907215 2.105310 4.305243 3.080561 4.545027 5.039499 4.014847 1.097069 5.084109 0.000000 4.364360 3.517521 1.992714 4.452208 4.239169 5.755649 5.675228 5.015301 1.099674 4.816297 1.800626 0.000000 2.956596 2.900645 2.112521 4.199542 3.915576 5.900312 5.847380 5.038570 1.098945 4.482370 1.816521 1.800811 0.000000 2.991020 2.895784 3.623365 2.110195 4.352587 6.381300 4.764358 4.966896 4.718055 1.099254 5.435606 5.299714 4.594770 0.000000 3.725376 2.923432 2.744194 2.099692 4.395094 6.269346 4.647594 4.894810 3.919566 1.097523 4.796193 4.164279 4.041451 1.818365 0.000000 4.400547 3.529189 3.961505 1.997552 4.634057 6.192233 4.121540 4.792537 5.321715 1.098469 6.007279 5.694648 5.533012 1.800280 1.803677 0.000000 6.087478 4.750996 5.453592 4.979028 3.145422 1.013766 2.590641 2.086521 6.117171 6.413520 5.553756 6.743394 6.866548 6.926030 6.932512 6.620875 0.000000 5.286049 4.135280 4.708922 4.913009 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-0.06509 -0.00079 -0.02883 0.01838 0.01593 -0.05820 0.05949 -0.02999 -0.00775 0.00996 -0.01441 -0.00035 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74107 1.22732 0.97745 1.00972 1.06685 0.93407 1.79938 1.80320 1.79496 0.21081 0.21055 0.21162 0.71393 0.75411 0.65806 0.66548 0.85243 0.56333 0.74224 1.22732 0.95371 1.02637 1.02150 0.41371 1.83262 1.82907 1.83172 0.16369 0.16599 0.16327 0.61481 0.54510 0.61260 0.39644 0.39137 0.31551 1.13235 0.85942 0.93391 0.93892 1.31725 1.00112 1.12260 0.49945 0.23532 0.41731 1.13230 0.85952 0.92566 0.94326 1.06641 1.12326 1.26369 0.34516 0.39971 0.48175 1.15955 0.83062 0.85186 0.79042 0.91046 1.06539 1.02510 0.02005 0.38367 0.35786 1.15925 0.83116 0.83562 0.75968 0.94523 0.99772 1.16223 0.17703 0.22464 0.51037 1.15915 0.83129 0.82878 0.73645 1.01860 1.02036 1.09530 0.23378 0.29199 0.39986 1.17456 0.81459 0.78867 0.20602 0.86320 0.82736 0.79258 -0.03576 0.13621 0.16644 1.17433 0.81437 0.74922 0.65990 0.98015 0.68368 0.98273 0.19466 0.04186 0.20690 1.17434 0.81437 0.74991 0.65266 0.72513 0.94952 0.96707 0.06668 0.18100 0.18545 0.51474 0.24840 0.51400 0.25301 0.51101 0.24739 0.51062 0.24556 0.51334 0.24210 0.51508 0.26015 0.50106 0.20500 0.49119 0.18208 0.50038 0.19287 0.47559 0.13540 3.1039 -1.7061 2.9641 4.6185 -60.3444 -66.0087 -80.8292 -1.8132 -6.3561 -1.9069 8.7164 3.0521 -11.7685 -1.8132 -6.3561 -1.9069 101.4325 -14.8155 35.4834 13.0849 -30.2617 4.5603 24.3595 -15.7569 25.9477 -10.9813 -1204.0208 -705.1730 -500.1431 66.5402 -133.9467 86.5913 32.6232 -55.9104 41.9565 -319.0121 -312.9177 -191.7752 -13.2224 -17.1816 25.7883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.08976099999995 AuxInfo=1/0/N:9,10,8,6,7,5,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,6.2,9.4,10.1/rA:20S1P4OON2NNC3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s5s6s7;s3;s4;s9;s9;s9;s10;s10;s10;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.074339 0.000000 3.200667 1.746576 0.000000 3.249673 1.772918 2.640902 0.000000 3.261874 1.699019 2.738011 2.731303 0.000000 5.308709 3.957798 4.910411 4.451444 2.316340 0.000000 4.786122 3.224068 4.340254 2.732786 2.414482 2.358385 0.000000 4.283089 2.741544 3.823920 3.068002 1.331987 1.383946 1.379933 0.000000 3.463778 2.776820 1.474952 4.009757 3.661986 5.809772 5.644822 4.909472 0.000000 3.632136 2.784313 3.222305 1.475451 