Gaussian 09 GINC-KIMIK2076 CBGUSER 000097490 EM64L-G09RevD.01 27-Jun-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 162.12379999999996 0 1 AuxInfo=1/0/N:12,13,10,11,4,6,7,3,9,8,5,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:22O1NC3CC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s4;s3;s1s5s6;s2s7;s7;s9;s10;s11s12;s4;s4;s6;s6;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22467.inp" -scrdir="/scratch/" chk=000097490.chk nprocshared=4 mem=3GB #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 000097490 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 (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 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 9 10 10 11 11 12 12 13 8 5 9 18 4 5 7 6 14 15 8 8 16 17 9 10 11 12 19 13 20 13 21 22 1.2204 1.3532 1.388 1.0112 1.4777 1.365 1.4062 1.5708 1.0943 1.0944 1.4246 1.5422 1.094 1.094 1.4074 1.4072 1.3996 1.3994 1.0862 1.398 1.0849 1.3938 1.0869 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 4 4 5 3 3 3 6 6 14 2 2 3 4 4 4 8 8 16 3 3 9 1 1 5 2 2 7 7 7 12 9 9 13 10 10 13 11 11 12 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 18 18 5 7 7 6 14 15 14 15 15 3 8 8 8 16 17 16 17 17 9 10 10 5 6 6 7 11 11 12 19 19 13 20 20 13 21 21 12 22 22 108.2131 126.5108 125.276 112.0564 139.6823 108.2613 103.2968 111.75 111.7475 110.5328 110.5312 108.909 109.6327 137.175 113.1923 105.7224 110.7824 110.7829 109.6817 109.6832 110.0956 105.923 135.0904 118.9866 128.3259 125.942 105.7321 107.9699 129.8341 122.1961 119.0909 120.8601 120.0489 117.6861 121.3998 120.9141 120.8912 119.4715 119.6373 121.1492 119.3482 119.5026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 18 18 5 5 18 18 5 5 5 7 7 7 4 4 7 7 4 4 5 5 3 3 3 14 14 14 15 15 15 2 2 3 3 4 4 16 16 17 17 3 3 10 10 3 3 9 9 2 2 7 7 7 7 19 19 9 9 20 20 10 10 21 21 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 5 9 9 9 9 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 8 3 8 7 11 7 11 6 14 15 6 14 15 2 8 2 8 9 10 9 10 8 16 17 8 16 17 8 16 17 1 6 1 6 1 5 1 5 1 5 2 11 2 11 12 19 12 19 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 22 0.0099 179.9889 -179.991 -0.012 -0.0127 -179.976 179.9882 0.0249 0.019 118.8557 -118.8146 179.9669 -61.1963 61.1333 179.9613 -0.0232 -0.0032 -179.9877 -179.9538 0.0246 -0.0046 179.9739 -0.0087 -118.764 118.7488 -119.6857 121.5589 -0.9282 119.6646 0.9092 -121.5779 0.0111 -179.9625 179.9896 0.016 -179.9778 -0.0034 -60.4941 119.4802 60.5371 -119.4885 0.0105 179.9772 -179.9721 -0.0054 -179.9664 0.0196 0.0099 179.9959 179.959 -0.0271 0.0003 -179.9859 -0.0096 179.996 -179.9957 0.0099 0.0002 -179.9995 179.9864 -0.0133 0.0045 -179.9957 179.9989 -0.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 24171 LenC2= 4405 LenP2D= 15730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.00D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00398 0.00852 0.01561 0.01735 0.01961 0.02009 0.02025 0.02044 0.02072 0.02092 0.02105 0.02108 0.02127 0.02134 0.02147 0.03812 0.04160 0.05122 0.05821 0.07719 0.08371 0.08454 0.10807 0.15133 0.16000 0.16000 0.16001 0.16021 0.21976 0.22331 0.22739 0.23453 0.24345 0.24604 0.25014 0.25150 0.26054 0.27662 0.33510 0.34271 0.34311 0.34346 0.34351 0.35149 0.35217 0.35268 0.35436 0.38131 0.40842 0.41337 0.41867 0.43948 0.45435 0.45558 0.45787 0.46308 0.46786 0.49875 0.52516 0.88753 RFO step: Lambda=-3.25168947D-05 EMin= 3.98160235D-03 1 2 3 0.00152367 0.00000398 0.00000000 0.00000599 0.00000412 0.00000412 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D59 D60 D61 D62 D63 D64 D65 2.38680 2.63397 2.65352 1.92363 2.85598 2.64133 2.72292 2.97464 2.09015 2.09015 2.76174 2.94357 2.08727 2.08726 2.74774 2.68789 2.67029 2.65829 2.07001 2.66296 2.06990 2.69914 2.07030 2.07089 1.88217 2.19607 2.20494 1.94842 2.46119 1.87357 1.79975 1.95779 1.95769 1.94298 1.94299 1.86453 1.92828 2.38470 1.97020 1.87444 1.95749 1.95747 1.90069 1.90069 1.87205 1.85150 2.35482 2.07687 2.24916 2.20205 1.83197 1.88925 2.26564 2.12829 2.07612 2.10394 2.10313 2.05072 2.12255 2.10991 2.11351 2.08933 2.08034 2.12086 2.08122 2.08111 0.00000 3.14134 3.14155 -0.00029 0.00002 -3.14151 -3.14154 0.00012 0.00008 2.09238 -2.09219 3.14136 -1.04952 1.04910 3.14138 -0.00003 -0.00001 -3.14142 -3.14128 0.00022 0.00002 3.14151 -0.00009 -2.08771 2.08751 -2.10256 2.09301 -0.01495 2.10226 0.01465 -2.09332 0.00021 -3.14138 3.14156 -0.00003 -3.14151 0.00008 -1.01798 2.12361 1.01817 -2.12342 -0.00002 3.14151 -3.14154 0.00000 -3.14150 0.00013 -0.00001 -3.14157 3.14153 -0.00010 0.00002 3.14157 0.00002 -3.14159 3.14157 -0.00004 -0.00001 3.14159 -3.14157 