Gaussian 09 GINC-KIMIK2104 CBGUSER 000146732 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 230.1579999999999 0 1 AuxInfo=1/0/N:17,18,14,15,16,12,11,13,7,6,10,9,8,4,3,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s2;;;s4s6s7;s3s6;s3s7;s6;s9;s5s11;s7;s10;s12s13;s14;s15s17;s11;s12;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27315.inp" -scrdir="/scratch/" chk=000146732.chk nprocshared=8 mem=21GB #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 000146732 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R28 R29 1 2 3 3 4 4 4 5 6 6 6 7 7 7 9 10 11 11 12 12 13 14 14 15 15 16 17 17 18 5 5 9 10 8 26 27 13 8 9 11 8 10 14 12 15 13 19 16 20 16 17 21 18 22 23 18 24 25 1.255 1.255 1.347 1.347 1.4212 1.0079 1.0083 1.4196 1.3985 1.4052 1.4058 1.3985 1.4051 1.4058 1.3923 1.3924 1.3917 1.0844 1.3971 1.0886 1.389 1.3917 1.0847 1.397 1.0886 1.087 1.389 1.0857 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|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 A46 9 8 8 26 1 1 2 8 8 9 8 8 10 4 4 6 3 3 6 3 3 7 6 6 13 9 9 16 5 5 11 7 7 17 10 10 18 12 12 13 14 14 18 15 15 17 3 4 4 4 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 15 15 15 16 16 16 17 17 17 18 18 18 10 26 27 27 2 13 13 9 11 11 10 14 14 6 7 7 6 12 12 7 15 15 13 19 19 16 20 20 11 16 16 17 21 21 18 22 22 13 23 23 18 24 24 17 25 25 120.0973 122.0274 121.6223 116.35 122.0037 118.9906 119.0057 117.7731 121.7843 120.4426 117.7741 121.7742 120.4517 119.7509 119.673 120.5762 121.8889 120.0605 118.0506 121.8904 120.0642 118.0454 120.3846 121.231 118.3844 121.6534 119.7451 118.6015 120.2936 120.2037 119.5027 120.3756 123.3415 116.2829 121.6577 119.7711 118.5712 119.9662 117.9161 122.1177 119.5053 120.2761 120.2186 119.9643 119.938 120.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 D66 D67 D68 10 10 9 9 26 26 27 27 1 1 2 2 9 9 11 11 8 8 11 11 8 8 9 9 10 10 14 14 8 8 14 14 8 8 10 10 3 3 6 6 3 3 7 7 6 6 19 19 9 9 20 20 5 5 11 11 7 7 21 21 10 10 22 22 14 14 24 24 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 9 9 10 10 8 8 8 8 13 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 12 7 15 6 7 6 7 11 16 11 16 4 7 4 7 3 12 3 12 13 19 13 19 4 6 4 6 3 15 3 15 17 21 17 21 16 20 16 20 18 22 18 22 5 16 5 16 13 23 13 23 12 23 12 23 18 24 18 24 17 25 17 25 15 25 15 25 -0.0094 -179.9954 0.0146 179.9998 0.1632 -179.8643 179.9473 -0.0802 179.9578 0.0051 -0.0683 179.979 179.9585 -0.0138 -0.0372 179.9905 0.009 179.9953 -179.9953 -0.009 -179.9998 0.0114 0.0047 -179.9842 -179.9537 0.0186 0.0325 -179.9952 -0.0191 179.9954 179.9946 0.009 180.0 0.0126 -0.0142 179.9985 -179.9996 -0.0106 0.0139 -179.9971 -179.9853 0.0062 0.0005 179.992 -179.9578 -0.0048 0.0313 179.9844 -0.0143 179.9847 179.9966 -0.0044 179.9625 -0.0364 0.0094 -179.9896 0.0095 -179.9939 179.9977 -0.0057 -0.0051 179.9948 -179.9967 0.0032 0.0 -179.9999 -179.9966 0.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 162 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 27 27 27 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= 8001 NPrTT= 42021 LenC2= 7120 LenP2D= 24182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.17D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01411 0.01411 0.01433 0.01892 0.01976 0.02060 0.02063 0.02071 0.02071 0.02100 0.02103 0.02128 0.02136 0.02154 0.02155 0.02158 0.02166 0.02181 0.02183 0.02199 0.02208 0.02217 0.02298 0.09675 0.11322 0.15800 0.16000 0.16000 0.16000 0.16000 0.16002 0.16023 0.16150 0.21963 0.22169 0.22474 0.22882 0.24174 0.24523 0.24727 0.24901 0.25000 0.25000 0.25035 0.25207 0.27707 0.32456 0.34961 0.34985 0.35173 0.35286 0.35339 0.35453 0.35858 0.38128 0.40552 0.41833 0.42029 0.43104 0.43314 0.44804 0.45331 0.45521 0.45785 0.46132 0.46276 0.46769 0.46962 0.47053 0.47289 0.49359 0.53431 0.54794 0.77396 0.81439 RFO step: Lambda=-5.23942492D-07. 1 2 0.00032244 0.00000008 0.00000027 0.00000026 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 R28 R29 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 A46 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 D63 D64 D65 D66 D67 D68 2.44536 2.45183 2.57683 2.60252 2.60172 1.91999 1.91914 2.78446 2.72716 2.76291 2.69260 2.72335 2.75014 2.71295 2.72699 2.71526 2.63674 2.06923 2.61953 2.06674 2.70866 2.63542 2.07332 2.63229 2.06743 2.06445 2.70861 2.06914 2.06980 2.04740 2.12028 2.11543 2.04748 2.15799 2.05738 2.06782 2.06335 2.14370 2.07613 2.06053 2.15075 2.07190 2.10680 2.11055 2.06584 2.16283 2.05351 2.06685 2.16642 2.04552 2.07124 2.09549 2.15099 2.03670 2.12673 2.03332 2.12313 2.06917 2.08157 2.13244 2.11434 2.10959 2.05925 2.11405 2.03856 2.13058 2.06872 2.13664 2.07783 2.09654 2.09579 2.09086 2.09830 2.09761 2.08728 0.00002 -3.14159 0.00002 -3.14158 