Gaussian 09 GINC-KIMIK2035 CBGUSER 000223696 EM64L-G09RevD.01 3-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 168.11509999999998 0 1 AuxInfo=1/0/N:12,13,10,7,9,8,11,2,6,5,4,3,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:23NNN2N2N2NC3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1;;;s1s3s7;s2s4s7;s5s7;s3s4s6;s2;s6;s10;s1;s2;s6;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7499.inp" -scrdir="/scratch/" chk=000223696.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 000223696 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 2 2 2 2 2 2 0 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 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 R22 R23 R24 1 1 1 2 2 2 3 3 4 4 5 6 6 6 7 7 7 10 12 12 12 13 13 13 5 8 15 9 12 16 8 11 9 11 10 11 13 17 8 9 10 14 18 19 20 21 22 23 1.3812 1.3955 1.0086 1.3749 1.4759 1.0108 1.364 1.3923 1.3734 1.3971 1.348 1.3768 1.4743 1.0152 1.4436 1.4258 1.4372 1.0772 1.1071 1.107 1.0994 1.1068 1.1068 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 A39 5 5 8 9 9 12 8 9 1 11 11 13 8 8 9 1 1 3 2 2 4 5 5 7 3 3 4 2 2 2 18 18 19 6 6 6 21 21 22 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 15 15 12 16 16 11 11 10 13 17 17 9 10 10 3 7 7 4 7 7 7 14 14 4 6 6 18 19 20 19 20 20 21 22 23 22 23 23 110.7645 120.8789 128.3566 121.91 120.0467 118.0433 112.852 117.9556 107.8389 121.9208 119.267 118.8121 116.2479 105.2314 138.5207 128.2704 105.9802 125.7494 118.8596 120.7196 120.4209 110.185 122.6216 127.1934 126.7743 115.1999 118.0258 110.7873 110.7943 110.3227 106.6804 109.0816 109.0834 110.9166 110.9265 110.032 106.8244 109.0288 109.0306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D48 8 15 5 5 15 15 12 12 16 16 9 9 9 16 16 16 11 11 8 8 11 11 9 9 1 1 13 13 17 17 11 11 11 17 17 17 9 9 10 10 8 8 10 10 8 8 9 9 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 5 5 8 8 8 8 9 9 9 9 12 12 12 12 12 12 8 8 11 11 9 9 11 11 10 10 11 11 11 11 13 13 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 10 10 3 7 3 7 4 7 4 7 18 19 20 18 19 20 1 7 4 6 2 7 3 6 7 14 3 4 3 4 21 22 23 21 22 23 1 3 1 3 2 4 2 4 5 14 5 14 -0.0307 179.9801 -179.9808 0.002 0.0073 179.9902 -0.0129 179.9756 -179.9543 0.0342 59.0993 -59.1017 179.9954 -120.9582 120.8407 -0.0622 179.9896 0.0099 -0.0189 179.9946 179.9927 0.0041 0.0126 179.9987 0.0472 179.9955 179.9537 -0.034 0.034 -179.9537 59.2846 -59.2631 -179.9936 -120.7953 120.657 -0.0735 -179.9792 0.0043 0.0253 -179.9913 -180.0 -0.0116 -0.0064 179.9819 -0.0454 -179.9907 179.9606 0.0153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 138 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 23 23 23 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= 25056 LenC2= 4552 LenP2D= 15787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.37D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00687 0.00709 0.01193 0.01213 0.01643 0.01666 0.01686 0.01741 0.01793 0.01814 0.01883 0.01896 0.01943 0.01957 0.01999 0.02024 0.07175 0.07247 0.07413 0.07425 0.12212 0.15886 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16017 0.16062 0.21929 0.22000 0.23661 0.24573 0.24842 0.24952 0.25000 0.27154 0.29834 0.32764 0.32914 0.32915 0.32940 0.33368 0.33671 0.33740 0.35091 0.35814 0.36324 0.39294 0.39572 0.42968 0.44960 0.45246 0.45395 0.45834 0.46135 0.47682 0.49229 0.50106 0.50638 0.53058 0.56314 RFO step: Lambda=-3.93827693D-06. 1 2 3 0.00137718 0.00000185 0.00000000 0.00000192 0.00000078 0.00000078 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A37 A38 A39 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 D48 2.65479 2.61336 1.92205 2.59950 2.77190 1.92440 2.56898 2.60217 2.57790 2.61163 2.57272 2.60266 2.76357 1.92624 2.71019 2.71600 2.71301 2.05931 2.08742 2.08744 2.08401 2.08870 2.08873 2.08461 1.96858 2.08418 2.23043 2.14348 2.05705 2.08266 1.95801 2.06601 1.82510 2.16321 2.01092 2.10906 2.00986 1.84025 2.43307 2.22694 1.84277 2.21347 2.05704 2.12995 2.09620 1.94807 2.06559 2.26952 2.22282 2.02340 2.03696 1.93761 1.93769 1.89941 1.87460 1.90707 1.90708 1.94332 1.94340 1.89720 1.87475 1.90221 1.90222 0.00134 -3.14081 3.14097 -0.00036 -0.00001 -3.14133 -0.00034 -3.14151 -3.14156 0.00045 1.04158 -1.04241 3.14115 -2.10039 