Gaussian 09 GINC-KIMIK2073 CBGUSER 000207821 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 176.13049999999993 0 1 AuxInfo=1/0/N:14,13,12,7,10,8,9,5,6,4,11,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:26O1NNC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s4;s6;s1s2s3;s9;s10s12;s3;s5;s5;s7;s8;s9;s10;s12;s13;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6386.inp" -scrdir="/scratch/" chk=000207821.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000207821 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 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 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R25 R26 R27 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 12 12 13 14 14 14 11 4 5 11 11 14 23 6 9 7 15 16 8 10 8 17 18 12 19 13 20 13 21 22 24 25 26 1.2192 1.4365 1.4995 1.4352 1.4189 1.4827 1.0178 1.4182 1.4101 1.5005 1.1187 1.1172 1.4616 1.4043 1.3384 1.0877 1.09 1.3922 1.0924 1.3931 1.0896 1.4012 1.0901 1.0872 1.1015 1.1092 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 A43 A44 A45 4 4 5 11 11 14 2 2 6 2 2 2 7 7 15 4 4 8 5 5 8 6 6 7 4 4 12 6 6 13 1 1 2 9 9 13 10 10 12 3 3 3 24 24 25 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 5 11 11 14 23 23 6 9 9 7 15 16 15 16 16 8 10 10 8 17 17 7 18 18 12 19 19 13 20 20 2 3 3 13 21 21 12 22 22 24 25 26 25 26 26 118.8842 119.7313 118.9616 116.4695 118.9832 114.0851 120.1452 120.1755 119.6141 114.3122 107.2594 109.7678 108.9432 108.515 107.8564 119.8002 119.3364 120.8607 122.3396 114.9392 122.7186 120.6459 117.1286 122.2218 119.8829 120.3934 119.7104 120.7094 119.4002 119.8901 122.7929 121.8328 115.3716 120.7331 119.4827 119.7842 119.7124 120.2501 120.0363 112.8973 110.3216 108.7485 107.4805 109.3784 107.8922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 5 5 11 11 4 4 4 11 11 11 4 4 5 5 14 14 23 23 11 11 11 23 23 23 2 2 9 9 2 2 6 6 2 2 15 15 16 16 4 4 10 10 4 4 8 8 5 5 17 17 4 4 19 19 6 6 20 20 9 9 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 4 4 4 4 5 5 5 5 5 5 11 11 11 11 11 11 11 11 14 14 14 14 14 14 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 6 9 6 9 7 15 16 7 15 16 1 3 1 3 1 2 1 2 24 25 26 24 25 26 8 10 8 10 12 19 12 19 8 17 8 17 8 17 7 18 7 18 13 20 13 20 6 18 6 18 13 21 13 21 12 22 12 22 10 22 10 22 -11.8841 165.169 150.2772 -32.6697 22.0731 -98.8161 144.2568 -140.2269 98.8839 -18.0432 -9.8326 170.7489 152.315 -27.1036 9.0982 -171.4771 151.9389 -28.6364 88.1602 -32.1137 -150.257 -56.4756 -176.7494 65.1072 -4.7257 175.8755 178.2047 -1.1941 -176.0377 5.2934 1.031 -177.6379 -17.2774 163.3065 102.6745 -76.7416 -140.143 40.4409 10.2711 -169.0441 -170.3394 10.3454 0.4711 -179.7126 -178.9212 0.8951 1.512 -179.2085 -179.1173 0.1622 -0.1364 179.9603 178.5416 -1.3616 0.422 -179.9756 -179.3934 0.209 -0.5952 179.8015 179.3077 -0.2955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5510 LenP2D= 19002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.29D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00146 0.00537 0.00936 0.01321 0.01399 0.01514 0.01622 0.01743 0.01839 0.01949 0.02050 0.02087 0.02105 0.02137 0.02152 0.02182 0.02246 0.04483 0.05200 0.06706 0.07141 0.07541 0.10199 0.11001 0.15076 0.15572 0.15861 0.15956 0.15999 0.16002 0.16003 0.16019 0.16082 0.16542 0.21600 0.21991 0.22194 0.22641 0.23089 0.24140 0.24827 0.25272 0.29142 0.31372 0.31616 0.32043 0.32118 0.32848 0.33473 0.33543 0.33944 0.34542 0.34808 0.34829 0.34963 0.35109 0.35253 0.35659 0.36996 0.39465 0.41194 0.41997 0.43607 0.44586 0.44926 0.45976 0.46721 0.49114 0.54794 0.61510 0.85292 RFO step: Lambda=-7.35761151D-08. 1 2 3 0.00168587 0.00000280 0.00000000 0.00000258 0.00000060 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A40 A41 A42 A43 A44 A45 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.39686 2.71735 2.82171 2.69163 2.64231 2.77270 1.92512 2.71019 2.68213 2.85673 2.11416 2.09250 2.76746 2.67879 2.56573 2.07048 2.07181 2.66787 2.05952 2.66108 2.07310 2.67123 2.07067 2.06884 2.09193 2.08063 2.08879 2.09705 2.12356 2.06201 2.10370 2.10528 2.05916 2.07274 2.13747 2.07296 1.98186 1.92918 1.88025 1.90767 1.89256 1.86838 2.09063 2.08908 2.10347 2.12258 2.03273 2.12770 2.11390 2.06351 2.10568 2.10126 2.09133 2.09004 2.11737 2.06654 2.09927 2.16184 2.11853 2.00278 2.11379 2.07338 2.09600 2.07188 2.10479 2.10651 1.94966 1.87795 1.93656 1.88910 1.90251 1.90700 -0.32291 2.81231 2.85538 -0.29259 0.46213 -1.68902 2.55831 -2.71488 1.41716 -0.61869 -0.31741 2.83396 2.86017 -0.27164 -0.03622 3.09586 2.91609 -0.23501 1.89700 -0.17406 -2.25935 -1.06020 -3.13126 1.06662 -0.00086 3.14103 -3.13632 0.00557 -3.13397 0.04352 0.00125 -3.10445 -0.30312 2.85840 1.85976 -1.26191 -2.39232 0.76920 0.16363 -2.99271 -2.97826 0.14858 -0.00755 3.13691 3.13434 -0.00438 0.00285 -3.12364 3.12343 -0.00306 -0.00637 3.14151 3.09935 -0.03596 0.00251 3.14113 3.14119 -0.00338 0.00448 -3.13413 3.13971 0.00109 0.00004 -0.00004 0.00003 0.00013 -0.00001 0.00003 0.00001 