Gaussian 09 GINC-KIMIK2063 CBGUSER 000229273 EM64L-G09RevD.01 5-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 192.1547999999999 0 1 AuxInfo=1/0/N:11,13,9,8,10,12,7,4,5,6,2,3,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,8.2,9.2,11.1,12.1/rA:21SO1O1N2N2NNC3C3C3CC3CHHHHHHHH/rB:;;;;s2s3;;s6;s4s8;s5s7s8;s9;s1s4s5;s1;s11;s11;s11;s7;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9589.inp" -scrdir="/scratch/" chk=000229273.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229273 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 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 2 2 0 0 0 0 0 0 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 3 4 4 5 5 6 7 7 7 8 8 9 11 11 11 13 13 13 12 13 6 6 9 12 10 12 8 10 17 18 9 10 11 14 15 16 19 20 21 1.7476 1.7975 1.2198 1.2344 1.3505 1.3814 1.3959 1.346 1.4362 1.3589 1.0253 1.0132 1.44 1.4423 1.4826 1.1061 1.1022 1.1061 1.0997 1.0996 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 9 10 2 2 3 10 10 17 6 6 9 4 4 8 5 5 7 9 9 9 14 14 15 1 1 4 1 1 1 19 19 20 1 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 12 12 3 8 8 17 18 18 9 10 10 8 11 11 7 8 8 14 15 16 15 16 16 4 5 5 19 20 21 20 21 21 104.1926 118.1541 117.1242 122.5385 119.7174 117.7441 121.2279 120.3495 118.4226 121.5268 121.4043 117.0689 121.0589 116.5722 122.3689 115.1318 120.6539 124.2143 111.5542 112.7262 111.5498 107.8371 104.9411 107.836 118.6364 115.4235 125.9401 112.1599 112.1636 107.882 106.8844 108.8373 108.8345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 12 12 9 9 12 12 10 10 2 2 3 3 17 17 18 18 6 6 10 10 6 6 9 9 4 4 4 8 8 8 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 13 13 13 9 9 12 12 10 10 12 12 8 8 8 8 10 10 10 10 9 9 9 9 10 10 10 10 11 11 11 11 11 11 4 5 19 20 21 8 11 1 5 7 8 1 4 9 10 9 10 5 8 5 8 4 11 4 11 5 7 5 7 14 15 16 14 15 16 0.0075 -179.9917 60.1707 -60.1297 -179.9789 -0.0107 179.9895 -179.9927 0.0064 179.9908 -0.0082 -179.9977 0.0031 -0.004 179.9994 179.9979 0.0013 179.9999 -0.0011 0.0077 -179.9933 -179.991 0.0088 0.0057 -179.9945 -179.9993 0.0018 0.004 -179.9949 -121.5554 -0.0546 121.4415 58.4448 179.9456 -58.5583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 126 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= 4851 NPrTT= 24606 LenC2= 4449 LenP2D= 15107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.63D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00402 0.00985 0.01063 0.01206 0.01418 0.01451 0.01570 0.01784 0.01848 0.02031 0.02155 0.02230 0.02235 0.07378 0.07574 0.09821 0.09969 0.10455 0.11691 0.14581 0.16000 0.16001 0.16001 0.16006 0.16083 0.16187 0.20115 0.22568 0.24997 0.25000 0.25000 0.25012 0.25055 0.25177 0.28567 0.29149 0.32107 0.33016 0.33092 0.33326 0.33608 0.33720 0.33729 0.33994 0.35909 0.37731 0.43399 0.45209 0.45533 0.47251 0.52452 0.54085 0.54196 0.56724 0.75542 0.88521 0.93189 RFO step: Lambda=-1.89151612D-06. 1 2 0.00072457 0.00000038 0.00000449 0.00000448 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 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 3.41444 3.55790 2.44286 2.48441 2.58085 2.58917 2.59495 2.55204 2.74062 2.56784 1.94043 1.92695 2.71918 2.75651 2.85088 2.08553 2.07900 2.08554 2.07507 2.07500 2.08075 1.76595 2.05360 2.04532 2.11146 2.09849 2.07324 2.06231 2.04995 2.17093 2.12489 2.10469 2.05360 2.09807 1.99898 2.18613 2.02073 2.09901 2.16344 1.94750 1.88382 1.94798 1.92287 1.83984 1.92219 2.06759 1.99882 2.21677 1.91584 1.91507 1.83413 1.91975 1.93853 1.93879 -0.00219 3.14005 1.06436 -1.04728 -3.13301 -0.00088 3.13943 3.14068 -0.00164 3.14115 -0.00029 -3.14008 0.00222 0.00371 -3.13789 -3.13723 0.00436 3.14100 -0.00076 -0.00030 3.14112 -3.13906 0.00396 0.00253 -3.13764 3.13965 -0.00176 -0.00194 3.13983 -2.11984 -0.00473 2.10983 1.02039 3.13550 -1.03312 0.00000 -0.00023 0.00023 0.00043 -0.00025 0.00017 -0.00007 0.00008 0.00048 0.00012 -0.00012 0.00003 -0.00017 -0.00020 0.00005 0.00001 0.00002 0.00001 0.00004 0.00004 0.00008 -0.00001 -0.00006 -0.00001 0.00018 -0.00018 -0.00001 0.00013 -0.00008 -0.00004 -0.00026 0.00011 0.00016 0.00003 0.00028 -0.00031 0.00011 -0.00008 -0.00003 0.00001 -0.00010 0.00000 0.00005 0.00000 0.00005 0.00000 0.00003 -0.00004 0.00005 0.00005 0.00000 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00006 0.00006 -0.00006 -0.00005 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00063 -0.00089 0.00040 -0.00044 0.00000 0.00022 0.00009 -0.00023 0.00184 0.00008 -0.00034 0.00009 -0.00036 -0.00074 0.00045 -0.00009 0.00003 -0.00010 0.00003 0.00003 0.00007 0.00002 -0.00015 -0.00005 0.00077 -0.00049 -0.00035 0.00070 -0.00053 -0.00016 -0.00024 -0.00051 0.00075 -0.00038 0.00021 0.00017 -0.00043 -0.00034 0.00078 -0.00015 -0.00039 -0.00009 0.00016 0.00028 0.00021 -0.00026 0.00009 0.00017 0.00048 0.00049 0.00019 -0.00029 -0.00041 -0.00042 0.00021 0.00010 -0.00062 -0.00088 -0.00075 -0.00005 0.00012 0.00012 0.00025 0.00008 -0.00002 -0.00009 -0.00021 -0.00021 -0.00012 -0.00120 -0.00111 -0.00017 -0.00006 -0.00001 0.00010 -0.00007 -0.00025 -0.00016 -0.00033 0.00011 0.00000 0.00019 0.00008 0.00061 0.00046 0.00041 0.00078 0.00063 0.00058 -0.00043 -0.00041 -0.00010 0.00048 -0.00040 0.00017 -0.00008 0.00026 0.00020 0.00015 -0.00010 -0.00001 0.00005 -0.00006 -0.00018 0.00007 0.00006 0.00009 0.00010 0.00010 0.00017 0.00000 -0.00006 0.00012 -0.00004 -0.00008 0.00012 0.00040 -0.00007 -0.00033 -0.00021 0.00038 -0.00016 0.00031 0.00050 -0.00081 0.00052 0.00000 -0.00052 0.00022 -0.00032 0.00014 0.00010 -0.00016 0.00003 0.00012 0.00009 -0.00021 0.00007 0.00009 -0.00007 -0.00014 0.00003 0.00003 0.00000 -0.00002 0.00084 0.00091 0.00087 -0.00004 -0.00005 -0.00023 -0.00020 0.00028 0.00016 0.00016 0.00014 0.00059 0.00066 0.00055 0.00063 -0.00051 -0.00039 -0.00020 -0.00008 0.00038 0.00039 0.00030 0.00031 -0.00044 -0.00057 -0.00036 -0.00050 -0.00076 -0.00072 -0.00079 -0.00077 -0.00072 -0.00080 0.00020 -0.00130 0.00030 0.00004 -0.00040 0.00039 0.00002 0.00003 0.00204 0.00023 -0.00044 0.00008 -0.00031 -0.00080 0.00027 -0.00002 0.00008 -0.00001 0.00014 0.00013 0.00025 0.00003 -0.00021 0.00008 0.00076 -0.00055 -0.00021 0.00110 -0.00061 -0.00049 -0.00046 -0.00013 0.00059 -0.00007 0.00071 -0.00064 0.00009 -0.00034 0.00026 0.00007 -0.00071 0.00005 0.00026 0.00012 0.00025 -0.00014 0.00017 -0.00004 0.00055 0.00058 0.00012 -0.00042 -0.00038 -0.00039 0.00021 0.00008 0.00022 0.00003 0.00012 -0.00008 0.00007 -0.00010 0.00005 0.00036 0.00013 0.00007 -0.00007 0.00038 0.00054 -0.00065 -0.00048 -0.00069 -0.00045 -0.00021 0.00003 0.00030 0.00013 0.00015 -0.00002 -0.00033 -0.00058 -0.00017 -0.00042 -0.00016 -0.00026 -0.00039 0.00001 -0.00010 -0.00022 3.41464 3.55661 2.44316 2.48445 2.58046 2.58956 2.59496 2.55207 2.74266 2.56808 1.94000 1.92703 2.71887 2.75571 2.85115 2.08551 2.07909 2.08553 2.07521 2.07514 2.08100 1.76597 2.05339 2.04539 2.11222 2.09794 2.07303 2.06341 2.04934 2.17043 2.12444 2.10456 2.05419 2.09800 1.99970 2.18549 2.02082 2.09867 2.16370 1.94756 1.88311 1.94804 1.92313 1.83997 1.92244 2.06746 1.99900 2.21673 1.91639 1.91565 1.83425 1.91933 1.93815 1.93840 -0.00198 3.14013 1.06458 -1.04725 -3.13288 -0.00096 3.13950 3.14058 -0.00159 3.14151 -0.00015 -3.14001 0.00215 0.00409 -3.13734 -3.13788 0.00388 3.14031 -0.00121 -0.00052 3.14115 -3.13876 0.00409 0.00267 -3.13766 3.13932 -0.00234 -0.00211 3.13941 -2.12000 -0.00499 2.10945 1.02040 3.13541 -1.03334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000485 0.000115 0.002052 0.000725 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.720532e-06 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 3 4 4 5 5 6 7 7 7 8 8 9 11 11 11 13 13 13 12 13 6 6 9 12 10 12 8 10 17 18 9 10 11 14 15 16 19 20 21 1.8068 1.8828 1.2927 1.3147 1.3657 1.3701 1.3732 1.3505 1.4503 1.3588 1.0268 1.0197 1.4389 1.4587 1.5086 1.1036 1.1002 1.1036 1.0981 1.098 1.1011 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0001 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 12 9 10 2 2 3 10 10 17 6 6 9 4 4 8 5 5 7 9 9 9 14 14 15 1 1 4 1 1 1 19 19 20 1 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 12 12 3 8 8 17 18 18 9 10 10 8 11 11 7 8 8 14 15 16 15 16 16 4 5 5 19 20 21 20 21 21 101.1813 117.6625 117.188 120.9777 120.2345 118.7878 118.1615 117.4536 124.3849 121.7474 120.5897 117.6629 120.2106 114.5334 125.256 115.7795 120.2645 123.956 111.5833 107.9351 111.6112 110.1725 105.4153 110.1334 118.4644 114.5242 127.0113 109.7697 109.7255 105.0879 109.9937 111.0697 111.0844 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 13 12 12 12 12 12 9 9 12 12 10 10 2 2 3 3 17 17 18 18 6 6 10 10 6 6 9 9 4 4 4 8 8 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 12 12 13 13 13 9 9 12 12 10 10 12 12 8 8 8 8 10 10 10 10 9 9 9 9 10 10 10 10 11 11 11 11 11 4 5 19 20 21 8 11 1 5 7 8 1 4 9 10 9 10 5 8 5 8 4 11 4 11 5 7 5 7 14 15 16 14 15 -0.1253 179.9117 60.9831 -60.0046 -179.5081 -0.0503 179.8763 179.948 -0.0941 179.9744 -0.0164 -179.9135 0.1272 0.2124 -179.7876 -179.7502 0.2498 179.9659 -0.0437 -0.0175 179.9729 -179.8551 0.2267 0.1449 -179.7733 179.8888 -0.1011 -0.1112 179.8989 -121.458 -0.2711 120.8845 58.4643 179.6512 -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 = 0.0001|-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|-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 0 192.1547999999999 AuxInfo=1/0/N:11,13,9,8,10,12,7,4,5,6,2,3,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,8.2,9.2,11.1,12.1/rA:21SO1O1N2N2NNC3C3C3CC3CHHHHHHHH/rB:;;;;s2s3;;s6;s4s8;s5s7s8;s9;s1s4s5;s1;s11;s11;s11;s7;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.624631 0.000000 6.588744 2.152016 0.000000 2.697479 4.147237 4.717821 0.000000 2.624074 4.764741 4.159856 2.429515 0.000000 5.928933 1.219761 1.234377 3.742783 3.783123 0.000000 4.942406 4.174469 2.596144 4.152028 2.325198 2.956475 0.000000 4.492798 2.299390 2.288406 2.429833 2.466093 1.436169 2.476057 0.000000 3.947273 2.798857 3.608386 1.350502 2.810431 2.509774 3.738709 1.439999 0.000000 3.927419 3.611481 2.765791 2.795965 1.395918 2.510239 1.358926 1.442254 2.458430 0.000000 5.101154 2.614237 4.217808 2.411062 4.291060 2.984831 5.028323 2.560782 1.482588 3.845275 0.000000 1.747647 4.903387 4.878392 1.381366 1.346009 4.181424 3.547901 2.745258 2.343611 2.339573 3.684604 0.000000 1.797515 7.032231 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74104 1.22736 0.97752 1.00750 1.09208 0.80454 1.79096 1.79703 1.80906 0.21143 0.21030 0.20906 0.61239 0.69407 0.83737 0.29102 0.45743 0.87207 1.13258 0.85895 0.97955 0.91374 1.32351 0.97504 1.06100 0.40068 0.17589 0.36362 1.13255 0.85901 0.97202 0.92009 1.20375 1.08178 1.08117 0.35472 0.25952 0.38796 1.15971 0.83031 0.88287 0.74158 1.01145 1.04318 0.89167 0.04939 0.07743 0.30695 1.15969 0.83039 0.88114 0.73366 0.91433 1.11820 0.91447 -0.07247 0.22249 0.29972 1.15946 0.83056 0.89740 0.55776 1.02446 0.97160 0.99952 0.18126 0.01539 0.29457 1.15909 0.83125 0.82640 0.74517 1.02739 0.97062 1.15219 0.20908 0.19215 0.49623 1.17415 0.81408 0.74641 0.36997 0.79289 0.91555 0.93233 0.00942 -0.02374 0.24806 1.17449 0.81391 0.78127 0.31574 0.87954 0.94846 