Gaussian 09 GINC-KIMIK2073 CBGUSER 000206664 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 142.09109999999998 0 1 AuxInfo=1/0/N:10,5,9,7,11,8,4,6,3,2,1/CRV:1.3,3.3,5.3,6.3,8.3,10.1/rA:20OO1NCCC3CC3C3C3C3HHHHHHHHH/rB:;;s1;s4;s3s4;s3s5;s6;s3;s8s9;s2s8;s4;s5;s5;s7;s7;s9;s10;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2097.inp" -scrdir="/scratch/" chk=000206664.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000206664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 11 4 19 11 6 7 9 5 6 12 7 13 14 8 15 16 10 11 10 17 18 20 1.4229 0.9821 1.215 1.3953 1.4788 1.3949 1.5649 1.4975 1.1123 1.5494 1.1048 1.1025 1.3985 1.1104 1.1101 1.4327 1.4653 1.3983 1.0725 1.0754 1.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 6 7 1 1 1 5 5 6 4 4 4 7 7 13 3 3 4 3 3 3 5 5 15 6 6 10 3 3 10 8 8 9 2 2 8 1 3 3 3 4 4 4 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 19 7 9 9 5 6 12 6 12 12 7 13 14 13 14 14 4 8 8 5 15 16 15 16 16 10 11 11 10 17 17 9 18 18 8 20 20 111.4916 113.9232 110.1715 135.9021 110.8847 112.8251 102.6961 103.8341 112.7593 114.1181 108.3073 109.5138 110.3458 111.5632 111.0389 106.0674 110.6843 107.7731 141.5404 103.2451 110.806 110.7317 112.0702 112.3331 107.6736 106.7229 126.8756 126.4012 106.4351 123.5452 130.0198 108.8957 124.2274 126.8769 123.2652 121.2582 115.4764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 7 7 9 9 6 6 6 9 9 9 6 6 7 7 1 1 1 6 6 6 12 12 12 1 1 5 5 12 12 4 4 4 13 13 13 14 14 14 3 3 4 4 6 6 11 11 6 6 10 10 3 3 17 17 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 4 4 4 6 6 6 6 7 7 7 7 7 7 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 5 6 12 4 8 4 8 5 15 16 5 15 16 10 17 10 17 7 13 14 7 13 14 7 13 14 3 8 3 8 3 8 3 15 16 3 15 16 3 15 16 10 11 10 11 9 18 9 18 2 20 2 20 8 18 8 18 -72.7459 43.2469 166.5635 -0.5318 179.8895 -179.9854 0.436 0.0346 -120.123 120.4652 179.2975 59.1399 -60.2719 -0.3882 179.6069 -179.6704 0.3247 120.7047 -1.1633 -117.5602 -0.7324 -122.6004 121.0026 -124.7653 113.3667 -3.0302 -119.3643 59.9906 0.7663 -179.8787 123.9122 -56.7329 0.4472 119.7353 -118.8836 121.0492 -119.6628 1.7183 -120.8609 -1.5729 119.8082 -0.3015 179.4796 -179.6678 0.1134 0.0668 -179.9653 -179.7156 0.2522 179.769 -0.3562 -0.4914 179.3834 0.1931 -179.7737 -179.8017 0.2316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 120 120 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3422 LenP2D= 12436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.42D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.01007 0.01184 0.01227 0.01323 0.01670 0.01854 0.01933 0.02060 0.03086 0.03388 0.03737 0.05016 0.05175 0.05704 0.06211 0.07101 0.07231 0.07387 0.08113 0.08235 0.10384 0.13817 0.15129 0.15995 0.16040 0.17316 0.20885 0.22252 0.22395 0.23103 0.24030 0.24733 0.25773 0.27151 0.30899 0.32394 0.32456 0.32566 0.32830 0.33314 0.33478 0.33789 0.34230 0.36630 0.37063 0.37917 0.40338 0.42450 0.44097 0.45549 0.47464 0.50949 0.82355 RFO step: Lambda=-8.32415757D-06. 