0.00001 0.00005 0.00006 -0.00002 -0.00002 0.00001 0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00007 0.00001 -0.00009 0.00014 -0.00005 0.00001 -0.00004 0.00001 0.00004 0.00022 -0.00007 -0.00005 0.00009 0.00006 0.00005 0.00002 0.00001 0.00004 0.00001 0.00005 0.00002 0.00007 0.00002 0.00002 -0.00003 -0.00001 0.00006 -0.00027 -0.00014 0.00040 0.00019 0.00028 0.00000 -0.00005 0.00000 0.00005 -0.00018 0.00001 0.00015 0.00021 -0.00034 0.00016 -0.00003 -0.00002 0.00005 -0.00022 0.00011 0.00011 -0.00008 -0.00007 0.00016 -0.00003 -0.00003 0.00006 -0.00001 0.00002 -0.00002 -0.00009 0.00010 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00030 -0.00011 0.00032 0.00026 -0.00002 -0.00015 -0.00090 -0.00087 -0.00042 -0.00039 0.00212 0.00196 0.00168 0.00164 0.00149 0.00120 -0.00048 -0.00081 0.00001 -0.00033 -0.00085 -0.00053 0.00202 0.00235 0.00495 0.00487 0.00494 0.00212 0.00204 0.00211 -0.00067 -0.00027 -0.00069 -0.00029 0.00024 0.00018 0.00026 0.00020 -0.00191 -0.00203 -0.00186 -0.00198 -0.00174 -0.00186 0.00092 0.00131 0.00051 0.00091 0.00009 0.00003 0.00050 0.00044 0.00045 0.00005 0.00058 0.00018 -0.00003 -0.00007 0.00003 -0.00001 0.00014 0.00012 0.00020 0.00018 -0.00017 -0.00015 -0.00013 -0.00011 0.00004 -0.00008 0.00004 0.00010 -0.00006 0.00004 0.00001 0.00000 0.00005 0.00006 -0.00002 -0.00005 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00001 -0.00004 0.00008 -0.00004 0.00003 -0.00022 0.00017 0.00000 0.00007 -0.00007 -0.00007 -0.00005 -0.00003 -0.00012 0.00021 0.00007 -0.00002 0.00004 -0.00002 -0.00007 0.00005 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00002 -0.00004 0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00005 -0.00003 0.00005 0.00011 -0.00001 -0.00006 -0.00017 0.00020 -0.00026 0.00012 0.00044 0.00069 0.00064 0.00053 0.00077 0.00073 -0.00078 -0.00086 -0.00087 -0.00095 -0.00025 -0.00017 -0.00041 -0.00033 0.00149 0.00141 0.00147 0.00169 0.00161 0.00167 -0.00012 0.00015 -0.00048 -0.00021 -0.00018 -0.00015 0.00020 0.00022 -0.00045 -0.00048 -0.00066 -0.00069 -0.00052 -0.00055 0.00011 0.00023 -0.00016 -0.00005 0.00000 0.00004 0.00028 0.00032 0.00020 0.00008 0.00023 0.00012 0.00003 0.00002 0.00000 0.00000 0.00022 0.00008 0.00018 0.00004 -0.00024 -0.00010 -0.00023 -0.00009 -0.00003 -0.00006 -0.00005 0.00024 -0.00010 0.00005 -0.00002 0.00001 0.00008 0.00028 -0.00010 -0.00010 0.00007 0.00006 0.00006 0.00001 0.00002 0.00002 0.00001 0.00003 0.00003 0.00008 0.00002 0.00002 -0.00007 -0.00001 0.00007 -0.00031 -0.00006 0.00036 0.00022 0.00005 0.00016 -0.00005 0.00007 -0.00001 -0.00025 -0.00004 0.00012 0.00010 -0.00013 0.00023 -0.00005 0.00002 0.00003 -0.00028 0.00016 0.00012 -0.00006 -0.00008 0.00015 0.00000 -0.00004 0.00005 0.00000 -0.00002 0.00002 -0.00007 0.00007 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00035 -0.00015 0.00037 0.00037 -0.00004 -0.00021 -0.00107 -0.00067 -0.00067 -0.00028 0.00256 0.00265 0.00232 0.00217 0.00226 0.00193 -0.00126 -0.00167 -0.00086 -0.00128 -0.00110 -0.00070 0.00161 0.00201 0.00644 0.00628 0.00641 0.00381 0.00365 0.00378 -0.00080 -0.00012 -0.00118 -0.00050 0.00006 0.00003 0.00046 0.00042 -0.00236 -0.00251 -0.00252 -0.00267 -0.00226 -0.00241 0.00103 0.00154 0.00035 0.00086 0.00010 0.00007 0.00078 0.00075 0.00065 0.00013 0.00081 0.00029 0.00000 -0.00004 0.00003 -0.00001 0.00036 0.00020 0.00038 0.00022 -0.00041 -0.00025 -0.00037 -0.00020 2.39684 2.71728 2.82166 2.69187 2.64220 2.77275 1.92510 2.71020 2.68222 2.85701 2.11406 2.09240 2.76753 2.67885 2.56579 2.07050 2.07183 2.66789 2.05953 2.66111 2.07313 2.67131 2.07069 2.06886 2.09187 2.08063 2.08886 2.09674 2.12350 2.06237 2.10392 2.10533 2.05932 2.07269 2.13754 2.07295 1.98161 1.92915 1.88037 1.90777 1.89243 1.86861 2.09058 2.08911 2.10350 2.12230 2.03290 2.12782 2.11384 2.06343 2.10583 2.10125 2.09129 2.09009 2.11737 2.06653 2.09929 2.16176 2.11859 2.00279 2.11381 2.07337 2.09599 2.07186 2.10481 2.10651 1.94931 1.87781 1.93693 1.88947 1.90248 1.90679 -0.32397 2.81164 2.85470 -0.29286 0.46469 -1.68637 2.56063 -2.71271 1.41942 -0.61676 -0.31867 2.83229 2.85931 -0.27292 -0.03732 3.09516 2.91770 -0.23300 1.90344 -0.16777 -2.25295 -1.05639 -3.12761 1.07041 -0.00165 3.14091 -3.13750 0.00507 -3.13391 0.04354 0.00171 -3.10402 -0.30548 2.85589 1.85724 -1.26458 -2.39458 0.76679 0.16466 -2.99118 -2.97791 0.14944 -0.00745 3.13698 3.13512 -0.00363 0.00350 -3.12351 3.12424 -0.00277 -0.00637 3.14146 3.09938 -0.03597 0.00287 3.14133 3.14157 -0.00316 0.00407 -3.13438 3.13934 0.00089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000018 0.007814 0.001686 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.143287e-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 R22 R23 R24 R25 R26 R27 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 12 12 13 14 14 14 11 4 5 11 11 14 23 6 9 7 15 16 8 10 8 17 18 12 19 13 20 13 21 22 24 25 26 1.2684 1.438 1.4932 1.4243 1.3982 1.4673 1.0187 1.4342 1.4193 1.5117 1.1188 1.1073 1.4645 1.4176 1.3577 1.0957 