0.00003 0.00000 3.14158 -3.14158 0.00001 0.00183 0.00048 -0.00126 0.00003 0.00042 -0.00031 -0.00067 -0.00160 0.00009 0.00009 -0.00103 -0.00086 0.00020 0.00020 0.00013 -0.00023 -0.00012 -0.00051 -0.00001 -0.00044 -0.00005 0.00012 -0.00014 -0.00012 -0.00033 -0.00029 0.00061 -0.00032 0.00048 -0.00016 -0.00001 -0.00007 -0.00007 0.00017 0.00017 -0.00017 0.00016 -0.00005 -0.00011 0.00019 0.00011 0.00011 -0.00007 -0.00007 -0.00027 0.00000 -0.00009 0.00010 -0.00037 0.00011 0.00027 0.00033 -0.00007 -0.00026 0.00006 -0.00019 0.00013 0.00012 -0.00010 -0.00002 -0.00007 0.00025 -0.00017 0.00005 0.00011 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00016 0.00000 0.00016 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00010 0.00001 -0.00009 0.00010 -0.00001 -0.00010 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 0.00020 -0.00020 -0.00020 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 0.00336 0.00170 -0.00054 0.00000 0.00151 -0.00024 0.00117 -0.00364 0.00058 0.00057 0.00070 -0.00238 0.00104 0.00104 0.00043 -0.00030 -0.00013 -0.00074 0.00019 -0.00049 0.00023 0.00029 0.00031 0.00033 0.00099 -0.00316 0.00217 -0.00276 0.00174 0.00101 0.00157 -0.00075 -0.00075 0.00152 0.00153 -0.00285 -0.00141 0.00030 0.00111 0.00061 0.00307 0.00307 -0.00063 -0.00066 -0.00553 -0.00052 0.00079 -0.00028 0.00042 0.00011 -0.00053 -0.00008 0.00077 -0.00069 0.00088 -0.00155 0.00067 0.00082 -0.00037 -0.00045 -0.00048 0.00211 -0.00163 -0.00025 0.00136 -0.00111 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00009 0.00004 -0.00005 -0.00005 0.00233 -0.00244 0.00008 0.00246 -0.00231 0.00006 0.00005 -0.00003 -0.00003 -0.00009 -0.00003 0.00003 0.00008 0.00003 -0.00137 0.00140 -0.00075 -0.00216 0.00062 0.00082 -0.00059 0.00219 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00367 0.00368 -0.00369 -0.00368 -0.00002 0.00006 -0.00007 0.00002 -0.00009 -0.00005 -0.00003 0.00001 0.00010 0.00006 0.00000 -0.00004 0.00003 0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00004 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00042 0.00038 -0.00286 0.00016 0.00100 -0.00001 -0.00248 -0.00543 0.00004 0.00005 -0.00330 -0.00225 0.00008 0.00009 0.00051 -0.00028 -0.00009 -0.00083 -0.00008 -0.00075 -0.00023 0.00048 -0.00064 -0.00059 -0.00255 -0.00047 0.00303 0.00043 0.00125 -0.00168 -0.00104 -0.00044 -0.00039 0.00153 0.00152 -0.00105 0.00232 -0.00065 -0.00167 0.00125 -0.00003 -0.00002 0.00067 0.00067 -0.00247 0.00023 -0.00102 0.00079 -0.00186 0.00083 0.00103 0.00168 -0.00089 -0.00078 -0.00036 -0.00035 0.00071 0.00003 -0.00033 0.00030 -0.00015 0.00040 -0.00025 0.00047 -0.00005 -0.00042 0.00002 0.00010 -0.00001 0.00007 -0.00006 -0.00003 -0.00004 -0.00001 -0.00001 0.00096 -0.00099 0.00005 0.00102 -0.00093 0.00007 0.00001 0.00003 -0.00003 -0.00012 -0.00005 -0.00006 0.00001 0.00000 -0.00161 0.00163 0.00038 -0.00124 0.00200 -0.00031 -0.00193 0.00131 -0.00007 -0.00009 0.00001 -0.00001 -0.00001 0.00000 0.00108 0.00110 -0.00112 -0.00111 0.00008 0.00005 0.00002 -0.00001 -0.00003 -0.00010 0.00005 -0.00002 -0.00006 0.00002 -0.00004 0.00005 -0.00006 -0.00003 0.00001 0.00005 0.00003 0.00003 -0.00006 -0.00006 0.00002 0.00002 -0.00002 -0.00001 0.00379 0.00208 -0.00340 0.00016 0.00251 -0.00026 -0.00131 -0.00907 0.00062 0.00062 -0.00260 -0.00463 0.00112 0.00113 0.00095 -0.00058 -0.00022 -0.00158 0.00011 -0.00124 0.00000 0.00077 -0.00033 -0.00026 -0.00157 -0.00363 0.00520 -0.00233 0.00299 -0.00066 0.00053 -0.00121 -0.00115 0.00305 0.00304 -0.00391 0.00092 -0.00035 -0.00056 0.00186 0.00303 0.00305 0.00001 -0.00001 -0.00801 -0.00028 -0.00023 0.00052 -0.00145 0.00094 0.00050 0.00160 -0.00012 -0.00147 0.00051 -0.00190 0.00138 0.00085 -0.00070 -0.00015 -0.00063 0.00252 -0.00188 0.00022 0.00131 -0.00153 0.00003 0.00012 -0.00002 0.00006 -0.00005 -0.00012 0.00000 -0.00007 -0.00005 0.00329 -0.00342 0.00013 0.00347 -0.00324 0.00012 0.00006 0.00000 -0.00006 -0.00021 -0.00008 -0.00004 0.00009 0.00003 -0.00299 0.00304 -0.00038 -0.00341 0.00263 0.00051 -0.00252 0.00351 -0.00010 -0.00012 -0.00001 -0.00003 -0.00003 0.00000 0.00475 0.00477 -0.00480 -0.00478 0.00005 0.00012 -0.00005 0.00001 -0.00012 -0.00015 0.00003 -0.00001 0.00004 0.00009 -0.00004 0.00001 -0.00004 -0.00002 0.00000 0.00002 0.00003 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 2.39059 2.63605 2.65011 1.92380 2.85849 2.64107 2.72162 2.96557 2.09077 2.09078 2.75914 2.93895 2.08839 2.08839 2.74869 2.68731 2.67008 2.65671 2.07012 2.66171 2.06990 2.69991 2.06998 2.07063 1.88061 2.19244 2.21014 1.94609 2.46418 1.87291 1.80028 1.95658 1.95654 1.94603 1.94603 1.86062 1.92919 2.38435 1.96964 