Gaussian 09 GINC-KIMIK2026 CBGUSER 000164846 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 166.11909999999995 0 1 AuxInfo=1/0/N:10,13,12,11,9,7,6,8,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.2,11.2,12.2/rA:20NN2N2N2N1C3C3C3C3CC3C3C3HHHHHHH/rB:;;s3;s4;s1;s2s6;s1s2s3;s6;s1;s7;s9;s11s12;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6662.inp" -scrdir="/scratch/" chk=000164846.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000164846 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 6 6 7 9 9 10 10 10 11 11 12 12 13 6 8 10 7 8 4 8 5 7 9 11 12 14 15 16 17 13 18 13 19 20 1.3714 1.3671 1.4464 1.3759 1.3143 1.2683 1.3543 1.1413 1.3922 1.3953 1.405 1.3987 1.084 1.0927 1.0928 1.0925 1.4004 1.0854 1.3968 1.0872 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 7 4 1 1 7 2 2 6 1 1 2 6 6 12 1 1 1 15 15 16 7 7 13 9 9 13 11 11 12 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 8 10 10 8 8 7 9 9 6 11 11 2 3 3 12 14 14 15 16 17 16 17 17 13 18 18 13 19 19 12 20 20 107.7838 125.6807 126.5355 105.0481 114.6736 104.3859 132.2925 123.3215 110.8278 130.0058 119.1664 111.9544 119.7261 128.3195 116.7461 122.2883 120.9653 109.6371 108.0171 109.5383 110.4874 108.6798 110.4697 118.4973 121.0541 120.4487 121.25 119.3278 119.4222 121.0187 119.4339 119.5475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 3 3 4 4 5 5 18 18 -1 -2 178.5032 estimate D2E/DX2|estimate D2E/DX2 180.0142 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 8 8 10 10 6 6 10 10 6 6 6 8 8 8 8 8 7 7 4 4 1 1 9 9 1 1 7 7 2 2 6 6 6 6 14 14 7 7 18 18 9 9 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 6 6 6 6 8 8 8 8 10 10 10 10 10 10 7 7 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 9 7 9 2 3 2 3 15 16 17 15 16 17 6 11 1 3 1 2 2 11 2 11 12 14 12 14 13 18 13 18 13 19 13 19 12 20 12 20 11 20 11 20 -0.012 179.9828 -179.9183 0.0764 0.0162 179.9776 179.9215 -0.1171 149.2951 -90.252 30.1215 -30.5939 89.859 -149.7675 0.0049 -179.9966 -0.0128 -179.97 -179.9544 -0.0001 0.0046 -179.9942 -179.9908 0.0105 -179.9952 0.1755 -0.0013 -179.8306 179.9918 -0.0099 -0.0098 179.9886 -0.0085 -179.9601 179.8232 -0.1285 0.0004 179.9895 -179.998 -0.0089 0.0091 -179.9801 179.9607 -0.0284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 120 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 4008 LenP2D= 14304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.47D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00601 0.02038 0.02051 0.02078 0.02104 0.02114 0.02118 0.02126 0.02134 0.02167 0.02294 0.02319 0.02509 0.06716 0.07552 0.07700 0.10831 0.15698 0.15962 0.16000 0.16011 0.16097 0.16301 0.17132 0.21802 0.22118 0.22685 0.24730 0.25054 0.25160 0.25450 0.27599 0.34482 0.34591 0.34709 0.35156 0.35189 0.35362 0.35554 0.39108 0.39353 0.40891 0.41785 0.44557 0.45612 0.45863 0.47334 0.47817 0.49763 0.52942 0.60290 0.77116 1.28720 RFO step: Lambda=-2.56415345D-07. 