Gaussian 09 GINC-KIMIK2033 CBGUSER 000222956 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 142.15729999999996 0 1 AuxInfo=1/0/N:8,9,7,10,6,3,5,4,2,1/CRV:4.2,5.3,6.3,7.3,8.3,9.1/rA:19SN1C3C3C3C3CCCC2HHHHHHHHH/rB:;;s1s3;s1;s3s5;s4;s3;s5;s2s7;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15520.inp" -scrdir="/scratch/" chk=000222956.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 000222956 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 4 5 10 4 6 8 7 6 9 11 10 12 13 14 15 16 17 18 19 1.75 1.7596 1.1552 1.367 1.4539 1.4836 1.4813 1.359 1.4685 1.0808 1.458 1.1198 1.1215 1.1019 1.1001 1.0983 1.1031 1.1025 1.102 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 A31 4 4 4 6 1 1 3 1 1 6 3 3 5 4 4 4 10 10 12 3 3 3 14 14 15 5 5 5 17 17 18 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 6 8 8 3 7 7 6 9 9 5 11 11 10 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 92.7514 113.0158 126.0736 120.9101 110.3878 119.3666 130.2456 109.8694 119.353 130.7772 113.9724 121.0451 124.9823 111.5627 111.5599 109.9507 109.2945 109.4767 104.7662 110.9209 111.35 112.9266 107.1377 106.728 107.4782 111.8715 112.107 112.0225 106.9923 106.7114 106.7799 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|estimate D2E/DX2 A32 A33 2 2 10 10 7 7 14 14 -1 -2 179.9775 estimate D2E/DX2|estimate D2E/DX2 180.3058 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 D31 D32 D33 D34 5 5 4 4 6 6 8 8 4 4 8 8 4 4 4 6 6 6 1 1 1 3 3 3 1 1 9 9 1 1 1 6 6 6 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 4 4 5 5 4 4 4 4 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 9 9 9 9 9 9 3 7 6 9 1 7 1 7 5 11 5 11 14 15 16 14 15 16 10 12 13 10 12 13 3 11 3 11 17 18 19 17 18 19 -0.5407 179.5288 0.3862 -179.8122 0.5526 -179.5268 -179.1701 0.7506 -0.2724 179.881 179.4664 -0.3802 119.7132 -121.0684 -0.0399 -59.9893 59.2291 -179.7424 108.9942 -13.5641 -129.3477 -70.9204 166.5213 50.7377 -0.1428 179.6968 -179.9144 -0.0749 -62.1195 58.0761 178.1045 117.6341 -122.1703 -2.1418 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 96 114 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 19 19 19 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= 3403 NPrTT= 16889 LenC2= 3236 LenP2D= 11244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.39D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00539 0.01176 0.01468 0.01596 0.01688 0.02045 0.03212 0.03602 0.06337 0.07194 0.07299 0.07381 0.07477 0.07572 0.07941 0.08734 0.13459 0.15846 0.16008 0.16012 0.16037 0.16105 0.16249 0.16404 0.16483 0.20194 0.23200 0.23300 0.24434 0.25112 0.26162 0.27173 0.29362 0.31434 0.31625 0.33366 0.33424 0.33467 0.33521 0.33708 0.33903 0.34590 0.35552 0.35818 0.36661 0.36965 0.39062 0.48548 0.52655 1.35494 RFO step: Lambda=-4.12887109D-08. 1 2 3 0.00201393 0.00000507 0.00000000 0.00000489 0.00000012 0.00000012 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 A31 A32 A33 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 D31 D32 D33 D34 3.42324 3.42466 2.25496 2.62463 2.74219 2.85956 2.86294 2.61559 2.84042 2.06757 2.80025 2.08999 2.09193 2.09077 2.08905 2.08469 2.08999 2.09020 2.08588 1.57997 1.96172 2.18100 2.14031 1.94776 2.08402 2.25114 1.92130 2.09874 2.26314 2.01399 2.13910 2.13010 1.97760 1.93615 1.91830 1.88878 1.88501 1.85308 1.93397 1.93722 1.96269 1.87385 1.86922 1.88312 1.95325 1.95427 1.91613 1.87511 1.88071 1.88135 3.13012 3.13890 -0.00711 -3.12598 0.00346 -3.13518 0.00883 3.12496 -3.11460 0.00152 -0.00641 3.13486 3.11751 -0.02440 1.92299 -2.27984 -0.16838 -1.19867 0.88168 2.99314 1.67199 -0.45657 -2.50058 -1.44242 2.71221 0.66820 0.00084 -3.14044 3.13912 -0.00215 -1.05514 1.05149 3.14050 2.09005 -2.08651 0.00250 -0.00003 0.00001 -0.00013 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00038 -0.00005 -0.00004 0.00007 -0.00009 0.00004 -0.00007 0.00002 0.00006 -0.00002 0.00004 0.00002 -0.00004 -0.00002 -0.00004 0.00000 -0.00004 -0.00004 -0.00003 -0.00004 -0.00019 0.00039 -0.00020 0.00020 0.00023 -0.00043 -0.00001 0.00019 -0.00018 0.00005 0.00004 -0.00009 -0.00001 0.00008 -0.00016 -0.00017 0.00008 0.00019 0.00006 -0.00015 0.00021 0.00001 -0.00001 -0.00014 -0.00004 -0.00002 -0.00021 0.00008 0.00010 0.00010 -0.00008 0.00000 0.00012 -0.00008 -0.00010 -0.00013 -0.00011 0.00013 -0.00010 0.00014 0.00004 0.00008 0.00003 0.00008 -0.00332 -0.00336 -0.00350 -0.00331 -0.00335 -0.00348 -0.00142 -0.00125 -0.00144 -0.00168 -0.00151 -0.00170 0.00006 0.00001 0.00010 0.00005 0.00014 0.00021 0.00018 0.00010 0.00017 0.00014 -0.00006 0.00007 -0.00003 -0.00001 0.00004 0.00003 0.00005 0.00001 0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00008 0.00003 -0.00005 0.00003 -0.00005 0.00003 0.00001 -0.00011 0.00008 0.00003 0.00004 0.00009 -0.00013 -0.00006 0.00008 0.00007 -0.00002 -0.00008 0.00000 0.00004 -0.00004 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00008 0.00001 0.00001 0.00008 0.00000 -0.00001 -0.00001 -0.00009 0.00010 0.00002 0.00002 -0.00003 -0.00009 -0.00014 -0.00223 -0.00220 -0.00224 -0.00211 -0.00208 -0.00212 0.00072 0.00073 0.00062 0.00080 0.00081 0.00071 -0.00001 0.00004 0.00000 0.00005 -0.00031 -0.00030 -0.00030 -0.00033 -0.00032 -0.00031 -0.00044 0.00002 -0.00007 0.00006 -0.00005 0.00007 -0.00002 0.00004 0.00010 -0.00002 0.00005 0.00000 -0.00004 -0.00002 -0.00006 0.00001 -0.00005 -0.00005 -0.00003 0.00004 -0.00017 0.00034 -0.00017 0.00015 0.00026 -0.00041 -0.00012 0.00027 -0.00015 0.00009 0.00013 -0.00022 -0.00007 0.00016 -0.00009 -0.00019 0.00000 0.00020 0.00010 -0.00019 0.00019 0.00003 -0.00001 -0.00014 -0.00003 0.00001 -0.00020 0.00007 0.00008 0.00009 0.00000 0.00001 0.00013 -0.00001 -0.00010 -0.00014 -0.00013 0.00004 -0.00001 0.00016 0.00005 0.00005 -0.00006 -0.00006 -0.00555 -0.00556 -0.00574 -0.00542 -0.00543 -0.00561 -0.00070 -0.00053 -0.00082 -0.00088 -0.00070 -0.00099 0.00005 0.00005 0.00010 0.00010 -0.00017 -0.00009 -0.00011 -0.00023 -0.00015 -0.00017 3.42279 3.42469 2.25489 2.62469 2.74214 2.85963 2.86292 2.61563 2.84052 2.06755 2.80031 2.09000 2.09189 2.09075 2.08899 2.08469 2.08995 2.09015 2.08584 1.58001 1.96155 2.18134 2.14014 1.94792 2.08428 2.25072 1.92118 2.09901 2.26299 2.01408 2.13923 2.12988 1.97752 1.93631 1.91822 1.88859 1.88501 1.85328 1.93407 1.93703 1.96288 1.87388 1.86921 1.88298 1.95321 1.95428 1.91592 1.87518 1.88079 1.88143 3.13011 3.13891 -0.00698 -3.12598 0.00336 -3.13533 0.00870 3.12499 -3.11461 0.00168 -0.00636 3.13491 3.11745 -0.02446 1.91744 -2.28540 -0.17412 -1.20409 0.87625 2.98754 1.67129 -0.45709 -2.50139 -1.44329 2.71151 0.66721 0.00089 -3.14039 3.13922 -0.00205 -1.05531 1.05140 3.14038 2.08983 -2.08666 0.00233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000017 0.009783 0.002014 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.933507e-07 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 1 2 3 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 4 5 10 4 6 8 7 6 9 11 10 12 13 14 15 16 17 18 19 1.8115 1.8123 1.1933 1.3889 1.4511 1.5132 1.515 1.3841 1.5031 1.0941 1.4818 1.106 1.107 1.1064 1.1055 1.1032 1.106 1.1061 1.1038 -DE/DX = 0.0|-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 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 A31 4 4 4 6 1 1 3 1 1 6 3 3 5 4 4 4 10 10 12 3 3 3 14 14 15 5 5 5 17 17 18 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 6 8 8 3 7 7 6 9 9 5 11 11 10 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 90.5256 112.3984 124.9622 122.6309 111.5985 119.4054 128.9806 110.0824 120.2492 129.6682 115.3929 122.5614 122.0457 113.308 110.933 109.9107 108.2189 108.0031 106.1739 110.8082 110.9944 112.4536 107.3635 107.0983 107.8946 111.9129 111.9712 109.7859 107.436 107.7567 107.7933 -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|-DE/DX = 0.0 A32 2 10 7 14 -1 179.3425 -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 D30 D31 D32 D33 5 5 4 4 6 6 8 8 4 4 8 8 4 4 4 6 6 6 1 1 1 3 3 3 1 1 9 9 1 1 1 6 6 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 5 5 4 4 4 4 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 9 9 9 9 9 3 7 6 9 1 7 1 7 5 11 5 11 14 15 16 14 15 16 10 12 13 10 12 13 3 11 3 11 17 18 19 17 18 -0.4074 -179.1054 0.1984 -179.6327 0.506 179.0468 -178.4537 0.0871 -0.3674 179.6145 178.6203 -1.3979 110.1791 -130.6253 -9.6477 -68.6788 50.5168 171.4945 95.7982 -26.1593 -143.2726 -82.6444 155.3981 38.2848 0.048 -179.9339 179.8585 -0.1235 -60.4549 60.246 179.9373 119.7511 -119.5479 -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|-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 0 142.15729999999996 AuxInfo=1/0/N:8,9,7,10,6,3,5,4,2,1/CRV:4.2,5.3,6.3,7.3,8.3,9.1/rA:19SN1C3C3C3C3CCCC2HHHHHHHHH/rB:;;s1s3;s1;s3s5;s4;s3;s5;s2s7;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.643527 0.000000 2.568640 4.049527 0.000000 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 0.74102 1.22738 0.97745 1.00715 1.08228 0.86589 1.79220 1.80009 1.80555 0.21115 0.20987 0.20953 0.62855 0.73139 0.79418 0.32637 0.54979 0.80189 1.16035 0.82966 0.94796 0.72127 0.93542 0.82945 0.98338 0.18852 0.20825 0.18004 1.17434 0.81405 0.75538 0.31375 0.89684 0.90162 0.81032 -0.07979 -0.19308 0.14470 1.17426 0.81399 0.73328 0.61867 0.87225 0.87217 0.89130 -0.00257 0.02335 0.27866 1.17436 0.81403 0.75702 0.49415 0.88068 0.89970 0.82878 -0.06190 -0.00303 0.24532 1.17432 0.81407 0.74879 0.48643 0.90343 0.91607 0.82810 0.14974 0.10631 0.23910 1.17416 0.81425 0.72068 0.69498 0.87367 0.96292 0.88815 0.06596 0.24621 0.12350 1.17414 0.81431 0.72260 0.72554 0.92947 0.89326 0.93265 0.21999 0.17633 0.22860 1.17414 0.81435 0.72240 0.71459 0.88394 0.93625 0.93468 0.14352 0.24020 0.20508 1.17460 0.81377 0.78245 0.29921 0.85907 0.79354 0.89113 0.16166 0.20847 0.14189 0.51830 0.21659 0.49771 0.23639 0.49640 0.23753 0.50868 0.24708 0.51059 0.25467 0.51353 0.25578 0.50748 0.24942 0.50808 0.25198 0.50841 0.25005 -3.3117 -0.9346 -2.3375 4.1599 -71.4382 -62.6258 -68.6192 -1.3295 -11.2574 -1.5271 -3.8771 4.9353 -1.0581 -1.3295 -11.2574 -1.5271 -50.5514 -20.5726 5.5781 6.9890 -1.2955 -22.3006 5.9821 -4.6369 4.8524 -1.6093 -1811.2990 -626.6312 -216.1317 62.8825 -122.7904 96.5662 36.0517 -28.2509 34.7135 -365.2200 -340.2426 -135.6302 1.2321 -12.1282 27.3669 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.15729999999996 AuxInfo=1/0/N:8,9,7,10,6,3,5,4,2,1/CRV:4.2,5.3,6.3,7.3,8.3,9.1/rA:19SN1C3C3C3C3CCCC2HHHHHHHHH/rB:;;s1s3;s1;s3s5;s4;s3;s5;s2s7;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.612732 0.000000 2.657596 4.282055 0.000000 1.811499 3.553363 1.388893 0.000000 1.812255 5.671596 2.396673 2.574107 0.000000 2.631087 5.409659 1.451106 