1.87629 1.96052 1.96051 1.90070 1.90068 1.86404 1.85122 2.35459 2.07738 2.24771 2.20300 1.83247 1.89085 2.26552 2.12681 2.07663 2.10204 2.10451 2.05158 2.12185 2.10976 2.11288 2.09185 2.07846 2.12109 2.08252 2.07958 0.00003 3.14146 3.14153 -0.00023 -0.00004 3.14155 -3.14154 0.00006 0.00002 2.09567 -2.09561 3.14149 -1.04605 1.04586 3.14150 0.00003 0.00000 -3.14148 -3.14149 0.00014 -0.00002 -3.14158 -0.00006 -2.09070 2.09055 -2.10294 2.08961 -0.01233 2.10277 0.01213 -2.08980 0.00012 -3.14150 3.14155 -0.00007 -3.14154 0.00008 -1.01323 2.12838 1.01337 -2.12821 0.00003 -3.14156 -3.14159 0.00001 3.14157 -0.00002 0.00001 -3.14157 3.14157 -0.00001 -0.00002 3.14158 -0.00002 3.14158 3.14157 -0.00002 0.00002 -3.14157 -3.14159 0.00001 0.00000 3.14159 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001828 0.000316 0.006199 0.001525 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.074137e-05 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 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 9 10 10 11 11 12 12 13 8 5 9 18 4 5 7 6 14 15 8 8 16 17 9 10 11 12 19 13 20 13 21 22 1.263 1.3938 1.4042 1.0179 1.5113 1.3977 1.4409 1.5741 1.1061 1.1061 1.4614 1.5577 1.1045 1.1045 1.454 1.4224 1.4131 1.4067 1.0954 1.4092 1.0953 1.4283 1.0956 1.0959 -DE/DX = 0.0018|-DE/DX = 0.0005|-DE/DX = -0.0013|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0016|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.001|-DE/DX = -0.0009|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 5 9 4 4 5 3 3 3 6 6 14 2 2 3 4 4 4 8 8 16 3 3 9 1 1 5 2 2 7 7 7 12 9 9 13 10 10 13 11 11 12 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 18 18 5 7 7 6 14 15 14 15 15 3 8 8 8 16 17 16 17 17 9 10 10 5 6 6 7 11 11 12 19 19 13 20 20 13 21 21 12 22 22 107.8406 125.8255 126.3339 111.6363 141.0159 107.3477 103.1178 112.1731 112.1676 111.3246 111.325 106.8299 110.4822 136.6335 112.8843 107.3973 112.1557 112.1545 108.9012 108.9015 107.2605 106.0832 134.921 118.9958 128.8675 126.1683 104.9642 108.2463 129.8118 121.9419 118.9527 120.5468 120.5005 117.4979 121.6132 120.8889 121.0954 119.7098 119.1948 121.5164 119.2449 119.2387 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 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 9 9 18 18 5 5 18 18 5 5 5 7 7 7 4 4 7 7 4 4 5 5 3 3 3 14 14 14 15 15 15 2 2 3 3 4 4 16 16 17 17 3 3 10 10 3 3 9 9 2 2 7 7 7 7 19 19 9 9 20 20 10 10 21 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 5 9 9 9 9 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 8 3 8 7 11 7 11 6 14 15 6 14 15 2 8 2 8 9 10 9 10 8 16 17 8 16 17 8 16 17 1 6 1 6 1 5 1 5 1 5 2 11 2 11 12 19 12 19 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 -0.0003 179.9857 179.9976 -0.0165 0.0009 180.0047 -179.9969 0.0069 0.0043 119.8844 -119.8734 179.9867 -60.1332 60.1089 179.9879 -0.0016 -0.0005 -179.99 -179.9818 0.0127 0.001 -180.0045 -0.0053 -119.6167 119.6057 -120.4676 119.9209 -0.8566 120.4508 0.8393 -119.9382 0.0122 -179.9876 179.9979 -0.0019 -179.9954 0.0045 -58.3262 121.6736 58.3369 -121.6632 -0.0012 -180.0046 -179.9968 -0.0002 180.0053 0.0075 -0.0007 -179.9985 179.9966 -0.0056 0.0009 179.9987 0.0009 180.0002 179.9987 -0.002 -0.0006 -180.0004 -179.9985 0.0017 -0.0003 179.9995 180.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 AuxInfo=1/0/N:12,13,10,11,4,6,7,3,9,8,5,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:22O1NC3CC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s4;s3;s1s5s6;s2s7;s7;s9;s10;s11s12;s4;s4;s6;s6;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.174162 0.000000 3.505205 2.221591 0.000000 3.668159 3.553787 1.477676 0.000000 2.382324 1.353186 1.364978 2.358291 0.000000 2.465191 3.717382 2.391385 1.570821 2.366265 0.000000 4.620362 2.261086 1.406197 2.707321 2.245766 3.797536 0.000000 1.220437 2.586216 2.329029 2.481647 1.424633 1.542154 3.549152 0.000000 4.445373 1.387998 2.245867 3.722099 2.220751 4.404545 1.407358 3.639963 0.000000 5.999613 3.584258 2.600133 3.529720 3.640736 4.891099 1.407249 4.886766 2.424979 0.000000 5.696822 2.524703 3.588905 5.046553 3.591743 5.803511 2.457334 4.993598 1.399584 2.835423 0.000000 6.967612 4.140033 3.796965 4.887111 4.589333 6.166934 2.419395 5.950763 2.769641 1.399368 2.431664 0.000000 6.839262 3.733698 4.172220 5.500661 4.568013 6.542174 2.799381 5.991936 2.394021 2.429781 1.397977 1.393842 0.000000 4.358253 4.210000 2.139979 1.094328 3.100702 2.207007 3.115123 3.223286 4.236190 3.681574 5.480734 5.044828 5.790765 0.000000 4.358015 4.209496 2.140034 1.094440 3.100503 2.207071 3.114856 3.223206 4.235726 3.681159 5.480010 5.044094 5.789933 