Gaussian 09 GINC-KIMIK2022 CBGUSER 000077025 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.12040000000002 0 1 AuxInfo=1/0/N:6,12,10,11,7,8,9,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:22NN2C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;s3;s1;s1;s4;s4;s2s5;s7;s8;s10s11;s5;s6;s6;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18784.inp" -scrdir="/scratch/" chk=000077025.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 000077025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 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 (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 1 1 1 2 2 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 3 5 6 3 9 4 7 8 9 13 14 15 16 10 17 11 18 19 12 20 12 21 22 1.3689 1.3664 1.4451 1.3165 1.3725 1.4427 1.3948 1.3948 1.3751 1.0812 1.0931 1.0927 1.0928 1.3949 1.0874 1.3949 1.0875 1.0802 1.3949 1.086 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 3 1 1 2 3 3 7 1 1 9 1 1 1 14 14 15 4 4 10 4 4 11 2 2 5 7 7 12 8 8 12 10 10 11 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 6 6 9 2 4 4 7 8 8 9 13 13 14 15 16 15 16 16 10 17 17 11 18 18 5 19 19 12 20 20 12 21 21 11 22 22 107.5723 127.127 125.3007 104.8758 111.5589 123.186 125.2551 120.043 119.9603 119.9967 104.8303 122.8203 132.3494 109.4368 108.6068 108.609 109.6256 109.6235 110.9103 120.0066 120.8771 119.1163 120.0049 120.8813 119.1138 111.1627 121.2884 127.5489 119.9952 120.0187 119.9861 119.9961 120.0114 119.9925 120.0005 120.004 119.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D49 D50 5 5 6 6 3 3 6 6 3 3 3 5 5 5 9 9 3 3 1 1 2 2 3 3 8 8 3 3 7 7 1 1 13 13 4 4 17 17 4 4 18 18 7 7 20 20 8 8 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 3 3 3 3 5 5 5 5 6 6 6 6 6 6 3 3 9 9 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 4 2 4 9 13 9 13 14 15 16 14 15 16 1 4 5 19 7 8 7 8 10 17 10 17 11 18 11 18 2 19 2 19 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10 22 -0.0009 179.9201 -179.9324 -0.0114 -0.0025 -179.9836 179.9305 -0.0505 -179.9358 -60.2913 60.4209 0.1442 119.7887 -119.499 0.004 -179.9151 -0.0056 179.9916 -89.9093 90.1425 90.0007 -89.9474 -179.9434 0.046 0.0047 179.9942 179.9577 -0.0569 0.0095 179.9949 0.0051 -179.9919 179.9835 -0.0135 -0.0142 -179.9986 179.9961 0.0118 -0.0142 179.9923 -179.9999 0.0066 0.0095 -179.9908 179.9939 -0.0064 0.0047 -179.995 179.9982 -0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 132 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 22 22 22 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= 22018 LenC2= 4085 LenP2D= 14585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.01D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01095 0.01522 0.01655 0.01946 0.01982 0.02107 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02168 0.02181 0.02253 0.02330 0.02413 0.07451 0.07639 0.14131 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16099 0.16340 0.21995 0.22000 0.22683 0.23700 0.24006 0.24989 0.25000 0.30352 0.34401 0.34476 0.34495 0.35086 0.35110 0.35271 0.35278 0.35285 0.35890 0.36316 0.38915 0.39626 0.42196 0.42227 0.43098 0.45074 0.46444 0.46479 0.46491 0.47786 0.50679 0.52221 0.63453 RFO step: Lambda=-1.47235134D-06. 