1 2 0.00068808 0.00000050 0.00068007 0.00068007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.80187 1.87489 2.39197 2.61998 2.79385 2.64142 2.97115 2.84402 2.08008 2.95349 2.08176 2.08515 2.67707 2.08543 2.08944 2.73928 2.76316 2.64443 2.05564 2.05676 2.11488 1.90065 1.99442 1.92695 2.36158 1.97356 1.97485 1.79232 1.79551 1.94503 1.98930 1.87328 1.91249 1.91188 1.96507 1.91530 1.88561 1.93105 1.88098 2.46966 1.78655 1.93112 1.92407 1.96123 1.96923 1.89052 1.85836 2.19653 2.22830 1.87174 2.12969 2.28174 1.88675 2.18196 2.21445 2.17534 2.10452 2.00332 -1.38161 0.65102 2.80340 -0.02289 -3.11880 3.09875 0.00284 -0.15116 -2.24433 1.94803 3.01702 0.92386 -1.16697 -0.00182 3.13376 3.11391 -0.03370 1.86463 -0.27432 -2.34003 -0.27157 -2.41052 1.80696 -2.41000 1.73423 -0.33148 -1.95038 1.12130 0.18495 -3.02656 2.29334 -0.91817 0.25747 2.32951 -1.81005 2.36347 -1.84767 0.29596 -1.81885 0.25319 2.39682 -0.00267 -3.14096 -3.07556 0.06933 0.00159 -3.13311 3.13980 0.00510 3.13485 -0.00896 -0.00274 3.13663 0.00009 3.13463 -3.13477 -0.00023 0.00005 -0.00003 0.00004 -0.00011 -0.00008 -0.00007 0.00003 -0.00016 0.00000 0.00014 -0.00005 -0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00007 0.00009 -0.00002 -0.00003 -0.00005 -0.00002 0.00007 0.00003 -0.00010 0.00024 0.00004 -0.00009 -0.00007 -0.00009 -0.00002 -0.00001 -0.00010 0.00006 0.00000 0.00010 -0.00006 0.00005 0.00005 -0.00010 -0.00013 -0.00001 0.00009 -0.00002 0.00015 -0.00009 -0.00005 0.00006 -0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00005 -0.00008 0.00003 -0.00004 -0.00002 -0.00001 -0.00005 -0.00003 -0.00014 -0.00004 0.00001 -0.00011 -0.00002 0.00004 0.00007 0.00003 0.00004 0.00000 -0.00012 -0.00006 0.00003 -0.00026 -0.00020 -0.00011 -0.00015 -0.00009 0.00000 -0.00009 -0.00010 0.00018 0.00017 0.00001 0.00001 0.00023 0.00014 0.00012 0.00011 0.00001 0.00000 0.00011 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00005 0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00007 -0.00003 -0.00003 0.00002 -0.00001 -0.00003 -0.00040 0.00007 0.00043 0.00016 -0.00130 0.00000 -0.00002 -0.00091 0.00084 -0.00005 0.00000 0.00022 -0.00021 0.00013 0.00092 0.00036 0.00017 0.00020 0.00027 0.00068 -0.00184 0.00003 0.00141 -0.00018 0.00098 -0.00038 -0.00202 0.00053 0.00111 -0.00405 0.00164 0.00140 0.00112 0.00091 -0.00112 -0.00171 0.00023 0.00123 -0.00222 0.00183 0.00107 -0.00012 0.00033 -0.00082 -0.00030 -0.00008 0.00035 -0.00032 0.00023 0.00004 0.00024 -0.00013 -0.00012 0.00036 0.00001 -0.00038 0.00499 0.00309 0.00471 -0.00180 -0.00152 -0.00255 -0.00227 0.00255 0.00311 0.00222 0.00384 0.00441 0.00352 0.00339 0.00100 0.00201 -0.00037 0.00082 0.00108 0.00061 0.00086 0.00113 0.00065 0.00055 0.00082 0.00034 0.00130 0.00049 0.00048 -0.00033 0.00032 -0.00049 -0.00202 -0.00125 -0.00215 -0.00209 -0.00131 -0.00222 -0.00214 -0.00137 -0.00227 0.00026 0.00103 0.00119 0.00196 0.00182 0.00121 0.00100 0.00039 -0.00027 -0.00028 0.00068 0.00068 -0.00315 -0.00253 -0.00049 0.00013 0.00003 0.00006 0.00051 0.00028 -0.00009 -0.00032 0.00079 0.00026 -0.00001 0.00043 -0.00089 0.00008 -0.00011 -0.00027 0.00022 0.00020 -0.00090 -0.00010 -0.00011 -0.00017 -0.00016 -0.00073 0.00031 0.00002 -0.00030 0.00104 -0.00015 0.00011 -0.00066 0.00018 -0.00047 0.00017 -0.00021 -0.00079 0.00012 -0.00013 0.00080 0.00009 -0.00014 0.00010 -0.00072 -0.00085 -0.00037 0.00111 0.00022 0.00049 0.00009 0.00027 -0.00036 0.00017 -0.00017 0.00002 -0.00015 0.00011 0.00004 -0.00035 0.00004 0.00031 -0.00464 -0.00487 -0.00545 0.00215 0.00142 0.00303 0.00230 -0.00330 -0.00379 -0.00361 -0.00448 -0.00497 -0.00479 -0.00348 -0.00104 -0.00233 0.00011 -0.00210 -0.00222 -0.00259 -0.00206 -0.00218 -0.00255 -0.00119 -0.00131 -0.00168 -0.00074 0.00036 0.00002 0.00112 -0.00044 0.00066 0.00315 0.00225 0.00391 0.00307 0.00217 0.00383 0.00407 0.00316 0.00483 -0.00023 -0.00101 -0.00132 -0.00210 -0.00188 -0.00124 -0.00108 -0.00044 0.00028 0.00039 -0.00066 -0.00055 0.00325 0.00259 0.00052 -0.00014 0.00002 0.00003 0.00010 0.00004 0.00000 -0.00006 0.00006 0.00011 -0.00003 -0.00003 -0.00005 0.00002 0.00000 -0.00005 0.00002 0.00008 0.00002 0.00000 0.00006 0.00003 0.00011 -0.00006 -0.00001 0.00001 0.00000 0.00014 0.00002 0.00021 -0.00016 -0.00010 -0.00011 -0.00006 0.00011 -0.00028 0.00007 -0.00014 0.00028 -0.00004 -0.00003 0.00008 -0.00013 0.00001 -0.00009 0.00012 -0.00003 0.00010 0.00002 0.00009 -0.00011 0.00005 -0.00003 -0.00002 -0.00005 0.00005 0.00000 0.00001 0.00005 -0.00006 -0.00066 -0.00076 -0.00075 0.00028 0.00015 0.00015 0.00002 -0.00100 -0.00108 -0.00115 -0.00083 -0.00091 -0.00098 -0.00008 -0.00004 -0.00025 -0.00021 -0.00118 -0.00129 -0.00154 -0.00117 -0.00129 -0.00153 -0.00090 -0.00101 -0.00125 0.00050 0.00069 0.00057 0.00076 0.00029 0.00048 0.00131 0.00131 0.00151 0.00145 0.00145 0.00165 0.00176 0.00175 0.00196 0.00004 0.00004 -0.00014 -0.00014 -0.00009 -0.00003 -0.00009 -0.00003 0.00002 0.00012 0.00002 0.00012 0.00010 0.00005 0.00006 0.00000 2.80189 1.87492 2.39207 2.62002 2.79385 2.64135 2.97121 2.84413 2.08005 2.95346 2.08172 2.08517 2.67708 2.08539 2.08946 2.73936 2.76318 2.64443 2.05570 2.05679 2.11499 1.90060 1.99440 1.92696 2.36158 1.97370 1.97487 1.79252 1.79535 1.94493 1.98919 1.87322 1.91260 1.91160 1.96513 1.91516 1.88589 1.93101 1.88095 2.46974 1.78642 1.93113 1.92397 1.96135 1.96920 1.89062 1.85838 2.19661 2.22819 1.87179 2.12966 2.28172 1.88670 2.18201 2.21445 2.17536 2.10457 2.00326 -1.38228 0.65026 2.80266 -0.02261 -3.11865 3.09890 0.00286 -0.15216 -2.24540 1.94688 3.01619 0.92295 -1.16795 -0.00190 3.13372 3.11366 -0.03391 1.86344 -0.27562 -2.34157 -0.27274 -2.41180 1.80543 -2.41090 1.73323 -0.33273 -1.94988 1.12199 0.18552 -3.02580 2.29363 -0.91769 0.25878 2.33082 -1.80853 2.36492 -1.84622 0.29761 -1.81709 0.25495 2.39878 -0.00263 -3.14092 -3.07570 0.06919 0.00150 -3.13315 3.13971 0.00507 3.13487 -0.00884 -0.00273 3.13675 0.00019 3.13468 -3.13471 -0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000255 0.000080 0.003199 0.000688 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.444010e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 11 4 19 11 6 7 9 5 6 12 7 13 14 8 15 16 10 11 10 17 18 20 1.4827 0.9921 1.2658 1.3864 1.4784 1.3978 1.5723 1.505 1.1007 1.5629 1.1016 1.1034 1.4166 1.1036 1.1057 1.4496 1.4622 1.3994 1.0878 1.0884 1.1191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 6 6 7 1 1 1 5 5 6 4 4 4 7 7 13 3 3 4 3 3 3 5 5 15 6 6 10 3 3 10 8 8 9 2 2 8 1 3 3 3 4 4 4 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 19 7 9 9 5 6 12 6 12 12 7 13 14 13 14 14 4 8 8 5 15 16 15 16 16 10 11 11 10 17 17 9 