1.780900 0.000000 2.817054 4.403697 3.132821 2.209948 3.099592 1.094017 4.496244 2.170611 5.109774 5.531024 6.491759 6.815610 7.218071 2.946604 2.342896 0.000000 2.817327 4.404039 3.132736 2.209974 3.099684 1.094042 4.496357 2.170650 5.110037 5.531252 6.492238 6.816080 7.218628 2.342905 2.946800 1.793400 0.000000 3.211905 1.011211 3.198115 4.449711 2.117058 4.363910 3.236298 3.003741 2.137812 4.501708 2.879320 4.883050 4.235425 5.116862 5.116245 4.992226 4.992699 0.000000 6.466110 4.435564 2.960931 3.443289 4.215157 4.961556 2.174480 5.282292 3.418229 1.086216 3.921535 2.158787 3.410815 3.407948 3.407711 5.533408 5.533547 5.404653 0.000000 5.948341 2.857335 4.414611 5.892093 4.127508 6.457093 3.442507 5.442323 2.172075 3.920284 1.084863 3.416500 2.165547 6.373125 6.372304 7.130556 7.131138 2.824381 5.006377 0.000000 8.005193 5.225608 4.725790 5.664673 5.622896 7.043860 3.404474 6.953618 3.856505 2.153182 3.410357 1.086900 2.149994 5.716067 5.715303 7.662932 7.663443 5.965750 2.478032 4.306713 0.000000 7.808052 4.653394 5.256882 6.586330 5.593130 7.620512 3.886533 7.017048 3.383078 3.408862 2.150864 2.148809 1.087211 6.854858 6.853927 8.290600 8.291253 5.014905 4.299183 2.488244 2.466734 0.000000 2.1350835 0.5680907 0.4512820 -9.91222 -9.90976 -9.90936 -9.90923 -9.90782 -9.90686 -9.90350 -9.90113 -0.96399 -0.92704 -0.78405 -0.78047 -0.71047 -0.68574 -0.65708 -0.62051 -0.58960 -0.55477 -0.52631 -0.51615 -0.47439 -0.44808 -0.43906 -0.40870 -0.40739 -0.39625 -0.39068 -0.38749 -0.35835 -0.35101 -0.34857 -0.33369 -0.32006 -0.31935 -0.30389 -0.30114 -0.25616 -0.21897 -0.19576 -0.19321 -0.08252 -0.02910 -0.00664 0.05750 0.06366 0.07951 0.08814 0.11015 0.11548 0.12281 0.13002 0.13572 0.14822 0.15850 0.17202 0.19214 0.19865 0.20696 0.21247 0.22610 0.23472 0.25088 0.25224 0.26287 0.26495 0.27238 0.28040 0.28617 0.29910 0.32033 0.32580 0.33636 0.34303 0.34749 0.35826 0.36658 0.37291 0.37494 0.37906 0.38570 0.39718 0.40331 0.41084 0.41561 0.44060 0.46880 0.47224 0.49518 0.49559 0.50787 0.52931 0.53791 0.54359 0.56401 0.60118 0.60364 0.61033 0.61607 0.63064 0.65725 0.69897 0.73699 0.74206 0.80017 0.80053 0.82363 0.85461 0.89676 0.90228 0.91914 0.93083 0.94301 0.95903 0.99234 1.00133 1.00540 1.06772 1.07931 1.09750 1.12957 1.14867 1.16839 1.19431 1.20244 1.22447 1.29276 1.45853 1.46811 1.47504 1.71026 22.28176 22.46737 22.53417 22.57494 22.58760 22.60139 22.67112 22.67641 22.69930 22.77129 22.83341 31.50792 41.57192 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 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 -18.74249 -14.04941 -9.97848 -9.94729 -9.92878 -9.91222 -9.90976 -9.90936 -9.90923 -9.90782 -9.90686 -9.90350 -9.90113 -0.96399 -0.92704 -0.78405 -0.78047 -0.71047 -0.68574 -0.65708 -0.62051 -0.58960 -0.55477 -0.52631 -0.51615 -0.47439 -0.44808 -0.43906 -0.40870 -0.40739 -0.39625 -0.39068 -0.38749 -0.35835 -0.35101 -0.34857 -0.33369 -0.32006 -0.31935 -0.30389 -0.30114 -0.25616 -0.21897 -0.19576 -0.19321 -0.08252 -0.02910 -0.00664 0.05750 0.06366 0.07951 0.08814 0.11015 0.11548 0.12281 0.13002 0.13572 0.14822 0.15850 0.17202 0.19214 0.19865 0.20696 0.21247 0.22610 0.23472 0.25088 0.25224 0.26287 0.26495 0.27238 0.28040 0.28617 0.29910 0.32033 0.32580 0.33636 0.34303 0.34749 0.35826 0.36658 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13244 0.85923 0.97208 0.84621 1.23172 1.19030 0.98171 0.33284 0.30188 0.34716 1.15903 0.83117 0.82600 0.70494 0.98026 1.01200 1.16760 0.09119 0.16330 0.44611 1.17425 0.81374 0.75357 0.36693 0.92855 0.92310 0.79213 -0.12962 -0.00256 0.23317 1.17420 0.81422 0.72229 0.63492 0.85129 0.91224 0.93961 0.07951 0.16395 0.23297 1.17419 0.81386 0.76031 0.27264 0.93148 0.88408 0.85177 0.03616 0.10604 0.22148 1.17426 0.81417 0.72716 0.63252 0.88960 0.85537 0.93754 0.12054 0.09371 0.25790 1.17420 0.81379 0.75176 0.39851 0.93681 0.91599 0.82437 -0.07380 -0.12726 0.20778 1.17452 0.81381 0.79218 0.25006 0.90706 0.90567 0.70623 0.14189 0.06905 0.16230 1.17430 0.81385 0.76422 0.28129 0.87704 0.91633 0.82198 -0.07527 -0.02211 0.20161 1.17435 0.81401 0.75108 0.54901 0.92019 0.94691 0.75913 0.06128 0.19528 0.24099 1.17429 0.81413 0.74628 0.52492 0.91191 0.94456 0.79431 0.02781 0.18366 0.25241 1.17436 0.81414 0.75309 0.51208 0.93340 0.92492 0.77416 0.09492 0.01739 0.25150 1.17438 0.81413 0.75643 0.51560 0.93938 0.92391 0.76041 0.10545 -0.02034 0.24348 0.51615 0.24030 0.51610 0.24036 0.51274 0.23641 0.51273 0.23642 0.49223 0.18742 0.51984 0.23710 0.51934 0.23877 0.51958 0.24908 0.51936 0.24823 2.7433 1.2381 -0.0012 3.0097 -81.5402 -65.5823 -77.1381 -10.3475 -0.0048 0.0000 -6.7866 