Gaussian 09 GINC-KIMIK2119 CBGUSER 000005816 EM64L-G09RevD.01 14-Apr-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 170.10119999999995 0 1 AuxInfo=1/0/N:13,9,11,8,7,6,12,10,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:26OOONCC3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s1;s5;s4s5;s6;s6;s2s8;s9;s3s10s11;s4;s5;s7;s7;s8;s9;s4;s11;s1;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18775.inp" -scrdir="/scratch/" chk=000005816.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 000005816 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 13 13 13 5 21 10 25 12 26 7 13 19 6 7 14 8 9 15 16 10 17 11 18 12 12 20 22 23 24 1.4338 0.9725 1.3621 0.973 1.3622 0.9727 1.4611 1.455 1.0195 1.4912 1.5417 1.0974 1.395 1.3949 1.0972 1.0983 1.395 1.087 1.3948 1.0867 1.3949 1.3949 1.0868 1.095 1.0949 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 12 7 7 13 1 1 1 6 6 7 5 5 8 4 4 4 5 5 15 6 6 10 6 6 11 2 2 8 9 9 12 3 3 10 4 4 4 22 22 23 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 21 25 26 13 19 19 6 7 14 7 14 14 8 9 9 5 15 16 15 16 16 10 17 17 11 18 18 8 12 12 12 20 20 10 11 11 22 23 24 23 24 24 107.4296 108.3299 108.9976 110.7767 109.5371 109.4715 109.034 109.4602 106.4584 112.2282 110.4078 109.0829 119.9861 120.0109 120.003 111.5784 110.6646 110.0156 110.496 108.1984 105.6911 119.9896 120.8909 119.1153 120.0072 120.877 119.1158 119.4644 120.535 120.0006 119.9952 119.2418 120.7631 120.5285 119.4671 120.0044 111.2602 111.6019 109.4335 109.117 107.4214 107.8595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 25 25 26 26 13 13 13 19 19 19 7 7 7 19 19 19 1 1 7 7 14 14 1 1 1 6 6 6 14 14 14 5 5 9 9 5 5 8 8 6 6 17 17 6 6 18 18 2 2 8 8 9 9 20 20 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 10 10 12 12 7 7 7 7 7 7 13 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 7 14 8 12 10 11 5 15 16 5 15 16 22 23 24 22 23 24 8 9 8 9 8 9 4 15 16 4 15 16 4 15 16 10 17 10 17 11 18 11 18 2 12 2 12 12 20 12 20 3 11 3 11 3 10 3 10 -179.3374 57.5477 -60.2236 179.9835 0.0335 179.9845 0.0436 178.9313 -57.5928 58.8318 58.0719 -178.4522 -62.0276 61.0225 -61.1198 179.5736 -178.0792 59.7785 -59.5281 -63.6877 116.3324 57.7586 -122.2212 179.6884 -0.2914 -178.6504 57.7781 -57.4877 60.1477 -63.4237 -178.6895 -62.5342 173.8944 58.6285 -179.9762 0.7756 0.0037 -179.2445 179.9731 0.0061 -0.0068 -179.9738 -179.9549 -0.0045 -0.6933 179.257 0.0107 179.9946 179.9783 -0.0379 0.0177 179.9582 -179.9321 0.0085 179.9297 -0.0116 -0.0539 -179.9952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 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= 5460 NPrTT= 27807 LenC2= 5082 LenP2D= 17415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.40D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00294 0.00451 0.00503 0.00918 0.01773 0.01867 0.02067 0.02108 0.02140 0.02160 0.02164 0.02176 0.02186 0.02213 0.02266 0.02891 0.04403 0.05292 0.05545 0.06004 0.07039 0.07644 0.08525 0.08989 0.11880 0.13118 0.14793 0.15482 0.15802 0.15964 0.15985 0.16010 0.16147 0.16394 0.17303 0.18952 0.19291 0.21630 0.22205 0.23255 0.23780 0.24455 0.24869 0.25394 0.25621 0.29232 0.33003 0.33808 0.33967 0.34091 0.34246 0.34367 0.34426 0.34957 0.35162 0.35228 0.37214 0.38187 0.39988 0.42619 0.43249 0.44626 0.45568 0.45978 0.46697 0.49563 0.50493 0.52637 0.52764 0.52894 0.53873 RFO step: Lambda=-2.58790974D-07. 1 2 3 0.00173282 0.00000165 0.00000000 0.00000232 0.00000212 0.00000212 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 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 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 2.78446 1.87160 2.64876 1.87734 2.68184 1.86424 2.78742 2.78742 1.94444 2.88843 2.93876 2.11201 2.67646 2.68018 2.08925 2.12330 2.65728 2.06280 2.67266 2.06925 2.68092 2.65795 2.07464 2.08910 2.11151 2.08660 1.89995 1.89393 1.94820 2.00167 1.94960 1.95960 1.86944 1.91525 1.90200 1.99754 1.90083 1.87729 2.09418 2.09840 2.09031 1.94922 1.89735 1.95944 1.90855 1.88386 1.86304 2.09415 2.09991 2.08904 2.09882 2.07483 2.10948 2.09442 2.09467 2.09410 2.08692 2.09594 2.10033 1.99209 2.18902 2.10207 1.90997 1.99287 