2.09881 -0.00082 -3.14127 0.00000 0.00010 3.14128 -3.14121 -0.00002 -0.00009 -3.14127 -0.00181 3.14106 3.14148 -0.00047 0.00039 -3.14157 1.04552 -1.04628 3.14119 -2.09660 2.09479 -0.00093 3.14123 -0.00010 -0.00073 3.14113 3.14127 0.00010 0.00022 -3.14095 0.00164 -3.14142 -3.14047 -0.00034 0.00050 -0.00036 -0.00018 -0.00015 -0.00002 -0.00015 -0.00002 -0.00006 -0.00065 -0.00002 0.00004 -0.00046 -0.00002 -0.00012 0.00023 -0.00001 -0.00026 -0.00010 0.00007 0.00007 -0.00008 0.00009 0.00009 -0.00007 -0.00010 -0.00004 0.00014 -0.00016 0.00015 0.00001 -0.00016 -0.00025 0.00002 -0.00033 0.00020 0.00013 0.00002 0.00012 -0.00014 0.00017 0.00003 -0.00020 0.00007 -0.00029 0.00022 -0.00007 -0.00002 0.00009 0.00037 -0.00015 -0.00022 0.00000 0.00001 0.00008 -0.00002 -0.00003 -0.00004 0.00007 0.00007 0.00010 -0.00008 -0.00009 -0.00009 -0.00007 -0.00004 0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00009 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00004 0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00008 -0.00001 -0.00006 0.00002 0.00010 -0.00005 -0.00004 0.00000 0.00000 -0.00002 0.00005 0.00001 0.00000 0.00002 0.00007 0.00006 -0.00005 0.00001 0.00000 0.00003 -0.00010 -0.00006 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00005 0.00004 0.00001 -0.00003 0.00002 0.00008 0.00005 -0.00011 0.00002 -0.00005 0.00003 0.00001 -0.00005 0.00004 0.00000 0.00005 -0.00005 0.00008 -0.00008 0.00000 0.00010 -0.00019 0.00009 -0.00008 0.00000 0.00008 0.00000 0.00000 0.00007 -0.00001 -0.00003 -0.00003 0.00002 0.00001 0.00008 -0.00002 -0.00005 -0.00005 0.00005 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00006 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00006 0.00001 0.00004 -0.00001 0.00161 -0.00108 -0.00051 -0.00030 -0.00010 -0.00036 0.00018 -0.00018 -0.00140 -0.00004 0.00045 -0.00070 -0.00032 -0.00018 0.00065 0.00014 -0.00112 -0.00042 0.00023 0.00022 -0.00024 0.00032 0.00032 -0.00019 -0.00035 -0.00057 0.00092 -0.00063 0.00054 0.00009 -0.00024 -0.00101 -0.00017 -0.00132 0.00058 0.00075 0.00012 0.00027 -0.00038 0.00055 0.00025 -0.00079 0.00058 -0.00135 0.00077 0.00002 -0.00104 0.00103 0.00115 -0.00055 -0.00060 0.00000 0.00001 0.00076 -0.00022 -0.00028 -0.00030 0.00052 0.00054 0.00087 -0.00052 -0.00073 -0.00075 -0.00378 -0.00223 0.00182 0.00106 0.00011 -0.00065 0.00060 -0.00046 0.00061 -0.00045 -0.00015 0.00012 -0.00001 -0.00016 0.00012 -0.00001 -0.00090 0.00002 -0.00029 0.00068 -0.00096 0.00008 0.00025 -0.00073 0.00504 0.00148 -0.00034 0.00052 -0.00043 0.00044 -0.00004 -0.00010 -0.00006 0.00005 -0.00001 0.00003 0.00101 0.00026 0.00198 0.00122 0.00078 -0.00030 -0.00065 -0.00173 -0.00453 -0.00044 -0.00318 0.00091 0.00171 -0.00113 -0.00055 -0.00030 -0.00010 -0.00038 0.00024 -0.00017 -0.00140 -0.00001 0.00051 -0.00064 -0.00037 -0.00017 0.00064 0.00017 -0.00122 -0.00048 0.00023 0.00023 -0.00024 0.00033 0.00033 -0.00019 -0.00034 -0.00062 0.00097 -0.00062 0.00051 0.00012 -0.00016 -0.00096 -0.00028 -0.00130 0.00052 0.00078 0.00012 0.00022 -0.00034 0.00055 0.00029 -0.00084 0.00066 -0.00143 0.00077 0.00012 -0.00124 0.00112 0.00107 -0.00056 -0.00052 0.00000 0.00001 0.00084 -0.00023 -0.00031 -0.00033 0.00053 0.00056 0.00095 -0.00054 -0.00078 -0.00080 -0.00373 -0.00220 0.00180 0.00104 0.00011 -0.00065 0.00060 -0.00045 0.00060 -0.00045 -0.00016 0.00013 -0.00001 -0.00016 0.00013 -0.00001 -0.00089 0.00002 -0.00029 0.00067 -0.00094 0.00008 0.00024 -0.00072 0.00497 0.00146 -0.00033 0.00052 -0.00043 0.00043 -0.00004 -0.00010 -0.00007 0.00005 0.00000 0.00003 0.00100 0.00025 0.00195 0.00120 0.00077 -0.00030 -0.00064 -0.00171 -0.00447 -0.00043 -0.00314 0.00090 2.65650 2.61223 1.92149 2.59920 2.77180 1.92402 2.56922 2.60200 2.57650 2.61161 2.57323 2.60202 2.76321 1.92607 2.71084 2.71617 2.71179 2.05884 2.08765 2.08767 2.08377 2.08903 2.08905 2.08441 1.96824 2.08355 2.23140 2.14285 2.05755 2.08278 1.95785 2.06505 1.82482 2.16190 2.01144 2.10984 2.00998 1.84047 2.43273 2.22749 1.84306 2.21263 2.05770 2.12852 2.09696 1.94819 2.06436 2.27064 2.22389 2.02285 2.03645 1.93760 1.93770 1.90025 1.87437 1.90676 1.90674 1.94385 1.94396 1.89815 1.87421 1.90144 1.90142 -0.00239 3.14018 -3.14042 0.00069 0.00010 3.14120 0.00026 