9.1712 -2.3846 -10.3475 -0.0048 0.0000 78.2073 -18.7210 0.0044 17.1017 33.6770 -0.0033 -14.0303 -0.7055 -0.0007 0.0056 -2444.4005 -624.3293 -94.1842 -110.6872 -0.1098 9.1042 0.0173 0.0166 -0.0043 -525.3839 -427.5013 -134.5611 -0.0073 -0.0184 2.9935 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:12,13,10,11,4,6,7,3,9,8,5,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:22O1NC3CC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s4;s3;s1s5s6;s2s7;s7;s9;s10;s11s12;s4;s4;s6;s6;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.267428 0.000000 3.603388 2.293439 0.000000 3.748694 3.648826 1.511321 0.000000 2.459218 1.393839 1.397731 2.407385 0.000000 2.518686 3.786558 2.416975 1.574113 2.395373 0.000000 4.738527 2.316141 1.440909 2.783131 2.287116 3.857864 0.000000 1.263041 2.653367 2.382896 2.523969 1.461449 1.557672 3.625938 0.000000 4.552448 1.404181 2.313288 3.824142 2.261364 4.478869 1.454042 3.715938 0.000000 6.133645 3.649272 2.644580 3.620511 3.697710 4.968725 1.422372 4.979520 2.478401 0.000000 5.816589 2.551330 3.665961 5.161396 3.647518 5.891205 2.506995 5.083739 1.413058 2.891471 0.000000 7.100391 4.193549 3.848019 4.983477 4.645553 6.247127 2.437036 6.043935 2.808479 1.406705 2.475920 0.000000 6.964975 3.768324 4.238896 5.611926 4.623170 6.629090 2.833015 6.084179 2.412735 2.468664 1.409176 1.428321 0.000000 4.456113 4.323276 2.183854 1.106061 3.168125 2.228786 3.200203 3.284485 4.354873 3.779257 5.612489 5.150722 5.916894 0.000000 4.455973 4.323042 2.183787 1.106062 3.168001 2.228791 3.200011 3.284370 4.354601 3.779047 5.612146 5.150432 5.916546 1.776276 0.000000 2.844803 4.488176 3.185456 2.238127 3.145141 1.104533 4.585877 2.181973 5.207852 5.641905 6.604198 6.928828 7.334679 2.980846 2.392947 0.000000 2.844866 4.488182 3.185364 2.238110 3.145070 1.104532 4.585857 2.181975 5.207879 5.641922 6.604281 6.928896 7.334774 2.392920 2.980929 1.778755 0.000000 3.284241 1.017944 3.271273 4.539399 2.154056 4.424303 3.302799 3.057296 2.168344 4.580597 2.924108 4.955750 4.288938 5.227253 5.227017 5.062171 5.062183 0.000000 6.600700 4.508560 2.997560 3.526687 4.273742 5.038389 2.192442 5.374645 3.480012 1.095402 3.986820 2.177817 3.462279 3.494544 3.494450 5.645688 5.645668 5.489051 0.000000 6.073569 2.889951 4.506000 6.017321 4.195728 6.555505 3.506099 5.541849 2.195256 3.986775 1.095342 3.470387 2.184118 6.516173 6.515817 7.250196 7.250290 2.875623 5.082090 0.000000 8.149464 5.288428 4.786453 5.772689 5.690326 7.137429 3.432679 7.058606 3.903732 2.169482 3.455737 1.095557 2.183325 5.832250 5.831970 7.791525 7.791603 6.046016 2.505650 4.359265 0.000000 7.942462 4.695459 5.332848 6.705962 5.658415 7.716517 3.928641 7.118835 3.409797 3.450483 2.166931 2.184060 1.095868 6.988988 6.988615 8.416179 8.416298 5.076820 4.353134 2.506929 2.497988 0.000000 2.0454771 0.5486447 0.4349802 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 4656 NPrTT= 24171 LenC2= 4385 LenP2D= 15601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.48D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -553.601781513632 -553.620363059131 -0.018581545499 -553.759020130634 -0.138657071503 -553.782656172189 -0.023636041556 -553.814969203949 -0.032313031759 -553.819753800470 -0.004784596521 -553.820365109659 -0.000611309189 -553.820405393871 -0.000040284212 -553.820409809907 -0.000004416036 -553.820485759392 -0.000075949485 -553.820485878824 -0.000000119432 -553.820485928945 -0.000000050121 -553.820486025575 -0.000000096630 -553.820486045683 -0.000000020107 -553.820486047071 -0.000000001389 -553.820486047086 -0.000000000014 -553.820486047094 -0.000000000009 -553.820486047 17 5.521052204417e+02 -2.749473099424e+03 9.137249874231e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07928861e+00 4.87121654e-01 -4.62937538e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.045136038 -0.050974964 -0.000003211 0.014319911 -0.035548327 0.000030529 -0.003050309 0.025596120 -0.000016462 -0.013991372 0.006030916 -0.000032464 -0.005832185 -0.000362612 0.000014222 0.013366843 0.005636357 0.000032200 0.012435528 0.022346655 0.000013897 0.012922598 0.037990955 -0.000040788 0.007860175 -0.024821979 -0.000043959 0.005073587 0.007782559 -0.000012313 0.002205689 -0.007177776 -0.000003441 -0.001957476 0.023189570 0.000019667 0.006179465 -0.020422200 0.000003483 0.001040810 0.007584826 0.003722712 0.001042650 0.007533410 -0.003670797 -0.007027974 0.000751713 -0.002701846 -0.007020252 0.000755245 0.002685316 -0.002235050 -0.005866716 0.000003905 -0.001260215 0.006223392 0.000003465 0.001287834 -0.007121998 0.000004354 0.004621541 