Gaussian 09 GINC-KIMIK2031 CBGUSER 000230327 EM64L-G09RevD.01 4-Jan-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 164.14139999999998 0 1 AuxInfo=1/0/N:6,8,9,7,10,11,5,4,2,3,1/CRV:5.3,6.3,8.2,10.1/rA:21SOO1N2NCCCCC3C3HHHHHHHHHH/rB:;;;;;s4s6;s1s6;s1;s4s5s9;s2s3s7;s6;s6;s7;s8;s8;s9;s9;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25878.inp" -scrdir="/scratch/" chk=000230327.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 000230327 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 0 0 0 2 2 0 0 0 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 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 R20 R21 1 1 2 2 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 8 9 11 21 11 7 10 10 19 20 7 8 12 13 11 14 15 16 10 17 18 1.8163 1.8054 1.3783 0.993 1.2038 1.4669 1.3032 1.4226 1.0191 1.0124 1.5433 1.5168 1.1122 1.1149 1.5347 1.1258 1.112 1.1061 1.5045 1.1094 1.1112 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 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 A34 A35 A36 8 11 7 10 10 19 7 7 7 8 8 12 4 4 4 6 6 11 1 1 1 6 6 15 1 1 1 10 10 17 4 4 5 2 2 3 1 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 9 21 10 19 20 20 8 12 13 12 13 13 6 11 14 11 14 14 6 15 16 15 16 16 10 17 18 17 18 18 5 9 9 3 7 7 103.3769 112.961 122.6564 114.8072 115.3485 111.3597 112.9789 109.4806 109.179 109.3763 111.0483 104.422 113.5255 103.2383 112.2237 108.6949 110.5405 108.1907 111.8996 105.3442 110.4534 110.5714 112.0219 106.1903 108.223 112.1645 107.5375 110.7358 113.4409 104.743 117.0929 127.8873 114.885 120.112 108.4104 131.4122 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|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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 9 9 9 8 8 8 21 21 10 10 10 7 7 19 19 20 20 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 4 4 6 6 14 14 1 1 17 17 18 18 1 1 1 1 1 1 2 2 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 9 9 9 11 11 7 7 7 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 6 15 16 10 17 18 3 7 6 11 14 5 9 4 9 4 9 4 11 14 4 11 14 4 11 14 1 15 16 1 15 16 1 15 16 2 3 2 3 2 3 4 5 4 5 4 5 -68.6846 171.1163 56.8532 77.5519 -44.9016 -159.5419 5.5508 -177.0656 71.0439 -171.4693 -55.2022 173.0644 -2.4686 7.5043 -176.381 139.0304 -44.8549 -85.236 160.4973 41.8946 152.6066 38.3398 -80.2628 38.8564 -75.4104 165.987 71.5392 -171.3643 -53.1313 -166.2449 -49.1484 69.0846 -51.5218 65.5747 -176.1923 100.5713 -82.447 -138.5982 38.3835 -18.526 158.4558 -65.4936 118.8901 57.828 -117.7882 175.2626 -0.3537 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|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-06 114 126 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 21 21 21 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= 4095 NPrTT= 20360 LenC2= 3868 LenP2D= 13278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.35D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00449 0.00683 0.00837 0.01367 0.01565 0.01617 0.01984 0.02895 0.03583 0.03889 0.04641 0.04857 0.04956 0.05420 0.05905 0.06754 0.07272 0.07851 0.08581 0.09670 0.10571 0.11607 0.11967 0.12876 0.14816 0.15513 0.15766 0.16056 0.16201 0.19260 0.20699 0.22673 0.24003 0.24826 0.25057 0.25595 0.26324 0.28211 0.29147 0.30434 0.30991 0.31892 0.32122 0.32385 0.32414 0.32576 0.32661 0.33034 0.35556 0.42452 0.44745 0.46720 0.49049 0.49410 0.67398 0.97660 RFO step: Lambda=-1.77954786D-07. 