18 18 8 20 20 108.8995 114.2718 110.4059 135.3085 113.0768 113.1505 102.6921 102.8751 111.442 113.9785 107.3313 109.5773 109.5426 112.59 109.7389 108.0372 110.6411 107.772 141.5012 102.362 110.6451 110.241 112.3701 112.8288 108.3186 106.476 125.8518 127.672 107.2428 122.0221 130.734 108.103 125.017 126.8787 124.638 120.5803 114.7816 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001 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 19 19 19 7 7 9 9 6 6 6 9 9 9 6 6 7 7 1 1 1 6 6 6 12 12 12 1 1 5 5 12 12 4 4 4 13 13 13 14 14 14 3 3 4 4 6 6 11 11 6 6 10 10 3 3 17 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 4 4 4 6 6 6 6 7 7 7 7 7 7 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 5 6 12 4 8 4 8 5 15 16 5 15 16 10 17 10 17 7 13 14 7 13 14 7 13 14 3 8 3 8 3 8 3 15 16 3 15 16 3 15 16 10 11 10 11 9 18 9 18 2 20 2 20 8 18 8 -79.1607 37.3006 160.6232 -1.3115 -178.6942 177.5453 0.1626 -8.6608 -128.5904 111.6139 172.8628 52.9332 -66.8625 -0.1041 179.551 178.414 -1.9309 106.8353 -15.7175 -134.0741 -15.5596 -138.1124 103.531 -138.0829 99.3643 -18.9923 -111.7484 64.2458 10.5968 -173.4089 131.3987 -52.6071 14.7518 133.4713 -103.708 135.417 -105.8635 16.9572 -104.2126 14.5069 137.3276 -0.1531 -179.9639 -176.2167 3.9724 0.0913 -179.5141 179.8976 0.2922 179.6137 -0.5132 -0.1572 179.7159 0.0052 179.6012 -179.6089 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 0 142.09109999999998 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17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13229 0.85951 0.94524 0.88733 1.35407 1.13120 0.97957 0.54674 0.39184 0.18694 1.13247 0.85922 0.97552 0.83763 1.10901 1.32225 0.96524 0.20858 0.42708 0.34790 1.15926 0.83096 0.83689 0.69553 0.97541 0.99860 1.09635 0.09773 0.11503 0.39828 1.17438 0.81409 0.74239 0.57088 0.87414 0.83257 0.86683 0.06655 0.12568 0.14146 1.17429 0.81418 0.72739 0.62903 0.88764 0.84478 0.93764 0.12799 0.07995 0.26859 1.17436 0.81393 0.75804 0.36705 0.91690 0.82300 0.83915 -0.08677 -0.07672 0.22359 1.17432 0.81428 0.73487 0.62926 0.76007 0.91587 0.95846 0.06275 0.11273 0.22034 1.17429 0.81396 0.75008 0.44092 0.90043 0.90391 0.83975 -0.11522 -0.08416 0.21072 1.17433 0.81431 0.75731 0.44700 0.86082 0.90038 0.84969 0.04903 0.13441 0.25296 1.17434 0.81409 0.75092 0.53511 0.93998 0.89262 0.79918 0.14822 0.07324 0.23733 1.17452 0.81389 0.79126 0.47288 0.87811 0.96344 0.69296 0.08680 0.18775 0.17057 0.51285 0.22541 0.50923 0.23754 0.51404 0.24070 0.51178 0.24505 0.51229 0.24788 0.51779 0.21737 0.51535 0.20088 0.48977 0.17016 0.52030 0.29987 -6.3156 -2.3190 -0.2116 6.7312 -73.6322 -65.1792 -61.0255 1.3371 -0.1373 0.9160 -7.0199 1.4331 5.5868 1.3371 -0.1373 0.9160 -82.7278 -42.2165 -10.1648 8.0086 -19.7029 -2.7019 -5.8031 8.5735 -5.8746 2.1063 -1606.1652 -746.3447 -116.4790 -35.7143 17.7778 44.3528 -8.9110 25.6546 -32.5728 -343.6585 -233.6597 -127.2581 -5.3794 5.7648 -0.5185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:10,5,9,7,11,8,4,6,3,2,1/CRV:1.3,3.3,5.3,6.3,8.3,10.1/rA:20OO1NCCC3CC3C3C3C3HHHHHHHHH/rB:;;s1;s4;s3s4;s3s5;s6;s3;s8s9;s2s8;s4;s5;s5;s7;s7;s9;s10;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.017576 0.000000 3.389951 4.673193 