0.003483525 -0.000003756 0.005154239 -0.002608670 -0.000004713 0.050974964 0.013362374 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -553.833171060645 -553.833236319205 -0.000065258560 -553.833214798326 0.000021520879 -553.833243325657 -0.000028527331 -553.833244775726 -0.000001450069 -553.833305655449 -0.000060879723 -553.833305671224 -0.000000015775 -553.833305782394 -0.000000111170 -553.833305898462 -0.000000116068 -553.833305918889 -0.000000020428 -553.833305919721 -0.000000000832 -553.833305919744 -0.000000000023 -553.833305919774 -0.000000000030 -553.833305920 13 5.510919650034e+02 -2.722108817058e+03 9.006692581460e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 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 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 -18.745445 -14.054458 -9.985741 -9.956152 -9.939960 -9.920466 -9.919654 -9.918016 -9.917802 -9.915724 -9.915351 -9.909740 -9.908981 -0.940306 -0.909536 -0.775177 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13253 0.85915 0.97598 0.86464 1.21295 1.17310 0.98162 0.34384 0.31790 0.35986 1.15909 0.83117 0.82335 0.73184 0.96613 1.00025 1.16245 0.11641 0.17609 0.45356 1.17434 0.81382 0.75040 0.42931 0.91089 0.90570 0.77956 -0.13196 -0.00798 0.23979 1.17425 0.81424 0.72106 0.65823 0.83999 0.90144 0.93496 0.08374 0.16644 0.22175 1.17430 0.81395 0.75731 0.33021 0.90697 0.86176 0.84051 0.00388 0.08113 0.23161 1.17429 0.81419 0.72567 0.64844 0.88721 0.84474 0.93333 0.12195 0.09489 0.25274 1.17429 0.81386 0.74834 0.45717 0.91837 0.89498 0.81588 -0.08144 -0.12722 0.21825 1.17462 0.81386 0.78987 0.30071 0.88652 0.89057 0.68996 0.12881 0.06767 0.17602 1.17437 0.81392 0.76263 0.32299 0.86605 0.89915 0.81231 -0.07877 -0.03280 0.20618 1.17438 0.81403 0.75109 0.55827 0.91296 0.94045 0.75743 0.06153 0.18333 0.24466 1.17433 0.81415 0.74621 0.53523 0.90279 0.93819 0.79221 0.02973 0.17070 0.25659 1.17440 0.81417 0.75268 0.52688 0.92726 0.91091 0.76972 0.09377 0.02187 0.25604 1.17443 0.81417 0.75625 0.53213 0.93250 0.91033 0.75366 0.10336 -0.01675 0.24813 0.51095 0.24817 0.51095 0.24816 0.50811 0.24258 0.50811 0.24257 0.48809 0.18994 0.51524 0.24515 0.51420 0.24733 0.51553 0.25887 0.51540 0.25833 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 O N C C C C C C C C C C C H H H H H H H H H -0.221572 -0.420347 0.136106 -0.516099 -0.001632 -0.497451 0.167519 0.081376 0.253960 -0.398141 -0.360129 -0.247692 -0.208207 0.240879 0.240884 0.249310 0.249318 0.321971 0.239610 0.238474 0.225594 0.226268 0.00000 1.12371031e+00 5.63028953e-01 -3.71807432e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8562 1.4311 -0.0001 3.1946 -81.7500 -65.0251 -78.0613 -11.1939 -0.0015 -0.0010 -6.8045 9.9204 -3.1158 -11.1939 -0.0015 -0.0010 81.9121 -17.2370 0.0338 17.6587 36.8435 0.0111 -14.1272 -0.3963 0.0117 0.0032 -2531.9414 -642.5079 -96.0955 -123.0993 -0.0385 7.4645 0.0068 0.0147 0.0029 -543.2025 -445.7223 -140.2516 -0.0064 -0.0065 3.7307 0 -553.8333059 7.72E-9 7.813E-4 -5.0589887,7.3755459,-2.3165572,-8.3223593,-0.0011435,-0.0007498 C01 [X(C11H9N1O1)] 1.1237103 0.563029 -0.0000372 @ -0.001057876 -0.001504639 -0.000000944 0.002078178 -0.000356134 0.000003330 0.001098789 -0.000135308 -0.000003804 -0.002480351 -0.001024022 0.000001490 -0.001132653 0.000456276 -0.000004813 0.002715162 -0.000344014 -0.000000651 -0.000302277 0.000149501 -0.000003587 0.001802703 0.002531284 0.000004270 -0.001530446 -0.000453318 -0.000000792 0.000413249 -0.000427160 0.000004080 0.000288666 0.000475661 0.000005017 -0.000409148 0.000660992 -0.000001088 -0.000265065 -0.000617723 -0.000000168 0.000222695 0.000207909 -0.000064826 0.000219557 0.000209988 0.000065170 -0.000472915 0.000089783 0.000106853 -0.000474287 0.000088962 -0.000105849 -0.000464022 0.000052368 -0.000001087 -0.000154589 -0.000029966 -0.000001511 -0.000041591 0.000044419 -0.000001388 0.000008599 -0.000243255 0.000000295 -0.000062378 0.000168395 0.000000003 162.12379999999996 AuxInfo=1/0/N:12,13,10,11,4,6,7,3,9,8,5,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:22O1NC3CC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s4;s3;s1s5s6;s2s7;s7;s9;s10;s11s12;s4;s4;s6;s6;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000097490 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C11H9NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:12,13,10,11,4,6,7,3,9,8,5,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:22O1NC3CC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s4;s3;s1s5s6;s2s7;s7;s9;s10;s11s12;s4;s4;s6;s6;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30523.inp" -scrdir="/scratch/" chk=000097490-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000097490 