1 2 3 0.00159548 0.00000400 0.00000000 0.00000387 0.00000192 0.00000192 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A34 A35 A36 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3.59219 3.58377 2.64305 1.88193 2.36051 2.80156 2.48227 2.62330 1.92559 1.91894 2.93550 2.90510 2.09353 2.08671 2.89941 2.10792 2.08560 2.08970 2.87829 2.08655 2.08290 1.72398 1.90491 2.08529 2.05638 2.12701 2.08918 1.98673 1.89730 1.89885 1.88049 1.93461 1.86135 1.98451 1.84125 1.95664 1.92741 1.89590 1.85332 2.02228 1.80025 1.87022 1.93151 1.94260 1.88781 1.95244 1.87802 1.84502 1.93472 1.96417 1.88468 2.06962 2.20224 2.01123 2.13169 1.93350 2.21799 -1.04531 3.12483 1.13472 1.32681 -0.80224 -2.81282 0.07236 -3.07459 1.30532 -2.86329 -0.85367 -3.14113 -0.01453 0.02812 -3.10009 3.01314 -0.11507 -1.54619 2.67130 0.64545 2.64107 0.57538 -1.45047 0.62051 -1.44519 2.81215 1.18172 -3.06047 -0.96063 -2.99609 -0.95509 1.14474 -0.96557 1.07543 -3.10792 1.30104 -1.84623 -2.83081 0.30510 -0.77857 2.35734 -1.25480 1.87223 0.84139 -2.31477 2.95411 -0.20205 0.00004 -0.00002 -0.00012 0.00000 0.00004 -0.00006 0.00007 -0.00007 -0.00004 -0.00005 0.00002 -0.00004 0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00002 -0.00005 -0.00001 0.00001 0.00004 0.00000 0.00004 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00006 0.00002 0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00001 0.00003 -0.00005 0.00004 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00026 -0.00025 0.00006 0.00017 -0.00045 0.00001 -0.00007 -0.00020 -0.00024 0.00012 0.00003 -0.00004 0.00002 -0.00023 0.00022 0.00000 -0.00005 -0.00006 0.00003 0.00000 0.00036 -0.00013 -0.00005 -0.00024 -0.00020 -0.00016 -0.00016 0.00008 -0.00001 0.00015 -0.00011 0.00007 0.00009 0.00048 -0.00019 -0.00015 -0.00012 -0.00011 -0.00030 0.00006 0.00000 0.00005 0.00016 0.00004 0.00002 0.00018 -0.00015 0.00013 -0.00013 -0.00005 0.00004 -0.00004 0.00000 -0.00041 0.00030 0.00011 -0.00011 -0.00004 -0.00011 0.00002 -0.00027 -0.00022 -0.00045 -0.00001 0.00092 0.00111 0.00116 -0.00152 -0.00108 0.00049 0.00009 -0.00401 -0.00441 -0.00021 -0.00078 -0.00049 -0.00036 -0.00093 -0.00063 -0.00048 -0.00105 -0.00075 -0.00029 -0.00038 -0.00020 -0.00019 -0.00028 -0.00009 -0.00008 -0.00017 0.00001 -0.00399 -0.00353 -0.00366 -0.00320 -0.00395 -0.00349 0.00095 0.00139 0.00128 0.00172 0.00122 0.00165 0.00018 -0.00001 -0.00013 -0.00005 0.00005 0.00004 0.00004 -0.00003 0.00013 0.00015 0.00002 -0.00012 0.00000 -0.00002 0.00006 0.00000 0.00001 -0.00002 -0.00003 -0.00003 0.00002 0.00011 -0.00004 0.00006 -0.00002 -0.00022 -0.00015 0.00003 -0.00013 -0.00003 0.00017 -0.00004 0.00001 -0.00025 0.00030 0.00034 0.00005 -0.00029 -0.00013 0.00001 -0.00029 0.00002 0.00007 0.00009 0.00009 -0.00018 0.00008 0.00003 0.00001 0.00022 -0.00016 -0.00008 -0.00003 0.00010 0.00005 0.00006 -0.00011 0.00006 0.00017 0.00019 0.00002 0.00007 0.00021 0.00018 -0.00057 0.00055 0.00067 0.00086 -0.00059 -0.00058 0.00031 0.00030 -0.00257 -0.00258 0.00003 -0.00022 0.00007 -0.00011 -0.00036 -0.00007 -0.00003 -0.00028 0.00001 -0.00021 -0.00054 -0.00032 -0.00024 -0.00057 -0.00035 -0.00016 -0.00049 -0.00027 0.00032 -0.00048 0.00023 -0.00057 -0.00016 -0.00096 0.00027 0.00028 0.00025 0.00026 0.00021 0.00022 0.00017 -0.00027 -0.00038 0.00001 0.00022 -0.00042 0.00005 -0.00010 -0.00007 -0.00010 0.00014 -0.00009 -0.00004 0.00001 -0.00017 0.00023 0.00001 -0.00007 -0.00009 -0.00001 0.00002 0.00048 -0.00017 0.00001 -0.00028 -0.00043 -0.00032 -0.00013 -0.00005 -0.00004 0.00032 -0.00016 0.00007 -0.00016 0.00079 0.00015 -0.00010 -0.00041 -0.00024 -0.00029 -0.00024 0.00002 0.00012 0.00025 0.00012 -0.00016 0.00026 -0.00012 0.00014 0.00010 -0.00021 -0.00003 -0.00007 0.00011 -0.00036 0.00037 -0.00001 -0.00005 0.00013 0.00008 0.00005 -0.00020 -0.00001 -0.00027 -0.00058 0.00147 0.00178 0.00202 -0.00211 -0.00166 0.00079 0.00039 -0.00659 -0.00699 -0.00018 -0.00101 -0.00042 -0.00046 -0.00129 -0.00070 -0.00050 -0.00133 -0.00074 -0.00051 -0.00092 -0.00052 -0.00043 -0.00085 -0.00044 -0.00025 -0.00066 -0.00026 -0.00367 -0.00401 -0.00343 -0.00377 -0.00411 -0.00445 0.00122 0.00166 0.00153 0.00197 0.00143 0.00187 3.59236 3.58349 2.64267 1.88194 2.36073 2.80114 2.48232 2.62320 1.92552 1.91884 2.93564 2.90501 2.09349 2.08672 2.89923 2.10815 2.08561 2.08964 2.87820 2.08654 2.08292 1.72446 1.90474 2.08531 2.05610 2.12658 2.08887 1.98660 1.89725 1.89882 1.88080 1.93445 1.86143 1.98435 1.84204 1.95679 1.92731 1.89549 1.85308 2.02199 1.80001 1.87024 1.93163 1.94285 1.88794 1.95228 1.87827 1.84490 1.93486 1.96426 1.88446 2.06959 2.20217 2.01134 2.13133 1.93386 2.21798 -1.04537 3.12496 1.13480 1.32686 -0.80244 -2.81283 0.07209 -3.07517 1.30678 -2.86151 -0.85165 3.13994 -0.01619 0.02891 -3.09970 3.00655 -0.12206 -1.54637 2.67029 0.64503 2.64061 0.57409 -1.45118 0.62000 -1.44652 2.81140 1.18121 -3.06139 -0.96115 -2.99653 -0.95594 1.14430 -0.96582 1.07477 -3.10818 1.29737 -1.85024 -2.83425 0.30133 -0.78268 2.35290 -1.25358 1.87389 0.84292 -2.31279 2.95553 -0.20018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000026 0.008564 0.001595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.851716e-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 R20 R21 1 1 2 2 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 8 9 11 21 11 7 10 10 19 20 7 8 12 13 11 14 15 16 10 17 18 1.9009 1.8964 1.3986 0.9959 1.2491 1.4825 1.3136 1.3882 1.019 1.0155 1.5534 1.5373 1.1079 1.1042 1.5343 1.1155 1.1037 1.1058 1.5231 1.1042 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 A32 A33 A34 A35 A36 8 11 7 10 10 19 7 7 7 8 8 12 4 4 4 6 6 11 1 1 1 6 6 15 1 1 1 10 10 17 4 4 5 2 2 3 1 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 9 21 10 19 20 20 8 12 13 12 13 13 6 11 14 11 14 14 6 15 16 15 16 16 10 17 18 17 18 18 5 9 9 3 7 7 98.7768 109.1431 119.4785 117.8221 121.8687 119.7014 113.831 108.7074 108.7963 107.7439 110.845 106.6476 113.7041 105.4958 112.1071 110.4326 108.6268 106.1873 115.8683 103.1467 107.1558 110.6676 111.3027 108.1637 111.8668 107.6024 105.7121 110.8515 112.5385 107.9841 118.5806 126.1791 115.2352 122.1367 110.7812 127.0813 -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 = -0.0001|-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 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 9 9 9 8 8 8 21 21 10 10 10 7 7 19 19 20 20 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 4 4 6 6 14 14 1 1 17 17 18 1 1 1 1 1 1 2 2 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 8 8 8 9 9 9 11 11 7 7 7 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 6 15 16 10 17 18 3 7 6 11 14 5 9 4 9 4 9 4 11 14 4 11 14 4 11 14 1 15 16 1 15 16 1 15 16 2 3 2 3 2 3 4 5 4 5 4 -59.8921 179.0395 65.0145 76.0206 -45.9651 -161.1628 4.1457 -176.1609 74.7892 -164.0542 -48.9118 180.0266 -0.8327 1.611 -177.6222 172.6401 -6.5931 -88.5903 153.0541 36.9815 151.3222 32.9666 -83.106 35.5525 -82.8032 161.1242 67.7074 -175.3517 -55.0401 -171.6635 -54.7226 65.589 -55.3233 61.6176 -178.0708 74.544 -105.7814 -162.1936 17.4809 -44.6086 135.0659 -71.8948 107.2709 48.2079 -132.6263 169.2578 -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|-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 0 164.14139999999998 AuxInfo=1/0/N:6,8,9,7,10,11,5,4,2,3,1/CRV:5.3,6.3,8.2,10.1/rA:21SOO1N2NCCCCC3C3HHHHHHHHHH/rB:;;;;;s4s6;s1s6;s1;s4s5s9;s2s3s7;s6;s6;s7;s8;s8;s9;s9;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.675168 0.000000 5.447794 2.239124 0.000000 3.281527 3.122775 3.102764 0.000000 3.723005 5.192190 5.272547 2.326077 0.000000 2.766761 3.576337 2.977766 2.518127 4.479924 0.000000 3.341326 2.364568 2.499639 1.466906 3.708977 1.543320 0.000000 1.816321 4.695268 4.474292 3.294086 4.717370 1.516833 2.551550 0.000000 1.805396 5.045805 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S 0.74101 1.22740 0.97694 1.00887 1.06980 0.83460 1.79800 