1.0964 1.4118 1.0899 1.4082 1.097 1.4136 1.0957 1.0948 1.107 1.101 1.1053 -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 = 0.0001|-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 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 A40 A41 A42 A43 A44 A45 4 4 5 11 11 14 2 2 6 2 2 2 7 7 15 4 4 8 5 5 8 6 6 7 4 4 12 6 6 13 1 1 2 9 9 13 10 10 12 3 3 3 24 24 25 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 5 11 11 14 23 23 6 9 9 7 15 16 15 16 16 8 10 10 8 17 17 7 18 18 12 19 19 13 20 20 2 3 3 13 21 21 12 22 22 24 25 26 25 26 26 120.1521 121.6711 118.1446 120.533 120.6236 117.981 118.7593 122.4678 118.7718 113.5521 110.5342 107.7306 109.3017 108.4357 107.0502 119.7843 119.6957 120.52 121.6149 116.4669 121.908 121.1176 118.2303 120.6466 120.3931 119.8246 119.7505 121.3162 118.4043 120.2793 123.864 121.3826 114.7509 121.1113 118.796 120.0917 118.7099 120.5954 120.6944 111.7072 107.5988 110.9566 108.2374 109.006 109.2629 -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 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 5 5 11 11 4 4 4 11 11 11 4 4 5 5 14 14 23 23 11 11 11 23 23 23 2 2 9 9 2 2 6 6 2 2 15 15 16 16 4 4 10 10 4 4 8 8 5 5 17 17 4 4 19 19 6 6 20 20 9 9 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 4 4 4 4 5 5 5 5 5 5 11 11 11 11 11 11 11 11 14 14 14 14 14 14 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 6 9 6 9 7 15 16 7 15 16 1 3 1 3 1 2 1 2 24 25 26 24 25 26 8 10 8 10 12 19 12 19 8 17 8 17 8 17 7 18 7 18 13 20 13 20 6 18 6 18 13 21 13 21 12 22 12 22 10 22 10 -18.5013 161.1337 163.6012 -16.7639 26.478 -96.7735 146.5806 -155.5513 81.1973 -35.4486 -18.1862 162.3742 163.8755 -15.5641 -2.0752 177.3797 167.0798 -13.4653 108.6901 -9.9727 -129.4515 -60.7453 -179.4081 61.1131 -0.0492 179.9677 -179.6978 0.3191 -179.5633 2.4934 0.0716 -177.8717 -17.3675 163.7741 106.5564 -72.302 -137.0698 44.0718 9.3755 -171.4699 -170.6415 8.5131 -0.4323 179.7318 179.5846 -0.2512 0.1631 -178.9712 178.9592 -0.1751 -0.3651 179.995 177.5797 -2.0601 0.1441 179.9736 179.9768 -0.1936 0.2567 -179.5727 179.8919 -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|-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 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:14,13,12,7,10,8,9,5,6,4,11,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:26O1NNC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s4;s6;s1s2s3;s9;s10s12;s3;s5;s5;s7;s8;s9;s10;s12;s13;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332737 0.000000 2.307488 2.412078 0.000000 2.823418 1.436537 3.734948 0.000000 3.621378 1.499454 2.835312 2.528431 0.000000 4.121984 2.474132 4.869221 1.418240 2.886348 0.000000 4.642241 2.520424 4.251235 2.857730 1.500510 2.433519 0.000000 4.843262 2.868023 5.042735 2.491590 2.488298 1.461595 1.338441 0.000000 2.773902 2.467485 4.282999 1.410115 3.812991 2.444654 4.266247 3.780666 0.000000 5.055202 3.751211 6.132539 2.436220 4.279093 1.404338 3.704021 2.492824 2.803210 0.000000 1.219204 1.435201 1.418873 2.483625 2.528296 3.727561 3.740937 4.191277 2.940144 4.889717 0.000000 4.035795 3.738425 5.673469 2.425488 4.936492 2.804803 5.078965 4.266200 1.392233 2.416412 4.316735 0.000000 5.028192 4.245805 6.472916 2.810909 5.131006 2.431283 4.861253 3.771595 2.428051 1.393114 5.131660 1.401174 0.000000 2.744687 3.756236 1.482736 4.933658 4.314838 6.172472 5.707070 6.457915 5.185821 7.354153 2.467213 6.547405 7.519796 0.000000 4.245817 2.120169 3.133508 3.084190 1.118660 3.450851 2.143072 3.094822 4.234193 4.748604 3.084588 5.331415 5.549367 4.573383 0.000000 3.710169 2.151671 2.472805 3.383107 1.117219 3.820056 2.136445 3.294207 4.593565 5.223873 2.605408 5.797982 6.066387 3.857607 1.807216 0.000000 5.512500 3.472801 4.826349 3.941007 2.193426 3.443301 1.087736 2.132704 5.350687 4.617292 4.556571 6.150124 5.853102 6.251682 2.647033 2.420524 0.000000 5.833107 3.949971 6.093173 3.448779 3.493786 2.185717 2.129643 1.090026 4.621517 2.696376 5.244597 4.862297 4.082260 7.501124 4.044398 4.201645 2.507586 0.000000 2.228930 2.703377 3.897385 2.177244 4.177852 3.438686 4.930792 4.665089 1.092383 3.895248 2.645008 2.153864 3.414126 4.541634 4.536743 4.802821 5.989098 5.581756 0.000000 6.060764 4.628864 7.024921 3.422811 4.902705 2.159143 4.029211 2.706316 3.892847 1.089647 5.838565 3.404815 2.154311 8.300719 5.349496 5.826775 4.768388 2.458175 4.984820 0.000000 4.500848 4.613834 6.304711 3.411656 5.904780 3.894872 6.146009 5.356208 2.149530 3.403213 4.973055 1.090092 2.160792 6.999054 6.255043 6.728256 7.222857 5.933900 2.470239 4.303695 0.000000 6.016971 5.332785 7.545545 3.898132 6.187706 3.416567 5.820782 4.647053 3.410244 2.156142 6.193794 2.161127 1.087242 8.556856 6.577823 7.131905 6.766231 4.774130 4.306141 2.483862 2.486887 0.000000 3.165737 2.614092 1.017807 4.001364 2.650112 5.029630 4.135976 5.064140 4.668797 6.330823 2.109184 6.041740 6.761432 2.113333 2.595776 2.333888 4.616600 6.111807 4.369282 7.172854 6.718477 7.837745 