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 (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| 0.002678 0.000780 0.007967 0.002442 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.196008e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 716.5142804244 148 348 148 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:12,13,10,11,4,6,7,3,9,8,5,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:22O1NC3CC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s4;s3;s1s5s6;s2s7;s7;s9;s10;s11s12;s4;s4;s6;s6;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.267428 0.000000 3.603389 2.293439 0.000000 3.748694 3.648826 1.511322 0.000000 2.459219 1.393838 1.397731 2.407385 0.000000 2.518685 3.786558 2.416976 1.574114 2.395373 0.000000 4.738527 2.316141 1.440908 2.783131 2.287116 3.857864 0.000000 1.263041 2.653367 2.382897 2.523970 1.461450 1.557672 3.625938 0.000000 4.552447 1.404181 2.313287 3.824142 2.261363 4.478869 1.454042 3.715937 0.000000 6.133646 3.649272 2.644581 3.620512 3.697710 4.968726 1.422373 4.979520 2.478402 0.000000 5.816589 2.551330 3.665960 5.161396 3.647517 5.891205 2.506995 5.083739 1.413058 2.891471 0.000000 7.100391 4.193550 3.848018 4.983477 4.645553 6.247127 2.437035 6.043935 2.808479 1.406704 2.475920 0.000000 6.964975 3.768325 4.238896 5.611926 4.623170 6.629090 2.833016 6.084179 2.412735 2.468665 1.409175 1.428321 0.000000 4.456112 4.323276 2.183854 1.106061 3.168125 2.228786 3.200203 3.284485 4.354873 3.779258 5.612489 5.150722 5.916894 0.000000 4.455973 4.323042 2.183787 1.106062 3.168002 2.228791 3.200011 3.284370 4.354601 3.779047 5.612146 5.150431 5.916547 1.776276 0.000000 2.844803 4.488175 3.185456 2.238127 3.145141 1.104533 4.585876 2.181973 5.207852 5.641905 6.604197 6.928827 7.334678 2.980846 2.392947 0.000000 2.844865 4.488182 3.185365 2.238110 3.145070 1.104532 4.585857 2.181976 5.207879 5.641923 6.604281 6.928896 7.334774 2.392919 2.980928 1.778755 0.000000 3.284242 1.017944 3.271273 4.539399 2.154056 4.424304 3.302799 3.057296 2.168344 4.580598 2.924108 4.955750 4.288938 5.227254 5.227018 5.062171 5.062184 0.000000 6.600700 4.508561 2.997559 3.526687 4.273742 5.038390 2.192442 5.374645 3.480013 1.095402 3.986820 2.177816 3.462279 3.494545 3.494450 5.645688 5.645668 5.489051 0.000000 6.073569 2.889951 4.505999 6.017321 4.195727 6.555505 3.506099 5.541848 2.195255 3.986774 1.095342 3.470387 2.184117 6.516172 6.515817 7.250195 7.250290 2.875623 5.082090 0.000000 8.149464 5.288429 4.786452 5.772689 5.690326 7.137429 3.432678 7.058606 3.903732 2.169481 3.455737 1.095557 2.183326 5.832250 5.831970 7.791524 7.791602 6.046016 2.505649 4.359265 0.000000 7.942463 4.695460 5.332848 6.705962 5.658415 7.716517 3.928641 7.118835 3.409797 3.450483 2.166931 2.184061 1.095868 6.988989 6.988615 8.416178 8.416298 5.076820 4.353134 2.506929 2.497988 0.000000 C11H9NO 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 0 162.12379999999996 AuxInfo=1/0/N:12,13,10,11,4,6,7,3,9,8,5,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:22O1NC3CC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s4;s3;s1s5s6;s2s7;s7;s9;s10;s11s12;s4;s4;s6;s6;s2;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.0454772 0.5486447 0.4349802 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= 4656 NPrTT= 24171 LenC2= 4385 LenP2D= 15601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.48D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -553.625748484061 -553.604227002946 0.021521481115 -553.761827094311 -0.157600091364 -553.788215638808 -0.026388544498 -553.825762765312 -0.037547126504 -553.832389629615 -0.006626864303 -553.833170721063 -0.000781091448 -553.833221583668 -0.000050862604 -553.833229624674 -0.000008041006 -553.833308482181 -0.000078857507 -553.833308529390 -0.000000047209 -553.833308689834 -0.000000160444 -553.833308751005 -0.000000061171 -553.833308770194 -0.000000019188 -553.833308772333 -0.000000002139 -553.833308772380 -0.000000000047 -553.833308772396 -0.000000000016 -553.833308772 17 5.510919636451e+02 -2.722108802137e+03 9.006692492955e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 402653184 MDV= 341775008 LenX= 341775008 LenY= 341752663 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452381. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.72D-15 1.45D-09 XBig12= 6.60D+02 1.72D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.72D-15 1.45D-09 XBig12= 1.37D+02 2.09D+00. 66 vectors produced by pass 2 Test12= 6.72D-15 1.45D-09 XBig12= 6.80D-01 1.14D-01. 