3.14122 -3.14096 0.00000 1.04142 -1.04228 3.14114 -2.10055 2.09894 -0.00082 3.14103 0.00002 -0.00018 -3.14123 3.14103 0.00006 0.00015 3.14119 0.00316 -3.14067 3.14115 0.00004 -0.00004 -3.14114 1.04548 -1.04637 3.14112 -2.09654 2.09479 -0.00090 -3.14096 0.00015 0.00122 -3.14085 -3.14114 -0.00019 -0.00042 3.14053 -0.00283 3.14134 3.13958 0.00056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000648 0.000139 0.005521 0.001378 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.294652e-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 R22 R23 R24 1 1 1 2 2 2 3 3 4 4 5 6 6 6 7 7 7 10 12 12 12 13 13 13 5 8 15 9 12 16 8 11 9 11 10 11 13 17 8 9 10 14 18 19 20 21 22 23 1.4049 1.3829 1.0171 1.3756 1.4668 1.0184 1.3594 1.377 1.3642 1.382 1.3614 1.3773 1.4624 1.0193 1.4342 1.4372 1.4357 1.0897 1.1046 1.1046 1.1028 1.1053 1.1053 1.1031 -DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A34 A35 A36 A37 A38 A39 5 5 8 9 9 12 8 9 1 11 11 13 8 8 9 1 1 3 2 2 4 5 5 7 3 3 4 2 2 2 18 18 19 6 6 6 21 21 22 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 15 15 12 16 16 11 11 10 13 17 17 9 10 10 3 7 7 4 7 7 7 14 14 4 6 6 18 19 20 19 20 20 21 22 23 22 23 23 112.7912 119.4146 127.7942 122.8123 117.86 119.3277 112.1858 118.3735 104.5706 123.9426 115.2173 120.8401 115.1566 105.4385 139.4049 127.5941 105.5832 126.8226 117.8595 122.0373 120.1032 111.6163 118.3498 130.0338 127.3582 115.9325 116.7093 111.0168 111.0212 108.8283 107.4065 109.267 109.2674 111.3442 111.3489 108.7015 107.4151 108.9889 108.9893 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 8 15 5 5 15 15 12 12 16 16 9 9 9 16 16 16 11 11 8 8 11 11 9 9 1 1 13 13 17 17 11 11 11 17 17 17 9 9 10 10 8 8 10 10 8 8 9 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 5 5 8 8 8 8 9 9 9 9 12 12 12 12 12 12 8 8 11 11 9 9 11 11 10 10 11 11 11 11 13 13 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 10 3 7 3 7 4 7 4 7 18 19 20 18 19 20 1 7 4 6 2 7 3 6 7 14 3 4 3 4 21 22 23 21 22 23 1 3 1 3 2 4 2 4 5 14 5 0.0769 180.0449 -180.0359 -0.0205 -0.0005 180.0148 -0.0192 180.0046 -179.9981 0.0257 59.6782 -59.7256 179.9747 -120.3432 120.253 -0.0467 180.0185 0.0 0.0058 -180.0178 180.0221 -0.0012 -0.0053 180.0184 -0.1036 -180.0306 179.9938 -0.0272 0.0223 -179.9987 59.9039 -59.9472 179.9767 -120.1261 120.0228 -0.0534 -180.0208 -0.0056 -0.0418 -180.0266 -180.0183 0.006 0.0128 180.0371 0.0938 180.0099 180.0646 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.11509999999998 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0.00040 0.00012 0.00011 -0.00056 -0.00114 0.00023 0.00014 0.00040 0.00011 0.00003 -0.00001 0.00252 -0.00012 -0.00322 0.00203 0.00256 0.00492 -0.00020 -0.00364 0.00299 -0.00123 0.00635 0.00684 0.01615 -0.00239 0.00535 -0.02554 -0.02273 -0.02149 0.05329 0.00004 -0.02853 0.06969 -0.00011 0.00016 -0.00564 -0.04304 0.20205 -0.00013 0.00006 0.00251 -0.03960 0.00008 -0.02853 0.00003 -0.05930 -0.00002 0.00002 -0.00009 -0.00003 -0.04528 0.41785 0.13759 -0.27185 -0.46216 0.00025 -0.02653 0.10752 0.14240 -0.25582 0.00351 -1.36262 0.01768 0.00350 0.91145 1.22300 -0.42816 0.25937 -0.00066 -0.00024 0.02211 -0.27265 0.00097 -0.33168 0.28546 -0.35713 -0.25604 0.28419 -0.00236 0.51538 -0.96899 0.08664 0.23409 0.00030 -0.81013 0.00171 0.12435 0.22197 0.53895 -0.82500 0.06974 -0.00003 -0.34769 0.44270 0.00144 0.51347 0.02523 -0.19687 0.51725 0.03492 -0.70092 0.00041 0.00180 -0.36346 -0.02988 -0.14581 0.17919 0.00120 0.23291 0.71623 0.24667 0.61178 -0.72990 -0.00046 -0.77446 -0.50892 -0.83046 0.20548 -0.10980 0.17598 -0.00109 -0.80569 -0.02626 1.25173 0.67495 0.54451 -1.27806 -0.67406 -0.36361 0.73205 -1.21451 0.25502 0.16691 -0.27519 0.18670 0.17724 -0.22908 -0.02198 0.00087 -0.04984 -0.10656 0.00011 0.00535 0.00759 -0.01246 0.03265 -0.02282 -0.02135 -0.00494 0.03254 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 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 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 22 H 1S 2S 23 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 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|22 H 1S|2S|23 H 1S|2S 1.15918 0.83107 0.83357 0.73165 0.94537 0.98116 1.16721 0.15274 0.15144 0.44257 1.15908 0.83125 