Gaussian 09 GINC-KIMIK2023 CBGUSER 000213450 EM64L-G09RevD.01 17-Nov-2017 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 145.142561 0 1 AuxInfo=1/0/N:6,7,5,4,3,2,1/CRV:5.4,6.1/rA:17SS1P4NCCCHHHHHHHHHH/rB:;s1s2;s3;s3;s5;s1;s5;s5;s6;s6;s6;s4;s4;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9261.inp" -scrdir="/scratch/" chk=000213450.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213450 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 32 31 14 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 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 0 1 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 (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 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 3 7 3 4 5 13 14 6 8 9 10 11 12 15 16 17 2.1012 1.816 1.9376 1.7592 1.8818 1.0228 1.0288 1.5173 1.1133 1.1086 1.101 1.0971 1.1034 1.1005 1.0982 1.0984 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 3 1 1 1 2 2 4 3 3 13 3 3 3 6 6 8 5 5 5 10 10 11 1 1 1 15 15 16 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 2 4 5 4 5 5 13 14 14 6 8 9 8 9 9 10 11 12 11 12 12 15 16 17 16 17 17 103.4248 118.6125 102.686 98.9726 110.4532 116.6966 107.9037 117.6175 115.6941 108.9634 109.8859 109.0887 110.7204 110.2122 111.1801 105.661 110.1942 113.6767 112.8766 106.2629 105.7251 107.5946 112.3774 107.2217 111.8925 108.0902 108.6805 108.4319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 7 7 7 3 3 3 1 1 2 2 5 5 1 1 1 2 2 2 4 4 4 3 3 3 8 8 8 9 9 9 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 3 3 3 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 4 5 15 16 17 13 14 13 14 13 14 6 8 9 6 8 9 6 8 9 10 11 12 10 11 12 10 11 12 46.7744 -75.2856 173.9482 -57.6789 -176.3106 64.9188 -92.3847 136.4132 140.1813 8.9792 11.5445 -119.6576 172.6131 -66.459 49.4099 -58.9197 62.0082 177.8771 66.075 -172.9971 -57.1282 176.2967 -64.5535 58.3518 56.0474 175.1972 -61.8974 -60.7705 58.3793 -178.7153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 84 102 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 17 17 17 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= 2775 NPrTT= 12420 LenC2= 2621 LenP2D= 8109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 5.95D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00166 0.00245 0.00447 0.00548 0.00865 0.03721 0.04853 0.05638 0.05786 0.06809 0.08100 0.08359 0.09868 0.09891 0.10335 0.12142 0.15025 0.15662 0.15957 0.16016 0.16029 0.16113 0.16145 0.16494 0.17397 0.18351 0.20558 0.21828 0.22353 0.23797 0.25598 0.30788 0.31870 0.32474 0.32757 0.33325 0.33669 0.33702 0.33895 0.33976 0.34157 0.39794 0.43392 0.46356 RFO step: Lambda=-2.20625079D-07. 1 2 3 0.00227820 0.00000498 0.00000000 0.00000466 0.00000062 0.00000062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 4.42707 3.56393 3.94426 3.27972 3.55457 1.93136 1.92990 2.90702 2.08505 2.09049 2.08831 2.08560 2.08605 2.09242 2.07932 2.07745 1.72976 2.00995 1.88839 1.73445 1.92845 2.04100 1.84451 2.10709 2.04872 2.03450 1.95529 1.83936 1.86512 1.95714 1.95703 1.88317 1.91452 1.94256 1.93497 1.89272 1.88945 1.88825 1.89433 1.86875 1.92062 1.91335 1.92824 1.93715 0.36308 -1.80398 2.55865 -0.33525 -2.39940 1.77673 -0.69667 1.97998 -2.91178 -0.23512 1.14795 -2.45857 3.07296 -1.07733 0.92305 -1.03619 1.09670 3.09708 1.11765 -3.03265 -1.03227 3.13736 -1.05115 1.05154 1.07316 -3.11535 -1.01265 -1.04869 1.04599 -3.13450 0.00009 0.00006 0.00001 0.00016 0.00004 0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00005 0.00005 