1 2 3 0.00139050 0.00000213 0.00000000 0.00000227 0.00000152 0.00000152 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.65768 2.64771 2.76702 2.67011 2.54182 2.39628 2.65855 2.23231 2.72115 2.66270 2.67030 2.66873 2.06919 2.07942 2.08767 2.08769 2.66590 2.06732 2.69469 2.07018 2.06992 1.84553 2.21564 2.22201 1.81312 2.08634 1.84160 2.30232 2.13926 1.92703 2.26441 2.09175 1.99749 2.05505 2.23064 2.03567 2.13349 2.11402 1.89617 1.93105 1.93083 1.90154 1.90141 1.90238 2.05763 2.10025 2.12530 2.12090 2.08191 2.08037 2.12116 2.08459 2.07744 3.30955 3.14103 0.00053 3.14111 3.13781 -0.00480 -0.00046 -3.14135 -3.13771 0.00458 3.14051 -1.05598 1.05410 -0.00631 2.08039 -2.09272 0.00019 -3.14107 0.00016 3.14097 -3.14153 0.00087 -0.00047 3.14083 -3.14116 0.00014 -3.14063 0.00102 -0.00020 3.14145 3.14122 -0.00024 -0.00001 -3.14148 0.00015 -3.14158 -3.14150 -0.00005 -0.00003 3.14157 3.14143 -0.00015 -0.00004 3.14154 -3.14149 0.00009 0.00000 -0.00004 -0.00002 0.00013 -0.00014 -0.00010 0.00008 0.00014 -0.00011 -0.00001 -0.00004 -0.00003 -0.00001 -0.00004 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00006 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00005 -0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00004 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00008 0.00000 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00018 -0.00011 0.00016 -0.00005 -0.00012 0.00038 0.00025 -0.00011 -0.00010 0.00000 0.00004 -0.00002 0.00003 -0.00003 0.00000 -0.00004 0.00000 -0.00004 -0.00003 -0.00001 -0.00003 0.00013 -0.00008 0.00010 -0.00016 0.00010 0.00000 -0.00010 -0.00017 0.00008 0.00009 0.00000 -0.00002 0.00002 0.00006 -0.00010 0.00004 0.00026 -0.00018 -0.00008 -0.00023 0.00027 -0.00003 0.00000 -0.00007 0.00008 0.00001 0.00004 -0.00005 -0.00006 0.00009 -0.00003 -0.00059 0.00050 -0.00056 -0.00001 0.00230 0.00285 0.00054 0.00013 -0.00234 -0.00276 0.00094 0.00072 0.00051 0.00441 0.00419 0.00397 -0.00012 -0.00009 -0.00026 0.00021 0.00035 -0.00013 0.00044 0.00041 -0.00004 -0.00007 -0.00049 -0.00031 0.00014 0.00032 -0.00012 -0.00011 -0.00008 -0.00008 -0.00005 -0.00003 -0.00023 -0.00021 0.00017 0.00004 0.00016 0.00003 -0.00010 0.00003 -0.00013 0.00000 -0.00008 -0.00001 0.00004 0.00020 -0.00025 -0.00005 0.00004 -0.00001 -0.00016 0.00005 -0.00011 -0.00010 -0.00001 -0.00017 0.00003 -0.00005 0.00000 -0.00003 -0.00002 -0.00001 -0.00004 -0.00008 -0.00003 0.00011 -0.00034 0.00030 -0.00010 0.00007 0.00003 0.00022 -0.00027 0.00004 0.00029 -0.00010 -0.00019 -0.00006 0.00014 -0.00008 -0.00044 0.00028 0.00034 0.00002 -0.00019 -0.00002 -0.00005 -0.00004 0.00008 0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00002 0.00025 0.00057 0.00003 0.00016 0.00114 0.00128 -0.00014 -0.00011 -0.00126 -0.00123 -0.00075 -0.00083 -0.00044 0.00060 0.00052 0.00091 -0.00017 -0.00027 0.00019 0.00015 -0.00056 -0.00053 0.00009 0.00018 -0.00003 0.00007 -0.00013 -0.00032 0.00002 -0.00017 0.00011 0.00005 -0.00001 -0.00007 -0.00017 -0.00006 0.00003 0.00014 -0.00013 0.00005 -0.00007 0.00011 0.00023 0.00005 0.00012 -0.00006 0.00004 -0.00018 -0.00007 0.00036 -0.00030 -0.00018 0.00042 0.00024 -0.00027 -0.00005 -0.00011 -0.00006 -0.00003 -0.00014 0.00001 -0.00005 -0.00004 -0.00003 -0.00006 -0.00004 -0.00005 -0.00010 0.00010 0.00002 -0.00024 0.00014 0.00000 0.00006 -0.00007 0.00005 -0.00019 0.00014 0.00029 -0.00013 -0.00017 0.00000 0.00003 -0.00004 -0.00018 0.00010 0.00026 -0.00021 0.00008 -0.00005 -0.00005 -0.00011 0.00016 0.00002 0.00000 -0.00002 -0.00005 0.00010 -0.00005 -0.00034 0.00107 -0.00054 0.00015 0.00344 0.00413 0.00040 0.00002 -0.00360 -0.00398 