1 2 3 0.00235232 0.00000232 0.00000000 0.00000130 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 D49 D50 2.65121 2.64744 2.77859 2.56041 2.64986 2.81282 2.68136 2.68137 2.64017 2.05398 2.08115 2.08557 2.08559 2.67056 2.07105 2.67055 2.07103 2.05509 2.67257 2.07064 2.67258 2.07064 2.07098 1.87131 2.20540 2.20648 1.84375 1.93413 2.13911 2.20995 2.10347 2.10342 2.07628 1.84674 2.13107 2.30537 1.90848 1.93241 1.93258 1.89853 1.89854 1.89264 2.10399 2.08273 2.09629 2.10398 2.08269 2.09634 1.92885 2.11407 2.24027 2.09623 2.09123 2.09570 2.09624 2.09123 2.09569 2.08963 2.09676 2.09676 -0.00005 3.14157 -3.14138 0.00024 0.00011 3.14154 3.14145 -0.00032 -3.13943 -1.04784 1.05204 0.00247 2.09406 -2.08924 -0.00004 3.14153 0.00011 -3.14149 -1.57061 1.57463 1.57101 -1.56693 -3.14127 -0.01981 -0.00327 3.11820 3.14126 0.01974 0.00326 -3.11826 -0.00014 3.14146 -3.14154 0.00007 -0.00067 3.13301 -3.12198 0.01170 0.00069 -3.13302 3.12205 -0.01166 0.00466 3.13734 -3.12901 0.00367 -0.00467 -3.13734 3.12902 -0.00366 0.00005 0.00009 0.00000 -0.00013 0.00038 -0.00013 0.00005 0.00005 -0.00045 -0.00001 -0.00009 -0.00003 -0.00003 0.00001 -0.00005 0.00002 -0.00005 -0.00003 -0.00004 -0.00002 -0.00004 -0.00002 -0.00003 -0.00008 -0.00003 0.00011 0.00001 -0.00001 -0.00022 0.00023 0.00000 0.00000 0.00000 0.00017 -0.00015 -0.00002 0.00007 0.00007 0.00008 -0.00007 -0.00007 -0.00009 -0.00002 -0.00007 0.00009 -0.00002 -0.00007 0.00009 -0.00009 -0.00011 0.00020 0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00019 0.00022 -0.00026 0.00015 0.00026 -0.00020 -0.00012 -0.00012 -0.00052 -0.00013 -0.00006 -0.00002 -0.00002 -0.00021 -0.00004 -0.00021 -0.00004 0.00008 -0.00016 -0.00004 -0.00016 -0.00004 -0.00006 -0.00010 -0.00023 0.00034 0.00053 -0.00035 -0.00025 0.00060 -0.00006 -0.00005 0.00010 0.00055 -0.00038 -0.00017 -0.00016 -0.00001 0.00000 0.00014 0.00014 -0.00010 -0.00008 -0.00022 0.00030 -0.00009 -0.00022 0.00030 -0.00063 0.00014 0.00049 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00004 0.00003 0.00004 0.00011 -0.00003 0.00001 0.00008 -0.00006 -0.00003 -0.00005 0.00004 0.00000 0.00012 -0.00003 0.00014 -0.00001 -0.00028 -0.00043 -0.00014 -0.00029 0.00029 0.00043 0.00014 0.00029 -0.00004 0.00000 -0.00002 0.00002 -0.00002 0.00005 0.00013 0.00021 0.00002 -0.00005 -0.00013 -0.00021 0.00019 0.00019 0.00011 0.00012 -0.00018 -0.00019 -0.00011 -0.00012 0.00044 -0.00001 0.00011 -0.00027 0.00084 -0.00021 0.00025 0.00024 -0.00072 0.00009 -0.00020 -0.00006 -0.00006 0.00015 -0.00011 0.00015 -0.00011 -0.00017 0.00002 -0.00001 0.00001 -0.00001 -0.00005 -0.00035 0.00003 0.00032 -0.00057 0.00043 -0.00107 0.00063 0.00001 0.00000 -0.00001 0.00021 -0.00062 0.00041 0.00064 0.00046 0.00050 -0.00050 -0.00050 -0.00064 -0.00005 -0.00050 0.00055 -0.00005 -0.00050 0.00056 0.00027 -0.00123 0.00096 0.00000 0.00019 -0.00019 0.00001 0.00019 -0.00020 0.00009 -0.00004 -0.00005 -0.00003 0.00010 -0.00018 -0.00005 -0.00024 0.00000 -0.00010 0.00015 0.00032 0.00039 0.00022 0.00014 0.00022 0.00004 0.00030 0.00015 -0.00046 -0.00022 0.00121 -0.00009 0.00137 0.00007 -0.00170 -0.00121 -0.00043 0.00006 0.00171 0.00120 0.00044 -0.00007 0.00044 0.00018 0.00016 -0.00010 0.00020 0.00034 -0.00027 -0.00013 -0.00022 -0.00036 0.00028 0.00014 0.00002 0.00051 -0.00013 0.00037 -0.00001 -0.00050 0.00013 -0.00036 0.00025 0.00020 -0.00015 -0.00012 0.00110 -0.00041 0.00014 0.00012 -0.00125 -0.00004 -0.00026 -0.00008 -0.00007 -0.00007 -0.00016 -0.00006 -0.00016 -0.00009 -0.00015 -0.00005 -0.00015 -0.00005 -0.00011 -0.00046 -0.00020 0.00066 -0.00004 0.00009 -0.00132 0.00123 -0.00004 -0.00005 0.00010 0.00076 -0.00100 0.00024 0.00048 0.00045 0.00049 -0.00036 -0.00036 -0.00075 -0.00013 -0.00072 0.00085 -0.00014 -0.00071 0.00086 -0.00036 -0.00110 0.00145 0.00002 0.00016 -0.00018 0.00003 0.00016 -0.00019 0.00011 -0.00005 -0.00006 -0.00003 0.00012 -0.00020 -0.00005 -0.00023 0.00000 -0.00006 0.00017 0.00036 0.00050 0.00019 0.00016 0.00030 -0.00001 0.00027 0.00011 -0.00042 -0.00022 0.00133 -0.00011 0.00151 0.00007 -0.00198 -0.00165 -0.00057 -0.00023 0.00199 0.00163 0.00058 0.00021 0.00040 0.00018 0.00014 -0.00008 0.00018 0.00040 -0.00014 0.00007 -0.00020 -0.00041 0.00015 -0.00006 0.00020 0.00070 -0.00002 0.00049 -0.00019 -0.00069 0.00002 -0.00048 2.65146 2.64764 2.77843 2.56029 2.65095 2.81241 2.68149 2.68149 2.63892 2.05394 