1.91442 1.87587 1.87918 1.88797 -3.13064 0.97458 -1.07685 -3.13614 0.00558 -3.12946 0.01224 -3.04737 -0.94005 1.11707 0.98088 3.08820 -1.13787 1.11956 -0.98361 -3.10571 -2.91367 1.26635 -0.85576 0.23004 -2.93773 2.35721 -0.81057 -1.82452 1.29089 -2.77927 1.40313 -0.61732 1.40199 -0.69879 -2.71924 -0.71249 -2.81327 1.44947 3.11967 -0.03659 0.00414 3.13107 -3.11811 0.03542 -0.00264 -3.13230 3.13697 -0.00474 0.00996 -3.13176 0.00176 -3.14036 3.13117 -0.01095 0.00384 -3.13785 -3.13763 0.00387 3.13913 -0.00236 -0.00194 3.13976 0.00005 -0.00005 0.00000 -0.00001 -0.00004 -0.00002 0.00001 0.00003 0.00007 0.00001 0.00009 -0.00002 0.00003 -0.00002 0.00001 0.00002 -0.00004 -0.00002 0.00005 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00005 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00003 -0.00006 0.00005 0.00001 -0.00008 0.00009 -0.00002 0.00001 0.00005 -0.00004 -0.00004 0.00002 -0.00001 0.00003 -0.00006 0.00003 -0.00002 0.00007 -0.00005 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00005 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00005 0.00000 0.00005 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00005 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00005 0.00003 0.00009 0.00000 0.00003 0.00002 0.00001 0.00007 0.00006 -0.00009 0.00001 0.00001 -0.00002 -0.00006 0.00000 -0.00005 0.00001 -0.00016 -0.00003 -0.00001 -0.00002 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00016 -0.00020 -0.00012 0.00001 0.00011 0.00003 -0.00027 0.00026 -0.00014 0.00023 -0.00020 -0.00003 -0.00030 0.00019 0.00009 -0.00006 0.00011 -0.00002 0.00000 -0.00002 0.00002 0.00004 0.00003 -0.00011 0.00001 -0.00003 0.00001 -0.00003 -0.00001 0.00004 -0.00004 0.00002 0.00002 -0.00013 0.00012 -0.00007 0.00007 -0.00001 0.00001 -0.00046 -0.00021 -0.00013 -0.00020 -0.00010 -0.00022 -0.00028 0.00221 0.00208 0.00222 0.00242 0.00228 0.00243 -0.00045 -0.00053 -0.00058 -0.00069 -0.00077 -0.00083 -0.00359 -0.00366 -0.00361 -0.00368 -0.00378 -0.00385 -0.00021 -0.00022 -0.00022 -0.00013 -0.00013 -0.00013 -0.00019 -0.00019 -0.00019 0.00023 0.00034 0.00030 0.00041 -0.00035 0.00069 -0.00042 0.00062 0.00012 0.00002 0.00001 -0.00009 0.00021 0.00032 -0.00083 -0.00072 -0.00039 -0.00033 -0.00028 -0.00022 0.00017 0.00011 0.00006 0.00000 0.00027 -0.00006 0.00001 -0.00002 -0.00011 -0.00002 0.00002 0.00015 0.00017 -0.00019 0.00031 -0.00003 0.00005 -0.00008 0.00004 0.00007 -0.00011 0.00001 0.00009 0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00005 0.00000 -0.00031 -0.00001 -0.00008 -0.00004 0.00001 -0.00016 -0.00035 -0.00001 -0.00018 -0.00013 0.00038 0.00028 -0.00059 0.00058 0.00000 0.00016 0.00031 -0.00020 -0.00011 -0.00006 -0.00012 0.00008 -0.00024 0.00016 -0.00011 0.00041 -0.00031 0.00000 0.00003 -0.00004 0.00009 -0.00012 0.00003 -0.00002 0.00005 -0.00003 0.00000 0.00004 0.00013 -0.00010 -0.00003 -0.00004 0.00065 0.00104 0.00081 0.00031 0.00037 0.00037 0.00032 -0.00063 -0.00046 -0.00052 -0.00038 -0.00020 -0.00027 -0.00151 -0.00141 -0.00148 -0.00168 -0.00158 -0.00165 0.00185 0.00183 0.00150 0.00148 0.00204 0.00203 0.00018 -0.00025 -0.00001 0.00072 0.00030 0.00053 0.00012 -0.00030 -0.00007 -0.00015 0.00035 -0.00014 0.00036 -0.00001 0.00072 -0.00004 0.00070 0.00034 0.00028 -0.00015 -0.00021 0.00007 0.00019 -0.00067 -0.00055 -0.00035 -0.00031 -0.00029 -0.00025 0.00012 0.00007 0.00000 -0.00005 0.00026 -0.00007 0.00006 0.00001 -0.00003 -0.00003 0.00006 0.00016 0.00017 -0.00012 0.00037 -0.00012 0.00006 -0.00008 0.00002 0.00000 -0.00011 -0.00004 0.00010 -0.00014 -0.00006 -0.00002 -0.00004 -0.00004 0.00002 0.00000 -0.00031 -0.00002 -0.00009 0.00012 -0.00018 -0.00028 -0.00033 0.00011 -0.00014 -0.00040 0.00064 0.00014 -0.00036 0.00038 -0.00003 -0.00014 0.00050 -0.00011 -0.00016 0.00005 -0.00014 0.00008 -0.00026 0.00018 -0.00006 0.00045 -0.00041 0.00002 0.00000 -0.00002 0.00005 -0.00013 0.00008 -0.00006 0.00007 -0.00002 -0.00013 0.00015 0.00007 -0.00002 -0.00005 -0.00003 0.00019 0.00083 0.00069 0.00011 0.00027 0.00015 0.00004 0.00158 0.00162 0.00170 0.00204 0.00208 0.00216 -0.00196 -0.00194 -0.00206 -0.00237 -0.00235 -0.00247 -0.00175 -0.00183 -0.00211 -0.00220 -0.00173 -0.00182 -0.00004 -0.00046 -0.00023 0.00059 0.00016 0.00039 -0.00007 -0.00049 -0.00026 0.00008 0.00069 0.00016 0.00077 -0.00036 0.00140 -0.00045 0.00131 0.00047 0.00030 -0.00014 -0.00031 0.00028 0.00052 -0.00151 -0.00127 -0.00074 -0.00064 -0.00057 -0.00047 0.00029 0.00018 0.00006 -0.00006 2.78473 1.87153 2.64881 1.87735 2.68181 1.86421 2.78747 2.78758 1.94462 2.88831 2.93913 2.11189 2.67651 2.68010 2.08927 2.12331 2.65717 2.06276 2.67276 2.06912 2.68086 2.65793 2.07461 2.08906 2.11153 2.08660 1.89964 1.89391 1.94811 2.00179 1.94941 1.95931 1.86911 1.91536 1.90186 1.99714 1.90147 1.87743 2.09382 2.09879 2.09028 1.94908 1.89785 1.95934 1.90839 1.88391 1.86290 2.09423 2.09965 2.08922 2.09875 2.07528 2.10907 2.09443 2.09468 2.09408 2.08697 2.09581 2.10041 1.99203 2.18910 2.10206 1.90984 1.99302 1.91449 1.87585 1.87913 1.88794 -3.13045 0.97541 -1.07616 -3.13603 0.00585 -3.12931 0.01228 -3.04579 -0.93843 1.11877 0.98292 3.09028 -1.13571 1.11760 -0.98555 -3.10777 -2.91604 1.26399 -0.85823 0.22830 -2.93957 2.35510 -0.81277 -1.82625 1.28907 -2.77931 1.40267 -0.61755 1.40258 -0.69863 -2.71884 -0.71256 -2.81376 1.44920 3.11975 -0.03589 0.00429 3.13184 -3.11847 0.03682 -0.00309 -3.13099 3.13744 -0.00444 0.00981 -3.13207 0.00204 -3.13985 3.12966 -0.01223 0.00310 -3.13848 -3.13820 0.00340 3.13942 -0.00218 -0.00188 3.13971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000028 0.005896 0.001733 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.539214e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 13 13 13 5 21 10 25 12 26 7 13 19 6 7 14 8 9 15 16 10 17 11 18 12 12 20 22 23 24 1.4735 0.9904 1.4017 0.9934 1.4192 0.9865 1.475 1.475 1.029 1.5285 1.5551 1.1176 1.4163 1.4183 1.1056 1.1236 1.4062 1.0916 1.4143 1.095 1.4187 1.4065 1.0979 1.1055 1.1174 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 10 12 7 7 13 1 1 1 6 6 7 5 5 8 4 4 4 5 5 15 6 6 10 6 6 11 2 2 8 9 9 12 3 3 10 4 4 4 22 22 23 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 21 25 26 13 19 19 6 7 14 7 14 14 8 9 9 5 15 16 15 16 16 10 17 17 11 18 18 8 12 12 12 20 20 10 11 11 22 23 24 23 24 24 108.8589 108.5141 111.6239 114.6871 111.7036 112.2767 107.1112 109.7357 108.9768 114.4504 108.9094 107.561 119.9876 120.2297 119.7658 111.6822 108.7104 112.2678 109.352 107.9374 106.7446 119.986 120.3158 119.6929 120.2534 118.879 120.8641 120.0012 120.0159 119.9829 119.5715 120.0885 120.34 114.1384 125.4218 120.4398 109.4332 114.1829 109.6884 107.4793 107.6689 108.1728 -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 = -0.0001|-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 = 0.0|-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 = -0.0001|-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 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 21 21 21 25 25 26 26 13 13 13 19 19 19 7 7 7 19 19 19 1 1 7 7 14 14 1 1 1 6 6 6 14 14 14 5 5 9 9 5 5 8 8 6 6 17 17 6 6 18 18 2 2 8 8 9 9 20 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 5 10 10 12 12 7 7 7 7 7 7 13 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 7 14 8 12 10 11 5 15 16 5 15 16 22 23 24 22 23 24 8 9 8 9 8 9 4 15 16 4 15 16 4 15 16 10 17 10 17 11 18 11 18 2 12 2 12 12 20 12 20 3 11 3 11 3 10 3 -179.3724 55.8393 -61.6988 -179.6874 0.3197 -179.3047 0.7011 -174.6016 -53.8609 64.0032 56.2001 176.9408 -65.1951 64.1459 -56.3568 -177.9443 -166.941 72.5563 -49.0312 13.1806 -168.3196 135.058 -46.4422 -104.5371 73.9627 -159.2407 80.3935 -35.3697 80.3282 -40.0376 -155.8008 -40.8227 -161.1885 83.0483 178.7439 -2.0963 0.2371 179.3969 -178.6546 2.0295 -0.1515 -179.4674 179.7354 -0.2717 0.5704 -179.4367 0.1007 -179.9296 179.4028 -0.6275 0.2201 -179.7854 -179.7727 0.2218 179.8587 -0.1352 -0.111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 170.10119999999995 AuxInfo=1/0/N:13,9,11,8,7,6,12,10,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:26OOONCC3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s1;s5;s4s5;s6;s6;s2s8;s9;s3s10s11;s4;s5;s7;s7;s8;s9;s4;s11;s1;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.194143 0.000000 6.260439 2.778961 