1.79677 1.80274 0.21120 0.21114 0.21038 0.69270 0.67991 0.75478 0.56460 0.49277 0.66356 1.13232 0.85942 0.95266 0.87278 1.05650 1.23514 1.17252 0.26574 0.48860 0.38458 1.13245 0.85922 0.97558 0.82509 1.22200 1.04671 1.14425 0.35700 0.36684 0.26368 1.15965 0.83047 0.87344 0.72189 0.96288 1.02766 0.96210 0.04344 0.17464 0.28553 1.15929 0.83108 0.83894 0.76730 0.98040 0.96372 1.15220 0.16935 0.22016 0.51279 1.17427 0.81423 0.72446 0.60093 0.88994 0.87962 0.90023 0.12197 0.14326 0.14864 1.17432 0.81407 0.73515 0.59789 0.84369 0.83935 0.93104 0.02767 0.04591 0.15497 1.17427 0.81419 0.71526 0.78543 0.83461 0.89594 0.94315 0.10353 0.18786 0.28197 1.17421 0.81418 0.71466 0.80592 0.93273 0.87262 0.90043 0.26599 0.17018 0.18247 1.17450 0.81422 0.77836 0.26734 0.89290 0.83478 0.78895 0.02629 0.04493 0.19828 1.17464 0.81376 0.81350 0.21982 0.90404 0.72809 0.81434 0.13330 0.17404 0.06809 0.50951 0.26626 0.50263 0.23449 0.50414 0.26730 0.50593 0.21919 0.50887 0.23966 0.50163 0.21722 0.50336 0.21234 0.49443 0.19508 0.50440 0.20408 0.47397 0.15294 -1.4574 0.4288 -1.6630 2.2524 -67.9673 -66.2697 -76.6734 6.1079 -4.8939 -2.2610 2.3362 4.0338 -6.3700 6.1079 -4.8939 -2.2610 82.9800 -49.3552 -11.8874 18.7971 -50.9892 -26.5674 7.1392 -9.4406 13.0040 10.9073 -1485.9546 -748.9941 -267.3802 110.9990 -109.8871 93.6281 -74.5412 -30.9387 -57.2557 -410.6002 -358.4684 -183.7686 -18.6457 -39.4723 19.3528 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.14139999999998 AuxInfo=1/0/N:6,8,9,7,10,11,5,4,2,3,1/CRV:5.3,6.3,8.2,10.1/rA:21SOO1N2NCCCCC3C3HHHHHHHHHH/rB:;;;;;s4s6;s1s6;s1;s4s5s9;s2s3s7;s6;s6;s7;s8;s8;s9;s9;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.813315 0.000000 5.658151 2.318451 0.000000 3.477242 2.940016 3.318107 0.000000 3.734488 4.955907 5.583731 2.323188 0.000000 2.920067 3.751404 2.890040 2.542152 4.426514 0.000000 3.473722 2.415167 2.495104 1.482519 3.691505 1.553399 0.000000 1.900907 4.885413 4.372478 3.376695 4.694041 1.537313 2.589618 0.000000 1.896448 4.837616 5.404086 2.531296 2.459648 3.318219 2.942918 2.882723 0.000000 2.840438 4.033443 4.590231 1.313563 1.388192 3.171506 2.416591 3.439148 1.523126 0.000000 4.975649 1.398642 1.249129 2.401531 4.696221 2.535986 1.534299 3.872260 4.410997 3.631894 0.000000 3.863113 3.833469 2.569336 3.422964 5.474993 1.107851 2.178144 2.151454 4.337935 4.210124 2.571305 0.000000 3.097989 4.263479 3.056504 2.627240 4.285939 1.104239 2.176640 2.188789 3.671551 3.258408 2.959815 1.774150 0.000000 3.548271 2.519053 3.225508 2.164908 4.037489 2.182707 1.115464 2.669278 2.784760 2.705222 2.133675 2.661276 3.071407 0.000000 2.405376 5.789095 4.931914 4.332742 5.574080 2.186102 3.540591 1.103653 3.828287 4.406106 4.662574 2.459465 2.549416 3.705649 0.000000 2.465034 4.834902 4.676330 3.806265 5.160930 2.195763 2.826791 1.105823 3.047761 3.837091 4.040741 2.541563 3.112835 2.458315 1.789358 0.000000 2.466199 4.454270 5.281453 2.824033 3.269003 3.352261 2.803897 2.870668 1.104153 2.176304 4.197021 4.205447 4.000963 2.234963 3.894982 2.633929 0.000000 2.437938 5.750756 6.462758 3.418411 2.558739 4.395393 4.014635 3.821437 1.102224 2.195863 5.443273 5.422576 4.671497 3.800297 4.665031 3.934024 1.784816 0.000000 4.556712 4.913081 5.478159 2.505081 1.018977 4.798311 3.984155 5.328852 3.392248 2.070216 4.702955 5.779836 4.519283 4.495413 6.182720 5.863029 4.130975 3.575898 0.000000 3.819111 5.893023 6.540323 3.250206 1.015460 5.112788 4.519173 5.120650 2.627777 2.108733 5.638981 6.199074 4.973563 4.751858 5.939686 5.563148 3.528572 2.299004 1.759218 0.000000 6.737040 0.995875 2.393629 3.772568 5.757043 4.481490 3.284351 5.720852 5.813527 4.929291 1.965069 4.402557 4.903422 3.471959 6.554291 5.693425 5.450083 6.723423 5.586716 6.722922 0.000000 