0.000000 1.482683 4.722207 2.378716 0.000000 2.549087 6.057418 2.370204 1.572266 0.000000 2.493574 3.723299 1.386435 1.504991 2.406563 0.000000 3.482036 6.040819 1.478440 2.525625 1.562917 2.406898 0.000000 3.436531 2.417476 2.264528 2.758450 3.820719 1.416647 3.627676 0.000000 4.525657 4.401058 1.397778 3.628681 3.762068 2.286345 2.660408 2.306531 0.000000 4.558773 3.069371 2.252029 3.800318 4.446087 2.296288 3.720990 1.449565 1.399372 0.000000 3.817514 1.265777 3.680604 3.460574 4.830179 2.563463 4.948857 1.462200 3.728907 2.613419 0.000000 2.031530 4.770454 3.221711 1.100731 2.224620 2.196147 3.391940 3.175186 4.383556 4.374406 3.532253 0.000000 2.564275 6.839345 3.242595 2.201439 1.101622 3.268145 2.231377 4.670001 4.616742 5.328747 5.596166 2.822476 0.000000 3.358312 6.505818 2.995440 2.202314 1.103413 3.021783 2.196612 4.356212 4.303398 4.978254 5.295627 2.368414 1.784332 0.000000 4.490667 6.695861 2.134042 3.377941 2.230117 3.198945 1.103564 4.305627 2.999267 4.195756 5.660718 4.056552 2.903906 2.369950 0.000000 3.729989 6.594907 2.130592 3.173169 2.237447 3.090105 1.105684 4.220248 3.064343 4.191483 5.540992 4.165792 2.433658 3.043786 1.790923 0.000000 5.438795 5.333903 2.179351 4.545925 4.391777 3.313251 3.028067 3.376515 1.087800 2.264556 4.769571 5.334792 5.180985 4.880439 3.087015 3.239399 0.000000 5.522189 2.973030 3.309071 4.841487 5.533459 3.345408 4.758100 2.257535 2.229550 1.088393 2.979615 5.349631 6.413546 6.038140 5.157355 5.170406 2.762770 0.000000 0.992149 4.985855 3.223460 2.033636 2.884547 2.543429 3.405246 3.357210 4.211169 4.283413 3.870880 2.849846 2.856705 3.870321 4.493782 3.407828 5.060488 5.203899 0.000000 3.311222 2.072692 4.089888 3.150872 4.670855 2.764197 5.136707 2.182285 4.469503 3.552050 1.119149 2.982590 5.326769 5.089641 5.908626 5.750846 5.549976 4.058694 3.583467 0.000000 1.8039366 0.9041275 0.6407691 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3419 LenP2D= 12402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.43D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -514.557526626385 -514.495269141895 0.062257484490 -514.716673164204 -0.221404022308 -514.737251461112 -0.020578296908 -514.760735005689 -0.023483544578 -514.763351080788 -0.002616075099 -514.763617954647 -0.000266873859 -514.763636006629 -0.000018051982 -514.763637890810 -0.000001884181 -514.763664433258 -0.000026542448 -514.763664509645 -0.000000076387 -514.763664531880 -0.000000022235 -514.763664559237 -0.000000027358 -514.763664570437 -0.000000011199 -514.763664570517 -0.000000000080 -514.763664570518 -0.000000000001 -514.763664570516 0.000000000002 -514.763664571 17 5.128011975039e+02 -2.397285087035e+03 7.720111902072e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.48474283e+00 -9.12360813e-01 -8.32478200e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.004258826 0.033587119 -0.013369832 0.072992635 -0.014812906 -0.007993095 -0.002043748 0.006242240 0.001996294 -0.001203499 -0.007615338 0.012120185 -0.008369803 0.000409122 0.007635437 -0.013397075 -0.009839414 0.003768610 -0.002952225 -0.009920684 -0.001055425 0.004598465 0.006931272 0.001496195 0.004529162 0.010816871 0.001777600 -0.001663731 -0.007404443 -0.001934349 -0.061767907 0.006501992 0.005866980 -0.001753688 -0.005921819 -0.003632638 0.002934343 0.000681261 0.000286937 0.000024720 -0.001638815 0.000749316 0.002391250 0.001339675 -0.002480250 0.002356094 -0.000143184 0.002156247 -0.004738911 -0.009643900 -0.001948859 0.007987768 -0.005190280 -0.001742436 0.000851755 -0.003951050 -0.006056717 -0.005034432 0.009572281 0.002359800 0.072992635 0.014351888 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -514.771408301157 -514.771770018468 -0.000361717311 -514.771758437457 0.000011581011 -514.771774455353 -0.000016017895 -514.771800331386 -0.000025876033 -514.771797043985 0.000003287401 -514.771800720903 -0.000003676918 -514.771800783760 -0.000000062857 -514.771800811400 -0.000000027640 -514.771800812154 -0.000000000754 -514.771800812222 -0.000000000068 -514.771800812235 -0.000000000013 -514.771800812 12 5.123713453020e+02 -2.387124936683e+03 7.671589522348e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 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 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 -18.772539 -18.742704 -14.072284 -9.981838 -9.971185 -9.969591 -9.951117 -9.943383 -9.928346 -9.913894 -9.908279 -0.947657 -0.931141 -0.926742 -0.774009 -0.724496 -0.672511 -0.649382 -0.584750 -0.567422 -0.523372 -0.510185 -0.470079 -0.461465 -0.431282 -0.413112 -0.401859 -0.397243 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13240 0.85941 0.95111 0.90857 1.34876 1.11444 0.96107 0.55050 0.40285 0.20001 1.13256 0.85915 0.97870 0.86137 1.06972 1.32116 0.96493 0.22544 0.44656 0.36222 1.15926 0.83095 0.83747 0.69229 0.97719 1.00175 1.09423 0.09681 0.10997 0.39727 1.17444 0.81407 0.74053 0.59125 0.86907 0.84939 0.83162 0.07561 0.13718 0.12865 1.17430 0.81420 0.72692 0.63833 0.88859 0.84304 0.93043 0.13506 0.09215 0.24124 1.17437 0.81398 0.75730 0.37616 0.91277 0.82299 0.83602 -0.10032 -0.08407 0.23431 1.17432 0.81427 0.73586 0.63214 0.75646 0.91861 0.95868 0.05727 0.12443 0.21577 1.17432 0.81398 0.74898 0.45822 0.89299 0.89818 0.83606 -0.11756 -0.08419 0.21180 1.17435 0.81432 0.75747 0.45043 0.86299 0.89054 0.84777 0.04819 0.12695 0.25171 1.17436 0.81411 0.75026 0.54692 0.93471 0.88798 0.79367 0.13678 0.08263 0.23341 1.17459 0.81393 0.78828 0.49620 0.86433 0.94993 0.68313 0.07645 0.18731 0.18575 0.51611 0.22096 0.50869 0.23102 0.51315 0.24257 0.51363 0.24043 0.51360 0.24121 0.51157 0.23132 0.50907 0.21323 0.48724 0.17214 0.51284 0.31351 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C C C H H H H H H H H H -0.429114 -0.221814 -0.197182 -0.211802 -0.484251 0.256490 -0.387806 0.167237 -0.224715 -0.354823 -0.219909 0.262925 0.260290 0.244276 0.245942 0.245190 0.257106 0.277693 0.340612 0.173655 0.00000 -2.57666797e+00 -1.07037110e+00 -4.19400647e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5492 -2.7206 -0.1066 7.0926 -75.4630 -65.4031 -61.2511 1.3445 -1.0639 2.2513 -8.0906 1.9693 6.1213 1.3445 -1.0639 2.2513 -88.7609 -44.3010 -11.4803 8.5117 -24.1554 -4.3022 -6.1285 7.0651 -1.3333 0.0217 -1652.0655 -740.5525 -125.5307 -42.7407 -4.7235 47.3564 8.9656 14.0708 -28.8458 -349.6308 -242.7927 -133.6737 -3.3991 -3.8927 1.3328 0 -514.7718008 9.419E-9 1.733E-4 -6.0151657,1.4641397,4.551026,0.9996289,-0.7909878,1.6737886 C01 [X(C8H9N1O2)] -2.576668 -1.0703711 -0.0419401 @ 0.000091369 0.000084558 -0.000009414 0.000038920 -0.000002018 -0.000018538 0.000065679 0.000114983 0.000299927 -0.000081042 -0.000124104 -0.000711449 0.000171942 -0.000255682 0.000683901 -0.000169701 -0.000108867 0.000163607 0.000067876 0.000086249 -0.000507197 0.000096668 0.000154579 -0.000015186 -0.000180491 -0.000024695 -0.000105251 0.000089719 -0.000026631 0.000146774 -0.000141416 -0.000003413 0.000020205 -0.000061004 0.000117571 -0.000061729 -0.000024833 0.000080829 0.000226392 0.000044824 0.000020905 -0.000019626 -0.000092950 -0.000021121 -0.000086838 0.000002055 -0.000111701 -0.000012707 0.000000611 0.000022917 -0.000013457 -0.000017158 0.000024035 0.000011032 0.000045403 0.000005531 0.000031876 0.000053530 -0.000033926 -0.000022321 142.09109999999998 AuxInfo=1/0/N:10,5,9,7,11,8,4,6,3,2,1/CRV:1.3,3.3,5.3,6.3,8.3,10.1/rA:20OO1NCCC3CC3C3C3C3HHHHHHHHH/rB:;;s1;s4;s3s4;s3s5;s6;s3;s8s9;s2s8;s4;s5;s5;s7;s7;s9;s10;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000206664 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:10,5,9,7,11,8,4,6,3,2,1/CRV:1.3,3.3,5.3,6.3,8.3,10.1/rA:20OO1NCCC3CC3C3C3C3HHHHHHHHH/rB:;;s1;s4;s3s4;s3s5;s6;s3;s8s9;s2s8;s4;s5;s5;s7;s7;s9;s10;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2665.inp" -scrdir="/scratch/" chk=000206664-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 000206664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 (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| 0.000700 0.000172 0.135185 0.038469 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.291714e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 592.8228136099 128 300 128 40 40 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:10,5,9,7,11,8,4,6,3,2,1/CRV:1.3,3.3,5.3,6.3,8.3,10.1/rA:20OO1NCCC3CC3C3C3C3HHHHHHHHH/rB:;;s1;s4;s3s4;s3s5;s6;s3;s8s9;s2s8;s4;s5;s5;s7;s7;s9;s10;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.017576 0.000000 3.389950 4.673193 0.000000 1.482683 4.722207 2.378716 0.000000 2.549086 6.057418 2.370204 1.572266 0.000000 2.493573 3.723300 1.386435 1.504991 2.406562 0.000000 3.482036 6.040820 1.478440 2.525626 1.562918 2.406898 0.000000 3.436531 2.417476 2.264528 2.758450 3.820719 1.416647 3.627676 0.000000 4.525657 4.401059 1.397778 3.628681 3.762068 2.286345 2.660409 2.306532 0.000000 4.558773 3.069371 2.252029 3.800318 4.446087 2.296289 3.720991 1.449566 1.399372 0.000000 3.817514 1.265777 3.680604 3.460574 4.830179 2.563463 4.948858 1.462200 3.728907 2.613419 0.000000 2.031530 4.770454 3.221711 1.100730 2.224620 2.196146 3.391940 3.175186 4.383556 4.374406 3.532253 0.000000 2.564274 6.839345 3.242595 2.201440 1.101622 3.268144 2.231377 4.670001 4.616742 5.328747 5.596166 2.822476 0.000000 3.358312 6.505818 2.995441 2.202314 1.103413 3.021782 2.196612 4.356212 4.303398 4.978254 5.295628 2.368413 1.784333 0.000000 4.490666 6.695861 2.134043 3.377940 2.230117 3.198945 1.103563 4.305627 2.999267 4.195756 5.660718 4.056552 2.903905 2.369950 0.000000 3.729989 6.594907 2.130592 3.173169 2.237447 3.090104 