0.000000 3.194168 4.228864 2.163949 5.310793 4.897301 6.630391 6.352737 7.049369 5.363289 7.737621 3.005099 6.687077 7.767746 1.101484 4.960864 4.604593 6.959069 8.124059 4.583096 8.730240 7.020598 8.773001 2.502980 0.000000 2.381574 4.009577 2.138062 4.992288 4.780894 6.247301 6.048766 6.649226 5.087036 7.335218 2.590193 6.377472 7.397531 1.109243 5.233447 4.351730 6.653937 7.657615 4.387911 8.300504 6.749798 8.394561 3.014796 1.782612 0.000000 3.715579 4.505057 2.113057 5.786576 4.765769 6.928016 6.121819 7.022429 6.183480 8.180735 3.332361 7.557172 8.459012 1.102548 4.996908 4.086968 6.497932 8.029278 5.603897 9.073417 8.057167 9.513194 2.492063 1.798553 1.788157 0.000000 1.2486187 0.5216046 0.3802747 -9.94340 -9.92500 -9.90854 -9.90785 -9.90585 -9.89623 -9.89395 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1.04496 1.04893 1.06422 1.07767 1.10203 1.12193 1.13297 1.16215 1.17572 1.19231 1.23879 1.25671 1.31696 1.40121 1.42334 1.46929 1.51385 1.68569 22.29980 22.41935 22.48299 22.54463 22.56872 22.58050 22.59702 22.69592 22.70058 22.74944 22.80656 31.48386 31.54040 41.56264 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.73135 -14.03549 -14.02399 -10.02192 -9.94923 -9.94340 -9.92500 -9.90854 -9.90785 -9.90585 -9.89623 -9.89395 -9.89068 -9.88989 -0.98157 -0.86966 -0.83740 -0.77360 -0.73791 -0.68610 -0.67138 -0.63856 -0.61154 -0.56559 -0.55861 -0.53048 -0.49808 -0.47371 -0.45931 -0.44101 -0.42795 -0.41484 -0.39525 -0.39250 -0.38601 -0.37809 -0.36456 -0.35929 -0.35097 -0.33895 -0.33667 -0.32784 -0.30492 -0.29813 -0.26558 -0.25492 -0.22624 -0.21364 -0.20172 -0.17264 -0.05810 -0.03037 0.00965 0.02155 0.05148 0.08148 0.09318 0.09969 0.11382 0.11843 0.12642 0.13911 0.14188 0.14536 0.15071 0.15496 0.17160 0.17661 0.17934 0.18571 0.20045 0.21194 0.22844 0.22942 0.23710 0.24927 0.25480 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6.176950 5.392525 7.582136 3.955065 6.252240 3.455284 5.880481 4.680787 3.452975 2.179647 6.281772 2.185543 1.094785 8.710474 6.692180 7.166597 6.816795 4.818578 4.345632 2.518551 2.521799 0.000000 3.230469 2.560062 1.018732 3.944377 2.377441 4.903619 3.862408 4.848129 4.729028 6.245170 2.108109 6.105705 6.768761 2.143183 2.229758 2.076629 4.329658 5.880496 4.515325 7.042655 6.823808 7.856946 0.000000 3.445715 4.362004 2.140043 5.514665 4.783328 6.789814 6.288815 7.093450 5.719086 7.969708 3.161489 7.085748 8.113935 1.107004 4.649707 4.479119 6.847713 8.172892 5.023631 8.924213 7.476030 9.149615 2.550926 0.000000 2.318355 3.928455 2.083737 4.958202 4.676613 6.269319 6.060733 6.693652 5.062006 7.383881 2.522859 6.400430 7.457130 1.101024 4.953739 4.309608 6.716631 7.749423 4.329836 8.362159 6.761490 8.472965 2.998139 1.789020 0.000000 3.671465 4.405149 2.129486 5.722454 4.575899 6.848879 5.961310 6.901243 6.200899 8.136761 3.273516 7.602271 8.480180 1.105338 4.721682 3.893463 6.349372 7.912879 5.664896 9.005421 8.130495 9.550911 2.540831 1.801170 1.799170 0.000000 1.2467880 0.5121143 0.3716507 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5500 LenP2D= 18958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.56D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -610.008014590030 -609.910901591475 0.097112998555 -610.195518584054 -0.284616992579 -610.227551979315 -0.032033395261 -610.283723668165 -0.056171688850 -610.289060770346 -0.005337102181 -610.289702576744 -0.000641806398 -610.289754490447 -0.000051913703 -610.289757788184 -0.000003297737 -610.289904630265 -0.000146842081 -610.289904708050 -0.000000077785 -610.289904883722 -0.000000175672 -610.289904976071 -0.000000092350 -610.289904987919 -0.000000011848 -610.289904988678 -0.000000000759 -610.289904988713 -0.000000000035 -610.289904988742 -0.000000000029 -610.289904989 17 6.076646613645e+02 -3.133690915742e+03 1.059676867195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.18469585e-01 1.10151790e+00 -8.57944935e-01 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000740542 -0.055286259 0.031998557 0.004366852 0.008684851 0.014127908 -0.002691444 -0.013724544 0.000080632 0.011939702 -0.001882737 -0.006182018 0.010696502 -0.004621641 -0.010813305 0.002111293 0.006948718 0.000023774 0.013520622 0.009216160 -0.000677998 -0.014625671 -0.009245390 0.003176136 0.010313406 -0.003216882 -0.002194404 -0.004425134 0.002856684 0.001732052 0.002191313 0.053103233 -0.030202271 -0.004641112 -0.009527602 -0.000364075 -0.010394798 -0.005538484 0.000443837 0.001846188 0.004961929 0.009869646 0.002376349 0.004166582 0.002244758 -0.003948553 -0.005861520 -0.004221064 -0.001006217 0.006029507 0.000983538 -0.002221002 0.003983887 0.000929246 -0.001596516 0.001520544 -0.000625467 -0.003036043 0.003755865 0.000927575 -0.000157966 -0.003725531 -0.000585894 -0.005135142 -0.002056115 0.000198553 -0.003287214 0.006411373 -0.001372440 -0.000258697 -0.001858502 -0.003827221 -0.003052672 0.004849412 -0.004688341 0.001856496 0.000056463 -0.000981716 0.055286259 