0.81686 0.71683 0.96808 0.95543 1.20170 0.12888 0.12138 0.48128 1.15967 0.83045 0.87392 0.74568 0.88638 1.10888 0.95162 -0.09746 0.30771 0.32587 1.15963 0.83047 0.87156 0.74193 1.07523 0.93890 0.94317 0.21481 0.00274 0.34649 1.15998 0.83017 0.90596 0.77679 1.09881 0.84355 0.89949 0.23253 -0.03894 0.29751 1.15908 0.83128 0.81919 0.69976 0.94194 0.97921 1.20351 0.07767 0.14833 0.47757 1.17416 0.81409 0.74324 0.42078 0.90475 0.89200 0.88067 -0.08112 -0.01220 0.27725 1.17435 0.81411 0.76956 0.26588 0.84456 0.90722 0.81639 -0.08363 0.17765 0.20513 1.17440 0.81405 0.77523 0.25450 0.91623 0.85787 0.77761 0.07831 -0.06344 0.18263 1.17431 0.81417 0.75801 0.52484 0.88440 0.91525 0.82295 0.14231 0.13630 0.24490 1.17446 0.81437 0.78021 0.25617 0.86325 0.86226 0.79182 0.02409 0.21052 0.20121 1.17426 0.81443 0.73507 0.68463 0.81757 0.89913 0.96422 0.10911 0.17478 0.23446 1.17426 0.81443 0.73501 0.68057 0.79791 0.92122 0.96130 0.11290 0.17347 0.23359 0.51931 0.22774 0.49189 0.17569 0.49954 0.18655 0.49238 0.18398 0.50825 0.24392 0.50825 0.24394 0.51364 0.27854 0.50927 0.24889 0.50927 0.24894 0.51386 0.27803 -2.7318 -2.0127 -0.0004 3.3931 -74.9230 -57.4846 -79.6210 -3.8308 0.0067 -0.0097 -4.2468 13.1916 -8.9448 -3.8308 0.0067 -0.0097 -63.0880 -15.5273 -0.0206 13.2960 23.4343 -0.0136 3.4611 3.2940 -0.0029 0.0053 -2089.1699 -1033.6339 -93.2220 -75.4064 0.0488 -3.3043 -0.0413 -0.0084 0.0238 -403.5291 -362.6425 -241.9155 -0.0272 0.0145 6.1785 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.11509999999998 AuxInfo=1/0/N:12,13,10,7,9,8,11,2,6,5,4,3,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:23NNN2N2N2NC3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1;;;s1s3s7;s2s4s7;s5s7;s3s4s6;s2;s6;s10;s1;s2;s6;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.704658 0.000000 2.460580 4.242423 0.000000 4.096314 2.346710 2.472982 0.000000 1.404852 4.544898 3.636774 4.657308 0.000000 4.779596 4.695476 2.334900 2.349011 5.846542 0.000000 2.243870 2.460792 2.498396 2.427626 2.314016 4.119023 0.000000 1.382930 3.712420 1.359446 2.733658 2.321917 3.528491 1.434171 0.000000 3.573925 1.375597 2.867804 1.364165 3.743796 3.595373 1.437245 2.423835 0.000000 2.188469 3.265343 3.610266 3.845112 1.361422 5.500204 1.435664 2.283462 2.694512 0.000000 3.610552 3.607062 1.377009 1.382014 4.550266 1.377269 2.741921 2.271124 2.358550 4.127387 0.000000 6.043105 1.466828 5.154280 2.808062 5.994115 4.950908 3.822288 4.916942 2.496128 4.730495 4.189918 0.000000 6.101780 4.957999 3.718591 2.815075 7.046979 1.462421 5.069971 4.777683 4.179028 6.502337 2.506948 4.770869 0.000000 3.218642 3.357837 4.655989 4.529004 2.109501 6.410816 2.293768 3.355084 3.229543 1.089742 5.034401 4.787028 7.294962 0.000000 1.017104 5.695865 2.848740 4.877312 2.100388 5.159488 3.239501 2.161245 4.514789 3.147127 4.164130 7.003611 6.566438 4.122132 0.000000 4.783122 1.018350 4.827816 3.260635 4.320026 5.595867 2.633180 4.040391 2.058777 2.963267 4.412848 2.156828 5.953032 2.735767 5.799718 0.000000 4.851741 5.582173 2.434357 3.251095 6.071080 1.019324 4.656082 3.777126 4.385877 5.945675 2.032768 5.940348 2.169348 6.933398 5.030544 6.431608 0.000000 6.319638 2.129308 5.186116 2.808223 6.404552 4.699920 4.187826 5.124224 2.828417 5.210236 4.113916 1.104614 4.370723 5.366446 7.236232 2.890403 5.694911 0.000000 6.319985 2.129373 5.187008 2.809153 6.404422 4.701030 4.188147 5.124824 2.828793 5.210486 4.114983 1.104627 4.371947 5.366539 7.236588 2.890032 5.696063 1.780564 0.000000 6.804021 2.100453 6.162182 3.885465 6.561753 6.053706 4.560342 5.788101 3.381582 5.229772 5.266060 1.102810 5.832201 5.059264 7.796296 2.326767 7.042416 1.800080 1.800096 0.000000 6.373364 4.716036 4.118343 2.823515 7.207460 2.130020 5.134109 5.029451 4.111751 6.551290 2.849941 4.377632 1.105291 7.263293 6.915692 5.713655 2.903316 4.155354 3.755689 5.392568 0.000000 6.373868 4.717165 4.118526 2.824507 7.208328 2.130090 5.134905 5.029914 4.112814 6.551923 2.850291 4.378878 1.105307 7.263977 6.916098 5.714802 2.902897 3.755710 4.157962 5.393582 1.781756 0.000000 6.874584 6.061125 4.424329 3.891795 7.923534 2.095255 6.062475 5.613569 5.254645 7.482611 3.386435 5.834224 1.103128 8.320077 7.222109 