0.00000 0.00004 0.00007 -0.00012 -0.00009 0.00000 0.00007 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00005 0.00007 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00055 0.00003 -0.00037 0.00099 0.00014 0.00013 0.00017 0.00015 -0.00002 0.00004 -0.00006 -0.00003 0.00001 0.00004 0.00001 0.00002 -0.00002 -0.00055 0.00111 -0.00023 0.00035 0.00063 -0.00137 -0.00085 -0.00050 0.00004 0.00009 0.00025 -0.00022 -0.00008 -0.00002 -0.00002 -0.00022 -0.00023 -0.00001 0.00034 0.00019 -0.00006 -0.00004 -0.00047 0.00044 0.00005 0.00010 -0.00009 0.00249 0.00155 0.00281 -0.00470 -0.00448 -0.00433 -0.00236 -0.00541 -0.00269 -0.00573 -0.00276 -0.00581 0.00009 0.00021 0.00021 -0.00042 -0.00030 -0.00030 -0.00062 -0.00050 -0.00051 0.00014 0.00028 0.00004 -0.00019 -0.00005 -0.00029 -0.00010 0.00004 -0.00019 0.00034 0.00016 0.00016 -0.00013 0.00002 -0.00003 -0.00009 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00005 0.00003 -0.00025 0.00013 -0.00012 0.00004 0.00039 -0.00021 -0.00029 0.00009 0.00000 -0.00002 -0.00005 -0.00012 0.00006 0.00007 0.00005 0.00008 0.00010 -0.00007 -0.00005 -0.00006 0.00000 -0.00010 0.00012 -0.00024 -0.00006 0.00011 0.00017 -0.00072 -0.00070 -0.00046 0.00027 0.00033 0.00019 -0.00040 -0.00088 -0.00021 -0.00069 -0.00057 -0.00105 0.00139 0.00142 0.00140 0.00121 0.00123 0.00121 0.00135 0.00138 0.00136 0.00024 0.00030 0.00032 0.00029 0.00034 0.00036 0.00012 0.00017 0.00020 0.00090 0.00019 -0.00021 0.00086 0.00016 0.00011 0.00008 0.00016 -0.00002 0.00003 -0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00080 0.00125 -0.00035 0.00039 0.00102 -0.00158 -0.00115 -0.00040 0.00004 0.00007 0.00020 -0.00034 -0.00002 0.00005 0.00004 -0.00014 -0.00013 -0.00008 0.00029 0.00013 -0.00006 -0.00013 -0.00035 0.00019 -0.00002 0.00021 0.00007 0.00178 0.00086 0.00235 -0.00443 -0.00415 -0.00414 -0.00276 -0.00628 -0.00290 -0.00642 -0.00334 -0.00686 0.00149 0.00163 0.00161 0.00079 0.00093 0.00092 0.00073 0.00087 0.00086 0.00038 0.00057 0.00036 0.00009 0.00029 0.00007 0.00003 0.00022 0.00001 4.42797 3.56412 3.94405 3.28058 3.55473 1.93146 1.92998 2.90718 2.08502 2.09052 2.08828 2.08558 2.08605 2.09244 2.07932 2.07743 1.72977 2.00915 1.88964 1.73410 1.92884 2.04202 1.84293 2.10594 2.04831 2.03454 1.95536 1.83956 1.86479 1.95712 1.95708 1.88321 1.91438 1.94243 1.93490 1.89302 1.88958 1.88819 1.89420 1.86840 1.92082 1.91333 1.92845 1.93723 0.36486 -1.80313 2.56100 -0.33968 -2.40355 1.77259 -0.69944 1.97370 -2.91468 -0.24154 1.14462 -2.46543 3.07445 -1.07570 0.92466 -1.03540 1.09763 3.09800 1.11838 -3.03177 -1.03141 3.13774 -1.05058 1.05191 1.07325 -3.11506 -1.01258 -1.04866 1.04621 -3.13449 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000036 0.007668 0.002279 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.629464e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 3 7 3 4 5 13 14 6 8 9 10 11 12 15 16 17 2.3427 1.8859 2.0872 1.7356 1.881 1.022 1.0213 1.5383 1.1034 1.1062 1.1051 1.1037 1.1039 1.1073 1.1003 1.0993 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 3 1 1 1 2 2 4 3 3 13 3 3 3 6 6 8 5 5 5 10 10 11 1 1 1 15 15 16 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 2 4 5 4 5 5 13 14 14 6 8 9 8 9 9 10 11 12 11 12 12 15 16 17 16 17 17 99.1081 115.1616 108.197 99.3766 110.4921 116.9406 105.6824 120.7271 117.383 116.5684 112.0298 105.3876 106.8638 112.1361 112.1295 107.8977 109.6939 111.3004 110.8658 108.4451 108.2578 108.1888 108.5371 107.0715 110.0435 109.6271 110.48 110.9906 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 