66 vectors produced by pass 3 Test12= 6.72D-15 1.45D-09 XBig12= 4.63D-04 3.00D-03. 49 vectors produced by pass 4 Test12= 6.72D-15 1.45D-09 XBig12= 5.80D-08 2.99D-05. 11 vectors produced by pass 5 Test12= 6.72D-15 1.45D-09 XBig12= 6.03D-12 2.65D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.45D-09 XBig12= 1.22D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 326 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.917 -7.335 129.692 -0.003 0.000 57.494 435.363 -64.892 299.287 -0.009 -0.003 90.070 (Enter /mnt/data/applications/G09/g09/l716.exe) PT795.200S 2017-06-27T14:31:53.000+02:00 -18.74545 -14.05446 -9.98574 -9.95615 -9.93996 -9.92046 -9.91965 -9.91802 -9.91780 -9.91572 -9.91535 -9.90974 -9.90898 -0.94031 -0.90954 -0.77517 -0.77184 -0.70337 -0.68139 -0.65383 -0.61790 -0.58262 -0.55330 -0.52132 -0.51132 -0.47501 -0.44469 -0.43028 -0.40766 -0.40353 -0.39742 -0.38217 -0.38176 -0.35141 -0.35054 -0.34770 -0.33609 -0.32068 -0.31443 -0.30528 -0.29515 -0.25618 -0.21489 -0.19715 -0.19567 -0.08842 -0.03373 -0.01654 0.04819 0.05096 0.07614 0.08501 0.10290 0.10446 0.11589 0.12466 0.13053 0.14132 0.15091 0.15754 0.18412 0.19352 0.20151 0.20303 0.21763 0.22877 0.23256 0.25001 0.25361 0.25743 0.26629 0.27521 0.28016 0.28944 0.31914 0.32222 0.32670 0.32980 0.34875 0.35083 0.35318 0.36313 0.36850 0.37206 0.37922 0.38271 0.39333 0.41187 0.41263 0.42945 0.45140 0.46523 0.48297 0.48889 0.49493 0.50041 0.52849 0.52985 0.55804 0.57705 0.59371 0.59549 0.60016 0.60817 0.63103 0.68296 0.70509 0.73144 0.78781 0.79160 0.81955 0.84248 0.88436 0.89051 0.91102 0.92314 0.93699 0.95323 0.98715 0.98835 1.00313 1.04708 1.08277 1.08944 1.12531 1.15399 1.17092 1.17185 1.18665 1.22271 1.28546 1.44593 1.46542 1.46619 1.70565 22.27760 22.46217 22.52976 22.56344 22.57664 22.58990 22.64759 22.66235 22.68257 22.74501 22.79278 31.50096 41.56433 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 O N C C C C C C C C C C C H H H H H H H H H -0.221572 -0.420336 0.136055 -0.516107 -0.001622 -0.497464 0.167498 0.081376 0.254008 -0.398132 -0.360124 -0.247689 -0.208214 0.240884 0.240889 0.249317 0.249324 0.321968 0.239609 0.238471 0.225593 0.226269 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 N C C C C C C C C C C C -0.221572 -0.098368 0.136055 -0.034333 -0.001622 0.001177 0.167498 0.081376 0.254008 -0.158524 -0.121653 -0.022097 0.018054 0.00000 -1.11288736e+00 5.83954420e-01 3.70471563e-05 2.08917088e+02 -7.33466600e+00 1.29691501e+02 -2.75179375e-03 -1.32238296e-04 5.74940708e+01 -0.0004 0.0001 0.0006 1.8511 3.5207 11.4265 88.2946 104.6112 150.1738 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 88.2734 104.5612 150.1683 187.7679 259.3654 308.9081 331.4823 427.7918 465.3956 521.4168 531.0973 563.1715 575.0683 587.9367 625.6812 656.5939 656.6612 751.6485 756.0449 760.8744 820.9962 825.4964 857.9197 921.0705 941.6540 968.8314 979.2631 996.0142 1010.2305 1023.6921 1092.0012 1132.8850 1133.7449 1169.6529 1186.5673 1226.5000 1231.5264 1242.2704 1274.4479 1324.4903 1379.8295 1401.1778 1431.3837 1448.7724 1463.6819 1470.8523 1490.2748 1548.9918 1577.3860 1627.5074 1632.6635 2992.0645 3021.6157 3037.2261 3082.3865 3127.8558 3137.0809 3149.9335 3165.2212 3607.7980 7.8229 2.1367 2.5319 5.9559 5.1944 3.9705 6.6114 2.9591 5.1595 3.2552 5.6609 1.1708 3.2487 5.5736 7.0618 5.9196 2.8845 5.7841 1.2846 3.9335 5.1692 1.6430 1.5003 6.8019 1.3788 2.8438 1.3117 2.0079 2.0517 4.3569 4.2180 1.1813 1.7489 1.1244 1.1136 1.4346 1.5936 1.8731 1.6373 2.0603 3.1842 2.9888 1.1101 4.6558 1.1980 4.1716 3.4440 6.4807 6.0725 7.5408 12.1192 1.0595 1.0607 1.1029 1.1025 1.0850 1.0892 1.0957 1.1003 1.0807 0.0359 0.0138 0.0336 0.1237 0.2059 0.2232 0.4280 0.3191 0.6584 0.5214 0.9408 0.2188 0.6330 1.1351 1.6288 1.5036 0.7328 1.9254 0.4326 1.3417 2.0529 0.6597 0.6506 3.3999 0.7204 1.5727 0.7411 1.1736 1.2337 2.6901 2.9635 0.8933 1.3245 0.9063 0.9237 1.2715 1.4240 1.7031 1.5669 2.1295 3.5719 3.4573 1.3401 5.7576 1.5121 5.3173 4.5066 9.1616 8.9021 11.7684 19.0334 5.5883 5.7059 5.9946 6.1715 6.2545 6.3154 6.4054 6.4949 8.2879 1.0129 4.1744 2.0417 4.1493 4.7336 3.3567 2.6854 9.4604 16.4343 0.2244 2.6445 97.1290 6.9054 2.5024 2.5643 1.2324 0.8436 5.2471 121.7487 0.2665 4.8472 2.4200 0.3929 0.7208 2.4230 4.7150 0.0449 1.5406 7.0755 42.1620 28.0916 0.0147 19.5199 5.5898 0.0440 58.8520 15.8444 5.4801 12.1369 73.7093 3.0997 2.9386 16.6097 11.4049 11.9921 16.3719 4.4835 18.2725 5.6995 46.2172 523.8975 29.9094 20.4958 10.9305 14.0548 0.0187 3.2248 28.0459 29.6913 78.5232 8 7 6 6 6 6 6 6 6 6 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