7.055355 2.344823 5.388724 5.389710 6.877121 1.797784 1.797801 0.000000 1.1170517 0.6836237 0.4263750 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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= 25056 LenC2= 4550 LenP2D= 15783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.34D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -600.305596224354 -600.338146336757 -0.032550112403 -600.459600961229 -0.121454624473 -600.465288326711 -0.005687365482 -600.479706960402 -0.014418633691 -600.481222714259 -0.001515753857 -600.481323868652 -0.000101154393 -600.481329502727 -0.000005634075 -600.481332009360 -0.000002506634 -600.481381121168 -0.000049111808 -600.481381272120 -0.000000150952 -600.481381247122 0.000000024998 -600.481381323003 -0.000000075881 -600.481381327023 -0.000000004020 -600.481381327341 -0.000000000317 -600.481381327373 -0.000000000032 -600.481381327376 -0.000000000003 -600.481381327 17 5.976851488572e+02 -2.948726728618e+03 9.759758821143e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07475513e+00 -7.91847313e-01 -1.54464465e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.024203005 -0.015429186 -0.000013620 -0.017717604 -0.004083249 0.000003160 -0.002864695 -0.004886376 0.000017855 0.001398244 0.007032800 -0.000001340 0.032351337 -0.002670170 0.000079794 -0.013461648 -0.013336916 -0.000017691 0.005755468 0.012892239 0.000056150 -0.009223283 -0.001442456 -0.000035775 -0.004481942 0.003965800 0.000045396 -0.019276532 0.008130336 -0.000105176 0.016487470 0.000948007 -0.000033448 -0.001872881 0.006184450 -0.000018114 0.004837407 -0.003383134 0.000027464 0.009846332 -0.004373664 0.000000001 0.003425845 0.006033715 -0.000006004 0.006982174 0.000090982 -0.000003790 0.006849858 0.001942599 0.000007442 0.001180202 -0.000409640 0.000622833 0.001175186 -0.000404708 -0.000610878 0.002784543 -0.001282058 -0.000001160 -0.000130551 0.000935777 -0.000419422 -0.000126136 0.000928854 0.000404235 0.000284211 0.002615998 0.000002088 0.032351337 0.007657603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -600.485237691606 -600.485265273420 -0.000027581814 -600.485253763426 0.000011509994 -600.485268960788 -0.000015197363 -600.485269492633 -0.000000531844 -600.485269505514 -0.000000012881 -600.485269510414 -0.000000004901 -600.485269510496 -0.000000000082 -600.485269510542 -0.000000000045 -600.485269510560 -0.000000000019 -600.485269511 10 5.977537373864e+02 -2.950774100905e+03 9.769431279029e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 V -14.055295 -14.031094 -14.022305 -14.014048 -13.983029 -13.982291 -9.993155 -9.988519 -9.967655 -9.930918 -9.925988 -9.923118 -9.907128 -0.953219 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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 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 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 22 H 1S 2S 23 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 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|22 H 1S|2S|23 H 1S|2S 1.15920 0.83105 0.83282 0.74130 0.94288 0.97971 1.16324 0.14387 0.17277 0.44425 1.15908 0.83124 0.81751 0.71537 0.96827 0.95603 1.19929 0.12569 0.12582 0.47902 1.15964 0.83046 0.87332 0.73807 0.89134 1.11009 0.95835 -0.10202 0.30300 0.32375 1.15959 0.83048 0.87105 0.73065 1.08105 0.94788 0.94435 0.21336 -0.00610 0.34338 1.16011 0.83004 0.91524 0.79971 1.06431 0.83841 0.90166 0.22347 -0.02151 0.30329 1.15908 0.83127 0.81953 0.69726 0.94445 0.97951 1.20330 0.07013 0.15598 0.47716 1.17415 0.81409 0.74300 0.41693 0.90071 0.89269 0.88527 -0.09079 -0.01035 0.27598 1.17433 0.81410 0.77028 0.25027 0.84973 0.91277 0.81834 -0.08889 0.17522 0.20241 1.17441 0.81403 0.77601 0.25775 0.91597 0.85840 0.77518 0.08613 -0.06117 0.18213 1.17434 0.81416 0.75844 0.53925 0.88559 0.90682 0.81619 0.14156 0.13155 0.24815 1.17442 0.81434 0.78110 0.24304 0.86941 0.86990 0.79388 0.02309 0.21766 0.19860 1.17426 0.81443 0.73585 0.68310 0.81943 0.89856 0.96603 0.10636 0.17245 0.23369 1.17426 0.81444 0.73540 0.67811 0.79657 0.92560 0.96207 0.10962 0.17298 0.23250 0.51416 0.23450 0.48915 0.17915 0.49671 0.18849 0.49171 0.18536 0.50914 0.24309 0.50914 0.24313 0.51265 0.28231 0.51005 