4.114924 5.924291 4.093819 4.540384 4.403019 0.000000 3.917590 3.189389 2.127477 4.626199 3.575931 5.486811 5.772502 4.822323 1.104893 5.265929 0.000000 4.393856 3.651067 2.058110 4.571423 4.577393 6.665860 6.369585 5.745860 1.101181 4.737798 1.809019 0.000000 2.854964 2.897024 2.135532 4.221339 4.028398 6.265477 6.046109 5.327231 1.106492 4.440554 1.810247 1.813387 0.000000 3.065318 2.922902 3.568732 2.127546 4.430329 6.354372 4.678597 4.992903 4.499868 1.106163 5.397482 4.918840 4.260889 0.000000 4.098704 3.128330 2.930312 2.121573 4.510215 6.431490 4.746115 5.070775 4.005618 1.103488 4.957323 4.096641 4.157579 1.812849 0.000000 4.551490 3.686755 4.208785 2.068848 4.790028 6.302115 4.197738 4.944402 5.460797 1.101348 6.296119 5.751813 5.540057 1.809934 1.810665 0.000000 6.240878 4.826659 5.733084 5.063119 3.241958 1.016475 2.598373 2.109370 6.707475 6.519924 6.392916 7.506775 7.216378 7.032342 7.043519 6.759763 0.000000 5.319685 4.144793 4.975098 4.990586 2.461575 1.016896 3.265242 2.052087 5.636700 6.447260 5.142994 6.531675 6.073096 6.794264 6.885158 6.955242 1.758406 0.000000 5.655241 4.217211 5.352510 3.623586 3.317502 2.584123 1.017310 2.102226 6.654785 4.883449 6.745386 7.374973 7.053517 5.464678 5.587975 4.811814 2.446987 3.586941 0.000000 4.421581 2.845727 3.917685 1.866662 2.626847 3.278083 1.030482 2.059377 5.312909 3.122842 5.633943 5.958995 5.667096 3.777365 3.811923 3.170069 3.610361 4.095560 1.781751 0.000000 1.2058125 0.6628184 0.5988970 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= 132 132 132 132 132 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 18766 LenC2= 3643 LenP2D= 11605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.72D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 131 131 131 131 131 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1173.30518086915 -1173.35842949641 -0.053248627265 -1173.58305179475 -0.224622298334 -1173.57749155113 0.005560243618 -1173.61265646636 -0.035164915234 -1173.61404141421 -0.001384947850 -1173.61416066563 -0.000119251416 -1173.61418566286 -0.000024997231 -1173.61418700059 -0.000001337730 -1173.61449640845 -0.000309407864 -1173.61449688447 -0.000000476013 -1173.61449688763 -0.000000003166 -1173.61449702720 -0.000000139569 -1173.61449703790 -0.000000010697 -1173.61449703983 -0.000000001928 -1173.61449703989 -0.000000000062 -1173.61449703991 -0.000000000016 -1173.61449703991 0.000000000000 -1173.61449704 18 1.170305689351e+03 -4.373754125682e+03 1.230507457009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22115696e+00 -6.71246066e-01 1.16617217e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 15 8 8 7 7 7 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.049871029 0.018607478 -0.064592613 0.057697457 -0.012029212 0.009752555 -0.004104268 0.008778826 0.025484535 0.004259858 -0.026197612 0.010707504 0.002725575 0.004463164 0.001168478 -0.014931560 -0.005345003 -0.005775433 -0.002929208 0.014130686 -0.000314657 0.021835635 -0.010498281 0.003855155 -0.004598228 0.013395635 0.018245888 -0.004957409 -0.018205200 0.008977439 0.003057292 0.003150007 -0.003285290 -0.000275328 0.007236245 -0.000882784 -0.001566084 0.001466773 -0.003933880 -0.002491096 0.001503661 -0.002335434 -0.003531477 0.002406565 0.001793153 -0.006962185 -0.002581251 0.002082808 0.007152644 -0.009317842 0.004505719 -0.005760020 0.004358162 0.002818522 0.012487794 0.000597958 0.001707970 -0.007238366 0.004079243 -0.009979637 0.064592613 0.015798341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1173.64347458258 -1173.64349606798 -0.000021485397 -1173.64349341812 0.000002649859 -1173.64349650561 -0.000003087496 -1173.64349656139 -0.000000055778 -1173.64349656681 -0.000000005419 -1173.64349656696 -0.000000000146 -1173.64349656698 -0.000000000024 -1173.64349656699 -0.000000000004 -1173.64349657 9 1.169521048239e+03 -4.323924115267e+03 1.206284583057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.036303 -76.483445 -18.784566 -18.774011 -14.030503 -14.022472 -13.982215 -10.037844 -9.941455 -9.933416 -7.637046 -6.452661 -5.663464 -5.649982 -5.649142 -4.669609 -4.668780 -4.667936 -0.946055 -0.914683 -0.910819 -0.816249 -0.798265 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2.825600 2.965474 2.675953 2.864185 2.690973 2.608527 2.664213 2.620128 2.740949 2.822505 3.540426 3.122548 3.826421 3.664086 4.890663 5.149010 11.751126 11.475152 11.543106 13.836106 13.838390 13.774299 25.403033 29.531066 57.399462 57.390929 57.390599 80.072053 80.074398 80.072695 105.852350 105.847833 431.438111 494.969114 1.169521048239D+03 PT2211.700S Thu Mar 8 01:02:50 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S P O O N N N C C C H H H H H H H H H H -0.194331 0.752940 -0.457666 -0.540706 -0.394965 -0.602927 -0.615550 0.266134 -0.487803 -0.466145 0.236858 0.232990 0.241595 0.243827 0.244555 0.224774 0.293939 0.326731 0.306745 0.389007 0.00000 -14.02247 -13.98222 -10.03784 -9.94146 -9.93342 -7.63705 -6.45266 -5.66346 -5.64998 -5.64914 -4.66961 -4.66878 -4.66794 -0.94606 -0.91468 -0.91082 -0.81625 -0.79826 -0.67309 -0.62123 -0.61331 -0.58349 -0.53947 -0.51596 -0.48830 -0.44992 -0.44606 -0.43874 -0.39874 -0.38905 -0.38607 -0.37920 -0.37427 -0.35396 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98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74112 1.22725 0.97857 1.00955 1.07273 0.92978 1.79942 1.80390 1.79014 0.21172 0.21135 0.21322 0.69852 0.75007 0.57970 0.77773 0.92443 0.56022 0.74231 1.22722 0.95532 1.02606 1.01927 0.48576 1.83077 1.82693 1.82959 0.16504 0.16690 0.16417 0.57323 0.50849 0.57248 0.35568 0.37971 0.33312 1.13246 0.85937 0.94229 0.94248 1.28155 1.00645 1.10127 0.48364 0.27559 0.44161 1.13242 0.85947 0.93337 0.94255 1.04831 1.10114 1.25039 0.35066 0.43391 0.49897 1.15955 0.83065 0.85092 0.80383 0.89288 1.05365 1.04699 0.05213 0.37175 0.38942 1.15906 0.83139 0.82216 0.72015 0.94557 1.03534 1.17482 0.15884 0.28860 0.48537 1.15907 0.83137 0.82281 0.72468 1.03517 0.95098 1.17001 0.29060 0.16900 0.49334 1.17452 0.81469 0.78937 0.14968 0.86117 0.85861 0.78287 -0.02333 0.12425 0.15163 1.17438 0.81440 0.74954 0.66621 0.94078 0.71018 0.97249 0.18816 0.06265 0.19724 1.17439 0.81441 0.74980 0.66116 0.70870 0.94349 0.96847 0.06747 0.18112 0.19038 0.51294 0.25653 0.51274 0.25606 0.50625 0.25242 0.50769 0.25148 0.51150 0.24461 0.51300 0.26350 0.49307 0.19511 0.48539 0.16450 0.49433 0.19859 0.46390 0.11802 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S P O O N N N C C C H H H H H H H H H H -0.279425 0.837962 -0.466712 -0.551192 -0.451769 -0.621310 -0.647044 0.316536 -0.476031 -0.459393 0.230532 0.231205 0.241330 0.240829 