7 7 7 3 3 3 1 1 2 2 5 5 1 1 1 2 2 2 4 4 4 3 3 3 8 8 8 9 9 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 3 3 3 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 4 5 15 16 17 13 14 13 14 13 14 6 8 9 6 8 9 6 8 9 10 11 12 10 11 12 10 11 20.803 -103.3606 146.5997 -19.2085 -137.4756 101.7991 -39.9165 113.4447 -166.8325 -13.4714 65.7729 -140.8659 176.0679 -61.7266 52.8867 -59.3691 62.8364 177.4497 64.0366 -173.7579 -59.1445 179.7573 -60.2264 60.2491 61.4874 -178.4962 -58.0207 -60.0853 59.931 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 145.142561 AuxInfo=1/0/N:6,7,5,4,3,2,1/CRV:5.4,6.1/rA:17SS1P4NCCCHHHHHHHHHH/rB:;s1s2;s3;s3;s5;s1;s5;s5;s6;s6;s6;s4;s4;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.474024 0.000000 2.101228 1.937599 0.000000 3.022151 3.038287 1.759177 0.000000 3.031480 3.251441 1.881838 2.944727 0.000000 4.432410 3.628343 2.790318 3.396611 1.517278 0.000000 1.815962 3.715557 3.079720 3.603982 4.586596 5.815805 0.000000 3.208420 3.479360 2.480138 3.895009 1.113311 2.169983 4.793039 0.000000 3.058048 4.188931 2.499290 3.149069 1.108575 2.178646 4.765734 1.770516 0.000000 5.189516 4.622752 3.779867 4.407075 2.160466 1.100981 6.711649 2.482100 2.524538 0.000000 4.783381 3.997850 3.059815 3.049294 2.200593 1.097076 6.051696 3.111309 2.559463 1.758479 0.000000 4.843840 3.180361 2.994372 3.766573 2.195741 1.103400 6.021993 2.560731 3.116160 1.757311 1.775640 0.000000 3.526994 3.887755 2.410154 1.022757 2.958750 3.245486 4.370345 4.026233 2.884455 4.120480 2.678531 3.847602 0.000000 3.863451 3.022946 2.392209 1.028844 3.668579 3.806132 4.119997 4.601580 4.029627 4.859266 3.334859 3.951680 1.669864 0.000000 2.455736 3.247407 3.225254 3.995267 4.830885 5.952824 1.100546 4.919285 5.234959 6.879844 6.275612 5.958458 4.890275 4.331103 0.000000 2.384229 4.741286 4.058014 4.580037 5.376418 6.707544 1.098166 5.474491 5.425870 7.533527 6.982600 6.973268 5.253369 5.150154 1.779812 0.000000 2.447795 3.956755 3.288197 3.250490 4.937500 6.019129 1.098406 5.359297 5.066513 6.980650 6.058814 6.250866 4.013464 3.627417 1.786634 1.781918 0.000000 1.9248276 1.1075247 0.9088251 -9.91785 -9.90419 -7.68914 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1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|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 0.74105 1.22736 0.97726 1.00912 1.07019 0.84816 1.78968 1.80069 1.80695 0.21160 0.21070 0.20961 0.59657 0.72673 0.80833 0.33223 0.71458 0.83778 0.74107 1.22732 0.97751 1.01025 1.05826 0.95946 1.80432 1.78717 1.80527 0.21091 0.21300 0.21068 0.76109 0.56086 0.77484 0.90068 0.32988 0.90599 0.74226 1.22728 0.95418 1.02645 0.97487 0.64749 1.83141 1.83415 1.82895 0.16454 0.16127 0.16614 0.58679 0.65690 0.54904 0.51944 0.41670 0.42689 1.15936 0.83115 0.82449 0.82822 1.16750 0.98292 0.92427 0.57810 0.24195 0.24665 1.17426 0.81428 0.71128 0.73268 0.85297 0.91021 0.91741 0.07002 0.17549 0.22391 1.17420 0.81438 0.72307 0.67238 0.86320 0.93809 0.92180 0.12216 0.21761 0.19629 1.17420 0.81439 0.72374 0.81662 0.84508 0.93018 0.95251 0.15127 0.20612 0.23067 0.50028 0.21509 0.50392 0.24128 0.51039 0.25268 0.51266 0.27218 0.50592 0.23913 0.49404 0.19626 0.48564 0.17978 0.50324 0.20982 0.50582 0.22684 0.50613 0.21191 -1.4820 -2.5877 1.3577 3.2765 -57.8176 -74.0646 -64.3784 4.3922 -0.8146 0.4622 7.6026 -8.6444 1.0418 4.3922 -0.8146 0.4622 -5.9849 -31.1285 16.1417 -13.8289 -7.9605 -1.5017 -19.8137 -5.8335 3.4977 0.8058 -1025.4124 -565.0673 -274.0364 13.3268 8.4595 25.8055 -26.7277 -0.7654 -15.7722 -284.6759 -239.6542 -142.3061 -6.2383 0.1051 14.2603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.142561 AuxInfo=1/0/N:6,5,4,3,2;7,1/CRV:5.1;2.1/rA:17S1S1PNCCCHHHHHHHHHH/rB:;s2;s3;s3;s5;s1;s5;s5;s6;s6;s6;s4;s4;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.742017 0.000000 2.342707 2.087212 0.000000 3.322627 3.147204 1.735553 0.000000 3.234548 3.384097 1.880997 2.883601 0.000000 4.692184 3.791666 2.841708 3.362638 1.538327 0.000000 1.885950 3.593185 3.231699 4.211652 4.622903 5.921964 0.000000 3.267286 3.537979 2.420116 3.800358 1.103360 2.205218 4.533024 0.000000 3.191444 4.292546 2.443196 3.038550 1.106242 2.207336 4.877300 1.786446 0.000000 5.401294 4.801782 3.820487 4.352387 2.175646 1.105085 6.760373 2.554296 2.546813 0.000000 5.031994 4.097891 3.051537 2.955548 2.194986 1.103653 6.268807 3.122334 2.569451 1.791936 0.000000 5.080878 3.321684 3.045221 3.751688 2.189686 1.103892 6.010893 2.549811 3.121266 1.790016 1.788077 0.000000 3.414943 4.107340 2.422668 1.022030 3.224528 3.802239 4.552574 4.181947 3.012472 4.648098 3.308159 4.411745 0.000000 4.000804 3.133103 2.384436 1.021257 3.743509 4.017371 4.502138 4.615089 4.025337 5.060400 3.516476 4.201670 1.738154 0.000000 2.471967 2.693622 2.944890 4.056897 4.459993 5.575978 1.107263 4.359951 4.952341 6.478580 5.947427 5.473948 4.629269 4.207613 0.000000 2.446613 4.355245 4.086428 5.225763 5.223232 6.588629 1.100327 4.923598 5.454188 7.331802 7.060080 6.661096 5.530726 5.575526 1.804226 0.000000 2.487276 4.175371 3.785505 4.350808 5.341965 6.593641 1.099342 5.415475 5.499021 7.485482 6.785835 6.726788 4.584446 4.492486 1.812836 1.812703 0.000000 1.7320595 1.0326532 0.8298273 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= 111 111 111 111 111 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2775 NPrTT= 12420 LenC2= 2604 LenP2D= 8013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 7.17D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 111 111 111 111 111 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1311.67067642625 -1311.69634307852 -0.025666652269 -1311.91568089500 -0.219337816480 -1311.92877302550 -0.013092130509 -1311.94529026206 -0.016517236555 -1311.94547294500 -0.000182682938 -1311.94550672821 -0.000033783213 -1311.94551159819 -0.000004869978 -1311.94551186508 -0.000000266891 -1311.94561970775 -0.000107842675 -1311.94561985802 -0.000000150269 -1311.94561984041 0.000000017615 -1311.94561986666 -0.000000026251 -1311.94561986740 -0.000000000739 -1311.94561986747 -0.000000000070 -1311.94561986749 -0.000000000020 -1311.94561986748 0.000000000011 -1311.94561987 17 1.308443408179e+03 -4.254885825547e+03 1.061731821543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22486365. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.83066750e-01 -1.01807333e+00 5.34153989e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 15 7 6 6 6 1 1 1 1 1 1 1 1 1 1 0.023498112 -0.038625724 -0.030895936 -0.000435047 0.072153014 -0.007991829 -0.024149400 -0.042820424 0.020970166 -0.015500267 0.003280134 0.010301726 -0.001042968 -0.006329727 -0.008106125 -0.017190483 0.004012421 -0.001564372 0.018346256 0.014672405 0.010068398 0.004481283 0.003233195 0.006599575 0.003833030 0.002422805 0.003724406 -0.001604173 -0.002960143 -0.002136993 0.001762460 -0.001025709 0.005749663 0.003714909 0.001566004 0.000430653 0.003919990 -0.009527912 -0.001634391 0.005051617 0.003020848 -0.004337914 -0.003326571 0.000907674 -0.001552722 0.000552847 -0.002619625 -0.001896357 -0.001911594 -0.001359234 0.002272050 0.072153014 0.015924273 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1311.97484142041 -1311.97487068575 -0.000029265332 -1311.97486988336 0.000000802384 -1311.97487092325 -0.000001039884 -1311.97493392196 -0.000062998717 -1311.97493405216 -0.000000130196 -1311.97493394991 0.000000102248 -1311.97493408511 -0.000000135195 -1311.97493408830 -0.000000003196 -1311.97493408848 -0.000000000181 -1311.97493408852 -0.000000000035 -1311.97493408852 0.000000000001 -1311.97493409 12 1.307801837021e+03 -4.209486049580e+03 1.039499827869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22484524. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 -88.083420 -88.047688 -76.453673 -14.013752 -9.931584 -9.915838 -9.900778 -7.683573 -7.648103 -6.427097 -5.706488 -5.702932 -5.692782 -5.674674 -5.661343 -5.659813 -4.643843 -4.643523 -4.641292 -0.823902 -0.724849 -0.699423 -0.652813 -0.595472 -0.565516 -0.516858 -0.478480 -0.427931 -0.407556 -0.400944 -0.378123 -0.370517 -0.350955 -0.332409 -0.320721 -0.318036 -0.289768 -0.234660 -0.207074 -0.199490 -0.196278 -0.081184 -0.023667 -0.000988 0.013296 0.042377 0.082211 0.100833 0.115930 0.126347 0.132438 0.153664 0.157974 0.168708 0.173099 0.178085 0.185928 0.251980 0.252821 0.259521 0.263299 0.266932 0.279985 0.286969 0.307413 0.408560 0.430689 0.436093 0.481586 0.494153 0.501070 0.519648 0.566424 0.580933 0.610324 0.616913 0.628854 0.659768 0.664000 0.734877 0.763944 0.874284 0.888155 0.910425 0.924566 0.945683 1.007023 1.038206 1.048399 1.072035 1.086492 1.092313 1.135212 1.150668 1.241617 4.632807 4.690359 4.735923 5.128487 5.131580 5.146133 5.172274 5.195202 5.230940 6.282008 7.284291 7.326143 22.514582 22.542409 22.618840 31.391711 166.657869 191.479358 191.544814 121.096461 121.096445 106.132198 22.048348 15.956610 15.956873 15.957529 18.393747 18.393192 15.603523 17.454683 17.460527 17.474326 17.448763 17.468955 17.470991 14.667653 14.670648 14.673046 1.918506 1.585394 1.728615 2.035042 1.718278 1.791208 2.005157 1.371895 1.204853 1.146957 1.357280 0.991403 1.122370 1.513535 1.465373 1.212362 1.438580 1.860585 1.679277 1.767357 1.784126 1.778247 2.628437 2.180485 2.006297 1.925810 1.790163 1.358073 1.165521 1.180114 1.252600 1.174975 1.199377 1.021655 1.088479 1.034983 0.978069 1.209408 1.416104 1.313908 1.349151 1.420585 1.536233 1.334226 1.327926 1.853648 2.523989 2.189062 2.225959 2.481924 2.627572 2.722288 2.483953 2.457071 2.373801 2.688886 2.559946 2.714144 2.768979 2.574081 2.699578 2.862576 2.810480 3.085524 2.995640 3.120377 2.684274 2.767557 2.633674 2.943311 2.502959 2.570619 2.716007 2.705604 3.112296 2.581512 11.777477 11.551843 11.479451 13.850778 13.846421 13.840731 13.848764 13.842454 13.766824 25.443707 29.566421 29.641159 57.408361 57.392835 57.380240 80.076400 431.451409 494.964709 495.067934 1.307801837021D+03 PT719.700S 2017-11-17T02:12:33.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S S P N C C C H H H H H H H H H H 0.081421 -0.238575 0.285243 -0.784621 -0.582511 -0.643187 -0.844786 0.284634 0.254801 0.236929 0.215164 0.254959 0.309703 0.334581 0.286945 0.267340 0.281958 0.00000 -9.91584 -9.90078 -7.68357 -7.64810 -6.42710 -5.70649 -5.70293 -5.69278 -5.67467 -5.66134 -5.65981 -4.64384 -4.64352 -4.64129 -0.82390 -0.72485 -0.69942 -0.65281 -0.59547 -0.56552 -0.51686 -0.47848 -0.42793 -0.40756 -0.40094 -0.37812 -0.37052 -0.35095 -0.33241 -0.32072 -0.31804 -0.28977 -0.23466 -0.20707 -0.19949 -0.19628 -0.08118 -0.02367 -0.00099 