1.4152883 0.6677122 0.5039767 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 20360 LenC2= 3857 LenP2D= 13215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.08D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -891.677174237025 -891.654998398198 0.022175838828 -891.864034147113 -0.209035748915 -891.772263571779 0.091770575334 -891.920114565092 -0.147850993313 -891.933264106295 -0.013149541203 -891.934153167151 -0.000889060856 -891.934257676757 -0.000104509606 -891.934265112647 -0.000007435890 -891.934363030408 -0.000097917761 -891.934363156101 -0.000000125694 -891.934363225526 -0.000000069425 -891.934363273402 -0.000000047875 -891.934363289367 -0.000000015966 -891.934363289906 -0.000000000538 -891.934363289937 -0.000000000032 -891.934363289936 0.000000000001 -891.934363290 17 8.891384580245e+02 -3.558116651173e+03 1.048642523175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.73383967e-01 1.68709826e-01 -6.54279888e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.041433580 0.021714497 0.018424776 0.005261511 -0.005806488 -0.030005378 0.019923053 -0.002637168 0.067978910 -0.001003097 -0.005874971 0.000417919 0.003874607 0.013417106 0.005227959 0.013102991 0.004182011 0.010741544 0.003085152 -0.000068062 0.002009929 0.013720190 0.017915284 0.000945917 -0.001089940 -0.013555972 -0.020207269 0.003004519 -0.030727557 -0.005970094 -0.019366204 0.009722385 -0.053595751 -0.000841832 -0.000806508 -0.003668041 -0.000406797 0.000560718 -0.006357980 0.001644234 -0.001169233 0.009009749 -0.001164212 -0.004993894 -0.001636680 -0.000155400 -0.001691835 -0.000896054 0.001996798 0.001815210 0.003067718 0.005317973 -0.000227296 0.004279663 0.008740345 -0.001869261 -0.000958832 -0.014362194 -0.000220557 -0.003238859 0.000151880 0.000321593 0.004430857 0.067978910 0.015471073 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -891.952718774963 -891.952780969794 -0.000062194830 -891.952781378596 -0.000000408802 -891.952781453573 -0.000000074977 -891.952781524862 -0.000000071289 -891.952781533633 -0.000000008771 -891.952781533971 -0.000000000339 -891.952781534002 -0.000000000030 -891.952781534018 -0.000000000016 -891.952781534019 -0.000000000002 -891.952781534 10 8.886042860665e+02 -3.537254285382e+03 1.038627765488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 V V V V -88.082658 -18.806535 -18.764525 -14.016575 -13.974070 -10.032186 -9.982720 -9.948243 -9.943649 -9.932885 -9.904749 -7.683261 -5.706774 -5.702321 -5.691723 -1.013745 -0.933313 -0.876652 -0.805396 -0.738369 -0.713388 -0.655021 -0.611683 -0.566128 -0.530673 -0.507958 -0.490819 -0.463142 -0.432294 -0.422348 -0.413525 -0.397477 -0.394919 -0.376363 -0.362762 -0.355514 -0.343425 -0.326857 -0.316967 -0.295644 -0.275960 -0.270548 -0.235200 -0.207507 -0.195670 -0.187521 -0.050186 -0.038063 0.005577 0.035714 0.041909 0.057241 0.080917 0.100535 0.103699 0.116261 0.132446 0.137093 0.141862 0.157414 0.166680 0.172642 0.179858 0.217486 0.227420 0.235740 0.253483 0.262902 0.270027 0.277007 0.288510 0.303167 0.325559 0.328896 0.338758 0.362981 0.367144 0.375281 0.397795 0.400470 0.431797 0.441345 0.448619 0.465946 0.482784 0.490856 0.515079 0.531198 0.548528 0.562980 0.589939 0.607992 0.625406 0.644224 0.654181 0.666300 0.715023 0.747972 0.767092 0.798610 0.807371 0.822844 0.834140 0.882388 0.911629 0.925757 0.937224 0.986766 1.000558 1.020054 1.043426 1.071434 1.100643 1.119146 1.138989 1.195012 1.227143 1.256224 1.369641 1.386025 1.472345 1.600681 1.695747 5.141891 5.159969 5.225970 7.396304 22.387475 22.456729 22.525345 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5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S 0.74106 1.22733 0.97799 1.00847 1.07585 0.85863 1.79507 1.79539 1.80412 0.21199 