2.08089 2.08549 2.08552 2.67049 2.07089 2.67049 2.07088 2.05500 2.67242 2.07059 2.67243 2.07059 2.07086 1.87085 2.20519 2.20714 1.84371 1.93421 2.13779 2.21118 2.10343 2.10337 2.07638 1.84751 2.13007 2.30561 1.90896 1.93286 1.93308 1.89817 1.89819 1.89189 2.10386 2.08201 2.09714 2.10384 2.08198 2.09720 1.92850 2.11297 2.24172 2.09625 2.09139 2.09552 2.09628 2.09138 2.09550 2.08974 2.09671 2.09670 -0.00008 -3.14149 -3.14158 0.00019 -0.00011 3.14154 3.14139 -0.00014 -3.13907 -1.04733 1.05223 0.00263 2.09437 -2.08926 0.00023 -3.14155 -0.00030 3.14148 -1.56928 1.57452 1.57252 -1.56687 3.13993 -0.02145 -0.00383 3.11797 -3.13993 0.02138 0.00384 -3.11804 0.00026 -3.14154 -3.14140 -0.00002 -0.00049 3.13341 -3.12212 0.01178 0.00049 -3.13343 3.12220 -0.01172 0.00486 3.13804 -3.12903 0.00416 -0.00485 -3.13804 3.12904 -0.00414 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000445 0.000081 0.009897 0.002353 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.702208e-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 1 1 1 2 2 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 3 5 6 3 9 4 7 8 9 13 14 15 16 10 17 11 18 19 12 20 12 21 22 1.403 1.401 1.4704 1.3549 1.4022 1.4885 1.4189 1.4189 1.3971 1.0869 1.1013 1.1036 1.1036 1.4132 1.096 1.4132 1.0959 1.0875 1.4143 1.0957 1.4143 1.0957 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-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 = 0.0|-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 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 3 3 5 3 1 1 2 3 3 7 1 1 9 1 1 1 14 14 15 4 4 10 4 4 11 2 2 5 7 7 12 8 8 12 10 10 11 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 6 6 9 2 4 4 7 8 8 9 13 13 14 15 16 15 16 16 10 17 17 11 18 18 5 19 19 12 20 20 12 21 21 11 22 22 107.218 126.3599 126.4221 105.6389 110.8174 122.5618 126.6208 120.5201 120.5172 118.9623 105.8105 122.1015 132.0879 109.3477 110.719 110.7289 108.7778 108.7785 108.4402 120.5498 119.3317 120.1084 120.549 119.3296 120.1114 110.5151 121.127 128.3579 120.1052 119.8186 120.0747 120.1058 119.8185 120.0742 119.727 120.1354 120.1356 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 5 5 6 6 3 3 6 6 3 3 3 5 5 5 9 9 3 3 1 1 2 2 3 3 8 8 3 3 7 7 1 1 13 13 4 4 17 17 4 4 18 18 7 7 20 20 8 8 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 3 3 3 3 5 5 5 5 6 6 6 6 6 6 3 3 9 9 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 4 2 4 9 13 9 13 14 15 16 14 15 16 1 4 5 19 7 8 7 8 10 17 10 17 11 18 11 18 2 19 2 19 12 20 12 20 12 21 12 21 11 22 11 22 10 22 10 -0.0028 -180.0013 -179.988 0.0135 0.0066 179.9967 179.9917 -0.0181 -179.876 -60.0365 60.2776 0.1416 119.9811 -119.7048 -0.0022 -180.0038 0.0065 180.0059 -89.9893 90.2197 90.0124 -89.7786 180.0184 -1.1348 -0.1873 178.6594 -180.0189 1.1313 0.1869 -178.6629 -0.0082 -180.0075 -179.997 0.0038 -0.0386 179.5084 -178.8764 0.6706 0.0395 -179.5087 178.8803 -0.6679 0.2668 179.7561 -179.279 0.2102 -0.2673 -179.7566 179.2797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.12040000000002 AuxInfo=1/0/N:6,12,10,11,7,8,9,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:22NN2C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;s3;s1;s1;s4;s4;s2s5;s7;s8;s10s11;s5;s6;s6;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.220681 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.15917 0.83104 0.84091 0.62855 1.00485 0.99220 1.12130 0.05953 0.05093 0.40988 1.15976 0.83032 0.89018 0.72879 0.94711 1.11928 0.87252 -0.03828 0.24758 0.28423 1.17419 0.81395 0.76772 0.31445 0.92700 0.83151 0.87798 -0.10124 0.11633 0.26064 1.17425 0.81387 0.75966 0.36613 0.92197 0.79527 0.93401 -0.13512 0.20051 -0.21606 1.17428 0.81423 0.75853 0.41209 0.84054 0.93388 0.86556 0.08291 0.10304 0.26675 1.17418 0.81440 0.73784 0.69432 0.96591 0.78185 