0.00020 -0.00011 0.00006 0.00502 0.00471 0.00488 -0.00029 -0.00036 -0.00007 0.00036 -0.00021 -0.00066 0.00053 0.00060 -0.00007 -0.00001 -0.00062 -0.00063 0.00016 0.00015 -0.00001 -0.00007 -0.00009 -0.00015 -0.00022 -0.00008 -0.00021 -0.00007 0.00004 0.00009 0.00009 0.00015 0.00013 0.00008 -0.00001 -0.00006 2.65772 2.64753 2.76695 2.67047 2.54151 2.39611 2.65897 2.23255 2.72089 2.66265 2.67019 2.66867 2.06915 2.07929 2.08768 2.08763 2.66585 2.06729 2.69462 2.07014 2.06988 1.84543 2.21574 2.22202 1.81288 2.08648 1.84161 2.30238 2.13920 1.92709 2.26422 2.09188 1.99778 2.05493 2.23047 2.03568 2.13353 2.11398 1.89599 1.93115 1.93109 1.90133 1.90149 1.90233 2.05758 2.10014 2.12546 2.12092 2.08192 2.08035 2.12111 2.08468 2.07739 3.30921 3.14210 -0.00001 3.14125 3.14125 -0.00068 -0.00006 -3.14133 -3.14131 0.00060 3.14071 -1.05608 1.05416 -0.00129 2.08510 -2.08784 -0.00009 -3.14143 0.00009 3.14133 3.14144 0.00021 0.00006 3.14143 -3.14124 0.00013 -3.14125 0.00039 -0.00004 -3.14158 3.14121 -0.00031 -0.00011 3.14156 -0.00007 3.14152 3.14148 -0.00012 0.00000 -3.14153 3.14152 -0.00001 0.00009 -3.14157 -3.14150 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000035 0.005252 0.001390 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.208611e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 3 3 4 6 6 7 9 9 10 10 10 11 11 12 12 13 6 8 10 7 8 4 8 5 7 9 11 12 14 15 16 17 13 18 13 19 20 1.4064 1.4011 1.4642 1.413 1.3451 1.2681 1.4068 1.1813 1.44 1.409 1.4131 1.4122 1.095 1.1004 1.1047 1.1048 1.4107 1.094 1.426 1.0955 1.0954 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 6 6 8 7 4 1 1 7 2 2 6 1 1 2 6 6 12 1 1 1 15 15 16 7 7 13 9 9 13 11 11 12 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 8 10 10 8 8 7 9 9 6 11 11 2 3 3 12 14 14 15 16 17 16 17 17 13 18 18 13 19 19 12 20 20 105.7411 126.9467 127.3117 103.8841 119.5384 105.5161 131.9131 122.5708 110.4109 129.7409 119.8482 114.4478 117.7459 127.8063 116.6355 122.2401 121.1244 108.6425 110.6412 110.6286 108.9501 108.943 108.9986 117.8937 120.3354 121.7709 121.5185 119.2849 119.1966 121.5334 119.4379 119.0287 -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 = 0.0001|-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 A33 3 4 5 18 -1 189.6232 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 8 8 10 10 6 6 10 10 6 6 6 8 8 8 8 8 7 7 4 4 1 1 9 9 1 1 7 7 2 2 6 6 6 6 14 14 7 7 18 18 9 9 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 6 6 6 6 8 8 8 8 10 10 10 10 10 10 7 7 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 9 7 9 2 3 2 3 15 16 17 15 16 17 6 11 1 3 1 2 2 11 2 11 12 14 12 14 13 18 13 18 13 19 13 19 12 20 12 20 11 20 11 0.0305 179.9722 179.7831 -0.2752 -0.0263 -179.9859 -179.7777 0.2626 179.938 -60.5029 60.3953 -0.3613 119.1977 -119.9041 0.0112 -179.9698 0.0094 179.9642 180.0033 0.0498 -0.0268 179.9564 -179.9753 0.0079 -179.945 0.0587 -0.0117 -180.008 179.9787 -0.014 -0.0008 180.0065 0.0089 180.0007 180.0052 -0.0029 -0.0019 -180.0013 179.9907 -0.0087 -0.0023 -180.0029 -179.9942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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1.97305 2.20019 -1.21955 -1.29415 -0.24346 0.54886 2.29616 -1.68547 0.11411 -0.07142 -0.09507 0.05458 -0.09704 -0.07244 0.02902 