0.000000 3.726063 5.528318 6.311023 0.000000 1.433796 4.880952 5.643157 2.483714 0.000000 2.382054 3.655404 4.151922 2.978455 1.491240 0.000000 2.430153 5.245683 6.389308 1.461130 1.541745 2.517989 0.000000 2.983221 2.381321 3.663934 3.566202 2.499806 1.394954 3.055963 0.000000 3.435919 4.151826 3.655338 3.677187 2.500055 1.394881 3.608161 2.416104 0.000000 4.272834 1.362136 2.394172 4.605947 3.781643 2.416028 4.360799 1.394980 2.789729 0.000000 4.600281 3.663817 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4.272535 6.808566 5.468829 6.623436 0.000000 2.119258 5.519852 6.208831 2.596944 1.117629 2.166240 2.171710 3.166463 2.947608 4.388195 4.242418 4.817869 4.042114 0.000000 2.894923 5.928619 6.279491 2.108150 2.186364 2.706523 1.105581 3.747086 3.049050 4.754227 4.236224 4.953362 2.686846 3.070734 0.000000 2.530275 6.873947 7.595441 2.166629 2.181098 3.494629 1.123603 4.505373 4.163566 5.774041 5.521470 6.197434 2.826733 2.648160 1.789018 0.000000 2.294187 2.661058 4.547212 5.141205 2.758098 2.181350 4.061801 1.091585 3.443900 2.165541 3.925534 3.434122 6.404956 3.362987 4.101928 4.549501 0.000000 4.134360 5.319715 4.689212 2.399261 2.740955 2.170410 2.793191 3.436922 1.095002 3.918066 2.188209 3.436480 3.396128 2.963764 2.879153 3.902444 4.339962 0.000000 3.934541 7.342799 7.374123 1.028955 2.714884 3.632910 2.087349 4.992765 3.613904 6.031710 4.960700 6.014997 2.094083 2.365007 2.982418 2.522997 5.423786 2.866082 0.000000 5.854010 4.617900 2.791456 4.900816 4.736303 3.450993 5.106528 3.931863 2.182297 3.448646 1.097854 2.177981 5.685640 5.040010 4.875891 6.224863 5.023384 2.526487 5.366560 0.000000 0.990408 5.869152 7.306759 3.857141 2.023726 3.283771 2.618581 3.677828 4.524155 5.080501 5.732008 5.954691 4.933779 2.389359 3.200809 2.249269 3.226097 4.741568 3.910895 6.682784 0.000000 5.213573 7.941892 7.558432 2.117297 4.164504 4.587811 2.776820 5.861637 4.187123 6.633640 5.222273 6.358399 1.105504 4.589031 2.518503 3.253799 6.433763 3.383895 2.985511 5.370516 5.334197 0.000000 5.113666 8.806600 8.810719 2.185080 4.269878 5.213412 2.796079 6.501738 5.170031 7.531095 6.426026 7.495966 1.117362 4.463801 3.044695 2.680515 6.854624 4.384605 2.599851 6.725305 4.899687 1.792395 0.000000 5.832865 8.815108 8.328056 2.119529 4.626432 5.221989 3.424737 6.620977 4.735164 7.443030 5.838040 7.104586 1.104182 4.620138 3.706803 3.808441 7.207330 3.720588 2.386213 5.883784 5.826280 1.783914 1.799251 0.000000 5.826982 0.993445 2.147277 7.569036 5.770520 4.402510 6.865242 3.243794 4.634220 1.958549 3.844754 2.443648 8.697608 6.285933 6.590006 7.666853 3.621919 5.713790 7.977765 4.555212 6.801566 8.433593 9.435908 9.312644 0.000000 6.988314 3.685913 0.986513 7.092713 6.261134 4.746764 6.953908 4.438030 4.005787 3.236460 2.608029 2.004767 7.971479 6.660392 6.615060 8.006785 5.376794 4.757916 7.558826 2.474696 7.944546 7.582005 8.944124 8.289528 3.109102 0.000000 1.4494508 0.4159107 0.3323245 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= 154 154 154 154 154 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 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 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= 5460 NPrTT= 27807 LenC2= 5028 LenP2D= 17151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.56D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -630.064048001751 -630.118906885009 -0.054858883258 -630.311864387239 -0.192957502230 -630.325441310670 -0.013576923431 -630.336204910845 -0.010763600175 -630.337517416852 -0.001312506007 -630.337536626538 -0.000019209686 -630.337543748898 -0.000007122360 -630.337423366799 0.000120382098 -630.337423328747 0.000000038052 -630.337423623915 -0.000000295168 -630.337423680881 -0.000000056966 -630.337423689147 -0.000000008265 -630.337423689244 -0.000000000097 -630.337423689281 -0.000000000037 -630.337423689282 -0.000000000001 -630.337423689 16 6.283265515377e+02 -3.084215189186e+03 1.020718729160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017043. IVT= 93794 IEndB= 93794 NGot= 2818572288 MDV= 2743490114 LenX= 2743490114 LenY= 2743465337 