0.00003 -3.14156 -3.14151 0.00008 -3.14148 0.00012 -0.00028 3.14132 -3.14158 0.00000 0.00001 -3.14159 -0.00003 3.14158 3.14156 -0.00001 -3.14158 0.00002 0.00001 -3.14157 -3.14157 0.00003 0.00002 -3.14157 -0.00004 3.14156 3.14155 -0.00003 -3.14157 0.00004 0.00002 -3.14156 -3.14157 0.00003 0.00001 -3.14158 -3.14157 0.00002 0.00002 -3.14158 -3.14158 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 -0.00001 3.14157 -0.00001 -0.00001 3.14159 0.00000 -3.14158 3.14158 -0.00001 0.00001 -3.14159 -3.14158 0.00001 -0.00001 3.14158 3.14157 -0.00002 -0.00016 -0.00014 0.00008 0.00008 -0.00015 0.00001 0.00003 -0.00007 0.00001 -0.00011 0.00012 -0.00009 -0.00012 0.00011 0.00007 0.00004 -0.00009 0.00003 -0.00006 -0.00001 0.00009 -0.00003 0.00002 0.00001 -0.00001 0.00002 0.00012 0.00003 0.00002 -0.00006 -0.00001 -0.00001 0.00002 0.00015 0.00001 -0.00016 -0.00001 0.00003 -0.00003 0.00003 -0.00006 0.00003 0.00008 -0.00010 0.00002 0.00002 -0.00008 0.00006 0.00000 -0.00005 0.00005 -0.00002 -0.00001 0.00002 -0.00004 0.00001 0.00003 -0.00007 0.00004 0.00003 -0.00006 0.00002 0.00004 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 0.00001 0.00008 0.00010 -0.00001 -0.00001 0.00004 0.00002 -0.00009 0.00001 0.00000 -0.00017 0.00002 0.00008 0.00004 -0.00006 -0.00001 -0.00007 0.00001 0.00003 -0.00006 -0.00001 -0.00007 0.00000 -0.00001 0.00003 -0.00002 -0.00002 -0.00006 0.00001 0.00007 -0.00008 0.00004 0.00002 -0.00005 0.00004 0.00000 -0.00004 0.00006 -0.00003 -0.00003 0.00004 0.00004 -0.00007 0.00002 -0.00007 0.00005 0.00002 -0.00005 0.00003 -0.00003 0.00009 -0.00006 0.00002 -0.00023 0.00020 -0.00004 -0.00007 0.00011 0.00004 -0.00011 0.00007 0.00001 -0.00017 0.00016 -0.00011 0.00026 -0.00015 -0.00001 0.00007 -0.00006 -0.00003 0.00010 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00023 -0.00023 0.00024 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00021 0.00016 0.00014 -0.00046 0.00003 0.00006 -0.00017 -0.00008 -0.00030 0.00028 -0.00025 -0.00029 0.00025 0.00012 0.00005 -0.00016 0.00008 -0.00010 -0.00004 0.00019 -0.00004 0.00004 0.00005 -0.00003 0.00007 0.00027 0.00009 0.00006 -0.00017 -0.00010 -0.00009 0.00020 0.00051 0.00004 -0.00056 -0.00006 0.00013 -0.00007 0.00005 -0.00022 0.00016 0.00029 -0.00036 0.00007 0.00010 -0.00034 0.00024 0.00002 -0.00020 0.00019 -0.00009 -0.00012 0.00020 -0.00019 0.00006 0.00014 -0.00025 0.00017 0.00007 -0.00031 0.00014 0.00017 -0.00022 0.00021 0.00001 0.00004 -0.00013 0.00010 0.00015 0.00000 -0.00015 0.00003 0.00007 -0.00010 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00003 0.00002 0.00005 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00022 -0.00017 0.00017 0.00022 -0.00036 0.00001 0.00005 -0.00013 -0.00005 -0.00039 0.00029 -0.00025 -0.00046 0.00028 0.00020 0.00010 -0.00022 0.00007 -0.00017 -0.00002 0.00022 -0.00011 0.00003 -0.00002 -0.00002 0.00006 0.00029 0.00007 0.00004 -0.00024 -0.00009 -0.00002 0.00012 0.00055 0.00006 -0.00061 -0.00003 0.00013 -0.00011 0.00011 -0.00024 0.00013 0.00032 -0.00032 0.00000 0.00012 -0.00040 0.00028 0.00004 -0.00025 0.00021 -0.00012 -0.00003 0.00014 -0.00017 -0.00017 0.00034 -0.00029 0.00010 0.00019 -0.00027 0.00003 0.00024 -0.00021 0.00003 0.00018 -0.00008 0.00013 -0.00005 0.00014 0.00007 -0.00020 0.00000 0.00017 -0.00017 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 -0.00020 -0.00021 0.00029 0.00028 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 2.44513 2.45166 2.57700 2.60274 2.60136 1.92000 1.91919 2.78433 2.72710 2.76252 2.69289 2.72310 2.74968 2.71322 2.72719 2.71536 2.63652 2.06930 2.61936 2.06671 2.70888 2.63532 2.07335 2.63227 2.06740 2.06451 2.70890 2.06921 2.06985 2.04716 2.12018 2.11541 2.04759 2.15854 2.05744 2.06721 2.06333 2.14384 2.07602 2.06064 2.15051 2.07203 2.10712 2.11023 2.06584 2.16295 2.05311 2.06713 2.16646 2.04527 2.07145 2.09538 2.15096 2.03684 2.12657 2.03315 2.12347 2.06889 2.08167 2.13263 2.11407 2.10962 2.05949 2.11384 2.03859 2.13075 2.06864 2.13676 2.07778 2.09668 2.09585 2.09066 2.09830 2.09778 2.08711 0.00001 -3.14158 0.00001 -3.14159 0.00001 -3.14158 -3.14154 0.00005 3.14150 -0.00009 0.00001 -3.14158 -3.14159 0.00000 0.00000 -3.14159 -0.00002 3.14158 3.14158 -0.00001 -3.14158 0.00001 0.00001 -3.14158 -3.14158 0.00002 0.00001 -3.14158 -0.00002 3.14157 3.14157 -0.00002 -3.14158 0.00003 0.00001 -3.14157 -3.14158 0.00001 0.00001 -3.14158 -3.14158 0.00001 0.00001 -3.14159 -3.14159 0.00000 0.00001 3.14159 0.00000 3.14159 -3.14159 0.00000 3.14158 -0.00001 0.00000 3.14159 0.00000 -3.14159 3.14158 -0.00001 0.00001 -3.14159 -3.14158 0.00000 -0.00001 3.14159 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000046 0.001937 0.000322 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.728427e-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 