0.01177 0.03568 -0.03050 -0.05185 0.01981 -0.03713 -0.03385 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.15906 0.83105 0.82609 0.67600 0.98715 0.98773 1.16276 0.07759 0.07066 0.41144 1.15962 0.83042 0.87535 0.72853 0.96575 1.08099 0.92589 0.00629 0.17741 0.30328 1.15956 0.83044 0.87854 0.70193 0.88627 0.99623 1.08661 0.01348 0.14607 0.31974 1.15940 0.83073 0.88988 0.47363 1.02322 0.99033 1.02807 0.17652 0.13264 0.29057 1.16050 0.82945 0.96498 0.80338 0.87262 0.86278 0.93665 0.17647 0.15940 0.22275 1.17423 0.81390 0.76431 0.26168 0.88295 0.91531 0.84950 -0.10171 -0.07199 0.20595 1.17424 0.81392 0.76478 0.35121 0.87657 0.93364 0.83481 -0.03054 0.05176 0.21654 1.17416 0.81424 0.77747 0.19420 0.85061 0.88756 0.89483 -0.03721 0.22448 0.20082 1.17429 0.81413 0.74700 0.50994 0.90434 0.94600 0.80195 0.03710 0.18207 0.25735 1.17417 0.81438 0.73641 0.70209 0.98119 0.76909 0.97335 0.19283 0.08097 0.21355 1.17436 0.81408 0.75333 0.53285 0.91679 0.94913 0.76134 0.00098 0.18687 0.23366 1.17437 0.81414 0.75465 0.51460 0.93826 0.91933 0.76742 0.12309 -0.02958 0.24735 1.17437 0.81416 0.75402 0.50938 0.93016 0.92596 0.77278 0.07338 0.02199 0.25324 0.51937 0.24360 0.51141 0.22776 0.51474 0.23673 0.51453 0.25027 0.51728 0.23065 0.51960 0.25019 0.51942 0.24768 -1.2807 3.6214 0.0206 3.8412 -72.7136 -68.3535 -76.4464 4.1701 0.0637 0.1685 -0.2091 4.1510 -3.9419 4.1701 0.0637 0.1685 -25.7260 6.9240 -0.8336 -17.0392 7.5956 0.7920 16.2061 -1.0722 0.7463 0.1273 -2293.0093 -738.9480 -84.1705 63.2561 1.4247 19.0075 2.8578 -0.3876 -2.4200 -539.4974 -427.1651 -152.9621 2.4379 0.0134 -7.2427 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11909999999995 AuxInfo=1/0/N:10,13,12,11,9,7,6,8,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.2,11.2,12.2/rA:20NN2N2N2N1C3C3C3C3CC3C3C3HHHHHHH/rB:;;s3;s4;s1;s2s6;s1s2s3;s6;s1;s7;s9;s11s12;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.309168 0.000000 2.403675 2.471513 0.000000 3.563183 2.856815 1.268058 0.000000 4.731722 3.727328 2.440726 1.181289 0.000000 1.406381 2.342888 3.563045 4.548456 5.647826 0.000000 2.266036 1.412959 3.556829 4.193226 5.127507 1.439972 0.000000 1.401109 1.345072 1.406844 2.312184 3.434293 2.238340 2.172043 0.000000 2.571146 3.681246 4.906718 5.943390 7.053548 1.409039 2.498695 3.631345 0.000000 1.464242 3.715308 2.944725 4.212774 5.380635 2.568553 3.698625 2.567922 3.230035 0.000000 3.606658 2.558536 4.917792 5.414511 6.226247 2.468943 1.413060 3.562050 2.902051 4.978097 0.000000 3.771109 4.212886 5.937163 6.829267 7.858394 2.400827 2.817780 4.563896 1.412231 4.616548 2.475423 0.000000 4.166727 3.781952 5.941149 6.609097 7.506513 2.789725 2.419112 4.536533 2.476550 5.325320 1.410731 1.425967 0.000000 2.935108 4.540089 5.337344 6.484914 7.640328 2.197832 3.498848 4.219533 1.094966 3.073372 3.996995 2.189052 3.471822 0.000000 2.094027 3.983113 2.471564 3.681138 4.785555 3.431752 4.324945 2.666250 4.278310 1.100384 5.694347 5.636717 6.221425 4.173696 0.000000 2.122485 4.319802 3.694961 4.933949 6.084559 2.910761 4.138247 3.277297 3.270742 1.104750 5.308937 4.643791 5.491276 2.919019 1.794677 0.000000 2.122334 4.323692 3.699279 4.939434 6.090844 2.909916 4.140083 3.280924 3.266503 1.104756 5.310166 4.640653 5.490439 2.911574 