0.71010 0.03866 -0.06789 0.18692 1.17445 0.81405 0.77920 0.25273 0.87375 0.89565 0.76461 0.00300 0.10027 0.17646 1.17416 0.81426 0.72699 0.71385 0.95811 0.86193 0.93085 0.21397 0.14981 0.21968 1.17439 0.81417 0.77877 0.53618 0.91065 0.88235 0.78082 0.04605 0.28540 0.24124 1.17418 0.81434 0.72650 0.81012 0.92613 0.84429 0.97123 0.20746 0.12050 0.26907 0.50142 0.24526 0.50770 0.24616 0.50144 0.24528 0.46922 0.15131 0.48933 0.17418 0.50438 0.21201 0.50438 0.21198 0.50586 0.24115 2.2402 -0.2413 0.1633 2.2590 -88.4408 -75.6416 -82.6828 11.6372 -0.1719 0.9616 -6.1857 6.6135 -0.4277 11.6372 -0.1719 0.9616 17.6797 -16.2730 -16.5067 -47.9687 11.5987 3.2073 -33.2606 8.5893 -6.9165 0.4608 -2738.0033 -850.2217 -113.0829 157.2755 -91.9008 107.5598 3.1446 -105.1759 -3.5285 -653.6795 -489.5637 -190.2691 8.1636 -35.2629 11.1703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1547999999999 AuxInfo=1/0/N:11,13,9,8,10,12,7,4,5,6,2,3,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,8.2,9.2,11.1,12.1/rA:21SO1O1N2N2NNC3C3C3CC3CHHHHHHHH/rB:;;;;s2s3;;s6;s4s8;s5s7s8;s9;s1s4s5;s1;s11;s11;s11;s7;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.746000 0.000000 6.694962 2.269142 0.000000 2.738933 4.224152 4.812513 0.000000 2.667239 4.834495 4.199951 2.434903 0.000000 5.982445 1.292707 1.314694 3.764669 3.777797 0.000000 4.971692 4.249890 2.606748 4.162183 2.314116 2.958189 0.000000 4.532538 2.379589 2.380775 2.431751 2.456101 1.450275 2.487662 0.000000 4.004908 2.860330 3.703123 1.365730 2.820194 2.523866 3.754319 1.438928 0.000000 3.956181 3.703309 2.827590 2.805582 1.373187 2.526686 1.358844 1.458682 2.479357 0.000000 5.146549 2.717493 4.386284 2.419129 4.323784 3.072853 5.094983 2.617738 1.508621 3.910477 0.000000 1.806845 4.964320 4.935313 1.370128 1.350482 4.176188 3.541563 2.726033 2.340928 2.324671 3.687106 0.000000 1.882762 7.097522 7.614500 2.897112 4.114158 6.646200 6.385401 5.258285 4.242469 5.167286 4.886793 2.851109 0.000000 5.855493 2.480954 4.330467 3.175892 4.869175 3.068173 5.368635 2.951007 2.172281 4.303446 1.103614 4.360639 5.627432 0.000000 4.937462 3.810873 5.442302 2.422414 4.715127 4.136216 5.876179 3.479595 2.123318 4.595976 1.100161 3.792232 4.289740 1.807128 0.000000 5.851747 2.483617 4.340145 3.172744 4.871635 3.074885 5.375781 2.955890 2.172633 4.308544 1.103621 4.359407 5.618782 1.755975 1.806703 0.000000 5.913689 3.850983 1.838492 4.771075 3.247183 2.597370 1.026832 2.675623 4.091117 2.053751 5.246603 4.370399 7.218575 5.391573 6.154054 5.400322 0.000000 4.922167 5.266490 3.571606 4.681604 2.448730 3.975897 1.019700 3.385493 4.519660 2.040554 5.939302 3.793825 6.536047 6.261214 6.632960 6.267852 1.810201 0.000000 2.479747 6.819625 7.502669 2.795725 4.322155 6.472052 6.492250 5.149634 4.036676 5.231305 4.512813 3.035864 1.098079 5.088649 3.853097 5.382057 7.260186 6.735536 0.000000 2.479117 6.800952 7.487648 2.782373 4.313216 6.455451 6.481029 5.134627 4.021732 5.219248 4.498986 3.026199 1.098045 5.375764 3.843957 5.064990 7.247775 6.726332 1.798890 0.000000 2.415872 8.197024 8.654172 3.988546 4.960181 7.721587 7.268638 6.317289 5.340114 6.115643 5.967649 3.793425 1.101088 6.696462 5.316118 6.685151 8.150356 7.312656 1.813149 1.813281 0.000000 1.3614959 0.4423501 0.3352860 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= 148 148 148 148 148 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 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= 4851 NPrTT= 24606 LenC2= 4442 LenP2D= 15043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.71D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 148 148 148 148 148 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -999.691362015931 -999.662020715536 0.029341300395 -999.992345359215 -0.330324643679 -999.930712707232 0.061632651983 -1000.01421222162 -0.083499514387 -1000.04556121886 -0.031348997243 -1000.04670956553 -0.001148346665 -1000.04691958567 -0.000210020140 -1000.04694358870 -0.000024003032 -1000.04694520724 -0.000001618545 -1000.04701181820 -0.000066610959 -1000.04701196119 -0.000000142991 -1000.04701189757 0.000000063619 -1000.04701203080 -0.000000133221 -1000.04701204765 -0.000000016856 -1000.04701204978 -0.000000002131 -1000.04701204995 -0.000000000167 -1000.04701204996 -0.000000000012 -1000.04701204998 -0.000000000015 -1000.04701205 19 9.971623018079e+02 -4.144457263304e+03 1.251585297888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.81351966e-01 -9.49421507e-02 6.42526726e-02 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 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.015690575 -0.033594936 0.000703702 -0.035304766 0.092193370 -0.001283593 -0.059223459 -0.076420477 -0.005543469 0.011253597 -0.001473645 0.000788606 -0.016999296 -0.003571223 -0.001290476 0.065854643 -0.016346395 0.004653707 -0.010477736 -0.005830535 -0.000871867 0.024031725 0.000041841 0.001807441 -0.004169815 -0.008670635 -0.000447252 0.014078252 -0.008491222 0.000904314 -0.004002251 0.023251479 0.000072265 -0.025721840 0.014938478 -0.001711684 0.007436014 0.032565398 0.001026071 0.000120491 -0.000439942 -0.001660000 0.004270264 -0.006410954 0.000225084 -0.000142130 -0.000470436 0.001619439 0.003404549 0.007327745 0.000396009 0.009837463 -0.001843728 0.000704987 -0.001000242 -0.001486079 0.001388027 -0.000787231 -0.001414523 -0.001567316 0.001851194 -0.003853582 0.000086006 0.092193370 0.021628176 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1000.06679347267 -1000.06741335522 -0.000619882556 -1000.06740818711 0.000005168117 -1000.06741192576 -0.000003738649 -1000.06740734903 0.000004576723 -1000.06742264154 -0.000015292509 -1000.06743917945 -0.000016537909 -1000.06743937694 -0.000000197485 -1000.06743923332 0.000000143615 -1000.06743937420 -0.000000140883 -1000.06743939173 -0.000000017521 -1000.06743939190 -0.000000000173 -1000.06743939199 -0.000000000088 -1000.06743939198 0.000000000006 -1000.06743939200 -0.000000000022 -1000.06743939 15 9.964385965950e+02 -4.119666129761e+03 1.239688237063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V -88.114998 -18.800237 -18.800104 -14.217316 -14.043807 -14.025947 -14.023749 -10.031491 -10.016493 -9.998541 -9.988854 -9.930787 -9.905454 -7.716108 -5.739218 -5.733469 -5.726274 -1.108874 -0.952494 -0.945837 -0.887196 -0.831734 -0.785293 -0.743548 -0.693364 -0.659505 -0.611797 -0.595416 -0.570845 -0.534465 -0.497539 -0.491313 -0.475652 -0.470446 -0.433059 -0.424114 -0.420703 -0.390935 -0.385431 -0.383128 -0.368937 -0.357494 -0.339827 -0.310087 -0.292094 -0.284423 -0.269960 -0.259045 -0.245259 -0.239249 -0.223056 -0.221961 -0.139662 -0.079426 -0.061783 -0.009161 0.018736 0.052980 0.055961 0.065392 0.096471 0.106507 0.112565 0.124718 0.132029 0.154463 0.158799 0.165871 0.174301 0.177846 0.181650 0.204924 0.222698 0.227881 0.245376 0.246603 0.249560 0.257065 0.259491 0.285804 0.297895 0.319309 0.321373 0.329703 0.342161 0.353958 0.357068 0.375488 0.385739 0.395034 0.413773 0.424788 0.440054 0.490454 0.495242 0.509718 0.518572 0.534073 0.538751 0.552615 0.561444 0.584602 0.605364 0.624549 0.647145 0.669846 0.686528 0.687280 0.692673 0.720143 0.739694 0.744038 0.797230 0.820610 0.841483 0.875526 0.889327 0.921038 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5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22729 0.97846 1.00709 1.09449 0.83499 1.79003 1.79547 1.80912 0.21188 