0.01330 0.04238 0.08221 0.10083 0.11593 0.12635 0.13244 0.15366 0.15797 0.16871 0.17310 0.17808 0.18593 0.25198 0.25282 0.25952 0.26330 0.26693 0.27998 0.28697 0.30741 0.40856 0.43069 0.43609 0.48159 0.49415 0.50107 0.51965 0.56642 0.58093 0.61032 0.61691 0.62885 0.65977 0.66400 0.73488 0.76394 0.87428 0.88815 0.91043 0.92457 0.94568 1.00702 1.03821 1.04840 1.07203 1.08649 1.09231 1.13521 1.15067 1.24162 4.63281 4.69036 4.73592 5.12849 5.13158 5.14613 5.17227 5.19520 5.23094 6.28201 7.28429 7.32614 22.51458 22.54241 22.61884 31.39171 166.65787 191.47936 191.54481 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 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 -88.08342 -88.04769 -76.45367 -14.01375 -9.93158 -9.91584 -9.90078 -7.68357 -7.64810 -6.42710 -5.70649 -5.70293 -5.69278 -5.67467 -5.66134 -5.65981 -4.64384 -4.64352 -4.64129 -0.82390 -0.72485 -0.69942 -0.65281 -0.59547 -0.56552 -0.51686 -0.47848 -0.42793 -0.40756 -0.40094 -0.37812 -0.37052 -0.35095 -0.33241 -0.32072 -0.31804 -0.28977 -0.23466 -0.20707 -0.19949 -0.19628 -0.08118 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-0.12961 0.02919 0.02946 -0.06704 0.01953 0.01971 0.03038 -0.12857 -0.02215 -0.18441 -0.00180 -0.01258 0.00519 0.00005 -0.02442 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|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 0.74109 1.22729 0.97835 1.00905 1.07202 0.88506 1.78952 1.79464 1.80949 0.21280 0.21252 0.21022 0.57494 0.63461 0.82732 0.43977 0.62739 0.97604 0.74112 1.22725 0.97859 1.00968 1.06917 0.94156 1.80385 1.78344 1.80598 0.21146 0.21423 0.21115 0.74756 0.49564 0.77619 0.92715 0.36535 0.96476 0.74231 1.22720 0.95548 1.02658 0.97791 0.67663 1.83004 1.83135 1.82826 0.16594 0.16352 0.16704 0.55143 0.59139 0.52657 0.50159 0.47522 0.35340 1.15921 0.83141 0.81111 0.81921 1.20334 0.97227 0.93761 0.59431 0.25463 0.26704 1.17430 0.81426 0.71592 0.73910 0.85278 0.90590 0.90961 0.07272 0.17970 0.21070 1.17423 0.81440 0.72437 0.68113 0.84496 0.92828 0.93551 0.11250 0.20069 0.20565 1.17429 0.81438 0.72472 0.82465 0.85875 0.87317 0.95444 0.17229 0.18459 0.24487 0.50419 0.21627 0.50561 0.24275 0.50847 0.26511 0.50730 0.25482 0.50637 0.24785 0.48619 0.17602 0.48161 0.15757 0.49507 0.21414 0.50639 0.22633 0.50877 0.22803 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S S P N C C C H H H H H H H H H H -0.022127 -0.274120 0.408126 -0.850143 -0.574986 -0.621721 -0.826158 0.279539 0.251647 0.226421 0.237884 0.245776 0.337790 0.360817 0.290790 0.267272 0.263193 0.00000 -3.59912538e-01 -1.00421047e+00 5.78154415e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9148 -2.5524 1.4695 3.0840 -61.6546 -73.5453 -61.3472 4.2165 1.0871 -1.4827 3.8611 -8.0296 4.1685 4.2165 1.0871 -1.4827 -15.8540 -13.5423 -4.7707 -19.8567 1.2497 -16.3506 -12.2735 -4.1724 -4.5732 -0.6291 -1126.5939 -619.9443 -257.4861 34.8320 8.2128 42.7831 -34.4130 3.6929 -24.4707 -318.3181 -253.8981 -150.6917 -3.6188 -0.1495 12.9513 0 -1311.9749341 7.57E-9 5.231E-5 2.8706415,-5.9698231,3.0991816,3.1348794,0.8082644,-1.1023264 C01 [X(C3H10N1P1S2)] -0.3599125 -1.0042105 0.5781544 @ 0.000019741 -0.000071015 -0.000053553 0.000032900 0.000004971 -0.000019261 0.000030013 0.000125385 -0.000097117 -0.000137094 -0.000023601 0.000224536 -0.000014883 -0.000073592 -0.000006998 -0.000067701 0.000009598 -0.000009149 0.000099878 0.000040261 0.000033343 -0.000005805 -0.000008303 0.000004125 0.000019179 -0.000001332 0.000027953 0.000018904 -0.000012490 -0.000004876 0.000016275 0.000005144 0.000003467 