0.97393 0.18542 0.07833 0.21129 1.17437 0.81397 0.75540 0.53625 0.93035 0.75840 0.94021 0.07954 0.23865 0.18126 1.17437 0.81397 0.75542 0.53626 0.93035 0.75829 0.94022 0.07940 0.23851 0.18129 1.17430 0.81421 0.76167 0.46262 0.88186 0.92244 0.83306 0.10592 0.15193 0.24659 1.17438 0.81412 0.75691 0.49891 0.92834 0.75680 0.94073 0.01418 0.23858 0.09749 1.17438 0.81412 0.75691 0.49896 0.92835 0.75675 0.94073 0.01419 0.23849 0.09754 1.17439 0.81414 0.75686 0.51572 0.94627 0.75629 0.92090 0.14973 0.23909 -0.03323 0.51464 0.22592 0.51457 0.25495 0.51450 0.23450 0.51448 0.23457 0.51904 0.22738 0.51899 0.22743 0.51914 0.22512 0.52052 0.24541 0.52051 0.24543 0.52038 0.24424 -0.4018 -4.4232 0.0111 4.4414 -60.0262 -73.2263 -65.9220 -5.6443 0.0090 0.0324 6.3653 -6.8348 0.4695 -5.6443 0.0090 0.0324 -5.0693 -10.9381 -0.0178 14.1375 -6.1636 0.0009 -16.6452 2.3007 0.0464 -0.1156 -1804.6396 -451.0770 -298.1648 5.9335 -0.0895 -16.2991 -0.1105 -0.0046 0.2300 -405.9129 -390.4102 -137.1457 0.0347 0.0480 1.8252 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:6,12,10,11,7,8,9,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:22NN2C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;s3;s1;s1;s4;s4;s2s5;s7;s8;s10s11;s5;s6;s6;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270506 0.000000 1.402960 1.354911 0.000000 2.536086 2.541146 1.488482 0.000000 1.400963 2.300298 2.257121 3.685104 0.000000 1.470364 3.688068 2.564415 3.076592 2.563346 0.000000 3.417289 3.432383 2.524687 1.418914 4.557770 3.734721 0.000000 3.418953 3.430766 2.524656 1.418921 4.558617 3.738239 2.444687 0.000000 2.231860 1.402243 2.196909 3.653175 1.397117 3.665350 4.533909 4.533172 0.000000 4.696335 4.723069 3.823173 2.459448 5.913477 4.778315 1.413198 2.824424 5.897741 0.000000 4.697542 4.721883 3.823144 2.459441 5.914125 4.781065 2.824408 1.413195 5.897167 2.446203 0.000000 5.222957 5.254273 4.332274 2.843792 6.489348 5.225440 2.449949 2.449959 6.476277 1.414262 1.414268 0.000000 2.182319 3.367963 3.292705 4.659489 1.086920 2.863622 5.482497 5.483830 2.273547 6.820357 6.821426 7.402449 0.000000 2.108976 4.363558 3.437580 4.147518 2.668476 1.101297 4.785205 4.787487 3.995144 5.844007 5.845876 6.309506 2.521500 0.000000 2.127955 4.104485 2.902927 3.076607 3.278646 1.103636 3.903600 3.300669 4.257662 4.729337 4.245026 4.875389 3.620956 1.792586 0.000000 2.128087 4.105241 2.904552 3.079993 3.277283 1.103648 3.299521 3.911335 4.257089 4.245419 4.736878 4.879783 3.618632 1.792603 1.790702 0.000000 3.460884 3.455081 2.731403 2.176685 4.424061 3.857573 1.095950 3.436649 4.392123 2.179932 3.920214 3.443356 5.291816 4.789516 4.307703 3.287419 0.000000 3.463739 3.452205 2.731310 2.176663 4.425556 3.863547 3.436628 1.095943 4.390736 3.920224 2.179955 3.443379 5.294210 4.793490 3.293166 4.317196 4.339772 0.000000 3.296033 2.173836 3.228873 4.636792 2.240618 4.696575 5.472475 5.471195 1.087507 6.826434 6.825400 7.414693 2.800903 4.909089 5.296856 5.295985 5.264322 5.261932 0.000000 5.510612 5.535375 4.699680 3.449445 6.689202 5.530750 2.176637 3.920120 6.674574 1.095734 3.440462 2.180350 7.561547 6.545065 5.581225 4.837936 2.507853 5.015862 7.569067 0.000000 5.512445 5.533587 4.699645 3.449441 6.690227 5.534974 3.920104 2.176633 6.673681 3.440457 1.095734 2.180348 7.563267 6.548032 4.839893 5.590355 5.015852 2.507893 7.567420 4.348015 0.000000 6.296116 6.329769 5.428180 3.939699 7.578352 6.206439 3.443397 3.443406 7.568010 2.181149 2.181156 1.095913 8.478048 7.271054 5.798537 5.802962 4.349411 4.349440 8.496209 2.513567 2.513566 0.000000 2.1811165 0.5868829 0.5565589 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 22018 LenC2= 4073 LenP2D= 14476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.14D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -495.696674668804 -495.740494578806 -0.043819910002 -495.832950477546 -0.092455898740 -495.570797845366 0.262152632181 -495.844450537740 -0.273652692374 -495.871944920721 -0.027494382981 -495.871989948724 -0.000045028003 -495.871996070663 -0.000006121939 -495.871997948841 -0.000001878178 -495.872014924173 -0.000016975332 -495.872015143420 -0.000000219247 -495.872015125870 0.000000017550 -495.872015232331 -0.000000106461 -495.872015238330 -0.000000005999 -495.872015238424 -0.000000000094 -495.872015238443 -0.000000000019 -495.872015238437 0.000000000006 -495.872015238 17 4.943371913981e+02 -2.446455056310e+03 8.094618737716e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.58096422e-01 -1.74021149e+00 4.35021100e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000342836 -0.019878613 0.000052142 0.003682610 0.034651628 -0.000101837 -0.015321288 -0.008361603 -0.000107066 -0.003467296 -0.002541536 0.000129870 0.023529500 -0.004950309 -0.000013323 -0.003199209 -0.001857596 -0.000031351 -0.002302971 -0.001362237 -0.012449456 -0.002432997 -0.001295020 0.012517108 0.029424253 0.021738247 -0.000053548 -0.005849594 -0.000547796 -0.009835060 -0.005841408 -0.000426487 0.009862263 -0.012979095 -0.001113419 0.000030986 0.002871210 -0.001619840 0.000013994 0.002844108 -0.004060888 0.000020415 -0.005556272 -0.007177373 0.003131789 -0.005508675 -0.007185667 -0.003059262 0.005026887 0.001289325 -0.003535247 0.005000766 0.001322707 0.003457050 0.003928304 0.003935845 -0.000003205 -0.003338570 -0.000070294 -0.005782749 -0.003346994 -0.000029634 0.005762941 -0.006820434 -0.000459441 -0.000006455 0.034651628 0.008778105 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -495.882944729885 -495.882964964739 -0.000020234854 -495.882960705175 0.000004259564 -495.882966413496 -0.000005708320 -495.882966584438 -0.000000170942 -495.882966594885 -0.000000010447 -495.882966595770 -0.000000000885 -495.882966596020 -0.000000000250 -495.882966596034 -0.000000000014 -495.882966596038 -0.000000000003 -495.882966596 10 4.934011678893e+02 -2.420096236017e+03 7.968848834462e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 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 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 -14.057328 -13.975938 -9.949937 -9.945802 -9.925930 -9.923505 -9.912800 -9.912014 -9.911953 -9.911682 -9.911665 -9.906595 -0.930722 -0.806225 -0.782321 -0.706833 -0.679359 -0.668506 -0.643142 -0.560127 -0.550261 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.15926 0.83104 0.83805 0.66870 0.98544 0.97383 1.11432 0.07676 0.07249 0.41592 1.15987 0.83026 0.89362 0.76476 0.92603 1.10266 0.86422 -0.01885 0.26311 0.29577 1.17432 0.81404 0.76480 0.36609 0.90220 0.80858 0.86385 -0.10240 0.10226 0.26586 1.17434 0.81395 0.75590 0.41662 0.89634 0.78853 0.92170 -0.12586 0.20605 -0.20525 1.17436 0.81428 0.75987 0.42346 0.82485 0.92225 0.85635 0.07762 0.09947 0.27259 1.17423 0.81444 0.73575 0.70272 0.95834 0.77223 0.96690 0.18992 0.08277 0.21535 1.17442 0.81401 0.75533 0.55424 0.92032 0.75149 0.93096 0.07005 0.24315 0.17175 1.17442 0.81401 0.75533 0.55428 0.92032 0.75146 0.93095 0.07001 0.24301 0.17192 1.17437 0.81426 0.76226 0.47716 0.86960 0.91040 0.82392 0.09925 0.14430 0.25486 1.17442 0.81416 0.75641 0.51438 0.91713 0.75365 0.93259 0.01683 0.24371 0.09266 1.17442 0.81416 0.75641 0.51439 0.91714 0.75363 0.93259 0.01684 0.24360 0.09271 1.17443 0.81417 0.75667 0.53156 0.93837 0.75054 0.91045 0.14499 0.24305 -0.03049 0.51193 0.23284 0.51117 0.25830 0.50987 0.23919 0.50989 0.23921 0.51477 0.23718 0.51476 0.23713 0.51428 0.23327 0.51578 0.25535 0.51578 0.25535 0.51568 0.25397 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 N N C C C C C C C C C C H H H H H H H H H H -0.135805 -0.081454 0.040414 0.357670 -0.225092 -0.612647 -0.385712 -0.385705 -0.330389 -0.215939 -0.215893 -0.233751 0.255222 0.230531 0.250945 0.250907 0.248051 0.248106 0.252449 0.228870 0.228876 0.230347 0.00000 -1.77616734e-01 -1.74181703e+00 4.68934607e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4515 -4.4273 0.0119 4.4502 -59.2788 -73.3554 -66.3798 -5.5273 0.0121 0.0377 7.0592 -7.0174 -0.0418 -5.5273 0.0121 0.0377 -4.7762 -14.1267 -0.0068 14.7930 -5.8953 0.0312 -18.2604 2.2802 0.0586 -0.1238 -1873.4720 -463.8035 -304.5607 6.5297 0.0607 -23.5777 -0.2122 0.0867 0.1687 -424.9988 -408.7901 -141.6304 0.0516 0.0995 -0.3464 0 -495.8829666 2.756E-9 1.733E-4 5.2483163,-5.2172693,-0.031047,-4.1094332,0.0090011,0.0280495 C01 [X(C10H10N2)] -0.1776167 -1.741817 0.0046893 @ -0.000013532 -0.000329623 -0.000017951 -0.000353926 -0.000053326 0.000026782 -0.000105731 0.000360350 -0.000006562 0.000221602 -0.000075169 0.000004592 -0.000148796 0.000688332 0.000012084 0.000061423 0.000145089 0.000001489 -0.000075584 -0.000016979 -0.000154681 -0.000071127 0.000001484 0.000151996 0.000707165 -0.000621802 -0.000011875 -0.000019511 -0.000019352 0.000042088 -0.000020923 -0.000020862 -0.000046047 0.000007023 0.000024260 0.000002344 -0.000051191 -0.000039810 -0.000001144 -0.000107763 -0.000001919 0.000001630 0.000001485 -0.000059543 -0.000055729 0.000004470 -0.000062533 0.000053599 0.000042464 0.000012781 0.000085118 0.000042374 0.000010865 -0.000085591 -0.000124632 0.000090784 -0.000003322 -0.000015570 -0.000004436 0.000029629 -0.000015966 -0.000005476 -0.000029110 0.000036248 -0.000023114 0.000000661 148.12040000000002 AuxInfo=1/0/N:6,12,10,11,7,8,9,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:22NN2C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;s3;s1;s1;s4;s4;s2s5;s7;s8;s10s11;s5;s6;s6;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000077025 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:6,12,10,11,7,8,9,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:22NN2C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;s3;s1;s1;s4;s4;s2s5;s7;s8;s10s11;s5;s6;s6;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19155.inp" -scrdir="/scratch/" chk=000077025-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 000077025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 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 (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| 0.000705 0.000172 0.013326 0.004260 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.318788e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 633.9272347582 140 328 140 42 42 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 22 22 22 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 0 148.12040000000002 AuxInfo=1/0/N:6,12,10,11,7,8,9,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:22NN2C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;s3;s1;s1;s4;s4;s2s5;s7;s8;s10s11;s5;s6;s6;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270506 0.000000 1.402960 1.354911 0.000000 2.536086 2.541146 1.488482 0.000000 1.400963 2.300299 2.257122 3.685104 0.000000 1.470364 3.688068 2.564415 3.076592 2.563346 0.000000 3.417288 3.432383 2.524686 1.418914 4.557770 3.734721 0.000000 3.418952 3.430765 2.524656 1.418920 4.558616 3.738238 2.444687 0.000000 2.231859 1.402243 2.196908 3.653174 1.397117 3.665350 4.533909 4.533171 0.000000 4.696335 4.723069 3.823173 2.459449 5.913477 4.778315 1.413198 2.824424 5.897741 0.000000 4.697541 4.721883 3.823144 2.459441 5.914125 4.781064 2.824407 1.413195 5.897166 2.446203 0.000000 5.222957 5.254273 4.332274 2.843793 6.489348 5.225440 2.449948 2.449960 6.476277 1.414262 1.414268 0.000000 2.182319 3.367963 3.292705 4.659488 1.086919 2.863622 5.482497 5.483830 2.273547 