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.46522457e-01 -5.84664141e-02 1.35506717e+00 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 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014241817 -0.012622152 -0.021556343 -0.002938505 0.011555519 -0.024767613 -0.031929791 0.018946364 -0.016779971 -0.008203254 0.001103459 -0.005306757 0.007124309 0.012929087 0.005581293 0.005544426 -0.004529984 0.001192834 -0.004128694 -0.005239779 0.006039236 -0.000988748 0.001352796 -0.005379010 0.000295674 -0.003822765 0.008449657 0.012091388 -0.005313265 0.001871428 0.005793523 -0.003150102 0.003568545 0.022208435 -0.016603389 0.019665692 -0.000447148 0.009891592 0.007266799 0.001330356 0.001999055 0.014347758 -0.005443619 0.003296005 -0.002785946 0.015088032 -0.009121398 -0.005266905 0.000599122 0.001103384 -0.004306963 0.004106410 -0.003308744 0.003353707 -0.002626214 -0.003290696 0.010320185 -0.005727454 -0.000548060 0.006356678 0.015945198 -0.007625483 -0.005637997 -0.002083795 0.001293498 -0.005244028 0.015649358 -0.000179474 -0.005163194 0.000481230 0.005789383 0.004333685 -0.017731468 0.006610236 -0.000066265 -0.009766954 -0.000515086 0.009913496 0.031929791 0.009799006 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -630.355112243080 -630.355348831923 -0.000236588843 -630.355344276650 0.000004555273 -630.355351400751 -0.000007124100 -630.355397654251 -0.000046253501 -630.355397693814 -0.000000039563 -630.355397862186 -0.000000168372 -630.355397957358 -0.000000095172 -630.355397966024 -0.000000008666 -630.355397966199 -0.000000000175 -630.355397966223 -0.000000000024 -630.355397966219 0.000000000004 -630.355397966 12 6.273536704555e+02 -3.048492670169e+03 1.003582748669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017043. IVT= 93794 IEndB= 93794 NGot= 2818572288 MDV= 2743490114 LenX= 2743490114 LenY= 2743465337 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= 12246 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 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 -18.798589 -18.773506 -18.760926 -13.991346 -9.958353 -9.957819 -9.952188 -9.926661 -9.918828 -9.902937 -9.901948 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6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13236 0.85945 0.94516 0.92302 1.08990 1.29898 1.04537 0.33684 0.50357 0.33629 1.13230 0.85945 0.94799 0.90087 0.99832 1.27086 1.18608 0.21717 0.49485 0.43337 1.13226 0.85954 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0.51253 0.25479 0.51062 0.29355 0.51282 0.26420 0.47425 0.14624 0.48029 0.15097 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 O O N C C C C C C C C C H H H H H H H H H H H H H -0.470940 -0.441253 -0.489902 -0.322936 -0.166367 0.410287 -0.396909 -0.504726 -0.398698 0.198240 -0.340627 0.127911 -0.619143 0.188771 0.239670 0.175927 0.306083 0.293719 0.256763 0.215382 0.338997 0.232683 0.195832 0.222979 0.379517 0.368739 0.00000 1.13203327e+00 5.86965854e-01 1.32115519e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8773 1.4919 3.3580 4.6670 -56.1454 -76.7574 -78.7663 -8.8413 -7.4314 1.7961 14.4110 -6.2011 -8.2099 -8.8413 -7.4314 1.7961 -4.6839 10.5805 31.9348 5.4488 11.5449 27.8471 0.5231 11.0443 10.1829 -1.0695 -2618.5981 -437.2754 -684.4997 -216.7065 -208.3150 -136.8554 -194.1320 -191.0082 -186.1929 -529.9340 -529.0959 -177.6719 -10.6404 -75.8786 -83.3620 0 -630.355398 5.459E-9 4.687E-5 10.7142167,-4.6103504,-6.1038664,-6.5733106,-5.5250474,1.3353501 C01 [X(C9H13N1O3)] 1.1320333 0.5869659 1.3211552 @ 0.000019069 -0.000032421 -0.000083595 -0.000013190 -0.000014272 0.000012392 0.000028483 -0.000000884 -0.000001562 -0.000040875 0.000004455 -0.000023557 -0.000069937 -0.000137522 0.000075759 0.000039176 0.000113026 0.000026490 -0.000019903 0.000127331 0.000066475 -0.000094814 0.000044004 -0.000059980 0.000090583 -0.000161113 0.000037838 0.000032501 0.000015641 0.000017096 -0.000055593 -0.000001865 -0.000001536 -0.000041635 0.000010701 -0.000001781 -0.000006382 -0.000006388 0.000015689 0.000032650 -0.000010221 -0.000056924 -0.000015367 -0.000011105 -0.000048179 0.000030894 0.000008905 -0.000002252 