0.243887 0.223498 0.311818 0.350117 0.307075 0.418088 0.00000 1.55258795e+00 -1.02184629e+00 9.41417556e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9463 -2.5973 2.3928 5.2957 -52.9446 -62.5072 -85.1321 -5.0366 -6.0479 -0.4634 13.9167 4.3541 -18.2708 -5.0366 -6.0479 -0.4634 111.3755 -31.4651 25.3649 12.8871 -31.3268 14.5498 7.8197 -12.2271 18.3885 -6.3202 -1068.4399 -728.1162 -545.8515 107.0775 -38.6645 92.0350 38.2092 -13.0801 37.0868 -301.1008 -342.9383 -229.9487 -5.3716 -18.9305 58.8511 0 -1173.6434966 7.259E-9 1.589E-5 10.3467347,3.2371478,-13.5838825,-3.7445584,-4.4964541,-0.3445262 C01 [X(C3H10N3O2P1S1)] 1.552588 -1.0218463 0.9414176 @ 0.000004941 -0.000002688 -0.000011268 -0.000026128 -0.000026043 -0.000014048 -0.000012018 0.000048308 -0.000005435 -0.000002993 -0.000016498 0.000033566 0.000025466 0.000034177 -0.000016886 0.000006750 0.000007019 0.000012352 -0.000007740 -0.000004248 0.000031840 -0.000000208 -0.000010392 -0.000002496 0.000011322 -0.000061894 0.000004794 0.000018383 0.000015298 0.000000564 -0.000004673 0.000009823 -0.000015275 -0.000007553 0.000009714 -0.000016416 -0.000003435 0.000005801 -0.000014932 -0.000002470 -0.000006977 0.000004571 -0.000000349 0.000001399 0.000001813 -0.000000959 -0.000001203 0.000004434 -0.000008302 -0.000001342 0.000003130 -0.000004249 -0.000005570 -0.000002615 0.000007279 0.000003202 0.000003324 0.000006934 0.000002112 -0.000001016 173.08976099999995 AuxInfo=1/0/N:9,10,8,6,7,5,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,6.2,9.4,10.1/rA:20S1P4OON2NNC3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s5s6s7;s3;s4;s9;s9;s9;s10;s10;s10;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000262028 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C3H10N3O2PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 173.08976099999995 0 1 AuxInfo=1/0/N:9,10,8,6,7,5,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,6.2,9.4,10.1/rA:20S1P4OON2NNC3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s5s6s7;s3;s4;s9;s9;s9;s10;s10;s10;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18973.inp" -scrdir="/scratch/" chk=000262028-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 000262028 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 31 16 16 14 14 14 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 2 2 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000065 0.112640 0.035488 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.015677e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 774.4749650992 136 304 136 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.08976099999995 AuxInfo=1/0/N:9,10,8,6,7,5,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,6.2,9.4,10.1/rA:20S1P4OON2NNC3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s5s6s7;s3;s4;s9;s9;s9;s10;s10;s10;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.074339 0.000000 3.200667 1.746576 0.000000 3.249673 1.772918 2.640903 0.000000 3.261875 1.699019 2.738010 2.731303 0.000000 5.308710 3.957798 4.910411 4.451444 2.316341 0.000000 4.786122 3.224067 4.340253 2.732785 2.414482 2.358384 0.000000 4.283090 2.741544 3.823920 3.068002 1.331987 1.383946 1.379932 0.000000 3.463779 2.776821 1.474952 4.009758 3.661985 5.809772 5.644822 4.909473 0.000000 3.632136 2.784313 3.222306 1.475451 4.114924 