6.820357 6.821426 7.402449 0.000000 2.108976 4.363559 3.437581 4.147518 2.668475 1.101298 4.785205 4.787486 3.995143 5.844008 5.845876 6.309506 2.521500 0.000000 2.127955 4.104485 2.902927 3.076606 3.278646 1.103636 3.903600 3.300668 4.257661 4.729337 4.245025 4.875389 3.620956 1.792586 0.000000 2.128087 4.105241 2.904553 3.079993 3.277283 1.103648 3.299522 3.911335 4.257088 4.245419 4.736878 4.879784 3.618631 1.792603 1.790702 0.000000 3.460884 3.455081 2.731403 2.176686 4.424062 3.857574 1.095951 3.436649 4.392122 2.179932 3.920214 3.443356 5.291816 4.789517 4.307703 3.287419 0.000000 3.463739 3.452205 2.731310 2.176663 4.425556 3.863546 3.436627 1.095943 4.390736 3.920224 2.179954 3.443378 5.294210 4.793490 3.293165 4.317196 4.339772 0.000000 3.296033 2.173836 3.228873 4.636792 2.240618 4.696575 5.472475 5.471195 1.087508 6.826435 6.825399 7.414693 2.800903 4.909090 5.296856 5.295985 5.264322 5.261932 0.000000 5.510612 5.535375 4.699680 3.449446 6.689202 5.530750 2.176637 3.920120 6.674573 1.095734 3.440462 2.180350 7.561547 6.545065 5.581225 4.837936 2.507853 5.015862 7.569067 0.000000 5.512444 5.533587 4.699645 3.449440 6.690227 5.534973 3.920103 2.176633 6.673680 3.440457 1.095733 2.180348 7.563266 6.548031 4.839892 5.590354 5.015851 2.507893 7.567419 4.348015 0.000000 6.296117 6.329769 5.428181 3.939700 7.578352 6.206439 3.443397 3.443407 7.568009 2.181150 2.181157 1.095913 8.478048 7.271055 5.798537 5.802963 4.349412 4.349440 8.496210 2.513567 2.513566 0.000000 C10H10N2 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 0 148.12040000000002 AuxInfo=1/0/N:6,12,10,11,7,8,9,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:22NN2C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;s3;s1;s1;s4;s4;s2s5;s7;s8;s10s11;s5;s6;s6;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.1811167 0.5868829 0.5565589 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= 22018 LenC2= 4073 LenP2D= 14476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.14D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -495.721489449130 -495.746778820893 -0.025289371763 -495.838791097556 -0.092012276663 -495.847533317105 -0.008742219549 -495.882277048112 -0.034743731007 -495.882890046596 -0.000612998484 -495.882939332793 -0.000049286196 -495.882951654124 -0.000012321331 -495.882953075140 -0.000001421016 -495.882968311892 -0.000015236752 -495.882968539998 -0.000000228106 -495.882968495350 0.000000044648 -495.882968582023 -0.000000086673 -495.882968586260 -0.000000004237 -495.882968586388 -0.000000000128 -495.882968586417 -0.000000000028 -495.882968586408 0.000000000009 -495.882968586 17 4.934011611000e+02 -2.420096248949e+03 7.968848845047e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121525. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.97D-15 1.45D-09 XBig12= 2.54D+02 8.46D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.97D-15 1.45D-09 XBig12= 5.78D+01 1.69D+00. 66 vectors produced by pass 2 Test12= 5.97D-15 1.45D-09 XBig12= 3.04D-01 8.56D-02. 66 vectors produced by pass 3 Test12= 5.97D-15 1.45D-09 XBig12= 1.40D-04 1.52D-03. 45 vectors produced by pass 4 Test12= 5.97D-15 1.45D-09 XBig12= 2.32D-08 3.28D-05. 9 vectors produced by pass 5 Test12= 5.97D-15 1.45D-09 XBig12= 2.76D-12 1.61D-07. 2 vectors produced by pass 6 Test12= 5.97D-15 1.45D-09 XBig12= 5.94D-16 4.