1.794603 1.798777 0.000000 4.445797 2.872443 5.343170 5.600815 6.239633 3.464747 2.180606 4.103456 3.996024 5.876276 1.093981 3.474138 2.193659 5.090973 6.486764 6.254670 6.256897 0.000000 4.709661 5.307810 6.962143 7.895268 8.939821 3.400217 3.912941 5.610555 2.169796 5.366424 3.455457 1.095491 2.181176 2.514143 6.434606 5.275278 5.270875 4.365774 0.000000 5.260715 4.707307 6.968991 7.561718 8.395795 3.884780 3.415453 5.572413 3.455407 6.412506 2.169999 2.179231 1.095357 4.360002 7.316532 6.545623 6.544762 2.525198 2.491876 0.000000 1.8573664 0.5182707 0.4062667 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 3988 LenP2D= 14164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.04D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -581.717443936660 -580.550121905118 1.167322031541 -581.484472952111 -0.934351046993 -581.529138633405 -0.044665681293 -581.935920830467 -0.406782197063 -581.951299817332 -0.015378986865 -581.973627867915 -0.022328050583 -581.976033445755 -0.002405577841 -581.976172899658 -0.000139453902 -581.976186577452 -0.000013677794 -581.976187996233 -0.000001418781 -581.976152370851 0.000035625382 -581.976152255649 0.000000115202 -581.976152532619 -0.000000276970 -581.976152550779 -0.000000018161 -581.976152559105 -0.000000008326 -581.976152560188 -0.000000001083 -581.976152560356 -0.000000000168 -581.976152560390 -0.000000000034 -581.976152560 19 5.802617995289e+02 -2.811885884244e+03 9.211830637818e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.03885360e-01 1.42476270e+00 8.09078382e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.005187588 0.036810872 0.006035369 0.014791702 -0.041234532 -0.000258482 0.044273853 0.013687385 0.000011018 -0.050303187 0.050889082 0.000372266 0.057324556 -0.058097919 -0.000146230 -0.014585259 0.017801769 -0.000733273 -0.017346024 -0.036263190 -0.000182924 -0.024522355 0.002145282 -0.000135292 -0.003513514 0.006679648 0.000011165 0.001927969 0.001025254 -0.001912255 -0.000719613 -0.008922590 0.000055484 -0.008940872 0.015315458 0.000207205 0.002023900 -0.016678136 -0.000011425 -0.001689257 0.007298939 -0.000293990 0.005384408 0.002561233 0.000269249 0.001576783 0.010083142 -0.005118599 -0.004446012 0.004124671 0.001836169 0.002966749 -0.005625748 0.000022980 -0.005313419 0.002211924 0.000002621 -0.004077996 -0.003812544 -0.000031056 0.058097919 0.018765337 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -581.994271187373 -581.994290573405 -0.000019386032 -581.994290583034 -0.000000009630 -581.994290524298 0.000000058736 -581.994290695189 -0.000000170891 -581.994290710435 -0.000000015246 -581.994290710698 -0.000000000263 -581.994290710746 -0.000000000048 -581.994290710737 0.000000000009 -581.994290711 9 5.792608818982e+02 -2.778140130421e+03 9.049750379520e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.15914 0.83106 0.82287 0.71193 0.97001 0.97044 1.15560 0.10039 0.07771 0.41886 1.15979 0.83028 0.88564 0.76973 0.94491 1.05446 0.91359 0.02254 0.18286 0.30732 1.15962 0.83044 0.87799 0.73106 0.87746 0.98214 1.08202 0.02481 0.16812 0.33015 1.15946 0.83074 0.89066 0.50632 1.01777 0.97394 1.01795 0.09157 0.19438 0.29661 1.16059 0.82943 0.97006 0.83690 0.86323 0.83517 0.93767 0.17423 0.17285 0.24185 1.17432 0.81398 