5.924292 4.093819 4.540384 4.403019 0.000000 3.917591 3.189390 2.127477 4.626199 3.575931 5.486811 5.772502 4.822324 1.104893 5.265930 0.000000 4.393855 3.651067 2.058111 4.571424 4.577393 6.665860 6.369585 5.745861 1.101181 4.737798 1.809019 0.000000 2.854964 2.897024 2.135532 4.221340 4.028398 6.265478 6.046109 5.327231 1.106492 4.440554 1.810247 1.813386 0.000000 3.065318 2.922903 3.568733 2.127547 4.430330 6.354373 4.678597 4.992903 4.499869 1.106163 5.397483 4.918840 4.260890 0.000000 4.098703 3.128330 2.930313 2.121574 4.510215 6.431490 4.746115 5.070775 4.005618 1.103488 4.957323 4.096641 4.157579 1.812849 0.000000 4.551490 3.686755 4.208785 2.068848 4.790028 6.302115 4.197738 4.944402 5.460797 1.101348 6.296119 5.751813 5.540057 1.809933 1.810665 0.000000 6.240879 4.826658 5.733084 5.063119 3.241958 1.016475 2.598373 2.109370 6.707475 6.519924 6.392916 7.506775 7.216377 7.032343 7.043520 6.759763 0.000000 5.319685 4.144793 4.975098 4.990586 2.461575 1.016897 3.265242 2.052087 5.636700 6.447260 5.142994 6.531675 6.073095 6.794264 6.885158 6.955242 1.758407 0.000000 5.655241 4.217210 5.352510 3.623585 3.317503 2.584123 1.017310 2.102226 6.654785 4.883448 6.745386 7.374973 7.053517 5.464678 5.587974 4.811813 2.446987 3.586941 0.000000 4.421581 2.845726 3.917685 1.866662 2.626847 3.278083 1.030482 2.059378 5.312909 3.122842 5.633944 5.958996 5.667096 3.777365 3.811923 3.170069 3.610362 4.095560 1.781751 0.000000 C3H10N3O2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.08976099999995 AuxInfo=1/0/N:9,10,8,6,7,5,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,6.2,9.4,10.1/rA:20S1P4OON2NNC3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s5s6s7;s3;s4;s9;s9;s9;s10;s10;s10;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 1.2058124 0.6628184 0.5988970 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= 3916 NPrTT= 18766 LenC2= 3643 LenP2D= 11605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.72D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 131 131 131 131 131 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1173.32499407562 -1173.34692155785 -0.021927482240 -1173.59920207105 -0.252280513195 -1173.59778580680 0.001416264254 -1173.64225064708 -0.044464840285 -1173.64325511586 -0.001004468778 -1173.64337710968 -0.000121993817 -1173.64340341928 -0.000026309604 -1173.64340670562 -0.000003286341 -1173.64347793613 -0.000071230509 -1173.64347798374 -0.000000047606 -1173.64347818886 -0.000000205125 -1173.64347829215 -0.000000103291 -1173.64347831702 -0.000000024863 -1173.64347831858 -0.000000001561 -1173.64347831863 -0.000000000050 -1173.64347831865 -0.000000000020 -1173.64347831865 -0.000000000003 -1173.64347832 18 1.169521041447e+03 -4.323923999080e+03 1.206284514215e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690267. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.70D-15 1.59D-09 XBig12= 2.16D+02 6.91D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.70D-15 1.59D-09 XBig12= 6.28D+01 1.58D+00. 60 vectors produced by pass 2 Test12= 6.70D-15 1.59D-09 XBig12= 4.08D-01 7.88D-02. 60 vectors produced by pass 3 Test12= 6.70D-15 1.59D-09 XBig12= 2.55D-04 2.02D-03. 42 vectors produced by pass 4 Test12= 6.70D-15 1.59D-09 XBig12= 3.57D-08 2.03D-05. 4 vectors produced by pass 5 Test12= 6.70D-15 1.59D-09 XBig12= 1.93D-12 1.71D-07. 