R28 R29 1 2 3 3 4 4 4 5 6 6 6 7 7 7 9 10 11 11 12 12 13 14 14 15 15 16 17 17 18 5 5 9 10 8 26 27 13 8 9 11 8 10 14 12 15 13 19 16 20 16 17 21 18 22 23 18 24 25 1.294 1.2975 1.3636 1.3772 1.3768 1.016 1.0156 1.4735 1.4431 1.4621 1.4249 1.4411 1.4553 1.4356 1.4431 1.4369 1.3953 1.095 1.3862 1.0937 1.4334 1.3946 1.0972 1.393 1.094 1.0925 1.4333 1.0949 1.0953 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0001|-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 A46 9 8 8 26 1 1 2 8 8 9 8 8 10 4 4 6 3 3 6 3 3 7 6 6 13 9 9 16 5 5 11 7 7 17 10 10 18 12 12 13 14 14 18 15 15 17 3 4 4 4 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 15 15 15 16 16 16 17 17 17 18 18 18 10 26 27 27 2 13 13 9 11 11 10 14 14 6 7 7 6 12 12 7 15 15 13 19 19 16 20 20 11 16 16 17 21 21 18 22 22 13 23 23 18 24 24 17 25 25 117.3073 121.4828 121.2055 117.3117 123.6436 117.8793 118.4771 118.2215 122.8251 118.9534 118.0597 123.2291 118.7113 120.7109 120.9253 118.3638 123.9209 117.6574 118.4216 124.1269 117.1999 118.6732 120.063 123.2428 116.6943 121.8529 116.5006 121.6465 118.555 119.265 122.18 121.143 120.8705 117.9865 121.126 116.8008 122.0731 118.529 122.4202 119.0508 120.1229 120.0797 119.7974 120.2236 120.184 119.5925 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 D63 D64 D65 D66 D67 10 10 9 9 26 26 27 27 1 1 2 2 9 9 11 11 8 8 11 11 8 8 9 9 10 10 14 14 8 8 14 14 8 8 10 10 3 3 6 6 3 3 7 7 6 6 19 19 9 9 20 20 5 5 11 11 7 7 21 21 10 10 22 22 14 14 24 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 9 9 10 10 8 8 8 8 13 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 12 7 15 6 7 6 7 11 16 11 16 4 7 4 7 3 12 3 12 13 19 13 19 4 6 4 6 3 15 3 15 17 21 17 21 16 20 16 20 18 22 18 22 5 16 5 16 13 23 13 23 12 23 12 23 18 24 18 24 17 25 17 25 15 25 15 0.0012 -179.9998 0.001 -179.9996 0.0016 -179.9981 -179.9955 0.0048 180.0064 0.0069 -0.0159 -180.0154 -179.9995 0.0002 0.0005 -179.9998 -0.0018 179.9992 179.9982 -0.0008 -179.9995 0.0011 0.0005 -179.9989 -179.9986 0.0017 0.0011 -179.9985 -0.0024 179.9981 179.9978 -0.0017 -179.9986 0.0023 0.0012 -179.9979 -179.9986 0.0015 0.0005 -179.9994 -179.9986 0.0011 0.0009 -179.9993 -179.9993 0.0002 0.0001 179.9996 0.0002 179.9998 -179.9999 -0.0003 179.9989 -0.0007 -0.0006 179.9999 0.0 -179.9996 179.9991 -0.0005 0.0003 -179.9999 -179.9994 0.0004 -0.0008 179.9994 179.9988 -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|-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 0 230.1579999999999 AuxInfo=1/0/N:17,18,14,15,16,12,11,13,7,6,10,9,8,4,3,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s2;;;s4s6s7;s3s6;s3s7;s6;s9;s5s11;s7;s10;s12s13;s14;s15s17;s11;s12;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195312 0.000000 6.286015 6.299598 0.000000 6.326984 4.903185 4.191199 0.000000 1.255015 1.254959 5.587958 5.108899 0.000000 4.732929 4.137211 2.405975 2.438878 3.727106 0.000000 7.162162 6.395994 2.405947 2.437953 6.135125 2.429295 0.000000 5.992585 5.040119 2.770001 1.421198 4.888296 1.398491 1.398534 0.000000 4.970750 4.973803 1.346995 3.707523 4.241214 1.405177 2.764952 2.400351 0.000000 7.243863 6.899241 1.347037 3.706868 6.388025 2.764951 1.405084 2.400321 2.334243 0.000000 3.569211 2.732074 3.681366 2.844442 2.438239 1.405756 3.725554 2.450088 2.439749 4.170127 0.000000 4.124861 4.718210 2.373160 4.837268 3.712908 2.398580 4.157246 3.665329 1.392334 3.607940 2.772235 0.000000 2.305888 2.306019 4.168449 4.236075 1.419554 2.427348 4.856403 3.716203 2.821663 4.996200 1.391687 2.412477 0.000000 8.427470 7.446613 3.681427 2.842611 7.337924 3.725476 1.405763 2.450012 4.170141 2.439786 4.899899 5.562472 6.133731 0.000000 8.571427 8.291212 2.373269 4.836242 7.757796 4.157277 2.398463 3.665298 3.607993 1.392368 5.562492 4.746199 6.355048 2.772244 0.000000 2.728535 3.566038 3.658955 5.059153 2.434842 2.786770 5.026845 4.185012 2.435622 4.769761 2.402112 1.397133 1.389027 6.408928 6.012392 0.000000 9.588856 8.754707 4.168480 4.234297 8.556384 4.856346 2.427288 3.716145 4.996194 2.821651 6.133740 6.354995 7.282977 1.391737 2.412392 7.375880 0.000000 9.651288 9.125840 3.659003 5.057700 8.738624 5.026832 2.786694 4.184982 4.769767 2.435629 6.408941 6.012338 7.375898 2.402198 1.397048 7.205066 1.389039 0.000000 3.885577 2.398956 4.575356 2.528355 2.637303 2.175532 4.109414 2.717249 3.428775 4.840952 1.084425 3.856507 2.132523 5.068551 6.214344 3.375355 6.401936 6.887710 0.000000 4.766046 5.670053 2.616501 5.808498 4.576166 3.391237 4.796604 4.547508 2.151228 3.960418 3.860656 1.088637 3.388928 6.173770 4.864965 2.143206 6.781119 6.222788 4.944786 0.000000 8.675966 7.439312 4.595310 2.565958 7.513159 4.144318 2.197477 