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 320 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.968 -5.784 84.937 0.033 0.133 94.541 268.510 -11.199 156.040 0.070 0.383 188.958 (Enter /mnt/data/applications/G09/g09/l716.exe) PT780.600S Fri Jun 9 23:39:02 2017 -14.05733 -13.97594 -9.94994 -9.94580 -9.92593 -9.92350 -9.91280 -9.91202 -9.91195 -9.91168 -9.91167 -9.90660 -0.93072 -0.80622 -0.78232 -0.70683 -0.67936 -0.66851 -0.64314 -0.56013 -0.55026 -0.53715 -0.50354 -0.48154 -0.45158 -0.42592 -0.41340 -0.40354 -0.39475 -0.38503 -0.37770 -0.36953 -0.35916 -0.34469 -0.32704 -0.31076 -0.30625 -0.23330 -0.23140 -0.23096 -0.20266 -0.19632 -0.04712 -0.04325 -0.01226 0.02511 0.07390 0.07752 0.08857 0.09795 0.11151 0.12472 0.12738 0.13834 0.14977 0.15139 0.15370 0.15473 0.17243 0.19525 0.19890 0.20821 0.21375 0.21402 0.23997 0.25988 0.26643 0.28096 0.29465 0.30468 0.30962 0.31131 0.33097 0.33103 0.33937 0.35599 0.35807 0.36684 0.37010 0.38633 0.39457 0.39936 0.40403 0.40551 0.40869 0.42781 0.43866 0.44979 0.45529 0.47286 0.50016 0.52387 0.52552 0.52708 0.60074 0.60849 0.61477 0.62067 0.62109 0.63601 0.65978 0.68516 0.71159 0.74803 0.76009 0.85149 0.86192 0.90114 0.91356 0.91702 0.92716 0.96331 0.97355 1.01162 1.03087 1.07038 1.07480 1.10730 1.13369 1.14050 1.16058 1.17954 1.24102 1.29076 1.31905 1.39060 1.47353 1.49518 22.29757 22.42395 22.50906 22.54101 22.54765 22.61693 22.63934 22.66533 22.67025 22.77201 31.45198 31.54256 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 N N C C C C C C C C C C H H H H H H H H H H -0.135807 -0.081453 0.040432 0.357644 -0.225089 -0.612644 -0.385703 -0.385695 -0.330388 -0.215941 -0.215896 -0.233749 0.255217 0.230530 0.250944 0.250905 0.248047 0.248104 0.252450 0.228870 0.228877 0.230346 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.135807 -0.081453 0.040432 0.357644 0.030128 0.119734 -0.137656 -0.137591 -0.077938 0.012930 0.012981 -0.003403 0.00000 -1.61051968e-01 1.74341451e+00 -8.30709128e-03 1.55968030e+02 -5.78409964e+00 8.49370917e+01 3.26709351e-02 1.32578010e-01 9.45413000e+01 -84.4594 -55.9254 -9.7996 -0.0007 -0.0006 -0.0006 10.7313 12.6691 87.2310 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 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 -84.4563 -55.8325 87.2186 95.1085 199.4170 242.2468 324.4798 378.7298 397.8526 400.6060 542.1099 610.9935 622.5008 657.9355 697.8589 705.6618 716.4570 735.8805 775.7058 839.2423 857.9515 892.2160 930.8861 980.9280 988.7809 998.8049 1005.9505 1026.3564 1050.0898 1071.8140 1075.9782 1116.9487 1118.9936 1172.7538 1186.9470 1224.0631 1268.2119 1310.7630 1313.4876 1369.4876 1383.6436 1428.3934 1435.7911 1446.9070 1467.0200 1479.8917 1488.5988 1522.1954 1584.6018 1618.8014 2998.9338 3085.2739 3115.2475 3124.0431 3130.7095 3141.7886 3151.6070 3165.5671 3221.0285 3249.3421 1.0423 3.9337 4.1361 4.3401 3.2506 3.5509 6.0280 5.3216 3.3456 2.8202 3.2987 6.0691 3.2582 5.4710 5.0925 1.7009 3.2911 1.6511 1.9762 1.3680 1.2429 6.2264 1.4273 1.3877 5.8731 1.3750 4.5326 2.0489 1.7484 1.3812 1.6038 2.3927 1.3192 1.0538 1.1143 3.9168 2.4572 1.3631 4.3445 7.1390 2.9525 2.1851 1.8309 1.9740 1.0407 2.7343 1.1337 4.5108 6.0121 6.4487 1.0340 1.1020 1.1010 1.0846 1.0879 1.0927 1.0970 1.1018 1.0908 1.1088 0.0044 0.0072 0.0185 0.0231 0.0762 0.1228 0.3739 0.4497 0.3120 0.2667 0.5712 1.3349 0.7439 1.3953 1.4612 0.4990 0.9954 0.5268 0.7006 0.5677 0.5390 2.9203 0.7287 0.7867 3.3831 0.8082 2.7024 1.2716 1.1359 0.9348 1.0940 1.7588 0.9733 0.8540 0.9249 3.4577 2.3285 1.3798 4.4161 7.8887 3.3303 2.6268 2.2239 2.4349 1.3196 3.5282 1.4801 6.1581 8.8945 9.9565 5.4792 6.1806 6.2956 6.2365 6.2825 6.3547 6.4198 6.5052 6.6678 6.8976 0.1362 1.3657 3.0555 1.2029 0.4894 1.4847 0.8270 6.3943 2.5715 0.0095 8.8242 0.0128 0.0046 3.4112 2.8255 53.8291 26.9000 47.8403 59.1177 8.5886 0.0207 2.8982 5.1731 0.0453 0.2468 1.3626 16.2176 4.8097 2.1662 10.8129 8.9433 15.6866 0.7916 0.0023 1.1204 0.0429 34.5487 0.1668 4.0124 0.1780 21.3361 7.3409 19.1605 24.3239 19.6146 15.2246 25.3752 4.9265 1.3552 0.4693 36.8780 16.3063 18.2674 0.8837 0.5020 18.5294 35.0474 19.6488 3.0832 6.4704 7 7 6 6 6 6 6 6 6 6 6 6 1 1 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