0.76140 0.31281 0.86535 0.89600 0.83942 -0.10686 -0.08001 0.21475 1.17434 0.81397 0.76291 0.40007 0.86215 0.91262 0.82317 -0.03993 0.04473 0.22571 1.17431 0.81428 0.77863 0.22876 0.81896 0.86577 0.88110 -0.04532 0.19434 0.20793 1.17433 0.81414 0.74724 0.52861 0.89652 0.94071 0.79442 0.02655 0.16603 0.26113 1.17421 0.81442 0.73367 0.71696 0.97857 0.76006 0.96378 0.21545 0.08228 0.20341 1.17438 0.81410 0.75289 0.54428 0.90939 0.94421 0.76167 0.00686 0.17054 0.23624 1.17441 0.81417 0.75427 0.53039 0.93131 0.90685 0.76228 0.12008 -0.02601 0.25128 1.17441 0.81419 0.75392 0.52558 0.92417 0.91425 0.76641 0.07682 0.02103 0.25574 0.51411 0.24853 0.50704 0.22102 0.50934 0.24903 0.50934 0.24916 0.51246 0.23629 0.51557 0.25931 0.51551 0.25671 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N N N N C C C C C C C C H H H H H H H -0.218009 -0.071126 -0.063802 0.020606 -0.021987 0.308855 0.020259 0.081252 -0.349681 -0.642818 -0.314562 -0.219053 -0.226518 0.237360 0.271943 0.241630 0.241504 0.251255 0.225114 0.227776 0.00000 -7.32710345e-01 1.48564542e+00 -2.62254428e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8624 3.7761 -0.0667 4.2109 -75.2475 -67.1014 -77.2751 4.9462 -0.0375 0.0250 -2.0395 6.1066 -4.0671 4.9462 -0.0375 0.0250 -50.0390 8.9834 -2.1264 -15.4748 10.8436 -2.2541 14.7629 -0.5404 -1.1685 0.4836 -2581.3382 -730.0869 -86.5235 73.6069 -20.2460 6.8241 2.6684 -19.9015 2.6493 -557.9266 -463.5210 -153.9882 2.6029 -6.9642 -13.5702 0 -581.9942907 9.398E-9 7.544E-5 -1.5162968,4.5400971,-3.0238003,3.6773692,-0.0278814,0.0186179 C01 [X(C8H7N5)] -0.7327103 1.4856454 -0.0262254 @ 0.000084046 -0.000001341 -0.000133397 0.000218556 0.000063527 0.000027927 0.000125500 -0.000094977 -0.000009331 -0.000146434 0.000184220 -0.000066416 0.000103965 -0.000090897 0.000042401 0.000025071 -0.000091633 0.000077833 -0.000202000 0.000151675 -0.000012814 -0.000232151 -0.000103585 0.000041098 -0.000006976 -0.000013355 -0.000026776 -0.000011702 -0.000010783 0.000084530 0.000024226 -0.000004915 -0.000005953 0.000020442 -0.000004799 0.000005222 -0.000004600 0.000008544 -0.000004458 -0.000004165 -0.000011709 0.000001749 -0.000037627 -0.000023638 -0.000000296 0.000008364 0.000017322 -0.000004509 0.000010509 0.000002750 -0.000018237 0.000009744 0.000013014 -0.000001354 0.000009262 -0.000003474 0.000000203 0.000005968 0.000014053 0.000002578 166.11909999999995 AuxInfo=1/0/N:10,13,12,11,9,7,6,8,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.2,11.2,12.2/rA:20NN2N2N2N1C3C3C3C3CC3C3C3HHHHHHH/rB:;;s3;s4;s1;s2s6;s1s2s3;s6;s1;s7;s9;s11s12;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000164846 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H7N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11909999999995 0 1 AuxInfo=1/0/N:10,13,12,11,9,7,6,8,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.2,11.2,12.2/rA:20NN2N2N2N1C3C3C3C3CC3C3C3HHHHHHH/rB:;;s3;s4;s1;s2s6;s1s2s3;s6;s1;s7;s9;s11s12;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7292.inp" -scrdir="/scratch/" chk=000164846-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 000164846 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000227 0.000074 0.007238 0.002286 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.515516e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 