0.21097 0.20942 0.59521 0.66710 0.83284 0.32268 0.48551 0.89389 1.13275 0.85884 0.98958 0.93668 1.30540 0.92889 1.05715 0.41633 0.19923 0.38053 1.13272 0.85891 0.98160 0.94354 1.17322 1.04239 1.08344 0.37525 0.27246 0.41024 1.15974 0.83028 0.88513 0.74729 1.00528 1.04435 0.88919 0.05205 0.07327 0.30880 1.15967 0.83040 0.88139 0.72555 0.92538 1.11781 0.91398 -0.08229 0.22173 0.29835 1.15964 0.83050 0.88980 0.65422 0.99190 0.94333 0.97760 0.17050 0.02529 0.31293 1.15911 0.83122 0.82822 0.75221 1.03266 0.96702 1.14309 0.20963 0.19372 0.48892 1.17421 0.81408 0.74730 0.38740 0.78198 0.91402 0.92106 -0.02113 -0.03263 0.24319 1.17453 0.81391 0.78016 0.34428 0.86916 0.94383 0.70480 0.03717 -0.06380 0.18707 1.17444 0.81405 0.78077 0.24578 0.87944 0.89404 0.76633 0.00478 0.09778 0.17821 1.17419 0.81427 0.72878 0.71238 0.96270 0.84264 0.93418 0.20984 0.13970 0.22121 1.17443 0.81419 0.77468 0.55261 0.89583 0.87994 0.77054 0.05471 0.27585 0.23789 1.17429 0.81432 0.72868 0.81216 0.92035 0.80265 0.96846 0.20626 0.13129 0.26074 0.50209 0.24340 0.50785 0.24962 0.50206 0.24303 0.46455 0.15618 0.48491 0.17529 0.50520 0.21237 0.50510 0.21214 0.50570 0.24911 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 N N C C C C C C H H H H H H H H 0.292477 -0.205369 -0.273760 0.004619 0.008036 0.044291 -0.605805 0.070529 0.208895 0.164390 -0.739886 -0.430663 -0.819169 0.254514 0.242527 0.254917 0.379269 0.339805 0.282431 0.282760 0.245192 0.00000 1.07498945e+00 -5.21252633e-02 8.20079449e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7324 -0.1325 0.2084 2.7435 -91.0189 -75.5366 -83.0552 11.2752 -0.3966 0.9640 -7.8153 7.6670 0.1483 11.2752 -0.3966 0.9640 24.4258 -12.1829 -16.2184 -44.7773 13.5708 3.5758 -32.1272 9.8824 -6.5760 0.4741 -2825.0031 -882.8935 -114.2771 147.2848 -97.9873 94.9938 2.3446 -108.4851 -3.3166 -669.9510 -500.8525 -194.7921 7.9224 -36.6892 10.5721 0 -1000.0674394 3.102E-9 1.674E-4 -5.8105118,5.7002184,0.1102934,8.3828269,-0.2948553,0.7166949 C01 [X(C6H8N4O2S1)] 1.0749895 -0.0521253 0.0820079 @ 0.000100881 0.000208212 0.000009838 0.000062565 0.000266363 -0.000053831 -0.000200139 -0.000384923 -0.000071765 -0.000304468 0.000145071 -0.000035278 -0.000128689 0.000030007 -0.000002844 -0.000329881 0.000269530 0.000111805 -0.000321775 0.000097068 -0.000031964 0.000706448 -0.000206956 0.000029059 0.000378771 -0.000081732 0.000030090 0.000134230 0.000113988 -0.000009096 -0.000262813 0.000065698 -0.000002480 0.000112319 -0.000128350 0.000017541 -0.000192295 -0.000302299 -0.000018314 -0.000028297 -0.000010271 -0.000014117 0.000060257 -0.000051438 0.000001924 -0.000015812 -0.000008625 -0.000012278 0.000107725 -0.000102326 0.000040679 0.000029442 -0.000014675 0.000001075 0.000003752 0.000049875 0.000021131 0.000006864 0.000048564 -0.000016030 0.000080915 -0.000002782 0.000004855 192.1547999999999 AuxInfo=1/0/N:11,13,9,8,10,12,7,4,5,6,2,3,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,8.2,9.2,11.1,12.1/rA:21SO1O1N2N2NNC3C3C3CC3CHHHHHHHH/rB:;;;;s2s3;;s6;s4s8;s5s7s8;s9;s1s4s5;s1;s11;s11;s11;s7;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000229273 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H8N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1547999999999 0 1 AuxInfo=1/0/N:11,13,9,8,10,12,7,4,5,6,2,3,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,8.2,9.2,11.1,12.1/rA:21SO1O1N2N2NNC3C3C3CC3CHHHHHHHH/rB:;;;;s2s3;;s6;s4s8;s5s7s8;s9;s1s4s5;s1;s11;s11;s11;s7;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10147.inp" -scrdir="/scratch/" chk=000229273-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229273 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 