0.011472108 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -610.299547527102 -610.299605477285 -0.000057950183 -610.299718288590 -0.000112811305 -610.299716337607 0.000001950983 -610.299718903168 -0.000002565561 -610.299718885491 0.000000017677 -610.299718939269 -0.000000053778 -610.299718943168 -0.000000003899 -610.299718943367 -0.000000000198 -610.299718943415 -0.000000000048 -610.299718943410 0.000000000005 -610.299718943 11 6.072551021302e+02 -3.122467730712e+03 1.054247167541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.725355 -14.042703 -14.027568 -10.023482 -9.956648 -9.949611 -9.926294 -9.914735 -9.912630 -9.911505 -9.901367 -9.898938 -9.895957 -9.892113 -0.957093 -0.870750 -0.839280 -0.770308 -0.736256 -0.688287 -0.670814 -0.642576 -0.615278 -0.567540 -0.558546 -0.536403 -0.498645 -0.477395 -0.462083 -0.439455 -0.432686 -0.419140 -0.397631 -0.395962 -0.387467 -0.378735 -0.365303 -0.358731 -0.347605 -0.337584 -0.332552 -0.328842 -0.307202 -0.297921 -0.264989 -0.257088 -0.215408 -0.211794 -0.201080 -0.174624 -0.062953 -0.033065 0.011768 0.016387 0.046203 0.074916 0.091790 0.098145 0.111770 0.118331 0.121600 0.131989 0.140915 0.144208 0.147797 0.152870 0.169662 0.171725 0.177034 0.181757 0.198591 0.206024 0.223815 0.231357 0.233763 0.244189 0.252765 0.263483 0.264286 0.279230 0.286971 0.295761 0.303550 0.315206 0.324557 0.335165 0.344651 0.350641 0.357598 0.364355 0.373926 0.378761 0.379667 0.389728 0.397299 0.400435 0.411570 0.418107 0.438002 0.439948 0.455436 0.465679 0.481784 0.491038 0.507733 0.521855 0.534222 0.542624 0.569145 0.586769 0.595683 0.619646 0.629609 0.639362 0.671813 0.695815 0.724779 0.741525 0.751484 0.774392 0.801778 0.826744 0.835620 0.874121 0.896392 0.917364 0.930769 0.937562 0.960610 0.976598 0.997171 1.005041 1.033836 1.062058 1.068191 1.077703 1.104693 1.117957 1.126123 1.164780 1.182241 1.202291 1.238985 1.256636 1.317082 1.362186 1.420926 1.458279 1.499122 1.694304 22.296485 22.412509 22.483894 22.545490 22.564696 22.574478 22.593352 22.685774 22.692306 22.735622 22.787704 31.473061 31.530639 41.566457 29.117565 22.046542 22.046660 15.959754 15.958174 15.955955 15.958190 15.955186 15.953817 15.954665 15.954692 15.955763 15.955701 15.954072 2.301260 2.089123 1.991922 1.563157 1.582277 1.595400 1.621622 1.633549 1.619465 1.589853 1.497695 1.505750 1.428008 1.493399 1.369511 1.189139 1.115711 1.405466 1.229153 1.298605 1.419648 1.345458 1.397298 1.467063 1.273737 1.793173 1.287642 1.223074 1.511074 1.425127 1.162633 1.353138 2.060488 1.808410 1.716113 1.536678 1.436910 1.565725 2.046213 1.575404 1.351209 1.841119 1.208976 1.466066 1.327535 1.557081 1.401864 1.180237 1.257188 1.261011 1.157252 1.336406 1.508161 1.404084 1.091646 1.350080 1.714460 1.673931 1.267016 1.161844 1.241160 1.344533 1.221789 1.534590 1.732821 1.698229 1.623715 1.494150 1.431268 1.480013 1.581379 1.708858 2.010521 1.680535 2.127974 1.818570 1.726766 1.787614 1.531697 2.265962 1.610650 1.913263 1.622869 2.194074 2.266914 1.833721 1.862454 1.874612 1.848033 1.856764 2.369039 1.891632 2.357227 2.518872 2.299760 2.222932 2.415432 2.080677 2.648817 2.978500 2.612560 2.352929 2.425746 2.515266 2.138635 2.150081 2.768165 2.653363 2.717452 3.009391 2.909473 2.809118 2.898174 2.920897 2.986827 3.005053 2.817272 2.953664 2.935237 2.763864 2.707731 2.627275 2.636323 2.642450 2.700270 2.607600 2.774032 2.771994 2.913294 2.675962 2.868106 3.564817 2.963340 3.244025 3.835284 5.139010 57.407500 57.396576 57.402930 57.391866 57.404993 57.397408 57.404802 57.399109 57.402948 57.393005 57.381448 80.073732 80.071042 105.845557 6.072551021302D+02 PT2045.300S 2017-11-13T04:54:56.000+01:00 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 24 25 26 O N N C C C C C C C C C C C H H H H H H H H H H H H -0.247487 -0.284287 -0.406785 0.278088 -0.449469 0.328606 -0.215732 -0.310934 -0.319837 -0.403555 0.248059 -0.252679 -0.266271 -0.617783 0.220735 0.238893 0.224175 0.240058 0.273988 0.232067 0.229340 0.229531 0.304839 0.224807 0.275564 0.226069 0.00000 -9.94961 -9.92629 -9.91474 -9.91263 -9.91151 -9.90137 -9.89894 -9.89596 -9.89211 -0.95709 -0.87075 -0.83928 -0.77031 -0.73626 -0.68829 -0.67081 -0.64258 -0.61528 -0.56754 -0.55855 -0.53640 -0.49864 -0.47740 -0.46208 -0.43945 -0.43269 -0.41914 -0.39763 -0.39596 -0.38747 -0.37874 -0.36530 -0.35873 -0.34760 -0.33758 -0.33255 -0.32884 -0.30720 -0.29792 -0.26499 -0.25709 -0.21541 -0.21179 -0.20108 -0.17462 -0.06295 -0.03306 0.01177 0.01639 0.04620 0.07492 0.09179 0.09814 0.11177 0.11833 0.12160 0.13199 0.14092 0.14421 0.14780 0.15287 0.16966 0.17172 0.17703 0.18176 0.19859 0.20602 0.22381 0.23136 0.23376 0.24419 0.25276 0.26348 0.26429 0.27923 0.28697 0.29576 0.30355 0.31521 0.32456 0.33516 0.34465 0.35064 0.35760 0.36435 0.37393 0.37876 0.37967 0.38973 0.39730 0.40043 0.41157 0.41811 0.43800 0.43995 0.45544 0.46568 0.48178 0.49104 0.50773 0.52186 0.53422 0.54262 0.56915 0.58677 0.59568 0.61965 0.62961 0.63936 