2.752932 4.869643 3.442323 5.106915 6.244120 6.439427 1.084695 3.855692 6.921869 2.109601 3.360453 5.042783 6.965329 0.000000 8.892077 8.862793 2.617048 5.807798 8.200990 4.797005 3.391233 4.547699 3.960911 2.151477 6.174155 4.865463 6.781618 3.860587 1.088567 6.223344 3.388579 2.142744 6.939365 4.737529 4.943584 0.000000 2.463885 3.945707 4.506717 6.130113 2.698506 3.872894 6.074104 5.270709 3.399452 5.709223 3.402864 2.134370 2.171726 7.466149 6.879984 1.086987 8.388033 8.131551 4.291450 2.427188 8.003186 6.970946 0.000000 10.554496 9.596301 5.254191 4.878449 9.483864 5.828388 3.412745 4.599946 6.059520 3.907395 7.047418 7.427271 8.252530 2.153936 3.398562 8.416393 1.085745 2.150900 7.211105 7.866716 2.419693 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8.915973 4.232411 4.329182 8.706992 4.940418 2.465131 3.799762 5.051372 2.857212 6.261896 6.452286 7.377950 1.394606 2.450471 7.483516 0.000000 9.778590 9.273357 3.688833 5.167951 8.865633 5.112977 2.856429 4.296785 4.803992 2.464563 6.525321 6.073938 7.445212 2.450661 1.392950 7.273377 1.433336 0.000000 3.897082 2.351100 4.700038 2.674372 2.610716 2.222569 4.248209 2.823079 3.505336 4.961606 1.094988 3.931050 2.125694 5.289498 6.386744 3.439191 6.610339 7.082334 0.000000 4.857750 5.793939 2.574236 5.887443 4.673162 3.468325 4.852162 4.655237 2.164945 3.947366 3.931760 1.093671 3.433886 6.240177 4.842192 2.169914 6.804568 6.201055 5.024576 0.000000 8.879243 7.618621 4.697683 2.654480 7.693670 4.228613 2.209332 2.800749 4.953648 3.492505 5.252965 6.383047 6.570351 1.097153 3.930981 7.079385 2.141192 3.433440 5.269950 7.045179 0.000000 8.917232 8.927872 2.571679 5.880282 8.237277 4.837790 3.462115 4.644237 3.931270 2.163108 6.217000 4.839070 6.763807 3.928005 1.094034 6.192563 3.457564 2.180744 7.046242 4.628992 5.024798 0.000000 2.436766 3.993726 4.577221 6.244590 2.704405 3.964106 6.199193 5.406837 3.476407 5.792164 3.448186 2.176877 2.183743 7.628669 6.979343 1.092462 8.522085 8.234600 4.306137 2.545733 8.170783 6.988656 0.000000 10.739570 9.782167 5.326912 4.993028 9.657713 5.925715 3.456843 4.689477 6.127510 3.952109 7.195782 7.537535 8.368847 2.162060 3.437122 8.541868 1.094939 2.193887 7.445756 7.899434 2.458340 4.361283 9.590334 0.000000 10.786589 10.351221 4.563239 6.240151 9.909828 6.179034 3.951654 5.392078 5.768932 3.457606 7.597489 6.964969 8.474589 3.436688 2.161977 8.218513 2.191954 1.095293 8.174316 6.973734 4.324550 2.524651 9.140216 2.518337 0.000000 5.900403 4.201554 4.891083 1.016013 4.614454 2.670759 3.381318 2.094951 4.116838 4.576350 2.599972 5.087895 3.954749 3.951367 5.843337 5.047487 5.345193 6.158811 2.003870 6.114867 3.612389 6.733192 6.046853 5.993806 7.237959 0.000000 7.469711 5.914074 4.891979 1.015564 6.210088 3.379189 2.669010 2.091818 4.582684 4.107660 3.934189 5.850568 5.328234 2.612588 5.081163 6.172700 3.964648 5.031527 3.632029 6.740366 1.984410 6.108472 7.242673 4.437255 6.046640 1.735085 0.000000 1.1822524 0.2281811 0.1912658 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= 191 191 191 191 191 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 42021 LenC2= 7088 LenP2D= 23954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.62D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -814.004432455760 -814.020945220599 -0.016512764839 -811.927918813211 2.093026407388 -814.148720194227 -2.220801381017 -814.144552153152 0.004168041075 -814.290637259594 -0.146085106442 -814.358650236627 -0.068012977032 -814.360461629339 -0.001811392713 -814.368115125923 -0.007653496584 -814.370027326509 -0.001912200586 -814.370048115256 -0.000020788747 -814.370067703768 -0.000019588512 -814.370108461538 -0.000040757769 -814.370150956543 -0.000042495005 -814.370163353909 -0.000012397366 -814.370320298428 -0.000156944519 -814.370320173898 0.000000124531 -814.370320342071 -0.000000168173 -814.370320376466 -0.000000034395 -814.370320656635 -0.000000280169 -814.370320674855 -0.000000018221 -814.370320675317 -0.000000000462 -814.370320675407 -0.000000000090 -814.370320675429 -0.000000000021 -814.370320675 24 8.119757322408e+02 -4.309210151192e+03 1.477803452819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153739. IVT= 138988 IEndB= 138988 NGot= 2818572288 MDV= 2624358750 LenX= 2624358750 LenY= 2624319105 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.51832215e+00 -1.16773751e+00 2.05459589e-03 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.035004180 0.039097022 -0.000051071 0.001532350 -0.055856450 0.000003697 0.001815726 0.038645679 -0.000031505 -0.004650800 0.030564846 0.000062772 -0.002890940 0.000574536 0.000079132 0.019412368 -0.020895367 0.000007897 -0.004205927 -0.024986960 -0.000030945 0.008417538 -0.069995979 -0.000041589 -0.024703495 0.009524997 0.000041490 0.011542227 0.007045883 0.000029079 0.009976268 -0.006765013 0.000005384 0.036802415 0.020935320 -0.000009131 -0.025914017 -0.013132128 -0.000058174 -0.021869757 -0.007038682 0.000019382 -0.037304164 0.018359504 0.000003963 -0.013665323 0.041899890 0.000008302 0.002842875 -0.028044712 -0.000005097 0.002155913 0.030028953 -0.000008572 0.005081861 -0.004610584 -0.000003950 -0.004310745 0.002404811 0.000000792 0.003497523 -0.006955032 -0.000001882 0.004207347 0.004309428 -0.000003343 0.006352720 -0.001719693 0.000002132 -0.004601942 -0.004450345 0.000002150 -0.005185610 0.003418652 -0.000000911 0.006406995 -0.000751825 -0.000010238 -0.005745588 -0.001606749 -0.000009763 0.069995979 0.017461546 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -814.396090021686 -814.397111876294 -0.001021854608 -814.397093437095 0.000018439199 -814.397113949568 -0.000020512473 -814.397089968126 0.000023981442 -814.397126498439 -0.000036530314 -814.397222902891 -0.000096404452 -814.397223091071 -0.000000188180 -814.397222870990 0.000000220081 -814.397223129196 -0.000000258206 -814.397223151516 -0.000000022320 -814.397223152408 -0.000000000892 -814.397223152662 -0.000000000254 -814.397223152645 0.000000000017 -814.397223152674 -0.000000000029 -814.397223153 15 8.105967640576e+02 -4.263039933515e+03 1.455665933710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153739. IVT= 138988 IEndB= 138988 NGot= 2818572288 MDV= 2624358750 LenX= 2624358750 LenY= 2624319105 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V -18.793910 -18.792409 -14.204173 -14.056438 -13.998898 -9.999481 -9.974732 -9.962018 -9.958887 -9.948216 -9.947679 -9.943170 -9.935916 -9.932950 -9.929255 -9.928237 -9.925205 -9.919918 -1.100719 -0.945250 -0.897359 -0.871437 -0.812216 -0.786782 -0.742518 -0.725977 -0.709362 -0.686221 -0.651031 -0.612695 -0.585437 -0.571903 -0.559141 -0.532761 -0.516807 -0.498278 -0.484211 -0.466794 -0.462182 -0.452185 -0.436622 -0.426722 -0.425504 -0.409005 -0.403290 -0.402454 -0.392753 -0.380198 -0.348372 -0.344298 -0.343226 -0.333740 -0.325413 -0.305003 -0.264400 -0.256434 -0.252902 -0.252081 -0.248262 -0.232970 -0.215644 -0.197016 -0.136957 -0.106601 -0.062879 -0.051778 -0.018298 0.002965 0.013574 0.048919 0.071422 0.076858 0.093761 0.117110 0.120160 0.128067 0.128550 0.132944 0.145436 0.152347 0.161046 0.166492 0.178637 0.184937 0.191837 0.198178 0.211637 0.221441 0.225322 0.233727 0.234126 0.250488 0.261270 0.268450 0.271197 0.282679 0.285734 0.298240 0.303715 0.304392 0.316343 0.322200 0.327531 0.341399 0.348233 0.351673 0.354288 0.356672 0.358666 0.372381 0.372761 0.374727 0.383953 0.394493 0.403289 0.403536 0.409248 0.419776 0.435661 0.443467 0.455034 0.468701 0.469698 0.476787 0.483345 0.492227 0.511347 0.539209 0.541709 0.557342 0.560014 0.563109 0.578046 0.590678 0.597939 0.604478 0.624494 0.635757 0.662153 0.671150 0.673142 0.691312 0.699712 0.711445 0.738772 0.751578 0.768075 0.788891 0.794082 0.824290 0.849582 0.905227 0.907736 0.909882 0.935687 0.938901 0.956778 0.968389 0.992040 1.000525 1.021195 1.046754 1.067855 1.097488 1.118717 1.127385 1.138536 1.186433 1.199391 1.220445 1.236493 1.298118 1.323823 1.361332 1.394408 1.429536 1.458945 1.529382 1.559812 1.757831 22.227368 22.429747 22.492997 22.548240 22.554732 22.581288 22.620740 22.659872 22.665254 22.701691 22.734420 22.760489 22.768033 31.352469 31.450922 31.577870 41.455370 41.563757 29.116913 29.117055 22.046882 22.046048 22.045212 15.955311 15.953805 15.953499 15.953671 15.952350 15.952945 15.952780 15.954598 15.954061 15.955566 15.955672 15.953812 15.953922 2.487243 2.813787 1.801208 1.874663 1.614267 1.614591 1.804070 1.737716 1.624019 1.726389 1.845806 1.718764 1.733624 1.499952 1.458583 1.483439 1.633339 1.896572 1.427912 1.887721 1.687746 1.724231 1.561831 1.509375 1.883644 1.361042 1.531294 1.018317 1.396301 1.544678 1.041105 1.468173 1.264344 1.441763 1.515221 1.219882 2.007939 1.690832 1.285216 2.378106 1.270350 2.561525 1.933437 1.544266 2.231765 1.747240 1.577483 1.586742 1.722940 1.757928 1.405625 1.536768 2.735984 1.841291 1.273671 1.451050 1.372906 2.038749 1.463598 1.405825 1.766477 1.569371 1.530346 2.295945 2.020245 1.728198 1.467172 1.555358 1.223348 1.547793 1.644409 1.500966 1.294231 1.613281 1.288605 1.944570 2.200947 1.338447 1.368605 2.117128 1.761521 1.384761 1.338566 1.530896 1.859653 1.905624 1.460089 1.923733 1.520617 1.732281 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S 1.13276 0.85883 0.99097 0.93053 1.10232 1.14147 1.04156 0.30898 0.32955 0.37481 1.13275 0.85885 0.98903 0.92913 1.35882 0.87496 1.05529 0.45462 0.19383 0.38239 1.15975 0.83024 0.88339 