0.000008728 -0.000004812 -0.000004686 0.000013022 -0.000027796 -0.000065211 0.000015419 0.000036317 -0.000018559 -0.000016815 0.000009872 -0.000022252 -0.000014994 -0.000002781 0.000001711 -0.000016769 -0.000005825 0.000006527 145.142561 AuxInfo=1/0/N:6,5,4,3,2;7,1/CRV:5.1;2.1/rA:17S1S1PNCCCHHHHHHHHHH/rB:;s2;s3;s3;s5;s1;s5;s5;s6;s6;s6;s4;s4;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000213450 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C3H10NPS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 145.142561 0 1 AuxInfo=1/0/N:6,5,4,3,2;7,1/CRV:5.1;2.1/rA:17S1S1PNCCCHHHHHHHHHH/rB:;s2;s3;s3;s5;s1;s5;s5;s6;s6;s6;s4;s4;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9929.inp" -scrdir="/scratch/" chk=000213450-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 000213450 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 32 31 14 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 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 0 1 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 (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| 0.000186 0.000067 0.016788 0.006395 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.469115e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 550.2094350198 114 244 114 41 41 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.142561 AuxInfo=1/0/N:6,5,4,3,2;7,1/CRV:5.1;2.1/rA:17S1S1PNCCCHHHHHHHHHH/rB:;s2;s3;s3;s5;s1;s5;s5;s6;s6;s6;s4;s4;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.742017 0.000000 2.342706 2.087212 0.000000 3.322627 3.147205 1.735554 0.000000 3.234549 3.384097 1.880996 2.883601 0.000000 4.692184 3.791666 2.841707 3.362639 1.538327 0.000000 1.885950 3.593185 3.231699 4.211652 4.622903 5.921964 0.000000 3.267286 3.537979 2.420116 3.800359 1.103361 2.205218 4.533024 0.000000 3.191444 4.292547 2.443196 3.038550 1.106242 2.207336 4.877300 1.786447 0.000000 5.401293 4.801781 3.820486 4.352388 2.175645 1.105084 6.760373 2.554296 2.546812 0.000000 5.031995 4.097891 3.051537 2.955549 2.194986 1.103653 6.268807 3.122335 2.569451 1.791936 0.000000 5.080878 3.321684 3.045220 3.751688 2.189685 1.103892 6.010893 2.549811 3.121266 1.790016 1.788077 0.000000 3.414943 4.107340 2.422668 1.022029 3.224529 3.802239 4.552574 4.181948 3.012473 4.648098 3.308160 4.411745 0.000000 4.000805 3.133104 2.384436 1.021256 3.743509 4.017371 4.502138 4.615090 4.025337 5.060399 3.516475 4.201669 1.738153 0.000000 2.471967 2.693622 2.944890 4.056896 4.459993 5.575978 1.107262 4.359951 4.952341 6.478579 5.947427 5.473948 4.629268 4.207613 0.000000 2.446613 4.355245 4.086428 5.225762 5.223232 6.588628 1.100326 4.923597 5.454188 7.331801 7.060079 6.661096 5.530725 5.575526 1.804225 0.000000 2.487275 4.175371 3.785505 4.350807 5.341965 6.593641 1.099342 5.415475 5.499021 7.485481 6.785835 6.726788 4.584445 4.492487 1.812836 1.812702 0.000000 C3H10NPS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.142561 AuxInfo=1/0/N:6,5,4,3,2;7,1/CRV:5.1;2.1/rA:17S1S1PNCCCHHHHHHHHHH/rB:;s2;s3;s3;s5;s1;s5;s5;s6;s6;s6;s4;s4;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 1.7320592 1.0326531 0.8298272 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= 2775 NPrTT= 12420 LenC2= 2604 LenP2D= 8013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 7.17D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 111 111 111 111 111 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1311.69350779465 -1311.65571260544 0.037795189211 -1311.88652536594 -0.230812760503 -1311.92201183871 -0.035486472763 -1311.97317288707 -0.051161048362 -1311.97403780845 -0.000864921381 -1311.97490623394 -0.000868425491 -1311.97493668570 -0.000030451759 -1311.97494031300 -0.000003627299 -1311.97495095767 -0.000010644668 -1311.97495105564 -0.000000097970 -1311.97495099271 0.000000062926 -1311.97495112846 -0.000000135752 -1311.97495113878 -0.000000010321 -1311.97495113922 -0.000000000442 -1311.97495113926 -0.000000000038 -1311.97495113925 0.000000000010 -1311.97495113927 -0.000000000017 -1311.97495114 18 1.307802031044e+03 -4.209486511615e+03 1.039500094412e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22484712. IVT= 59128 IEndB= 59128 NGot= 939524096 MDV= 917977679 LenX= 917977679 LenY= 917964242 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= 6555 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22470486. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.54D-15 1.85D-09 XBig12= 2.78D+02 8.27D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.54D-15 1.85D-09 XBig12= 8.36D+01 1.57D+00. 51 vectors produced by pass 2 Test12= 5.54D-15 1.85D-09 XBig12= 5.26D-01 1.50D-01. 51 vectors produced by pass 3 Test12= 5.54D-15 1.85D-09 XBig12= 1.81D-04 1.69D-03. 29 vectors produced by pass 4 Test12= 5.54D-15 1.85D-09 XBig12= 1.19D-08 1.17D-05. 3 vectors produced by pass 5 Test12= 5.54D-15 1.85D-09 XBig12= 8.34D-13 1.67D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 236 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.996 -4.076 110.288 -5.185 -3.145 74.857 208.208 -38.113 277.200 -19.321 -17.156 129.990 (Enter /mnt/data/applications/G09/g09/l716.exe) PT319.200S 2017-11-17T02:13:59.000+01:00 -88.08341 -88.04767 -76.45367 -14.01375 -9.93159 -9.91584 -9.90078 -7.68357 -7.64808 -6.42709 -5.70648 -5.70293 -5.69278 -5.67466 -5.66132 -5.65979 -4.64384 -4.64352 -4.64129 -0.82390 -0.72485 -0.69942 -0.65281 -0.59547 -0.56552 -0.51686 -0.47848 -0.42793 -0.40756 -0.40094 -0.37812 -0.37052 -0.35096 -0.33241 -0.32072 -0.31804 -0.28976 -0.23466 -0.20706 -0.19949 -0.19628 -0.08118 -0.02367 -0.00098 0.01330 0.04239 0.08222 0.10083 0.11593 0.12635 0.13244 0.15366 0.15798 0.16871 0.17309 0.17808 0.18592 0.25199 0.25281 0.25952 0.26330 0.26693 0.27998 0.28696 0.30742 0.40856 0.43069 0.43609 0.48160 0.49417 0.50110 0.51967 0.56643 0.58094 0.61035 0.61692 0.62888 0.65979 0.66400 0.73490 0.76393 0.87428 0.88816 0.91042 0.92457 0.94569 1.00702 1.03821 1.04840 1.07203 1.08650 1.09231 1.13522 1.15067 1.24162 4.63283 4.69038 4.73592 5.12848 5.13156 5.14611 5.17226 5.19522 5.23095 6.28202 7.28431 7.32615 22.51458 22.54241 22.61883 31.39171 166.65788 191.47938 191.54482 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S S P N C C C H H H H H H H H H H -0.022127 -0.274224 0.408341 -0.850187 -0.575081 -0.621690 -0.826165 0.279542 0.251668 0.226419 0.237878 0.245777 0.337786 0.360815 0.290774 0.267271 0.263203 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S S P N C C C -0.022127 -0.274224 0.408341 -0.151585 -0.043871 0.088384 -0.004917 0.00000 -2.88646483e-01 -9.50217252e-01 6.97261790e-01 1.20995825e+02 -4.07634965e+00 1.10288468e+02 -5.18513658e+00 -3.14475872e+00 7.48573708e+01 -9.5737 -0.0008 0.0011 0.0033 6.2778 11.3093 39.2874 83.7652 113.3485 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 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 38.3711 83.7426 113.3283 119.6100 135.7283 175.2830 181.6634 221.9856 235.8841 261.3514 270.1212 306.7051 423.3036 468.4917 514.5778 650.9683 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