0.67181 0.69581 0.72478 0.74152 0.75148 0.77439 0.80178 0.82674 0.83562 0.87412 0.89639 0.91736 0.93077 0.93756 0.96061 0.97660 0.99717 1.00504 1.03384 1.06206 1.06819 1.07770 1.10469 1.11796 1.12612 1.16478 1.18224 1.20229 1.23898 1.25664 1.31708 1.36219 1.42093 1.45828 1.49912 1.69430 22.29649 22.41251 22.48389 22.54549 22.56470 22.57448 22.59335 22.68577 22.69231 22.73562 22.78770 31.47306 31.53064 41.56646 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 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42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 O 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13250 0.85922 0.96923 0.86265 1.28982 1.02967 1.06824 0.45012 0.25598 0.38182 1.15914 0.83112 0.81184 0.73473 0.94833 0.94257 1.19557 0.12298 0.09375 0.42457 1.15912 0.83127 0.81817 0.71107 0.94703 1.04192 1.12886 0.10783 0.26592 0.40659 1.17438 0.81390 0.76004 0.36019 0.81829 0.93931 0.80886 -0.05457 -0.08163 0.19569 1.17429 0.81423 0.73075 0.67311 0.93902 0.76710 0.94070 0.16733 0.06375 0.18186 1.17430 0.81394 0.75165 0.43177 0.91748 0.90280 0.80358 -0.19640 -0.13056 0.21001 1.17438 0.81414 0.74849 0.52139 0.89314 0.91953 0.78732 0.00278 0.14016 0.23526 1.17439 0.81404 0.75574 0.50421 0.93433 0.90990 0.77035 0.13796 0.05689 0.24249 1.17434 0.81405 0.75243 0.53693 0.95028 0.91085 0.76617 0.08271 0.09159 0.23881 1.17438 0.81404 0.75228 0.55074 0.91829 0.93018 0.76492 0.10921 0.12479 0.25561 1.17447 0.81440 0.78850 0.14574 0.84162 0.85178 0.80115 0.09424 0.06641 0.14747 1.17442 0.81412 0.75519 0.54142 0.91215 0.93699 0.75252 -0.02496 0.13322 0.24702 1.17438 0.81416 0.75099 0.53373 0.93260 0.91125 0.77157 0.12793 0.00314 0.24775 1.17424 0.81444 0.73184 0.69472 0.80641 0.92730 0.95631 0.09839 0.18777 0.21381 0.51053 0.26793 0.51224 0.25018 0.51378 0.26581 0.51502 0.24783 0.50878 0.20086 0.51634 0.25676 0.51600 0.25835 0.51626 0.25645 0.49877 0.17873 0.51136 0.26422 0.50257 0.21634 0.51203 0.26595 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 24 25 26 O N N C C C C C C C C C C C H H H H H H H H H H H H -0.299250 -0.264592 -0.417786 0.265554 -0.452137 0.321424 -0.236580 -0.300313 -0.318168 -0.394446 0.274205 -0.242091 -0.267508 -0.605238 0.221541 0.237585 0.220416 0.237145 0.290360 0.226899 0.225654 0.227298 0.322501 0.224418 0.281090 0.222020 0.00000 5.94290661e-01 1.45156214e+00 -7.86046513e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5105 3.6895 -1.9979 4.4594 -66.0169 -77.0223 -86.8646 6.3965 -5.7308 1.9813 10.6177 -0.3877 -10.2300 6.3965 -5.7308 1.9813 13.7853 12.8800 6.2136 -17.4025 9.4511 -4.0261 5.9768 2.7465 -2.4363 -2.6348 -2322.5144 -1043.9300 -139.0648 -7.1493 -12.5628 26.1825 24.0820 23.1129 -1.2419 -600.8303 -491.6033 -231.1380 9.9708 -4.3234 -5.2526 0 -610.2997189 5.23E-9 2.897E-5 7.8939992,-0.2882393,-7.60576,4.755636,-4.2607358,1.4730394 C01 [X(C11H12N2O1)] 0.5942907 1.4515621 -0.7860465 @ 0.000010997 -0.000031126 0.000021863 -0.000131595 0.000038259 -0.000008088 0.000002214 -0.000045025 -0.000031880 0.000083409 0.000055928 -0.000030212 0.000073814 0.000016497 -0.000010490 0.000009040 -0.000014914 -0.000024534 -0.000028133 0.000050092 -0.000004673 -0.000017770 -0.000002331 0.000001455 -0.000015023 -0.000057609 0.000011209 -0.000006389 -0.000009735 0.000010558 0.000087087 0.000002926 0.000001616 0.000015780 0.000001839 0.000006079 -0.000037225 -0.000005352 0.000001969 0.000032712 -0.000025076 0.000013130 -0.000028308 -0.000016434 0.000015945 -0.000022146 -0.000004363 -0.000014104 0.000006066 0.000004812 0.000020615 -0.000018882 -0.000007737 -0.000001536 0.000010079 0.000005556 0.000006448 -0.000006265 0.000010222 -0.000002015 0.000009661 -0.000015764 0.000006926 -0.000005454 -0.000008172 -0.000010737 -0.000019847 0.000015203 0.000005521 -0.000004669 0.000021587 -0.000003032 -0.000000626 0.000018166 0.000009751 0.000001471 0.000002550 0.000008213 176.13049999999993 AuxInfo=1/0/N:14,13,12,7,10,8,9,5,6,4,11,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:26O1NNC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s4;s6;s1s2s3;s9;s10s12;s3;s5;s5;s7;s8;s9;s10;s12;s13;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000207821 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:14,13,12,7,10,8,9,5,6,4,11,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:26O1NNC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s4;s6;s1s2s3;s9;s10s12;s3;s5;s5;s7;s8;s9;s10;s12;s13;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7112.inp" -scrdir="/scratch/" chk=000207821-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000207821 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 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 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000134 0.000029 0.023850 0.006731 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.331418e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 850.6657657894 164 384 164 50 50 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 