0.78606 0.91869 1.13594 0.86969 -0.10836 0.26560 0.29288 1.15902 0.83138 0.81359 0.76119 0.99871 0.96469 1.19490 0.24701 0.17948 0.52215 1.15966 0.83047 0.89269 0.64994 0.99722 0.94719 0.96531 0.15977 0.06505 0.31729 1.17424 0.81383 0.74334 0.45760 0.90404 0.90964 0.82578 -0.21304 -0.20617 0.24002 1.17426 0.81385 0.74537 0.45628 0.90080 0.91333 0.82085 -0.14269 -0.19055 0.23299 1.17441 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0.16660 0.49322 0.17492 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 27 O O N N N C C C C C C C C C C C C C H H H H H H H H H -0.211766 -0.229679 -0.033891 -0.672132 0.015408 0.350719 0.275512 0.285384 -0.142491 -0.085988 -0.503577 -0.272142 0.361759 -0.343139 -0.311806 -0.398561 -0.276300 -0.226885 0.249500 0.273344 0.192908 0.271052 0.289190 0.233652 0.237045 0.341022 0.331861 0.00000 -2.60065904e+00 -1.29725456e+00 -1.15544649e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6102 -3.2973 -0.0003 7.3870 -120.6244 -88.6373 -107.4352 10.7518 -0.0034 -0.0007 -15.0588 16.9283 -1.8696 10.7518 -0.0034 -0.0007 -263.3854 -32.3464 -0.0248 -19.6770 25.2339 -0.0245 18.3661 2.6008 -0.0061 0.0077 -6118.5526 -1003.6782 -112.1412 85.6454 -0.1304 72.8703 0.0313 -0.0459 0.0531 -1094.1844 -988.7689 -241.3342 0.0216 -0.0287 -17.0349 0 -814.3972232 4.069E-9 8.903E-5 -11.1958143,12.5858078,-1.3899935,7.9936946,-0.0024999,-0.0005143 C01 [X(C13H9N3O2)] -2.600659 -1.2972546 -0.0001155 @ -0.000158279 -0.000059342 -0.000016893 -0.000144568 0.000119419 -0.000018066 -0.000013335 0.000175757 -0.000000100 -0.000067471 0.000128136 -0.000000771 0.000245265 -0.000005603 0.000049812 -0.000164171 0.000139929 0.000001519 0.000135286 0.000189061 -0.000000750 0.000014711 -0.000106330 0.000001064 0.000079656 -0.000295837 -0.000001342 -0.000031131 -0.000280281 0.000000561 0.000228926 0.000028578 -0.000002430 0.000083505 0.000118740 0.000001286 -0.000030523 -0.000139740 -0.000011935 -0.000105965 -0.000130746 0.000000074 -0.000005938 0.000098261 0.000000156 -0.000090625 0.000062134 -0.000002914 0.000098573 -0.000082606 0.000000280 0.000001067 0.000100650 -0.000000379 -0.000006033 -0.000030404 0.000000264 -0.000011626 -0.000011672 -0.000000004 0.000009813 -0.000017970 -0.000000281 -0.000008622 -0.000011667 0.000000097 0.000012326 0.000024263 0.000000171 -0.000031500 -0.000011218 -0.000000180 -0.000024713 -0.000010973 0.000000190 0.000014599 0.000014147 0.000000043 -0.000029228 -0.000004683 0.000000529 230.1579999999999 AuxInfo=1/0/N:17,18,14,15,16,12,11,13,7,6,10,9,8,4,3,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s2;;;s4s6s7;s3s6;s3s7;s6;s9;s5s11;s7;s10;s12s13;s14;s15s17;s11;s12;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000146732 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H9N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.1579999999999 0 1 AuxInfo=1/0/N:17,18,14,15,16,12,11,13,7,6,10,9,8,4,3,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s2;;;s4s6s7;s3s6;s3s7;s6;s9;s5s11;s7;s10;s12s13;s14;s15s17;s11;s12;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13683.inp" -scrdir="/scratch/" chk=000146732-Freq.chk nprocshared=8 mem=21GB #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 000146732 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000302 0.000089 0.001174 0.000326 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.114137e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1182.3800439321 198 468 198 62 62 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 27 27 27 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 0 230.1579999999999 AuxInfo=1/0/N:17,18,14,15,16,12,11,13,7,6,10,9,8,4,3,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s2;;;s4s6s7;s3s6;s3s7;s6;s9;s5s11;s7;s10;s12s13;s14;s15s17;s11;s12;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284346 0.000000 6.361890 6.403047 0.000000 6.468952 4.999734 4.285594 0.000000 1.294026 1.297453 5.667679 5.219275 0.000000 4.814695 4.185233 2.494429 2.451041 3.781953 0.000000 7.290606 6.500287 2.502693 2.451878 6.242973 2.477015 0.000000 6.120021 5.116372 2.908834 1.376770 4.984807 1.443149 1.441132 0.000000 5.043192 5.054342 1.363599 3.763356 4.306008 1.462068 2.819241 2.493163 0.000000 7.329864 6.990351 1.377195 3.755661 6.466538 2.811329 1.455312 2.483525 2.340754 0.000000 3.626576 2.760378 3.760413 2.918691 2.466472 1.424865 3.806517 2.518383 2.486941 4.232939 0.000000 4.166298 4.805686 2.401799 4.945704 3.767588 2.495691 4.262298 3.804179 1.443063 3.655550 2.838765 0.000000 2.372514 2.382769 4.194403 4.312675 1.473472 2.443157 4.918204 3.782012 2.832537 5.020999 1.395304 2.423630 0.000000 8.617222 7.621440 3.777369 2.935457 7.510110 3.820060 1.435630 2.530888 4.250841 