0.21179 0.21054 0.64951 0.65558 0.76666 0.54864 0.52098 0.73970 1.13238 0.85935 0.95672 0.88718 1.07591 1.19992 1.16618 0.28326 0.43583 0.40742 1.13254 0.85916 0.97788 0.85216 1.20464 1.08023 1.09018 0.34264 0.38803 0.30145 1.15968 0.83045 0.87398 0.73760 0.95534 0.99978 0.98190 0.06892 0.16616 0.29154 1.15909 0.83134 0.82186 0.73427 0.99134 0.99405 1.15919 0.19470 0.24728 0.49373 1.17428 0.81424 0.72545 0.60456 0.88463 0.88001 0.90079 0.09763 0.14291 0.15649 1.17433 0.81405 0.73496 0.59380 0.84111 0.83799 0.92952 0.02599 0.04793 0.13813 1.17437 0.81419 0.71613 0.78985 0.80490 0.88185 0.93975 0.11397 0.19272 0.27197 1.17429 0.81418 0.71318 0.81123 0.92215 0.85707 0.88092 0.24715 0.18337 0.20053 1.17449 0.81426 0.77826 0.23947 0.88622 0.83320 0.79932 0.02276 0.03657 0.18166 1.17472 0.81378 0.81396 0.23965 0.91270 0.72200 0.77239 0.13963 0.15867 0.09337 0.50822 0.26002 0.50755 0.23568 0.50985 0.28674 0.50973 0.22490 0.50992 0.24274 0.50616 0.21776 0.50964 0.23318 0.48757 0.18709 0.49482 0.19128 0.47385 0.14903 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O N N C C C C C C H H H H H H H H H H 0.200703 -0.404155 -0.228910 -0.065365 -0.626853 -0.380987 -0.137822 -0.699707 -0.804075 0.233795 0.159127 0.231760 0.256768 0.203404 0.265372 0.247338 0.276075 0.257184 0.325331 0.313899 0.377118 0.00000 -7.73114860e-01 -3.01049469e-01 -8.61415328e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9651 -0.7652 -2.1895 3.0399 -69.7247 -64.3101 -75.4856 6.2001 -3.1607 -1.3301 0.1154 5.5301 -5.6455 6.2001 -3.1607 -1.3301 71.1355 -63.4067 -6.3910 10.7838 -68.6771 -33.4962 11.5243 -13.2088 9.9136 -1.9196 -1604.0319 -760.3292 -256.1366 98.7563 -90.3897 121.4980 -75.6613 -14.0256 -71.5928 -397.6116 -358.2820 -184.1396 -11.7175 -25.3114 20.5256 0 -891.9527815 3.609E-9 5.075E-5 0.0857952,4.1114673,-4.1972625,4.6096207,-2.3499299,-0.9888716 C01 [X(C6H10N2O2S1)] -0.7731149 -0.3010495 -0.8614153 @ 0.000004717 -0.000065410 0.000010490 -0.000010715 0.000052947 0.000102392 0.000046635 -0.000001988 0.000020144 0.000060398 0.000098832 0.000072550 0.000055147 -0.000014218 -0.000070332 -0.000062140 0.000025505 0.000010493 0.000046742 -0.000139575 -0.000009423 0.000123964 0.000041949 -0.000018869 0.000047434 -0.000025612 -0.000005252 -0.000169029 -0.000020892 -0.000006505 -0.000071602 -0.000050270 -0.000138509 0.000015465 -0.000015375 0.000001806 0.000001918 0.000001220 0.000005191 -0.000007470 0.000039408 -0.000020729 -0.000022552 -0.000008730 0.000017455 -0.000012906 -0.000001125 0.000021056 -0.000023524 -0.000002928 -0.000003887 -0.000013206 0.000028883 -0.000016253 -0.000035249 0.000026845 -0.000013096 0.000032742 0.000034682 0.000044144 -0.000006771 -0.000004149 -0.000002864 164.14139999999998 AuxInfo=1/0/N:6,8,9,7,10,11,5,4,2,3,1/CRV:5.3,6.3,8.2,10.1/rA:21SOO1N2NCCCCC3C3HHHHHHHHHH/rB:;;;;;s4s6;s1s6;s1;s4s5s9;s2s3s7;s6;s6;s7;s8;s8;s9;s9;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000230327 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H10N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.14139999999998 0 1 AuxInfo=1/0/N:6,8,9,7,10,11,5,4,2,3,1/CRV:5.3,6.3,8.2,10.1/rA:21SOO1N2NCCCCC3C3HHHHHHHHHH/rB:;;;;;s4s6;s1s6;s1;s4s5s9;s2s3s7;s6;s6;s7;s8;s8;s9;s9;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26491.inp" -scrdir="/scratch/" chk=000230327-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 000230327 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 0 0 0 2 2 0 0 0 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 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| 0.000232 0.000077 0.012612 0.004217 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.664158e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 718.0694856320 138 316 138 46 