26 26 26 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 0 0 0 176.13049999999993 AuxInfo=1/0/N:14,13,12,7,10,8,9,5,6,4,11,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:26O1NNC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s4;s6;s1s2s3;s9;s10s12;s3;s5;s5;s7;s8;s9;s10;s12;s13;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.377157 0.000000 2.326144 2.377293 0.000000 2.913326 1.437960 3.703517 0.000000 3.680594 1.493186 2.736989 2.540538 0.000000 4.278644 2.471644 4.847805 1.434169 2.907209 0.000000 4.809335 2.513726 4.211925 2.886428 1.511714 2.458303 0.000000 5.030315 2.853495 5.019525 2.507614 2.506104 1.464476 1.357725 0.000000 2.822010 2.504688 4.285838 1.419325 3.837852 2.455777 4.302136 3.797178 0.000000 5.221652 3.769484 6.129015 2.465886 4.315166 1.417556 3.737987 2.502534 2.819608 0.000000 1.268366 1.424348 1.398249 2.499447 2.502960 3.774225 3.786091 4.247344 2.968626 4.951671 0.000000 4.127188 3.788340 5.696097 2.456651 4.979043 2.824159 5.125683 4.288615 1.411777 2.427661 4.373333 0.000000 5.179277 4.297771 6.499570 2.860287 5.188254 2.463233 4.916520 3.800625 2.460392 1.408184 5.209777 1.413554 0.000000 2.810319 3.747528 1.467251 4.969895 4.185811 6.206009 5.643400 6.449748 5.298771 7.428608 2.488468 6.694469 7.654131 0.000000 4.197098 2.157118 2.890224 3.122828 1.118762 3.512557 2.157537 3.142040 4.279332 4.834266 2.968661 5.405529 5.651833 4.290698 0.000000 3.780581 2.112533 2.452813 3.371030 1.107305 3.813296 2.137786 3.292792 4.600577 5.229428 2.606325 5.818879 6.095366 3.749415 1.790031 0.000000 5.717048 3.486616 4.823255 3.980352 2.227580 3.467664 1.095654 2.148588 5.397172 4.643388 4.633850 6.200073 5.903013 6.196069 2.657685 2.471525 0.000000 6.063551 3.942822 6.085454 3.482242 3.509129 2.205814 2.136109 1.096354 4.656425 2.719763 5.324252 4.901663 4.123669 7.510374 4.083027 4.199928 2.495733 0.000000 2.178537 2.746764 3.915990 2.177360 4.199082 3.446904 4.964694 4.680340 1.089851 3.908908 2.657002 2.169768 3.441878 4.687276 4.566596 4.813001 6.039203 5.614736 0.000000 6.244926 4.636065 7.012757 3.451005 4.927871 2.166208 4.044650 2.699472 3.916516 1.097038 5.900910 3.428581 2.178149 8.358462 5.429693 5.819424 4.767631 2.457208 5.005806 0.000000 4.551549 4.665691 6.329495 3.440254 5.945563 3.919831 6.195244 5.384293 2.164276 3.425277 5.020028 1.095748 2.179907 7.167006 6.323086 6.749053 7.276629 5.981967 2.480677 4.342359 0.000000 6.176950 5.392525 7.582136 3.955065 6.252239 3.455284 5.880480 4.680788 3.452974 2.179647 6.281772 2.185543 1.094785 8.710473 6.692179 7.166597 6.816795 4.818579 4.345632 2.518551 2.521799 0.000000 3.230469 2.560062 1.018733 3.944377 2.377441 4.903619 3.862408 4.848128 4.729029 6.245171 2.108110 6.105706 6.768760 2.143183 2.229757 2.076629 4.329657 5.880497 4.515325 7.042655 6.823808 7.856946 0.000000 3.445715 4.362004 2.140043 5.514665 4.783329 6.789814 6.288815 7.093450 5.719087 7.969708 3.161488 7.085748 8.113934 1.107004 4.649707 4.479120 6.847713 8.172893 5.023631 8.924213 7.476030 9.149614 2.550927 0.000000 2.318355 3.928455 2.083737 4.958202 4.676613 6.269319 6.060732 6.693651 5.062006 7.383881 2.522858 6.400430 7.457130 1.101024 4.953739 4.309608 6.716631 7.749423 4.329835 8.362159 6.761490 8.472965 2.998139 1.789019 0.000000 3.671465 4.405149 2.129487 5.722454 4.575899 6.848879 5.961310 6.901242 6.200900 8.136761 3.273516 7.602271 8.480180 1.105338 4.721682 3.893463 6.349372 7.912880 5.664896 9.005421 8.130495 9.550911 2.540832 1.801169 1.799170 0.000000 C11H12N2O 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 0 0 0 176.13049999999993 AuxInfo=1/0/N:14,13,12,7,10,8,9,5,6,4,11,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:26O1NNC3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s4;s6;s1s2s3;s9;s10s12;s3;s5;s5;s7;s8;s9;s10;s12;s13;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2467880 0.5121143 0.3716507 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= 5886 NPrTT= 30220 LenC2= 5500 LenP2D= 18958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.56D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -610.020578057142 -609.849084986518 0.171493070624 -610.198830061358 -0.349745074840 -610.249169702664 -0.050339641306 -610.288408946649 -0.039239243985 -610.298791102445 -0.010382155796 -610.299563999700 -0.000772897255 -610.299612059256 -0.000048059556 -610.299618277266 -0.000006218010 -610.299710893523 -0.000092616257 -610.299710478407 0.000000415116 -610.299711245671 -0.000000767264 -610.299711279864 -0.000000034193 -610.299711311999 -0.000000032135 -610.299711314993 -0.000000002995 -610.299711315039 -0.000000000045 -610.299711315071 -0.000000000032 -610.299711315068 0.000000000003 -610.299711315 18 6.072551487876e+02 -3.122467860658e+03 1.054247234766e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790937. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.04D-15 1.23D-09 XBig12= 4.13D+02 1.16D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.04D-15 1.23D-09 XBig12= 9.46D+01 2.15D+00. 