2.487236 5.044615 5.693500 6.254449 0.000000 8.683307 8.425268 2.402134 4.938307 7.871342 4.248168 2.487797 3.792130 3.642979 1.436855 5.669192 4.803465 6.412972 2.834406 0.000000 2.781312 3.676426 3.683998 5.182616 2.508097 2.872543 5.128417 4.314875 2.472919 4.812626 2.476225 1.386197 1.433360 6.552876 6.069918 0.000000 9.750254 8.915972 4.232411 4.329182 8.706992 4.940418 2.465131 3.799762 5.051372 2.857212 6.261895 6.452286 7.377950 1.394606 2.450471 7.483516 0.000000 9.778589 9.273357 3.688834 5.167951 8.865633 5.112977 2.856429 4.296785 4.803992 2.464563 6.525321 6.073938 7.445212 2.450661 1.392951 7.273377 1.433336 0.000000 3.897082 2.351100 4.700037 2.674372 2.610717 2.222569 4.248209 2.823079 3.505335 4.961606 1.094988 3.931049 2.125693 5.289499 6.386745 3.439191 6.610339 7.082334 0.000000 4.857749 5.793939 2.574237 5.887443 4.673162 3.468324 4.852162 4.655236 2.164945 3.947367 3.931760 1.093671 3.433886 6.240177 4.842193 2.169914 6.804568 6.201056 5.024576 0.000000 8.879242 7.618621 4.697682 2.654480 7.693669 4.228613 2.209331 2.800748 4.953648 3.492504 5.252965 6.383046 6.570350 1.097152 3.930980 7.079385 2.141192 3.433440 5.269949 7.045178 0.000000 8.917232 8.927872 2.571679 5.880282 8.237278 4.837790 3.462115 4.644236 3.931270 2.163107 6.217000 4.839070 6.763807 3.928005 1.094034 6.192563 3.457564 2.180744 7.046242 4.628992 5.024797 0.000000 2.436766 3.993726 4.577221 6.244590 2.704404 3.964105 6.199193 5.406836 3.476407 5.792164 3.448186 2.176877 2.183743 7.628669 6.979343 1.092461 8.522084 8.234600 4.306137 2.545732 8.170782 6.988656 0.000000 10.739569 9.782167 5.326912 4.993028 9.657713 5.925715 3.456843 4.689477 6.127510 3.952108 7.195782 7.537535 8.368847 2.162060 3.437121 8.541868 1.094939 2.193887 7.445756 7.899434 2.458340 4.361282 9.590333 0.000000 10.786589 10.351222 4.563240 6.240151 9.909828 6.179034 3.951655 5.392078 5.768933 3.457606 7.597489 6.964969 8.474589 3.436689 2.161978 8.218513 2.191955 1.095294 8.174317 6.973735 4.324550 2.524651 9.140217 2.518337 0.000000 5.900403 4.201554 4.891082 1.016013 4.614455 2.670760 3.381318 2.094952 4.116837 4.576350 2.599972 5.087894 3.954748 3.951367 5.843336 5.047488 5.345192 6.158811 2.003870 6.114866 3.612389 6.733191 6.046852 5.993805 7.237959 0.000000 7.469710 5.914074 4.891979 1.015565 6.210089 3.379190 2.669010 2.091818 4.582684 4.107660 3.934189 5.850568 5.328234 2.612588 5.081163 6.172700 3.964647 5.031526 3.632030 6.740367 1.984410 6.108472 7.242673 4.437254 6.046640 1.735086 0.000000 C13H9N3O2 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 0 230.1579999999999 AuxInfo=1/0/N:17,18,14,15,16,12,11,13,7,6,10,9,8,4,3,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s2;;;s4s6s7;s3s6;s3s7;s6;s9;s5s11;s7;s10;s12s13;s14;s15s17;s11;s12;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1822526 0.2281811 0.1912658 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= 8001 NPrTT= 42021 LenC2= 7088 LenP2D= 23954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.62D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -814.026824417317 -814.041075065966 -0.014250648649 -811.848629568448 2.192445497518 -814.129424106789 -2.280794538341 -814.206434994839 -0.077010888050 -814.282280228006 -0.075845233168 -814.287472314423 -0.005192086417 -814.345962345910 -0.058490031487 -814.385934857280 -0.039972511370 -814.395990713533 -0.010055856253 -814.397060846044 -0.001070132511 -814.397110253717 -0.000049407673 -814.397116247380 -0.000005993663 -814.397216626007 -0.000100378627 -814.397183932015 0.000032693992 -814.397218273174 -0.000034341159 -814.397220251126 -0.000001977952 -814.397220396191 -0.000000145065 -814.397220476314 -0.000000080123 -814.397220496305 -0.000000019992 -814.397220496960 -0.000000000654 -814.397220497067 -0.000000000108 -814.397220497065 0.000000000002 -814.397220497 23 8.105967824336e+02 -4.263040036901e+03 1.455665990038e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198154063. IVT= 139312 IEndB= 139312 NGot= 2818572288 MDV= 2624358426 LenX= 2624358426 LenY= 2624318781 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022929. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.00D-14 1.19D-09 XBig12= 2.08D+03 3.07D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.00D-14 1.19D-09 XBig12= 5.71D+02 5.01D+00. 81 vectors produced by pass 2 Test12= 1.00D-14 1.19D-09 XBig12= 2.23D+00 1.61D-01. 81 vectors produced by pass 3 Test12= 1.00D-14 1.19D-09 XBig12= 2.58D-03 8.68D-03. 72 vectors produced by pass 4 Test12= 1.00D-14 1.19D-09 XBig12= 8.46D-07 9.40D-05. 23 vectors produced by pass 5 Test12= 1.00D-14 1.19D-09 XBig12= 1.29D-10 1.50D-06. 2 vectors produced by pass 6 Test12= 1.00D-14 1.19D-09 XBig12= 1.43D-14 9.