711.9099120516 144 340 144 45 45 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11909999999995 AuxInfo=1/0/N:10,13,12,11,9,7,6,8,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.2,11.2,12.2/rA:20NN2N2N2N1C3C3C3C3CC3C3C3HHHHHHH/rB:;;s3;s4;s1;s2s6;s1s2s3;s6;s1;s7;s9;s11s12;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.309169 0.000000 2.403675 2.471512 0.000000 3.563183 2.856815 1.268058 0.000000 4.731722 3.727329 2.440726 1.181289 0.000000 1.406381 2.342888 3.563045 4.548456 5.647826 0.000000 2.266035 1.412959 3.556829 4.193226 5.127507 1.439972 0.000000 1.401110 1.345072 1.406844 2.312184 3.434293 2.238341 2.172043 0.000000 2.571146 3.681246 4.906718 5.943390 7.053548 1.409039 2.498695 3.631346 0.000000 1.464241 3.715308 2.944725 4.212774 5.380635 2.568553 3.698625 2.567922 3.230034 0.000000 3.606658 2.558537 4.917792 5.414512 6.226248 2.468943 1.413061 3.562050 2.902052 4.978097 0.000000 3.771108 4.212886 5.937162 6.829267 7.858394 2.400827 2.817780 4.563896 1.412231 4.616547 2.475423 0.000000 4.166727 3.781952 5.941149 6.609097 7.506513 2.789726 2.419112 4.536534 2.476550 5.325319 1.410731 1.425968 0.000000 2.935108 4.540090 5.337344 6.484914 7.640329 2.197833 3.498848 4.219534 1.094966 3.073371 3.996996 2.189052 3.471822 0.000000 2.094027 3.983113 2.471564 3.681138 4.785554 3.431752 4.324945 2.666250 4.278310 1.100385 5.694347 5.636717 6.221425 4.173696 0.000000 2.122485 4.319802 3.694961 4.933949 6.084559 2.910761 4.138247 3.277297 3.270741 1.104749 5.308937 4.643791 5.491276 2.919019 1.794678 0.000000 2.122334 4.323692 3.699279 4.939434 6.090844 2.909917 4.140083 3.280924 3.266503 1.104756 5.310166 4.640653 5.490439 2.911574 1.794603 1.798777 0.000000 4.445797 2.872443 5.343170 5.600815 6.239633 3.464747 2.180606 4.103456 3.996024 5.876276 1.093981 3.474138 2.193660 5.090974 6.486764 6.254670 6.256897 0.000000 4.709662 5.307811 6.962143 7.895269 8.939822 3.400217 3.912942 5.610556 2.169797 5.366424 3.455457 1.095492 2.181176 2.514144 6.434607 5.275279 5.270875 4.365774 0.000000 5.260714 4.707307 6.968990 7.561717 8.395795 3.884780 3.415453 5.572413 3.455407 6.412505 2.169998 2.179231 1.095356 4.360002 7.316532 6.545623 6.544761 2.525198 2.491876 0.000000 C8H7N5 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 0 166.11909999999995 AuxInfo=1/0/N:10,13,12,11,9,7,6,8,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.2,11.2,12.2/rA:20NN2N2N2N1C3C3C3C3CC3C3C3HHHHHHH/rB:;;s3;s4;s1;s2s6;s1s2s3;s6;s1;s7;s9;s11s12;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 1.8573663 0.5182707 0.4062667 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= 4278 NPrTT= 22449 LenC2= 3988 LenP2D= 14164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.04D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -581.744085971046 -580.530494740542 1.213591230504 -581.380815178051 -0.850320437509 -581.403179792950 -0.022364614898 -581.958206447114 -0.555026654165 -581.958166999601 0.000039447513 -581.991466206386 -0.033299206784 -581.994094143363 -0.002627936977 -581.994296659488 -0.000202516125 -581.994320201010 -0.000023541522 -581.994294150029 0.000026050981 -581.994290933671 0.000003216358 -581.994294362414 -0.000003428743 -581.994294565910 -0.000000203496 -581.994294584481 -0.000000018571 -581.994294595137 -0.000000010656 -581.994294595918 -0.000000000782 -581.994294596028 -0.000000000110 -581.994294596026 0.000000000002 -581.994294596 19 5.792609042588e+02 -2.778140134853e+03 9.049750239462e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032370. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.07D-15 1.59D-09 XBig12= 7.60D+02 2.16D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.07D-15 1.59D-09 XBig12= 4.37D+02 4.73D+00. 60 vectors produced by pass 2 Test12= 7.07D-15 1.59D-09 XBig12= 2.57D+00 2.39D-01. 60 vectors produced by pass 3 Test12= 7.07D-15 1.59D-09 XBig12= 3.25D-03 5.96D-03. 50 vectors produced by pass 4 Test12= 7.07D-15 1.59D-09 XBig12= 6.41D-07 1.09D-04. 14 vectors produced by pass 5 Test12= 7.07D-15 1.59D-09 XBig12= 6.96D-11 9.40D-07. 2 vectors produced by pass 6 Test12= 7.07D-15 1.59D-09 XBig12= 3.86D-15 6.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 306 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.786 12.726 125.478 -0.022 -0.027 50.909 486.243 72.619 296.070 -0.101 -0.158 76.409 (Enter /mnt/data/applications/G09/g09/l716.exe) PT713.300S 2017-09-12T00:07:12.000+02:00 -14.18346 -14.10522 -14.08843 -14.07318 -14.00042 -10.01841 -9.95336 -9.95215 -9.93788 -9.91901 -9.91239 -9.90973 -9.90826 -1.07237 -0.96728 -0.92556 -0.83515 -0.77628 -0.70629 -0.68933 -0.67055 -0.62982 -0.56092 -0.54249 -0.50938 -0.47975 -0.47734 -0.47375 -0.45152 -0.43773 -0.40798 -0.40243 -0.40042 -0.39681 -0.37839 -0.37714 -0.33094 -0.32264 -0.32061 -0.29226 -0.27557 -0.26619 -0.23546 -0.20918 -0.20078 -0.10162 -0.08611 -0.03725 -0.02454 0.02249 0.04724 0.06980 0.08852 0.09381 0.10648 0.12537 0.13051 0.14192 0.14458 0.15138 0.15520 0.18768 0.19797 0.20248 0.20862 0.22144 0.24018 0.24722 0.26698 0.27653 0.27729 0.29766 0.30645 0.30712 0.32369 0.33573 0.34496 0.35326 0.35417 0.36563 0.36822 0.37826 0.38893 0.38969 0.40570 0.40684 0.41216 0.43163 0.43733 0.44137 0.47196 0.49141 0.49496 0.50899 0.51604 0.54299 0.57456 0.57623 0.59733 0.61070 0.61681 0.62253 0.64690 0.65824 0.66145 0.68031 0.69522 0.73931 0.77512 0.85476 0.88303 0.89310 0.92305 0.93427 0.95698 0.98068 1.00371 1.04607 1.07400 1.10824 1.12180 1.12590 1.17445 1.17703 1.21632 1.27568 1.31118 1.44551 1.45808 1.46454 1.49868 22.28914 22.44649 22.51624 22.54956 22.57260 22.64212 22.67013 22.76620 31.16635 31.48245 31.49735 31.51301 31.55591 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 N N N N N C C C C C C C C H H H H H H H -0.218008 -0.071103 -0.063815 0.020606 -0.021984 0.308838 0.020223 0.081281 -0.349694 -0.642803 -0.314555 -0.219039 -0.226509 0.237363 0.271932 0.241630 0.241503 0.251249 0.225111 0.227772 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 C C C C C C C C -0.218008 -0.071103 -0.063815 0.020606 -0.021984 0.308838 0.020223 0.081281 -0.112330 0.112262 -0.063306 0.006072 0.001263 0.00000 6.97123469e-01 1.50289387e+00 1.15265577e-03 2.18785500e+02 1.27261902e+01 1.25477648e+02 -2.18472428e-02 -2.69035727e-02 5.09089295e+01 -6.6517 -0.5024 -0.0002 0.0008 0.0010 12.4146 68.0038 98.2955 110.9021 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 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