0.000031108 -0.000002536 0.000033796 -0.000048301 0.000102967 -0.000031722 0.000057996 -0.000057327 0.000011902 0.000018563 -0.000013741 0.000003625 -0.000041242 0.000011565 0.000036226 0.000007881 -0.000006538 -0.000009777 0.000032616 0.000010601 0.000001929 0.000000942 0.000014103 -0.000002941 0.000011313 -0.000001410 -0.000001222 0.000013465 -0.000005956 -0.000014186 170.10119999999995 AuxInfo=1/0/N:13,9,11,8,7,6,12,10,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:26OOONCC3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s1;s5;s4s5;s6;s6;s2s8;s9;s3s10s11;s4;s5;s7;s7;s8;s9;s4;s11;s1;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000005816 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:13,9,11,8,7,6,12,10,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:26OOONCC3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s1;s5;s4s5;s6;s6;s2s8;s9;s3s10s11;s4;s5;s7;s7;s8;s9;s4;s11;s1;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6612.inp" -scrdir="/scratch/" chk=000005816-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 000005816 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 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| 0.000174 0.000059 0.076622 0.029600 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.570112e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 787.2008377837 156 364 156 49 49 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 0 170.10119999999995 AuxInfo=1/0/N:13,9,11,8,7,6,12,10,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:26OOONCC3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s1;s5;s4s5;s6;s6;s2s8;s9;s3s10s11;s4;s5;s7;s7;s8;s9;s4;s11;s1;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.907034 0.000000 6.329756 2.701440 0.000000 3.755706 6.960818 6.919886 0.000000 1.473476 4.982089 5.764800 2.507813 0.000000 2.415103 3.725602 4.237197 3.262181 1.528491 0.000000 2.477317 6.145269 6.598037 1.475038 1.555126 2.592760 0.000000 2.693037 2.431673 3.689852 4.644662 2.550737 1.416319 3.776524 0.000000 3.745161 4.224911 3.776674 3.160508 2.555524 1.418290 3.073312 2.451943 0.000000 4.093199 1.401662 2.381887 5.631936 3.843463 2.444184 4.938786 1.406174 2.823263 0.000000 4.859515 3.729585 2.511211 4.497204 3.856795 2.456231 4.434764 2.834009 1.414312 2.452114 0.000000 4.992038 2.442702 1.419166 5.568566 4.351286 2.823015 5.202742 2.446196 2.437628 1.418684 1.406525 0.000000 4.945032 8.139262 7.903142 1.475039 3.853125 4.546759 2.483733 5.899543 4.272535 6.808566 5.468829 6.623436 0.000000 2.119258 5.519852 6.208831 2.596945 1.117628 2.166239 2.171710 3.166462 2.947607 4.388196 4.242418 4.817868 4.042115 0.000000 2.894923 5.928618 6.279490 2.108151 2.186364 2.706523 1.105581 3.747085 3.049050 4.754227 4.236223 4.953362 2.686847 3.070734 0.000000 2.530276 6.873947 7.595441 2.166630 2.181098 3.494629 1.123603 4.505373 4.163566 5.774041 5.521470 6.197434 2.826733 2.648161 1.789018 0.000000 2.294186 2.661059 4.547212 5.141205 2.758098 2.181350 4.061801 1.091586 3.443900 2.165542 3.925534 3.434123 6.404956 3.362986 4.101927 4.549501 0.000000 4.134360 5.319715 4.689212 2.399261 2.740955 2.170411 2.793191 3.436922 1.095002 3.918066 2.188209 3.436480 3.396128 2.963763 2.879153 3.902444 4.339963 0.000000 3.934541 7.342799 7.374122 1.028955 2.714884 3.632910 2.087349 4.992764 3.613904 6.031711 4.960699 6.014997 2.094083 2.365008 2.982419 2.522997 5.423786 2.866082 0.000000 5.854010 4.617901 2.791456 4.900816 4.736303 3.450993 5.106528 3.931863 2.182298 3.448646 1.097855 2.177981 5.685641 5.040011 4.875891 6.224863 5.023384 2.526488 5.366561 0.000000 0.990408 5.869152 7.306759 3.857141 2.023726 3.283770 2.618581 3.677827 4.524155 5.080501 5.732008 5.954691 4.933779 2.389358 3.200809 2.249269 3.226096 4.741568 3.910895 6.682784 0.000000 5.213573 7.941892 7.558432 2.117297 4.164504 4.587811 2.776820 5.861637 4.187122 6.633641 5.222272 6.358399 1.105504 4.589031 2.518504 3.253799 6.433763 3.383895 2.985510 5.370516 5.334197 0.000000 5.113666 8.806600 8.810719 2.185080 4.269877 5.213411 2.796079 6.501737 5.170030 7.531096 6.426025 7.495966 