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 421 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 373.391 -9.309 186.672 -0.006 -0.011 63.514 881.212 -46.330 528.637 -0.013 -0.041 95.864 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1300.100S 2017-07-20T15:25:31.000+02:00 -18.79391 -18.79241 -14.20417 -14.05644 -13.99890 -9.99948 -9.97473 -9.96202 -9.95889 -9.94822 -9.94768 -9.94317 -9.93592 -9.93295 -9.92926 -9.92824 -9.92520 -9.91992 -1.10072 -0.94525 -0.89736 -0.87144 -0.81222 -0.78678 -0.74252 -0.72598 -0.70936 -0.68622 -0.65103 -0.61269 -0.58544 -0.57190 -0.55914 -0.53276 -0.51681 -0.49828 -0.48421 -0.46679 -0.46218 -0.45219 -0.43662 -0.42672 -0.42550 -0.40901 -0.40329 -0.40245 -0.39275 -0.38020 -0.34837 -0.34430 -0.34323 -0.33374 -0.32541 -0.30500 -0.26440 -0.25643 -0.25290 -0.25208 -0.24826 -0.23297 -0.21564 -0.19702 -0.13696 -0.10660 -0.06288 -0.05178 -0.01830 0.00297 0.01357 0.04892 0.07142 0.07686 0.09376 0.11711 0.12016 0.12807 0.12855 0.13294 0.14544 0.15235 0.16105 0.16649 0.17864 0.18494 0.19184 0.19818 0.21164 0.22144 0.22532 0.23373 0.23413 0.25049 0.26128 0.26845 0.27120 0.28268 0.28574 0.29824 0.30371 0.30440 0.31634 0.32220 0.32753 0.34140 0.34823 0.35167 0.35429 0.35667 0.35867 0.37238 0.37276 0.37473 0.38396 0.39450 0.40329 0.40354 0.40925 0.41978 0.43566 0.44347 0.45503 0.46870 0.46970 0.47679 0.48334 0.49223 0.51135 0.53921 0.54171 0.55734 0.56001 0.56311 0.57805 0.59068 0.59794 0.60448 0.62449 0.63576 0.66215 0.67115 0.67314 0.69131 0.69971 0.71145 0.73877 0.75158 0.76808 0.78889 0.79408 0.82429 0.84958 0.90523 0.90774 0.90988 0.93569 0.93890 0.95678 0.96839 0.99204 1.00053 1.02120 1.04676 1.06786 1.09749 1.11872 1.12739 1.13854 1.18643 1.19939 1.22044 1.23649 1.29812 1.32383 1.36133 1.39441 1.42954 1.45894 1.52938 1.55981 1.75783 22.22737 22.42975 22.49300 22.54824 22.55473 22.58129 22.62074 22.65987 22.66525 22.70169 22.73442 22.76049 22.76803 31.35247 31.45092 31.57787 41.45537 41.56376 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 27 O O N N N C C C C C C C C C C C C C H H H H H H H H H -0.211764 -0.229681 -0.033898 -0.672139 0.015409 0.350724 0.275511 0.285397 -0.142489 -0.085994 -0.503585 -0.272142 0.361754 -0.343135 -0.311802 -0.398556 -0.276300 -0.226884 0.249500 0.273344 0.192909 0.271052 0.289188 0.233653 0.237045 0.341022 0.331861 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 15 16 17 18 O O N N N C C C C C C C C C C C C C -0.211764 -0.229681 -0.033898 0.000744 0.015409 0.350724 0.275511 0.285397 -0.142489 -0.085994 -0.254085 0.001202 0.361754 -0.150226 -0.040750 -0.109368 -0.042646 0.010161 0.00000 -2.60751126e+00 1.28341515e+00 1.14831577e-04 3.73390565e+02 -9.30896618e+00 1.86672441e+02 -5.87027192e-03 -1.10716757e-02 6.35137337e+01 -6.7255 -4.8490 -0.0008 -0.0006 0.0004 4.7679 44.6323 60.0162 90.5358 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 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|A|A|A 44.6272 60.0082 90.5314 141.1379 143.0913 159.5878 259.1372 263.1372 297.4631 336.1408 336.1526 373.1487 408.3831 434.1812 470.2807 494.6652 503.4048 512.1614 518.7082 530.4576 569.1135 572.4691 619.7354 645.5158 656.8047 699.3675 702.2954 747.7847 760.1977 766.9058 802.8386 834.3720 857.7370 861.0234 870.1818 914.2996 926.7198 953.5907 996.5460 1003.4729 1022.6503 1075.7053 1110.8251 1116.8047 1123.3554 1157.2509 1175.5715 1202.7667 1234.0858 1255.3167 1274.0780 1313.4205 1344.8477 1364.8461 1382.0840 1400.1146 1443.9564 1448.9757 1467.0136 1495.7762 1530.9940 1551.9303 1562.5978 1610.2820 1628.8531 1657.2218 3112.1244 3139.8252 3146.3292 3159.4519 3166.3182 3173.9391 3191.6417 3568.6856 3700.1081 6.4180 10.9715 4.0180 8.3700 3.9085 6.0287 6.4390 4.7809 9.1382 5.8843 4.1373 1.2196 3.1556 6.1511 7.0423 1.5659 1.5993 3.9604 7.1613 7.0135 3.5910 4.9161 7.1984 5.2201 6.7925 7.2816 6.4894 3.3158 1.4653 7.6416 2.3611 3.7366 1.6651 6.0213 1.8834 1.6896 4.1746 1.3709 1.3374 1.3170 2.3093 2.2712 2.3641 2.6109 1.5066 1.5444 1.2833 6.7032 1.4716 3.2065 1.5357 4.7040 2.7107 4.7638 5.1888 5.0070 3.3381 2.6798 4.0560 4.4018 7.5061 6.7198 8.2858 6.3044 6.7493 1.2196 1.0872 1.0881 1.0904 1.0943 1.0890 1.0995 1.0970 1.0456 1.1028 0.0075 0.0233 0.0194 0.0982 0.0472 0.0905 0.2548 0.1950 0.4764 0.3917 0.2754 0.1001 0.3101 0.6832 0.9177 0.2258 0.2388 0.6121 1.1352 1.1628 0.6853 0.9492 1.6289 1.2816 1.7264 2.0984 1.8858 1.0924 0.4989 2.6480 0.8966 1.5327 0.7218 2.6301 0.8403 0.8322 2.1124 0.7345 0.7826 0.7814 1.4229 1.5484 1.7187 1.9187 1.1202 1.2186 1.0449 5.7134 1.3205 2.9771 1.4687 4.7811 2.8885 5.2285 5.8396 5.7830 4.1007 3.3150 5.1430 5.8025 10.3660 9.5357 11.9201 9.6315 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