0.24956 0.51006 0.24962 0.51279 0.28043 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N N N N N N C C C C C C C H H H H H H H H H H -0.411107 -0.377305 -0.086004 -0.115694 -0.014742 -0.337666 -0.001701 0.121432 0.221151 -0.416034 0.014563 -0.604149 -0.601547 0.251343 0.331696 0.314801 0.322925 0.247779 0.247729 0.205044 0.240382 0.240321 0.206783 0.00000 -1.09212685e+00 -8.33642641e-01 -3.19734111e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7759 -2.1189 -0.0008 3.4922 -75.4014 -57.9401 -79.5486 -3.8646 -0.0030 -0.0024 -4.4380 13.0233 -8.5852 -3.8646 -0.0030 -0.0024 -62.6479 -14.7701 -0.0108 13.0208 20.2038 -0.0328 2.9190 3.4811 0.0037 0.0055 -2104.9611 -1028.6252 -93.0592 -86.1175 -0.1812 -6.8883 0.0609 -0.0951 0.0759 -410.3924 -364.2304 -239.3767 0.0105 -0.0145 3.8572 0 -600.4852695 4.985E-9 2.267E-4 -3.2995625,9.6824696,-6.3829071,-2.8732659,-0.0022195,-0.0018072 C01 [X(C7H10N6)] -1.0921268 -0.8336426 -0.0003197 @ -0.000698686 0.000498234 0.000077079 0.000425269 0.000085363 0.000017039 -0.000220875 0.000100054 -0.000009642 0.000156454 -0.000434107 0.000010958 0.000316698 -0.000339201 -0.000211382 0.000446953 0.000170902 -0.000018876 0.000317770 -0.000253147 -0.000110366 0.000410132 0.000398915 0.000039783 -0.000793458 0.000450716 -0.000077479 -0.000288753 -0.000267081 0.000207520 0.000025055 -0.000138703 0.000043407 0.000174782 -0.000056947 -0.000000260 0.000272698 0.000130285 0.000000296 -0.000002050 0.000112660 0.000015044 0.000032824 -0.000207156 0.000014617 -0.000168887 0.000016034 0.000002559 -0.000043942 -0.000112766 -0.000000259 -0.000054742 0.000012514 -0.000052231 -0.000054478 0.000009748 0.000051012 -0.000075346 0.000069251 0.000001299 -0.000079010 -0.000068360 0.000055388 -0.000081981 -0.000067086 -0.000054300 -0.000016427 -0.000110125 -0.000001207 168.11509999999998 AuxInfo=1/0/N:12,13,10,7,9,8,11,2,6,5,4,3,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:23NNN2N2N2NC3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1;;;s1s3s7;s2s4s7;s5s7;s3s4s6;s2;s6;s10;s1;s2;s6;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000223696 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H10N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.11509999999998 0 1 AuxInfo=1/0/N:12,13,10,7,9,8,11,2,6,5,4,3,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:23NNN2N2N2NC3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1;;;s1s3s7;s2s4s7;s5s7;s3s4s6;s2;s6;s10;s1;s2;s6;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25379.inp" -scrdir="/scratch/" chk=000223696-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 000223696 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 2 2 2 2 2 2 0 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 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| 0.000804 0.000226 0.007701 0.002355 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.466685e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 775.5919520401 150 352 150 47 47 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 23 23 23 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 0 0 168.11509999999998 AuxInfo=1/0/N:12,13,10,7,9,8,11,2,6,5,4,3,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:23NNN2N2N2NC3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1;;;s1s3s7;s2s4s7;s5s7;s3s4s6;s2;s6;s10;s1;s2;s6;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.704659 0.000000 2.460581 4.242424 0.000000 4.096314 2.346710 2.472982 0.000000 1.404852 4.544899 3.636775 4.657308 0.000000 4.779596 4.695476 2.334899 2.349012 5.846542 0.000000 2.243870 2.460792 2.498396 2.427626 2.314017 4.119023 0.000000 1.382931 3.712420 1.359447 2.733657 2.321917 3.528491 1.434171 0.000000 3.573925 1.375597 2.867805 1.364164 3.743797 3.595373 1.437245 2.423835 0.000000 2.188469 3.265343 3.610267 3.845112 1.361422 5.500204 1.435665 2.283462 2.694513 0.000000 3.610553 3.607062 1.377009 1.382015 4.550267 1.377268 2.741921 2.271124 2.358550 4.127387 0.000000 6.043105 1.466828 5.154280 2.808062 5.994116 4.950908 3.822288 4.916942 2.496128 4.730495 4.189918 0.000000 6.101780 4.957999 3.718590 2.815075 7.046979 1.462421 5.069970 4.777683 4.179028 6.502337 2.506948 4.770869 0.000000 3.218642 