1.117362 4.463801 3.044695 2.680515 6.854623 4.384605 2.599850 6.725304 4.899687 1.792395 0.000000 5.832865 8.815108 8.328055 2.119528 4.626432 5.221989 3.424737 6.620977 4.735163 7.443030 5.838040 7.104586 1.104182 4.620138 3.706804 3.808441 7.207330 3.720588 2.386212 5.883784 5.826280 1.783913 1.799251 0.000000 5.826982 0.993446 2.147277 7.569036 5.770520 4.402510 6.865243 3.243795 4.634220 1.958549 3.844754 2.443648 8.697609 6.285933 6.590006 7.666853 3.621920 5.713790 7.977765 4.555212 6.801565 8.433593 9.435908 9.312644 0.000000 6.988314 3.685913 0.986513 7.092712 6.261134 4.746764 6.953908 4.438030 4.005787 3.236460 2.608029 2.004767 7.971479 6.660391 6.615060 8.006785 5.376794 4.757915 7.558825 2.474696 7.944545 7.582005 8.944123 8.289527 3.109102 0.000000 C9H13NO3 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 0 170.10119999999995 AuxInfo=1/0/N:13,9,11,8,7,6,12,10,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:26OOONCC3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s1;s5;s4s5;s6;s6;s2s8;s9;s3s10s11;s4;s5;s7;s7;s8;s9;s4;s11;s1;s13;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4494506 0.4159107 0.3323245 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= 5460 NPrTT= 27807 LenC2= 5028 LenP2D= 17151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.56D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -630.108168808925 -630.155221501102 -0.047052692177 -630.332555512920 -0.177334011818 -630.347313743079 -0.014758230159 -630.354028207816 -0.006714464737 -630.355395142644 -0.001366934828 -630.355413158647 -0.000018016003 -630.355418308258 -0.000005149611 -630.355408286473 0.000010021785 -630.355408226052 0.000000060421 -630.355408480339 -0.000000254287 -630.355408538188 -0.000000057849 -630.355408545194 -0.000000007006 -630.355408545330 -0.000000000136 -630.355408545360 -0.000000000031 -630.355408545372 -0.000000000011 -630.355408545 16 6.273536754337e+02 -3.048492840825e+03 1.003582919062e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017303. IVT= 94054 IEndB= 94054 NGot= 2818572288 MDV= 2743489854 LenX= 2743489854 LenY= 2743465077 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= 12246 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= 2818571868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930961. 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= 12246 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= 6.47D-15 1.23D-09 XBig12= 2.69D+02 9.65D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.47D-15 1.23D-09 XBig12= 8.30D+01 1.73D+00. 78 vectors produced by pass 2 Test12= 6.47D-15 1.23D-09 XBig12= 2.87D-01 6.58D-02. 78 vectors produced by pass 3 Test12= 6.47D-15 1.23D-09 XBig12= 1.70D-04 1.31D-03. 47 vectors produced by pass 4 Test12= 6.47D-15 1.23D-09 XBig12= 1.89D-08 1.56D-05. 5 vectors produced by pass 5 Test12= 6.47D-15 1.23D-09 XBig12= 1.60D-12 2.58D-07. 2 vectors produced by pass 6 Test12= 6.47D-15 1.23D-09 XBig12= 6.07D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 366 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.194 3.111 123.663 -6.702 3.230 66.495 268.647 -0.038 237.722 -22.480 11.635 106.757 (Enter /mnt/data/applications/G09/g09/l716.exe) PT758.900S 2017-04-14T00:49:25.000+02:00 -18.79859 -18.77350 -18.76093 -13.99134 -9.95835 -9.95783 -9.95218 -9.92667 -9.91883 -9.90293 -9.90194 -9.88708 -9.88628 -0.97680 -0.94682 -0.93043 -0.82810 -0.76645 -0.69565 -0.66577 -0.65027 -0.60053 -0.57167 -0.55423 -0.53210 -0.49200 -0.46579 -0.46221 -0.43714 -0.41617 -0.40880 -0.39613 -0.38307 -0.37413 -0.36563 -0.36051 -0.34524 -0.33632 -0.33131 -0.31614 -0.30765 -0.30001 -0.28499 -0.27719 -0.27078 -0.22180 -0.20230 -0.17751 -0.17215 -0.02136 -0.01317 0.01906 0.04055 0.05409 0.07738 0.09519 0.10127 0.10817 0.11746 0.13024 0.14066 0.14623 0.15487 0.16112 0.16739 0.17372 0.18574 0.19031 0.20535 0.21720 0.22309 0.23100 0.24351 0.24867 0.26439 0.28143 0.28688 0.28906 0.31663 0.32662 0.33458 0.34191 0.34586 0.35212 0.35861 0.38348 0.38881 0.39396 0.41044 0.41447 0.42366 0.42884 0.43492 0.44981 0.46536 0.47809 0.49591 0.51090 0.53231 0.55412 