78 vectors produced by pass 2 Test12= 7.04D-15 1.23D-09 XBig12= 4.29D-01 8.93D-02. 78 vectors produced by pass 3 Test12= 7.04D-15 1.23D-09 XBig12= 1.39D-04 9.08D-04. 51 vectors produced by pass 4 Test12= 7.04D-15 1.23D-09 XBig12= 1.98D-08 1.36D-05. 7 vectors produced by pass 5 Test12= 7.04D-15 1.23D-09 XBig12= 2.38D-12 2.10D-07. 2 vectors produced by pass 6 Test12= 7.04D-15 1.23D-09 XBig12= 8.55D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 8.42D-15 Solved reduced A of dimension 372 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.960 -16.636 155.201 -4.807 -1.331 66.977 353.536 -53.137 330.905 -12.494 4.483 109.034 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1117.300S 2017-11-13T04:59:42.000+01:00 -18.72535 -14.04270 -14.02757 -10.02348 -9.95665 -9.94961 -9.92629 -9.91473 -9.91263 -9.91150 -9.90137 -9.89894 -9.89596 -9.89212 -0.95709 -0.87075 -0.83928 -0.77031 -0.73625 -0.68829 -0.67081 -0.64258 -0.61528 -0.56754 -0.55855 -0.53640 -0.49864 -0.47740 -0.46208 -0.43945 -0.43268 -0.41914 -0.39763 -0.39596 -0.38747 -0.37874 -0.36530 -0.35873 -0.34761 -0.33758 -0.33255 -0.32884 -0.30720 -0.29792 -0.26499 -0.25709 -0.21541 -0.21179 -0.20108 -0.17462 -0.06295 -0.03307 0.01177 0.01639 0.04620 0.07492 0.09180 0.09814 0.11177 0.11833 0.12160 0.13199 0.14091 0.14421 0.14780 0.15287 0.16967 0.17173 0.17704 0.18176 0.19859 0.20603 0.22383 0.23134 0.23377 0.24419 0.25277 0.26348 0.26429 0.27923 0.28697 0.29576 0.30355 0.31522 0.32457 0.33517 0.34465 0.35064 0.35760 0.36436 0.37392 0.37877 0.37965 0.38972 0.39729 0.40043 0.41157 0.41811 0.43801 0.43995 0.45543 0.46567 0.48178 0.49104 0.50774 0.52185 0.53421 0.54262 0.56914 0.58679 0.59569 0.61964 0.62961 0.63936 0.67182 0.69581 0.72479 0.74152 0.75149 0.77440 0.80178 0.82675 0.83563 0.87412 0.89639 0.91737 0.93077 0.93756 0.96061 0.97660 0.99717 1.00504 1.03384 1.06206 1.06819 1.07770 1.10469 1.11796 1.12612 1.16478 1.18224 1.20229 1.23899 1.25663 1.31708 1.36219 1.42093 1.45828 1.49912 1.69431 22.29649 22.41251 22.48390 22.54549 22.56470 22.57448 22.59335 22.68577 22.69231 22.73563 22.78770 31.47306 31.53064 41.56646 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 24 25 26 O N N C C C C C C C C C C C H H H H H H H H H H H H -0.299268 -0.264562 -0.417795 0.265524 -0.452099 0.321357 -0.236580 -0.300307 -0.318159 -0.394416 0.274240 -0.242078 -0.267508 -0.605249 0.221527 0.237579 0.220409 0.237137 0.290356 0.226902 0.225654 0.227304 0.322498 0.224419 0.281088 0.222026 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C C C C C C C C C -0.299268 -0.264562 -0.095297 0.265524 0.007008 0.321357 -0.016171 -0.063170 -0.027803 -0.167514 0.274240 -0.016424 -0.040204 0.122284 0.00000 -6.25051346e-01 1.45647437e+00 7.52384347e-01 1.93959878e+02 -1.66358314e+01 1.55201276e+02 -4.80677678e+00 -1.33078333e+00 6.69766120e+01 -7.7238 0.0007 0.0008 0.0009 6.0138 9.5220 44.1563 60.5547 85.2175 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 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|A|A|A|A|A|A|A|A|A 44.0676 60.5451 85.2102 122.9677 145.5516 167.3635 209.7694 271.1058 304.8821 351.4137 384.3710 388.6213 439.8469 475.3337 497.5699 514.3987 552.1739 559.2078 635.1207 697.7087 707.2924 740.1350 756.5773 764.3838 785.0262 834.4011 868.7716 934.1947 941.3846 967.4568 975.3350 980.3782 1018.0181 1043.3988 1078.7212 1117.4958 1125.9697 1135.0167 1144.0482 1177.2942 1180.4035 1223.4232 1233.4055 1246.6672 1280.8335 1298.1556 1372.2819 1386.8304 1390.0484 1421.3380 1448.0187 1453.8619 1482.7925 1488.1300 1493.0809 1516.4066 1578.4295 1604.0436 1620.9118 1678.5424 2853.3503 2974.8501 2995.7902 3052.6875 3115.5246 3120.1507 3124.3119 3136.3697 3154.7874 3161.9730 3203.2003 3576.1789 3.7492 3.7435 1.1135 3.0620 2.8789 3.8138 4.4079 4.0858 5.1635 3.9758 3.4968 5.0461 5.4838 2.5569 1.2958 6.3469 5.4040 2.9733 5.9899 1.5422 9.7999 4.5871 1.6314 3.3576 2.1561 4.1679 1.4828 4.0699 1.3888 1.5425 1.9438 1.4065 1.7847 2.4949 3.2573 2.2913 1.2867 1.6480 2.0766 1.1698 1.2217 2.2208 1.8495 1.1662 3.4911 1.6285 1.6228 4.0896 2.0702 1.1764 2.2462 1.3433 1.5062 1.1353 1.4561 1.3420 6.8138 6.0978 7.3557 6.7370 1.0718 1.0366 1.0863 1.1016 1.0971 1.0877 1.0856 1.0897 1.1001 1.0987 1.0940 1.0771 0.0043 0.0081 0.0048 0.0273 0.0359 0.0629 0.1143 0.1769 0.2828 0.2893 0.3044 0.4490 0.6251 0.3404 0.1890 0.9895 0.9708 0.5478 1.4236 0.4423 2.8885 1.4805 0.5502 1.1559 0.7829 1.7097 0.6594 2.0927 0.7251 0.8506 1.0895 0.7965 1.0897 1.6003 2.2332 1.6859 0.9611 1.2508 1.6013 0.9553 1.0030 1.9585 1.6577 1.0679 3.3744 1.6170 1.8005 4.6342 2.3568 1.4002 2.7749 1.6729 1.9512 1.4813 1.9125 1.8182 10.0020 9.2440 11.3865 11.1836 5.1414 5.4050 5.7443 6.0482 6.2743 6.2387 6.2438 6.3157 6.4507 6.4720 6.6134 8.1163 5.8787 3.7719 0.5937 0.4374 1.8468 5.6085 1.6848 0.6879 1.3992 22.9397 2.6138 1.4694 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