3.357837 4.655989 4.529004 2.109501 6.410816 2.293768 3.355085 3.229544 1.089743 5.034401 4.787028 7.294962 0.000000 1.017104 5.695865 2.848740 4.877311 2.100388 5.159488 3.239500 2.161245 4.514789 3.147127 4.164129 7.003610 6.566437 4.122132 0.000000 4.783122 1.018350 4.827817 3.260635 4.320027 5.595867 2.633180 4.040392 2.058778 2.963268 4.412848 2.156828 5.953031 2.735767 5.799718 0.000000 4.851741 5.582173 2.434357 3.251095 6.071080 1.019324 4.656081 3.777126 4.385877 5.945675 2.032768 5.940348 2.169348 6.933398 5.030544 6.431608 0.000000 6.319638 2.129308 5.186116 2.808222 6.404552 4.699920 4.187826 5.124224 2.828416 5.210237 4.113916 1.104613 4.370722 5.366446 7.236232 2.890403 5.694910 0.000000 6.319986 2.129374 5.187009 2.809153 6.404423 4.701030 4.188148 5.124825 2.828793 5.210487 4.114983 1.104626 4.371947 5.366540 7.236588 2.890032 5.696063 1.780563 0.000000 6.804021 2.100452 6.162182 3.885464 6.561753 6.053705 4.560342 5.788101 3.381581 5.229771 5.266060 1.102810 5.832201 5.059264 7.796295 2.326767 7.042415 1.800080 1.800095 0.000000 6.373364 4.716036 4.118343 2.823515 7.207460 2.130020 5.134109 5.029450 4.111750 6.551290 2.849940 4.377632 1.105291 7.263293 6.915691 5.713655 2.903315 4.155354 3.755689 5.392568 0.000000 6.373868 4.717165 4.118526 2.824507 7.208329 2.130091 5.134905 5.029914 4.112814 6.551923 2.850290 4.378878 1.105307 7.263977 6.916098 5.714802 2.902897 3.755710 4.157962 5.393581 1.781756 0.000000 6.874584 6.061125 4.424328 3.891795 7.923534 2.095256 6.062475 5.613569 5.254644 7.482612 3.386435 5.834224 1.103128 8.320077 7.222108 7.055355 2.344824 5.388723 5.389710 6.877121 1.797783 1.797801 0.000000 C7H10N6 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 0 0 168.11509999999998 AuxInfo=1/0/N:12,13,10,7,9,8,11,2,6,5,4,3,1/CRV:3.3,4.3,5.3,6.3,7.3,10.2,11.2,12.2/rA:23NNN2N2N2NC3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1;;;s1s3s7;s2s4s7;s5s7;s3s4s6;s2;s6;s10;s1;s2;s6;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1170516 0.6836236 0.4263749 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= 25056 LenC2= 4550 LenP2D= 15783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.34D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -600.310525844244 -600.374082226045 -0.063556381801 -600.462592474283 -0.088510248239 -600.467309145441 -0.004716671157 -600.483555214125 -0.016246068684 -600.485030721835 -0.001475507710 -600.485188669141 -0.000157947306 -600.485197336774 -0.000008667633 -600.485200391920 -0.000003055146 -600.485276607873 -0.000076215953 -600.485276739835 -0.000000131962 -600.485276750330 -0.000000010495 -600.485276820412 -0.000000070082 -600.485276823384 -0.000000002972 -600.485276823555 -0.000000000170 -600.485276823594 -0.000000000039 -600.485276823596 -0.000000000002 -600.485276824 17 5.977536937723e+02 -2.950773978154e+03 9.769430555178e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861800. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.72D-15 1.39D-09 XBig12= 4.38D+02 1.41D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.72D-15 1.39D-09 XBig12= 1.76D+02 2.32D+00. 69 vectors produced by pass 2 Test12= 6.72D-15 1.39D-09 XBig12= 8.11D-01 9.22D-02. 69 vectors produced by pass 3 Test12= 6.72D-15 1.39D-09 XBig12= 8.67D-04 3.23D-03. 50 vectors produced by pass 4 Test12= 6.72D-15 1.39D-09 XBig12= 1.37D-07 4.29D-05. 10 vectors produced by pass 5 Test12= 6.72D-15 1.39D-09 XBig12= 5.92D-12 2.76D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.39D-09 XBig12= 7.96D-16 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 338 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.870 2.722 139.184 -0.013 -0.007 57.416 342.574 -1.927 283.685 -0.054 -0.004 87.610 (Enter /mnt/data/applications/G09/g09/l716.exe) PT900.800S Sun Dec 3 07:09:02 2017 -14.05530 -14.03109 -14.02231 -14.01405 -13.98303 -13.98229 -9.99315 -9.98852 -9.96766 -9.93092 -9.92599 -9.92312 -9.90713 -0.95322 -0.91175 -0.87339 -0.82706 -0.79539 -0.74244 -0.71203 -0.65086 -0.63753 -0.59179 -0.56703 -0.55020 -0.52015 -0.49477 -0.45605 -0.44293 -0.42202 -0.41267 -0.40202 -0.39711 -0.39156 -0.38412 -0.37838 -0.35614 -0.34684 -0.34131 -0.30533 -0.25499 -0.25202 -0.23111 -0.22537 -0.20312 -0.19875 -0.16998 -0.04951 -0.01314 0.01319 0.04275 0.07161 0.07569 0.08845 0.10241 0.11359 0.11471 0.11945 0.13310 0.14314 0.16309 0.17657 0.17735 0.18584 0.18784 0.19473 0.20426 0.22117 0.22274 0.24734 0.24928 0.26337 0.26977 0.26986 0.29194 0.29426 0.30432 0.31037 0.31824 0.32643 0.33412 0.34187 0.36038 0.36342 0.39105 0.40175 0.41300 0.42200 0.43784 0.44980 0.46795 0.47836 0.49550 0.50551 0.52100 0.53763 0.53945 0.56115 0.57786 0.59952 0.60001 0.62606 0.63278 0.63917 0.65775 0.69994 0.72020 0.72073 0.73308 0.75919 0.82037 0.82448 0.84232 0.84911 0.87487 0.88519 0.93003 0.95432 0.97822 0.99823 1.05129 1.06183 1.06849 1.07243 1.09337 1.10653 1.12847 1.16844 1.17812 1.20856 1.24927 1.34982 1.39170 1.41199 1.46526 1.52349 1.55151 22.32683 22.46854 22.53844 22.55202 22.57214 22.60815 22.72198 31.44323 31.48690 31.49461 31.50207 31.57090 31.58166 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 22 23 N N N N N N C C C C C C C H H H H H H H H H H -0.411122 -0.377287 -0.086005 -0.115697 -0.014747 -0.337677 -0.001727 0.121460 0.221184 -0.416018 0.014533 -0.604219 -0.601505 0.251341 0.331700 0.314800 0.322929 0.247790 0.247740 0.205056 0.240378 0.240318 0.206774 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N N N N C C C C C C C -0.079421 -0.062487 -0.086005 -0.115697 -0.014747 -0.014748 -0.001727 0.121460 0.221184 -0.164677 0.014533 0.096367 0.085965 0.00000 -1.11852330e+00 7.97776746e-01 3.20021192e-04 1.71870437e+02 2.72228862e+00 1.39183838e+02 -1.33684639e-02 -6.69322221e-03 5.74161703e+01 -5.9166 0.0007 0.0008 0.0008 8.1261 9.1551 54.9733 64.5326 83.0919 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 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|A|A|A|A|A|A 54.9553 64.4396 83.0109 109.3054 141.7772 161.8857 206.5099 224.2645 235.9808 321.1553 337.8374 415.3595 434.3742 470.0623 512.5227 533.6477 588.0404 626.0398 641.5196 662.7433 716.0448 716.2582 779.9276 781.6664 823.9956 903.0226 946.5972 1007.2416 1026.1173 1077.0829 1123.5607 1125.6304 1143.0516 1169.3268 1186.2950 1213.0262 1257.0610 1288.6653 1332.3583 1365.3785 1390.5058 1414.3279 1422.1577 1441.4761 1452.7846 1455.6425 1462.9800 1483.5510 1493.9556 1507.3224 1549.9023 1589.7231 1606.6523 2979.4938 2987.8701 3055.2805 3067.4705 3097.1506 3103.9390 3204.3563 3589.6602 3596.6209 3625.4151 1.0371 1.3369 2.1356 3.6478 3.0096 3.5310 3.6501 4.2661 6.0925 4.0681 7.6335 4.7118 1.2072 5.5560 1.1350 8.7148 1.9764 4.1249 1.9112 9.3004 5.7877 8.6930 9.3868 3.8304 1.6556 4.9958 3.2855 4.8383 5.1612 1.7370 1.2818 1.2759 4.3102 1.9172 2.5858 1.6352 4.3331 2.6092 2.5746 6.6679 3.1671 1.7334 1.4719 1.2940 1.0416 1.0417 1.6370 1.4384 1.0896 1.6752 4.4767 6.2669 5.5971 1.0341 1.0337 1.1011 1.1012 1.1005 1.1014 1.0971 1.0773 1.0781 1.0821 0.0018 0.0033 0.0087 0.0257 0.0356 0.0545 0.0917 0.1264 0.1999 0.2472 0.5133 0.4789 0.1342 0.7233 0.1757 1.4622 0.4027 0.9525 0.4634 2.4068 1.7484 2.6276 3.3641 1.3789 0.6623 2.4002 1.7345 2.8921 3.2018 1.1873 0.9534 0.9525 3.3180 1.5445 2.1440 1.4176 4.0342 2.5530 2.6928 7.3240 3.6080 2.0429 1.7540 1.5842 1.2952 1.3004 2.0644 1.8653 1.4328 2.2424 6.3361 9.3314 8.5125 5.4089 5.4371 6.0561 6.1046 6.2196 6.2519 6.6371 8.1789 8.2165 8.3798 0.2717 1.0850 0.1525 7.1882 1.1358 2.7096 1.2734 5.2608 3.7508 1.6204 4.1974 7.1851 96.7558 2.1831 99.2891 1.3636 54.2597 1.7777 75.2787 11.0637 7.9492 3.4460 8.0325 43.6387 15.9875 42.3971 15.3515 5.3068 10.3711 19.8028 1.2006 2.4993 18.4281 3.1201 10.9390 12.7788 4.3345 17.8315 23.9311 25.4172 6.7989 117.6095 26.5360 17.1412 4.9130 21.2465 18.1561 4.2415 4.1073 66.9604 718.8232 229.7627 603.1103 76.8120 70.1872 38.3445 30.7297 34.0949 21.7467 6.8824 70.5269 44.5617 80.5211 7 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.07 0.00 0.00 -0.02 0.23 0.44 0.33 -0.23 -0.44 0.33 0.00 0.00 -0.54 0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.12 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 -0.03 0.04 -0.01 0.03 0.04 0.00 0.00 0.07 -0.13 -0.45 -0.43 0.13 0.45 -0.43 0.00 0.00 0.38 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 0.15 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 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