0.55907 0.58202 0.59706 0.63205 0.64020 0.66265 0.67044 0.70999 0.71266 0.72616 0.75606 0.77156 0.79982 0.81254 0.83766 0.85379 0.87355 0.88538 0.89394 0.93263 0.94964 0.96050 0.98906 0.99163 1.01890 1.02693 1.03677 1.05455 1.06102 1.08892 1.11079 1.12915 1.14528 1.19888 1.21707 1.27649 1.32333 1.37921 1.42339 1.52377 1.70557 1.73846 1.76309 22.29223 22.51929 22.54556 22.58498 22.60018 22.63124 22.66939 22.72129 22.79693 31.48516 41.50969 41.51833 41.54143 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 O O N C C C C C C C C C H H H H H H H H H H H H H -0.470933 -0.441274 -0.489911 -0.322887 -0.166428 0.410360 -0.397108 -0.504870 -0.398694 0.198342 -0.340612 0.127875 -0.619128 0.188794 0.239724 0.175990 0.306155 0.293718 0.256761 0.215365 0.339005 0.232685 0.195847 0.222976 0.379511 0.368737 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.131928 -0.061763 -0.121174 -0.066126 0.022365 0.410360 0.018606 -0.198715 -0.104976 0.198342 -0.125247 0.127875 0.032380 0.00000 1.35556847e+00 -1.19986296e+00 -3.07004327e-01 1.58193503e+02 3.11142957e+00 1.23662687e+02 -6.70170769e+00 3.23014090e+00 6.64946711e+01 -2.7671 -0.0007 -0.0007 -0.0005 5.7404 15.3446 24.2256 64.4726 105.6005 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 22.7695 64.4448 105.5951 119.9784 160.0719 191.0306 201.3598 227.9553 255.2965 268.4160 272.1352 282.3888 322.9354 346.4018 417.2017 437.2758 466.7201 481.7075 506.0538 532.9739 570.6700 630.2067 669.7287 701.5011 727.6262 759.6927 802.1370 904.0621 907.9907 951.5777 961.9689 984.2872 987.6094 1048.1442 1073.1141 1107.0370 1123.1369 1137.5995 1144.3862 1164.2856 1179.9521 1190.1101 1228.6351 1233.0026 1269.9439 1295.7314 1307.2462 1350.5546 1377.0527 1402.3414 1435.7129 1449.1181 1465.6035 1466.6221 1472.6915 1493.4735 1499.9934 1608.1272 1631.6630 2815.9950 2882.3757 2886.8085 3019.0077 3035.0864 3079.7050 3113.9615 3143.2617 3194.3736 3443.2623 3527.2641 3562.5507 3623.2779 4.8169 3.3041 3.0556 2.2987 3.8133 2.7573 5.1816 1.8215 1.1744 1.2297 1.8480 4.3707 5.0540 6.0228 4.8786 3.0988 3.5351 1.1176 4.0686 5.9255 5.4196 4.5460 1.2776 4.5338 3.5775 5.6055 1.3705 2.5341 1.5933 2.1303 1.5122 2.4508 2.0416 3.1409 2.2721 1.3369 1.4515 1.7526 1.2823 2.9855 1.4009 1.3358 1.5379 1.4928 2.5958 1.1967 1.4434 1.4680 1.5621 6.4016 1.1480 1.2042 1.7034 1.2784 1.2709 1.0895 2.8786 7.3587 6.6906 1.0718 1.0553 1.0819 1.0762 1.0876 1.1000 1.0891 1.0958 1.0918 1.0744 1.0648 1.0659 1.0665 0.0015 0.0081 0.0201 0.0195 0.0576 0.0593 0.1238 0.0558 0.0451 0.0522 0.0806 0.2054 0.3105 0.4258 0.5003 0.3491 0.4537 0.1528 0.6139 0.9917 1.0399 1.0638 0.3376 1.3145 1.1159 1.9061 0.5195 1.2203 0.7740 1.1365 0.8245 1.3990 1.1732 2.0330 1.5416 0.9654 1.0788 1.3363 0.9895 2.3844 1.1492 1.1147 1.3678 1.3371 2.4666 1.1837 1.4533 1.5776 1.7453 7.4173 1.3942 1.4899 2.1557 1.6202 1.6241 1.4318 3.8160 11.2123 10.4948 5.0078 5.1656 5.3120 5.7790 5.9028 6.1471 6.2221 6.3788 6.5640 7.5048 7.8054 7.9708 8.2494 0.1906 1.3557 6.8570 0.5783 2.0075 0.6566 6.3286 10.3961 48.2887 250.8318 22.4931 2.3782 3.3932 11.6505 7.1989 9.4187 45.2331 132.1537 4.3072 12.3562 0.7826 11.2052 107.5218 2.7693 5.1144 51.9791 51.6146 29.1854 28.2305 10.0590 1.2582 81.4839 16.4596 45.7539 172.1131 4.6239 67.8407 18.7550 4.9086 27.9987 34.4241 71.4015 35.9986 38.2769 110.0078 2.2131 67.7360 14.7139 65.8016 7.7984 2.9966 14.8856 8.3547 4.7875 2.8941 34.4370 129.6940 37.3893 2.3974 145.3366 178.1516 64.3946 39.8845 21.5624 36.4949 14.4906 14.9032 2.7580 0.6604 74.2825 4.3170 48.0536 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.03 -0.19 0.05 -0.03 0.26 0.02 -0.01 0.00 0.00 0.01 0.09 0.01 0.00 -0.09 0.01 0.01 -0.08 -0.02 0.05 0.00 0.03 -0.01 0.07 -0.01 0.02 -0.22 0.03 -0.02 0.10 0.00 0.01 -0.20 0.02 -0.01 -0.04 -0.12 -0.03 0.23 0.05 -0.08 -0.08 -0.07 0.10 0.00 -0.03 0.06 0.00 0.04 -0.02 0.17 -0.02 0.02 -0.31 0.13 -0.02 0.12 -0.01 0.02 -0.30 0.01 0.01 -0.15 -0.26 0.01 0.18 -0.13 -0.07 0.32 -0.10 -0.06 0.29 0.05 -0.03 0.24 0.01 -0.01 -0.10 -0.01 0.06 0.08 -0.01 -0.04 -0.07 0.09 -0.06 0.07 -0.03 0.04 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