2.360226 1.384109 0.000000 2.876057 2.675057 2.621363 1.515001 4.052635 3.837545 0.000000 4.134456 4.465420 1.513214 2.574399 3.815306 2.600697 3.209649 0.000000 2.878888 6.992334 3.858357 4.044606 1.503085 2.613632 5.483232 5.198189 0.000000 3.704186 1.193273 3.390019 2.503519 4.839059 4.589351 1.481830 3.730939 6.226913 0.000000 3.688663 6.241480 2.238699 3.386474 2.172529 1.094113 4.809561 2.877685 2.933123 5.495128 0.000000 2.910098 3.202588 3.465621 2.171563 4.418525 4.495131 1.105976 4.224126 5.723450 2.108028 5.532368 0.000000 3.734040 3.195323 2.852000 2.159395 4.676176 4.212232 1.107003 2.979087 6.145909 2.106007 5.059524 1.769383 0.000000 4.684374 4.466773 2.168732 3.237111 4.221162 2.978790 3.855659 1.106387 5.510134 3.996684 3.053931 4.931693 3.753927 0.000000 4.751775 5.542682 2.170383 3.347913 4.166193 2.863602 4.062614 1.105477 5.417843 4.761066 2.831085 4.986076 3.680256 1.782186 0.000000 4.506622 4.001250 2.186766 2.739015 4.581172 3.518466 2.810001 1.103168 6.037334 3.264625 3.937785 3.830771 2.286208 1.777294 1.785637 0.000000 3.149830 7.014079 4.468501 4.496717 2.173302 3.333072 5.846886 5.832018 1.105978 6.385872 3.694926 6.044144 6.644999 6.013539 6.195624 6.640207 0.000000 3.149162 7.613909 4.467630 4.492640 2.174106 3.332823 5.848436 5.840200 1.106086 6.755821 3.694632 5.914228 6.475654 6.303832 5.974962 6.605290 1.783175 0.000000 3.816254 7.642662 4.179689 4.684494 2.144963 2.760392 6.183659 5.318172 1.103798 6.907124 2.641471 6.551129 6.741028 5.528098 5.376245 6.275413 1.784984 1.785488 0.000000 1.9009570 0.7600743 0.6076949 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= 123 123 123 123 123 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 16889 LenC2= 3226 LenP2D= 11158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.54D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -762.167336128197 -762.169258379253 -0.001922251056 -762.363520061627 -0.194261682374 -762.346915907830 0.016604153797 -762.430712343991 -0.083796436161 -762.439631306302 -0.008918962312 -762.440239063763 -0.000607757461 -762.440261520204 -0.000022456441 -762.440262956239 -0.000001436035 -762.440353873117 -0.000090916878 -762.440353867278 0.000000005839 -762.440353881264 -0.000000013986 -762.440354026784 -0.000000145519 -762.440354037223 -0.000000010439 -762.440354038405 -0.000000001182 -762.440354038424 -0.000000000019 -762.440354038427 -0.000000000003 -762.440354038 17 7.601251611043e+02 -2.914828532500e+03 8.309650347784e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30291646e+00 -3.67708188e-01 -9.19641585e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.000447509 0.039304093 -0.010259215 0.054676179 -0.002564024 0.066214532 -0.014289252 -0.011921459 0.006424781 -0.003783952 -0.001779369 -0.001322425 -0.005416734 0.002780433 0.000658448 0.017019618 -0.016668743 -0.000043909 0.011469603 0.000811511 -0.022395224 0.008986473 -0.011553670 0.001510812 -0.020078874 0.007917679 0.004004280 -0.041746186 0.003084876 -0.058890306 -0.007125155 -0.004571814 0.003016073 -0.000586017 -0.006515070 0.005350903 0.000395150 0.004821570 0.006331966 0.000035885 -0.001283394 0.002583443 -0.001939987 -0.003168083 -0.001857453 0.003310007 -0.000109260 -0.000905733 -0.000371848 0.002291055 0.001372361 -0.001114321 0.001592222 -0.002100463 0.001006920 -0.002468553 0.000307128 0.066214532 0.017204002 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -762.450955562627 -762.450966913298 -0.000011350671 -762.450966813311 0.000000099987 -762.450966969918 -0.000000156607 -762.450967000325 -0.000000030406 -762.450967006556 -0.000000006232 -762.450967006782 -0.000000000226 -762.450967006811 -0.000000000029 -762.450967006815 -0.000000000004 -762.450967007 9 7.594493057917e+02 -2.891246913413e+03 8.195899986042e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 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 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 -88.115865 -14.014667 -9.963165 -9.951059 -9.944402 -9.944170 -9.925210 -9.911032 -9.909277 -9.904690 -7.717708 -5.739677 -5.734998 -5.729073 -0.838046 -0.813328 -0.737694 -0.707050 -0.677827 -0.636697 -0.596678 -0.501110 -0.500056 -0.464033 -0.437822 -0.422388 -0.394220 -0.389403 -0.377841 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18.391695 17.453339 17.459652 17.470107 2.178052 1.685795 1.533131 1.607077 1.706777 1.632742 1.678857 1.561575 1.407535 1.305066 1.215382 1.165948 1.270824 0.956737 0.958924 1.112990 1.379596 1.494433 1.381161 1.337682 1.847670 1.869646 1.495027 1.481313 1.595089 1.304841 1.672876 1.817943 1.666015 1.840588 1.525266 2.145793 1.362421 1.173321 1.208246 1.135721 1.233228 1.057296 0.893285 1.160450 1.281721 0.936172 1.273694 1.340542 1.307555 1.406602 1.071370 1.404484 1.141229 1.278394 1.463102 1.747473 1.370768 1.557424 1.793865 1.428693 1.922175 2.008343 1.601369 1.923514 2.108822 1.655851 1.668458 1.939943 2.194681 1.796380 1.626887 1.689609 2.431067 2.521561 2.642280 2.494522 2.281222 2.281479 2.552979 2.282080 2.191247 2.676730 2.643234 3.081396 3.316099 3.071912 2.885168 2.887665 3.262296 3.146313 3.125137 2.575392 2.599701 2.764065 2.805089 2.766647 2.722958 2.634149 2.596502 3.686077 2.890236 2.833758 13.840444 13.893237 13.871275 29.815534 57.411466 57.414047 57.412003 57.397087 57.389929 57.388323 57.394889 57.388825 80.061634 495.319904 7.594493057917D+02 PT961.500S Mon Dec 4 02:54:35 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S N C C C C C C C C H H H H H H H H H 0.238279 0.015690 0.461871 -0.275366 -0.029113 -0.366373 -0.564477 -0.816888 -0.769147 -0.125800 0.265109 0.265895 0.266065 0.244243 0.234742 0.230690 0.243098 0.239944 0.241538 0.00000 -9.94417 -9.92521 -9.91103 -9.90928 -9.90469 -7.71771 -5.73968 -5.73500 -5.72907 -0.83805 -0.81333 -0.73769 -0.70705 -0.67783 -0.63670 -0.59668 -0.50111 -0.50006 -0.46403 -0.43782 -0.42239 -0.39422 -0.38940 -0.37784 -0.37159 -0.36672 -0.33098 -0.32982 -0.31458 -0.30524 -0.30086 -0.29250 -0.28994 -0.22403 -0.20305 -0.05256 -0.01716 -0.01235 -0.00458 0.02045 0.04339 0.06754 0.09628 0.09805 0.11342 0.12843 0.14171 0.14498 0.14975 0.16384 0.16563 0.17059 0.18834 0.19733 0.20136 0.21258 0.24089 0.24500 0.25619 0.26606 0.28656 0.30441 0.31647 0.32783 0.33934 0.36044 0.37268 0.38055 0.38341 0.40087 0.40806 0.41550 0.43255 0.46057 0.46666 0.47503 0.48817 0.51124 0.51647 0.54100 0.57892 0.58747 0.62488 0.63589 0.64581 0.70305 0.73782 0.77140 0.82307 0.86753 0.88294 0.92192 0.92794 0.96068 0.96470 1.00622 1.05040 1.05689 1.07026 1.08549 1.10733 1.12053 1.21137 1.29595 1.30250 1.31336 1.32544 5.09527 5.11781 5.26151 7.46757 22.32308 22.46284 22.51027 22.59808 22.61666 22.61864 22.66824 22.74879 31.48140 191.73557 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 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 -88.11586 -14.01467 -9.96317 -9.95106 -9.94440 -9.94417 -9.92521 -9.91103 -9.90928 -9.90469 -7.71771 -5.73968 -5.73500 -5.72907 -0.83805 -0.81333 -0.73769 -0.70705 -0.67783 -0.63670 -0.59668 -0.50111 -0.50006 -0.46403 -0.43782 -0.42239 -0.39422 -0.38940 -0.37784 -0.37159 -0.36672 -0.33098 -0.32982 -0.31458 -0.30524 -0.30086 -0.29250 -0.28994 -0.22403 -0.20305 -0.05256 -0.01716 -0.01235 -0.00458 0.02045 0.04339 0.06754 0.09628 0.09805 0.11342 0.12843 0.14171 0.14498 0.14975 0.16384 0.16563 0.17059 0.18834 0.19733 0.20136 0.21258 0.24089 0.24500 0.25619 0.26606 0.28656 0.30441 0.31647 0.32783 0.33934 0.36044 0.37268 0.38055 0.38341 0.40087 0.40806 0.41550 0.43255 0.46057 0.46666 0.47503 0.48817 0.51124 0.51647 0.54100 0.57892 0.58747 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0.36877 0.02040 -0.06837 0.03827 -0.51030 0.78578 0.85327 -0.10628 -0.25566 0.31855 0.18885 0.33768 0.20132 -0.22772 0.03181 0.63795 -0.02119 0.16824 0.00424 -0.27338 -0.02869 0.04258 -0.38320 -0.64218 -1.13927 0.14087 -0.24850 -0.02903 0.66452 -0.40767 -0.09023 -0.05935 -1.89202 1.47874 -0.03322 -0.36858 0.22041 -0.38011 0.29769 0.52656 -0.05967 -0.00287 -0.05600 0.04376 0.00182 -0.06793 0.00508 -0.00077 -0.03600 -0.12257 -0.00914 0.07730 0.04372 0.00227 0.00048 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 0.74105 1.22733 0.97815 1.00693 1.08499 0.88204 1.79163 1.79838 1.80565 0.21143 0.21036 0.20976 0.61788 0.70583 0.79133 0.36425 0.54974 0.82056 1.16045 0.82962 0.95471 0.74767 0.91359 0.82766 0.96570 0.20355 0.22185 0.18912 1.17439 0.81408 0.75626 0.33598 0.89285 0.89175 0.79947 -0.07819 -0.21586 0.15542 1.17438 0.81401 0.73137 0.65657 0.85103 0.84323 0.87830 0.01633 0.01311 0.28442 1.17448 0.81405 0.75480 0.53410 0.85726 0.87910 0.81290 -0.04197 -0.00337 0.25216 1.17436 0.81410 0.74942 0.50009 0.90220 0.90469 0.82112 0.14827 0.09475 0.24567 1.17419 0.81423 0.72282 0.70098 0.86301 0.96661 0.87965 0.07755 0.23258 0.12320 1.17418 0.81433 0.72212 0.73193 0.92310 0.88033 0.93132 0.21368 0.17243 0.23346 1.17418 0.81436 0.72285 0.72441 0.86849 0.93391 0.93204 0.14418 0.23246 0.20702 1.17469 0.81383 0.78791 0.32807 0.83832 0.77799 0.87770 0.16228 0.21619 0.13604 0.51251 0.23170 0.50302 0.22996 0.50222 0.23437 0.50650 0.24634 0.50833 0.25939 0.51198 0.26581 0.50621 0.25174 0.50644 0.25415 0.50773 0.25471 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S N C C C C C C C C H H H H H H H H H 0.202719 -0.013908 0.473837 -0.262757 -0.033498 -0.354667 -0.554810 -0.796888 -0.753912 -0.113006 0.255798 0.267020 0.263413 0.247156 0.232278 0.222209 0.242047 0.239413 0.237556 0.00000 -1.33310582e+00 -6.24540368e-01 -9.26810262e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3884 -1.5874 -2.3557 4.4216 -70.9236 -62.8627 -69.5909 -3.6764 -11.7716 -2.1983 -3.1312 4.9297 -1.7985 -3.6764 -11.7716 -2.1983 -54.6775 -30.7941 4.0019 3.5478 -11.7382 -24.1038 4.5271 -8.3216 3.3257 -4.5564 -1855.1095 -673.3304 -223.6232 11.1448 -134.6269 70.4103 20.1000 -34.0108 15.5393 -384.5437 -352.6890 -146.4083 -13.9001 -15.7324 14.8886 0 -762.450967 4.077E-9 2.869E-5 -2.3279728,3.6651342,-1.3371614,-2.733314,-8.7519154,-1.6343459 C01 [X(C8H9N1S1)] -1.3331058 -0.6245404 -0.9268103 @ 0.000030558 -0.000025865 -0.000016779 -0.000080570 -0.000016559 -0.000100583 -0.000007356 0.000025803 -0.000002593 -0.000019229 0.000020745 0.000033485 -0.000032092 -0.000002235 0.000005150 0.000044003 -0.000016115 -0.000014237 -0.000016306 -0.000002609 -0.000017723 0.000010935 -0.000019988 0.000001555 -0.000020521 0.000006344 0.000004630 0.000074664 0.000015272 0.000110738 -0.000007819 0.000013284 -0.000005660 0.000007008 0.000012678 0.000017217 0.000001494 0.000009561 -0.000008800 0.000015473 0.000002393 -0.000013596 