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 2 2 0 0 0 0 0 0 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| 0.000758 0.000174 0.036420 0.008727 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.689941e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 883.4718532770 154 356 154 52 52 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 0 192.1547999999999 AuxInfo=1/0/N:11,13,9,8,10,12,7,4,5,6,2,3,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,8.2,9.2,11.1,12.1/rA:21SO1O1N2N2NNC3C3C3CC3CHHHHHHHH/rB:;;;;s2s3;;s6;s4s8;s5s7s8;s9;s1s4s5;s1;s11;s11;s11;s7;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.745999 0.000000 6.694963 2.269142 0.000000 2.738934 4.224151 4.812513 0.000000 2.667240 4.834495 4.199951 2.434904 0.000000 5.982445 1.292707 1.314694 3.764669 3.777797 0.000000 4.971693 4.249889 2.606748 4.162183 2.314116 2.958188 0.000000 4.532538 2.379589 2.380775 2.431752 2.456102 1.450274 2.487662 0.000000 4.004908 2.860331 3.703124 1.365729 2.820195 2.523866 3.754319 1.438929 0.000000 3.956182 3.703308 2.827590 2.805583 1.373187 2.526686 1.358843 1.458682 2.479357 0.000000 5.146549 2.717493 4.386284 2.419128 4.323784 3.072853 5.094982 2.617738 1.508621 3.910477 0.000000 1.806845 4.964320 4.935313 1.370128 1.350483 4.176188 3.541563 2.726033 2.340928 2.324672 3.687106 0.000000 1.882761 7.097522 7.614501 2.897113 4.114159 6.646200 6.385402 5.258285 4.242469 5.167287 4.886793 2.851109 0.000000 5.855494 2.480954 4.330467 3.175891 4.869175 3.068173 5.368635 2.951007 2.172281 4.303447 1.103613 4.360639 5.627432 0.000000 4.937462 3.810873 5.442301 2.422413 4.715127 4.136215 5.876179 3.479594 2.123318 4.595976 1.100160 3.792232 4.289741 1.807127 0.000000 5.851747 2.483617 4.340145 3.172743 4.871635 3.074885 5.375781 2.955891 2.172634 4.308544 1.103621 4.359408 5.618783 1.755975 1.806703 0.000000 5.913689 3.850982 1.838493 4.771075 3.247183 2.597370 1.026832 2.675623 4.091118 2.053751 5.246602 4.370399 7.218576 5.391574 6.154054 5.400322 0.000000 4.922168 5.266489 3.571606 4.681605 2.448730 3.975898 1.019700 3.385494 4.519661 2.040554 5.939302 3.793826 6.536048 6.261215 6.632960 6.267853 1.810201 0.000000 2.479747 6.819624 7.502669 2.795725 4.322155 6.472052 6.492250 5.149634 4.036675 5.231305 4.512813 3.035864 1.098080 5.088649 3.853097 5.382057 7.260187 6.735537 0.000000 2.479116 6.800951 7.487647 2.782373 4.313217 6.455450 6.481029 5.134627 4.021732 5.219249 4.498986 3.026199 1.098046 5.375764 3.843957 5.064989 7.247775 6.726332 1.798891 0.000000 2.415872 8.197024 8.654172 3.988546 4.960182 7.721587 7.268638 6.317289 5.340113 6.115643 5.967649 3.793425 1.101087 6.696462 5.316118 6.685151 8.150356 7.312657 1.813149 1.813281 0.000000 C6H8N4O2S 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 0 192.1547999999999 AuxInfo=1/0/N:11,13,9,8,10,12,7,4,5,6,2,3,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,8.2,9.2,11.1,12.1/rA:21SO1O1N2N2NNC3C3C3CC3CHHHHHHHH/rB:;;;;s2s3;;s6;s4s8;s5s7s8;s9;s1s4s5;s1;s11;s11;s11;s7;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 1.3614960 0.4423500 0.3352860 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= 4851 NPrTT= 24606 LenC2= 4442 LenP2D= 15043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.71D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 148 148 148 148 148 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -999.686193343091 -999.811850386107 -0.125657043016 -999.958959747994 -0.147109361887 -998.517027505385 1.441932242610 -999.863974616411 -1.346947111027 -1000.06293985249 -0.198965236080 -1000.06453031753 -0.001590465037 -1000.06719224512 -0.002661927594 -1000.06739734097 -0.000205095844 -1000.06741797001 -0.000020629047 -1000.06742001874 -0.000002048731 -1000.06743651300 -0.000016494260 -1000.06743637058 0.000000142429 -1000.06743625266 0.000000117917 -1000.06743661130 -0.000000358640 -1000.06743673185 -0.000000120548 -1000.06743673446 -0.000000002617 -1000.06743673461 -0.000000000151 -1000.06743673463 -0.000000000011 -1000.06743673461 0.000000000015 -1000.06743673 20 9.964386398105e+02 -4.119666173019e+03 1.239688243197e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 402653184 MDV= 331333265 LenX= 331333265 LenY= 331309108 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= 11935 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096361. 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= 11935 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= 8.04D-15 1.52D-09 XBig12= 9.81D+02 2.61D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.04D-15 1.52D-09 XBig12= 5.35D+02 7.20D+00. 63 vectors produced by pass 2 Test12= 8.04D-15 1.52D-09 XBig12= 1.71D+00 2.57D-01. 63 vectors produced by pass 3 Test12= 8.04D-15 1.52D-09 XBig12= 2.22D-03 7.77D-03. 53 vectors produced by pass 4 Test12= 8.04D-15 1.52D-09 XBig12= 6.75D-07 8.06D-05. 15 vectors produced by pass 5 Test12= 8.04D-15 1.52D-09 XBig12= 5.84D-11 9.73D-07. 2 vectors produced by pass 6 Test12= 8.04D-15 1.52D-09 XBig12= 6.92D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 322 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.793 3.711 141.145 0.003 -0.050 54.421 498.683 0.743 348.523 0.080 -0.386 83.251 (Enter /mnt/data/applications/G09/g09/l716.exe) PT742.400S Fri Jan 5 18:04:32 2018 -88.11499 -18.80024 -18.80011 -14.21732 -14.04381 -14.02595 -14.02375 -10.03149 -10.01649 -9.99854 -9.98885 -9.93078 -9.90545 -7.71610 -5.73921 -5.73346 -5.72627 -1.10888 -0.95250 -0.94584 -0.88720 -0.83174 -0.78529 -0.74355 -0.69336 -0.65950 -0.61180 -0.59542 -0.57084 -0.53447 -0.49754 -0.49131 -0.47565 -0.47045 -0.43306 -0.42411 -0.42070 -0.39093 -0.38543 -0.38313 -0.36894 -0.35749 -0.33983 -0.31008 -0.29210 -0.28442 -0.26996 -0.25905 -0.24526 -0.23925 -0.22306 -0.22196 -0.13966 -0.07943 -0.06178 -0.00916 0.01874 0.05298 0.05596 0.06539 0.09648 0.10650 0.11257 0.12472 0.13203 0.15446 0.15881 0.16587 0.17431 0.17784 0.18164 0.20493 0.22269 0.22788 0.24538 0.24660 0.24956 0.25706 0.25948 0.28581 0.29790 0.31932 0.32141 0.32969 0.34216 0.35396 0.35704 0.37550 0.38574 0.39502 0.41379 0.42483 0.44007 0.49048 0.49524 0.50972 0.51858 0.53409 0.53875 0.55261 0.56144 0.58461 0.60535 0.62455 0.64716 0.66984 0.68652 0.68728 0.69268 0.72017 0.73967 0.74404 0.79722 0.82060 0.84149 0.87553 0.88934 0.92104 0.94707 0.95467 0.98770 1.01345 1.05656 1.06165 1.07241 1.08011 1.08116 1.12437 1.14868 1.20150 1.30437 1.33896 1.36135 1.41169 1.47722 1.57811 1.73397 5.09953 5.11070 5.18211 7.40803 22.32070 22.42861 22.52912 22.54658 22.61895 22.65030 31.33878 31.44732 31.50370 31.53234 41.45451 41.55012 191.66140 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 N N C C C C C C H H H H H H H H 0.292413 -0.205377 -0.273764 0.004628 0.007992 0.044278 -0.605795 0.070575 0.208854 0.164387 -0.739837 -0.430576 -0.819157 0.254500 0.242522 0.254907 0.379274 0.339806 0.282428 0.282753 0.245189 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O N N N N C C C C C C 0.292413 -0.205377 -0.273764 0.004628 0.007992 0.044278 0.113285 0.070575 0.208854 0.164387 0.012092 -0.430576 -0.008786 0.00000 1.07887722e+00 -2.81916650e-02 1.81803162e-03 2.15793360e+02 3.71087811e+00 1.41145481e+02 3.16641295e-03 -5.04087663e-02 5.44209209e+01 -9.3873 -8.5603 -0.0011 -0.0002 0.0009 4.0150 14.5180 61.0415 85.2250 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 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