1 vectors produced by pass 6 Test12= 6.70D-15 1.59D-09 XBig12= 3.54D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 287 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.532 1.870 97.396 -9.165 -3.142 88.452 226.920 10.809 165.893 -44.224 -15.739 188.381 (Enter /mnt/data/applications/G09/g09/l716.exe) PT541S Thu Mar 8 01:05:07 2018 -88.03630 -76.48345 -18.78457 -18.77402 -14.03049 -14.02247 -13.98222 -10.03784 -9.94146 -9.93342 -7.63704 -6.45267 -5.66346 -5.64998 -5.64914 -4.66961 -4.66878 -4.66794 -0.94606 -0.91468 -0.91082 -0.81625 -0.79826 -0.67309 -0.62123 -0.61331 -0.58349 -0.53947 -0.51596 -0.48830 -0.44992 -0.44606 -0.43875 -0.39874 -0.38905 -0.38607 -0.37920 -0.37427 -0.35396 -0.29194 -0.27948 -0.24787 -0.23756 -0.23579 -0.23200 -0.21977 -0.19211 -0.18543 -0.04460 -0.02409 -0.00776 0.03398 0.04495 0.06269 0.07704 0.09191 0.10170 0.11951 0.13414 0.13624 0.15792 0.17278 0.18110 0.18595 0.18890 0.19693 0.23204 0.24320 0.25023 0.26833 0.28237 0.28615 0.29624 0.31622 0.32954 0.36481 0.39259 0.43127 0.43481 0.44072 0.46564 0.47526 0.48891 0.50001 0.53067 0.53736 0.55022 0.57572 0.62107 0.64090 0.65946 0.67911 0.70211 0.74245 0.74872 0.77456 0.80782 0.84206 0.86284 0.86724 0.89971 0.91993 0.94622 0.96791 0.99357 1.00923 1.06904 1.07710 1.09053 1.09872 1.11469 1.13057 1.16999 1.23252 1.37169 1.40751 1.51013 1.65375 4.59933 4.68961 4.75575 5.16078 5.16697 5.22308 6.25568 7.30890 22.33507 22.49658 22.51330 31.40549 31.47229 31.52394 41.43916 41.51012 166.61815 191.49875 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S P O O N N N C C C H H H H H H H H H H -0.279392 0.838031 -0.466705 -0.551231 -0.451885 -0.621300 -0.647100 0.316620 -0.476107 -0.459329 0.230559 0.231223 0.241327 0.240798 0.243866 0.223499 0.311810 0.350105 0.307079 0.418133 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S P O O N N N C C C -0.279392 0.838031 -0.466705 -0.551231 -0.451885 0.040615 0.078112 0.316620 0.227002 0.248834 0.00000 1.82410008e+00 5.67243634e-01 -8.31468812e-01 1.34531504e+02 1.87021861e+00 9.73963966e+01 -9.16527496e+00 -3.14199106e+00 8.84516846e+01 -13.2546 -10.0138 -0.0006 0.0018 0.0024 13.8173 26.2655 38.5979 69.4994 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8156 37.6797 69.4047 89.9014 106.1791 115.5174 146.3099 161.7699 199.6322 232.9001 251.3884 260.0981 320.0086 334.9544 387.8187 416.6920 455.0409 491.9247 530.2194 564.1820 625.1576 651.3117 671.1028 704.4359 766.3638 968.9157 979.0890 1006.9803 1066.7841 1113.9715 1115.8837 1132.5735 1133.8482 1183.5977 1417.9019 1421.1546 1454.9279 1455.9598 1473.4688 1478.2584 1484.6144 1582.2587 1605.1742 1665.7459 2971.3708 2978.7432 3071.8885 3084.3347 3112.8010 3115.9306 3361.0544 3555.3786 3633.4889 3707.6712 4.9072 2.9345 3.0419 1.9609 1.8064 1.0951 3.3798 4.4372 6.1873 3.8867 2.3286 2.4147 3.7959 4.5530 5.4841 4.4889 1.2993 3.3744 1.1534 4.6954 9.5208 10.2177 5.3228 7.3230 1.1965 10.7724 10.8090 2.2181 1.7016 1.2397 1.2510 1.3122 1.3161 2.0737 1.1230 1.1169 1.0501 1.0513 1.0532 1.0762 3.5599 2.1013 1.2586 1.7254 1.0300 1.0300 1.1041 1.1033 1.1027 1.1044 1.0598 1.0453 1.0928 1.1050 0.0019 0.0025 0.0086 0.0093 0.0120 0.0086 0.0426 0.0684 0.1453 0.1242 0.0867 0.0962 0.2290 0.3010 0.4860 0.4592 0.1585 0.4811 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