0.000001495 0.000006957 0.000007197 -0.000009033 -0.000007310 -0.000013820 -0.000001177 -0.000015904 0.000002098 0.000003877 -0.000003528 0.000015372 0.000004596 -0.000002924 -0.000003651 142.15729999999996 AuxInfo=1/0/N:8,9,7,10,6,3,5,4,2,1/CRV:4.2,5.3,6.3,7.3,8.3,9.1/rA:19SN1C3C3C3C3CCCC2HHHHHHHHH/rB:;;s1s3;s1;s3s5;s4;s3;s5;s2s7;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000222956 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H9NS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 142.15729999999996 0 1 AuxInfo=1/0/N:8,9,7,10,6,3,5,4,2,1/CRV:4.2,5.3,6.3,7.3,8.3,9.1/rA:19SN1C3C3C3C3CCCC2HHHHHHHHH/rB:;;s1s3;s1;s3s5;s4;s3;s5;s2s7;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29134.inp" -scrdir="/scratch/" chk=000222956-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 000222956 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000099 0.000034 0.013402 0.003489 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.635773e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 549.7566353053 126 288 126 40 40 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.15729999999996 AuxInfo=1/0/N:8,9,7,10,6,3,5,4,2,1/CRV:4.2,5.3,6.3,7.3,8.3,9.1/rA:19SN1C3C3C3C3CCCC2HHHHHHHHH/rB:;;s1s3;s1;s3s5;s4;s3;s5;s2s7;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.612732 0.000000 2.657596 4.282056 0.000000 1.811499 3.553363 1.388893 0.000000 1.812255 5.671596 2.396672 2.574107 0.000000 2.631087 5.409659 1.451106 2.360226 1.384108 0.000000 2.876058 2.675057 2.621364 1.515002 4.052636 3.837545 0.000000 4.134456 4.465420 1.513214 2.574399 3.815306 2.600697 3.209650 0.000000 2.878887 6.992334 3.858357 4.044606 1.503085 2.613632 5.483232 5.198189 0.000000 3.704186 1.193273 3.390019 2.503519 4.839058 4.589351 1.481830 3.730938 6.226912 0.000000 3.688662 6.241480 2.238699 3.386474 2.172528 1.094113 4.809561 2.877685 2.933123 5.495128 0.000000 2.910099 3.202588 3.465622 2.171563 4.418526 4.495131 1.105977 4.224126 5.723449 2.108028 5.532369 0.000000 3.734041 3.195323 2.851999 2.159394 4.676176 4.212231 1.107003 2.979086 6.145908 2.106006 5.059523 1.769383 0.000000 4.684373 4.466773 2.168731 3.237111 4.221162 2.978790 3.855659 1.106387 5.510133 3.996684 3.053931 4.931693 3.753926 0.000000 4.751775 5.542682 2.170383 3.347913 4.166192 2.863602 4.062614 1.105477 5.417843 4.761066 2.831085 4.986076 3.680255 1.782186 0.000000 4.506623 4.001250 2.186766 2.739015 4.581172 3.518466 2.810001 1.103168 6.037334 3.264625 3.937785 3.830771 2.286208 1.777294 1.785638 0.000000 3.149829 7.014079 4.468500 4.496717 2.173302 3.333072 5.846886 5.832018 1.105978 6.385872 3.694927 6.044144 6.644999 6.013538 6.195624 6.640207 0.000000 3.149162 7.613909 4.467630 4.492641 2.174107 3.332823 5.848437 5.840200 1.106086 6.755821 3.694632 5.914229 6.475654 6.303832 5.974962 6.605290 1.783176 0.000000 3.816254 7.642662 4.179689 4.684494 2.144963 2.760392 6.183660 5.318172 1.103798 6.907123 2.641471 6.551129 6.741028 5.528098 5.376245 6.275413 1.784984 1.785488 0.000000 C8H9NS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.15729999999996 AuxInfo=1/0/N:8,9,7,10,6,3,5,4,2,1/CRV:4.2,5.3,6.3,7.3,8.3,9.1/rA:19SN1C3C3C3C3CCCC2HHHHHHHHH/rB:;;s1s3;s1;s3s5;s4;s3;s5;s2s7;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 1.9009570 0.7600743 0.6076949 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= 3403 NPrTT= 16889 LenC2= 3226 LenP2D= 11158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.54D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -762.194140101638 -762.171498208343 0.022641893295 -762.360761527961 -0.189263319618 -762.341011404832 0.019750123129 -762.437416930973 -0.096405526141 -762.450101212202 -0.012684281229 -762.450842396559 -0.000741184357 -762.450881509826 -0.000039113266 -762.450888284387 -0.000006774561 -762.450889925631 -0.000001641244 -762.450972888827 -0.000082963196 -762.450973023827 -0.000000135000 -762.450972993664 0.000000030163 -762.450973026824 -0.000000033161 -762.450973028494 -0.000000001669 -762.450973028529 -0.000000000036 -762.450973028535 -0.000000000005 -762.450973028537 -0.000000000003 -762.450973029 18 7.594493083200e+02 -2.891246870706e+03 8.195899540526e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33056464. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.73D-15 1.67D-09 XBig12= 2.13D+02 9.96D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.73D-15 1.67D-09 XBig12= 9.02D+01 2.41D+00. 57 vectors produced by pass 2 Test12= 5.73D-15 1.67D-09 XBig12= 3.43D-01 9.58D-02. 57 vectors produced by pass 3 Test12= 5.73D-15 1.67D-09 XBig12= 1.95D-04 2.14D-03. 36 vectors produced by pass 4 Test12= 5.73D-15 1.67D-09 XBig12= 2.40D-08 3.90D-05. 5 vectors produced by pass 5 Test12= 5.73D-15 1.67D-09 XBig12= 2.20D-12 2.36D-07. 3 vectors produced by pass 6 Test12= 5.73D-15 1.67D-09 XBig12= 5.00D-16 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 272 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.417 -1.626 105.164 2.100 3.376 69.844 225.502 0.309 212.586 2.247 12.955 129.968 (Enter /mnt/data/applications/G09/g09/l716.exe) PT510.400S Mon Dec 4 02:56:55 2017 -88.11586 -14.01467 -9.96317 -9.95107 -9.94440 -9.94417 -9.92521 -9.91103 -9.90927 -9.90469 -7.71771 -5.73968 -5.73500 -5.72907 -0.83805 -0.81333 -0.73769 -0.70705 -0.67783 -0.63670 -0.59668 -0.50111 -0.50006 -0.46403 -0.43782 -0.42239 -0.39422 -0.38940 -0.37784 -0.37159 -0.36672 -0.33098 -0.32982 -0.31457 -0.30524 -0.30087 -0.29251 -0.28994 -0.22403 -0.20305 -0.05256 -0.01716 -0.01236 -0.00458 0.02045 0.04339 0.06754 0.09629 0.09805 0.11343 0.12843 0.14171 0.14497 0.14977 0.16384 0.16564 0.17059 0.18834 0.19734 0.20137 0.21258 0.24091 0.24500 0.25619 0.26607 0.28654 0.30441 0.31651 0.32783 0.33935 0.36044 0.37268 0.38056 0.38341 0.40089 0.40807 0.41551 0.43253 0.46053 0.46667 0.47503 0.48815 0.51125 0.51649 0.54100 0.57891 0.58748 0.62488 0.63589 0.64581 0.70305 0.73781 0.77140 0.82304 0.86754 0.88294 0.92193 0.92794 0.96068 0.96471 1.00621 1.05041 1.05689 1.07027 1.08549 1.10733 1.12053 1.21138 1.29596 1.30250 1.31337 1.32545 5.09530 5.11782 5.26154 7.46758 22.32308 22.46283 22.51027 22.59807 22.61666 22.61864 22.66825 22.74879 31.48140 191.73557 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S N C C C C C C C C H H H H H H H H H 0.202658 -0.013877 0.473943 -0.262781 -0.033359 -0.354798 -0.554769 -0.796882 -0.753924 -0.113069 0.255809 0.267022 0.263410 0.247141 0.232265 0.222203 0.242047 0.239410 0.237551 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S N C C C C C C C C 0.202658 -0.013877 0.473943 -0.262781 -0.033359 -0.098988 -0.024337 -0.095273 -0.034917 -0.113069 0.00000 1.25043108e+00 7.18275415e-01 -9.72974716e-01 1.31416780e+02 -1.62598359e+00 1.05163865e+02 2.09988061e+00 3.37600096e+00 6.98435939e+01 -11.3806 -10.7547 -0.0024 -0.0018 0.0013 3.4789 16.5188 62.2504 76.5033 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 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 15.7819 62.1943 76.5016 101.4147 167.7232 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