46 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 21 21 21 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 0 164.14139999999998 AuxInfo=1/0/N:6,8,9,7,10,11,5,4,2,3,1/CRV:5.3,6.3,8.2,10.1/rA:21SOO1N2NCCCCC3C3HHHHHHHHHH/rB:;;;;;s4s6;s1s6;s1;s4s5s9;s2s3s7;s6;s6;s7;s8;s8;s9;s9;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.813315 0.000000 5.658150 2.318451 0.000000 3.477241 2.940017 3.318107 0.000000 3.734488 4.955907 5.583730 2.323188 0.000000 2.920067 3.751404 2.890039 2.542152 4.426514 0.000000 3.473721 2.415167 2.495103 1.482519 3.691504 1.553399 0.000000 1.900907 4.885414 4.372479 3.376695 4.694042 1.537313 2.589619 0.000000 1.896448 4.837616 5.404086 2.531295 2.459648 3.318219 2.942918 2.882724 0.000000 2.840438 4.033443 4.590231 1.313563 1.388192 3.171506 2.416591 3.439148 1.523125 0.000000 4.975648 1.398643 1.249129 2.401531 4.696220 2.535986 1.534299 3.872260 4.410996 3.631893 0.000000 3.863113 3.833469 2.569336 3.422963 5.474992 1.107850 2.178143 2.151454 4.337934 4.210124 2.571304 0.000000 3.097989 4.263480 3.056504 2.627240 4.285939 1.104239 2.176640 2.188789 3.671551 3.258408 2.959815 1.774150 0.000000 3.548270 2.519053 3.225507 2.164908 4.037488 2.182706 1.115464 2.669278 2.784760 2.705221 2.133675 2.661275 3.071407 0.000000 2.405376 5.789095 4.931915 4.332742 5.574080 2.186102 3.540591 1.103653 3.828287 4.406107 4.662574 2.459465 2.549417 3.705649 0.000000 2.465034 4.834902 4.676330 3.806265 5.160931 2.195763 2.826791 1.105823 3.047762 3.837091 4.040741 2.541563 3.112835 2.458315 1.789358 0.000000 2.466198 4.454270 5.281453 2.824033 3.269003 3.352261 2.803898 2.870669 1.104153 2.176305 4.197021 4.205446 4.000963 2.234963 3.894982 2.633929 0.000000 2.437937 5.750757 6.462758 3.418411 2.558739 4.395394 4.014635 3.821437 1.102224 2.195863 5.443273 5.422575 4.671497 3.800298 4.665031 3.934024 1.784817 0.000000 4.556712 4.913081 5.478159 2.505081 1.018978 4.798311 3.984156 5.328853 3.392248 2.070217 4.702955 5.779836 4.519283 4.495413 6.182721 5.863030 4.130976 3.575899 0.000000 3.819111 5.893024 6.540323 3.250206 1.015460 5.112788 4.519173 5.120650 2.627777 2.108733 5.638981 6.199074 4.973563 4.751858 5.939686 5.563148 3.528573 2.299004 1.759219 0.000000 6.737040 0.995875 2.393629 3.772569 5.757042 4.481490 3.284351 5.720853 5.813527 4.929291 1.965069 4.402557 4.903423 3.471959 6.554291 5.693425 5.450083 6.723424 5.586715 6.722922 0.000000 C6H10N2O2S 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 0 164.14139999999998 AuxInfo=1/0/N:6,8,9,7,10,11,5,4,2,3,1/CRV:5.3,6.3,8.2,10.1/rA:21SOO1N2NCCCCC3C3HHHHHHHHHH/rB:;;;;;s4s6;s1s6;s1;s4s5s9;s2s3s7;s6;s6;s7;s8;s8;s9;s9;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 1.4152883 0.6677123 0.5039768 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= 4095 NPrTT= 20360 LenC2= 3857 LenP2D= 13215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.08D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -891.690626234622 -891.627671797926 0.062954436696 -891.861463480556 -0.233791682630 -891.717876554336 0.143586926220 -891.926923632132 -0.209047077796 -891.950188554077 -0.023264921944 -891.952673100503 -0.002484546426 -891.952865119077 -0.000192018574 -891.952872305750 -0.000007186673 -891.952768878157 0.000103427593 -891.952768970419 -0.000000092262 -891.952769158164 -0.000000187745 -891.952769227528 -0.000000069364 -891.952769278851 -0.000000051323 -891.952769279612 -0.000000000761 -891.952769279746 -0.000000000133 -891.952769279760 -0.000000000014 -891.952769279754 0.000000000006 -891.952769280 18 8.886043268824e+02 -3.537254410689e+03 1.038627828895e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347474. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.41D-15 1.52D-09 XBig12= 1.60D+02 5.64D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.41D-15 1.52D-09 XBig12= 7.04D+01 1.58D+00. 63 vectors produced by pass 2 Test12= 6.41D-15 1.52D-09 XBig12= 2.93D-01 6.01D-02. 63 vectors produced by pass 3 Test12= 6.41D-15 1.52D-09 XBig12= 1.85D-04 1.38D-03. 41 vectors produced by pass 4 Test12= 6.41D-15 1.52D-09 XBig12= 1.37D-08 1.31D-05. 6 vectors produced by pass 5 Test12= 6.41D-15 1.52D-09 XBig12= 1.29D-12 1.24D-07. 1 vectors produced by pass 6 Test12= 6.41D-15 1.52D-09 XBig12= 3.57D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-15 Solved reduced A of dimension 300 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.279 -10.196 108.331 -0.775 3.574 71.894 201.295 -33.675 191.019 -4.658 19.678 133.786 (Enter /mnt/data/applications/G09/g09/l716.exe) PT695.500S Thu Jan 4 13:18:05 2018 -88.08265 -18.80653 -18.76453 -14.01658 -13.97407 -10.03219 -9.98273 -9.94824 -9.94365 -9.93288 -9.90475 -7.68326 -5.70677 -5.70232 -5.69172 -1.01374 -0.93331 -0.87665 -0.80540 -0.73837 -0.71339 -0.65502 -0.61168 -0.56613 -0.53067 -0.50796 -0.49082 -0.46314 -0.43229 -0.42235 -0.41352 -0.39748 -0.39492 -0.37636 -0.36276 -0.35551 -0.34343 -0.32686 -0.31697 -0.29564 -0.27596 -0.27055 -0.23520 -0.20750 -0.19567 -0.18752 -0.05018 -0.03807 0.00558 0.03571 0.04191 0.05724 0.08092 0.10053 0.10370 0.11627 0.13244 0.13709 0.14186 0.15741 0.16669 0.17264 0.17986 0.21748 0.22741 0.23574 0.25347 0.26292 0.27001 0.27700 0.28850 0.30316 0.32556 0.32887 0.33877 0.36299 0.36714 0.37526 0.39779 0.40045 0.43179 0.44135 0.44865 0.46596 0.48278 0.49086 0.51508 0.53120 0.54853 0.56297 0.58994 0.60800 0.62542 0.64425 0.65418 0.66628 0.71503 0.74797 0.76710 0.79863 0.80738 0.82287 0.83415 0.88239 0.91163 0.92576 0.93723 0.98677 1.00056 1.02005 1.04342 1.07143 1.10064 1.11915 1.13898 1.19501 1.22714 1.25623 1.36964 1.38601 1.47233 1.60068 1.69573 5.14190 5.15998 5.22598 7.39630 22.38747 22.45673 22.52535 22.59127 22.62430 22.66314 31.45710 31.56112 41.46115 41.52977 191.63177 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 21 S O O N N C C C C C C H H H H H H H H H H 0.200763 -0.404174 -0.228919 -0.065340 -0.626778 -0.380932 -0.137805 -0.699617 -0.804199 0.233656 0.159156 0.231749 0.256747 0.203381 0.265348 0.247298 0.276110 0.257206 0.325326 0.313901 0.377122 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O N N C C C C C C 0.200763 -0.027051 -0.228919 -0.065340 0.012449 0.107564 0.065577 -0.186971 -0.270884 0.233656 0.159156 0.00000 -7.37239893e-01 5.70900257e-01 7.48957789e-01 1.17279476e+02 -1.01963868e+01 1.08331340e+02 -7.74865384e-01 3.57404459e+00 7.18937509e+01 -19.8207 -12.3809 -0.0026 0.0008 0.0020 12.9046 34.5940 70.8700 123.3609 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 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|A|A|A 34.1605 70.5632 123.3546 141.8963 172.7654 223.5793 247.3779 278.7175 329.8439 358.9227 401.9578 415.8136 469.3565 509.3646 536.9419 584.0123 599.5773 612.1845 626.4525 701.4601 728.9399 798.8418 811.4658 882.7955 896.6044 935.1283 982.7903 1006.5140 1063.3834 1076.6728 1104.9943 1163.0150 1181.9268 1212.2226 1226.3001 1247.1084 1271.9010 1295.3593 1324.8873 1355.1239 1385.2342 1435.1105 1439.7006 1444.8755 1600.5502 1642.9460 1665.9531 2908.2428 2994.8679 3004.9665 3020.0305 3068.4868 3085.2592 3093.6891 3510.0907 3542.9794 3701.5215 9.1299 5.2301 5.3518 4.1694 3.8076 4.2437 3.6841 3.7307 1.2487 3.1145 2.9920 2.6393 2.7252 2.1994 2.3742 2.8925 1.5691 2.8031 3.0368 4.1673 6.1880 1.7917 3.3247 2.3199 2.1948 4.2960 2.2152 2.3651 2.4337 1.8704 1.3851 1.5314 1.3989 1.1507 1.1888 1.3614 1.3689 1.2162 1.6120 1.9535 2.7349 1.1012 1.0817 1.1669 1.4113 3.8577 9.0543 1.0807 1.0625 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