1.105683 4.220248 3.064343 4.191483 5.540992 4.165791 2.433657 3.043786 1.790923 0.000000 5.438796 5.333904 2.179352 4.545926 4.391777 3.313252 3.028067 3.376516 1.087800 2.264556 4.769572 5.334792 5.180984 4.880440 3.087015 3.239398 0.000000 5.522189 2.973029 3.309072 4.841487 5.533459 3.345409 4.758101 2.257535 2.229550 1.088393 2.979615 5.349630 6.413545 6.038140 5.157356 5.170407 2.762771 0.000000 0.992149 4.985855 3.223459 2.033637 2.884547 2.543429 3.405247 3.357209 4.211169 4.283413 3.870880 2.849846 2.856705 3.870321 4.493782 3.407828 5.060489 5.203899 0.000000 3.311222 2.072693 4.089888 3.150872 4.670855 2.764197 5.136707 2.182285 4.469503 3.552051 1.119149 2.982589 5.326768 5.089641 5.908626 5.750846 5.549976 4.058694 3.583466 0.000000 C8H9NO2 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 0 142.09109999999998 AuxInfo=1/0/N:10,5,9,7,11,8,4,6,3,2,1/CRV:1.3,3.3,5.3,6.3,8.3,10.1/rA:20OO1NCCC3CC3C3C3C3HHHHHHHHH/rB:;;s1;s4;s3s4;s3s5;s6;s3;s8s9;s2s8;s4;s5;s5;s7;s7;s9;s10;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;; 1.8039366 0.9041273 0.6407690 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= 3570 NPrTT= 18403 LenC2= 3419 LenP2D= 12402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.43D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -514.569118606458 -514.458067824907 0.111050781552 -514.717668997822 -0.259601172916 -514.743686347169 -0.026017349347 -514.767132589897 -0.023446242728 -514.771420868246 -0.004288278349 -514.771775878603 -0.000355010357 -514.771796381324 -0.000020502721 -514.771799077555 -0.000002696231 -514.771799475743 -0.000000398187 -514.771799507604 -0.000000031861 -514.771799597938 -0.000000090334 -514.771799653232 -0.000000055294 -514.771799675936 -0.000000022704 -514.771799676318 -0.000000000382 -514.771799676345 -0.000000000027 -514.771799676342 0.000000000003 -514.771799676 17 5.123713789487e+02 -2.387124977671e+03 7.671589854359e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 402653184 MDV= 368498799 LenX= 368498799 LenY= 368481974 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= 8256 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164191. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.59D-15 1.59D-09 XBig12= 3.10D+02 1.14D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.59D-15 1.59D-09 XBig12= 1.53D+02 2.46D+00. 60 vectors produced by pass 2 Test12= 5.59D-15 1.59D-09 XBig12= 5.95D-01 7.98D-02. 60 vectors produced by pass 3 Test12= 5.59D-15 1.59D-09 XBig12= 4.06D-04 2.49D-03. 40 vectors produced by pass 4 Test12= 5.59D-15 1.59D-09 XBig12= 7.25D-08 3.53D-05. 5 vectors produced by pass 5 Test12= 5.59D-15 1.59D-09 XBig12= 1.45D-11 7.60D-07. 2 vectors produced by pass 6 Test12= 5.59D-15 1.59D-09 XBig12= 2.26D-15 5.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 287 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.394 -4.760 102.949 1.118 5.289 58.010 263.021 -16.636 191.799 1.297 12.196 93.784 (Enter /mnt/data/applications/G09/g09/l716.exe) PT567.800S 2017-11-14T14:01:53.000+01:00 -18.77254 -18.74270 -14.07228 -9.98184 -9.97118 -9.96959 -9.95111 -9.94338 -9.92835 -9.91389 -9.90828 -0.94766 -0.93114 -0.92674 -0.77401 -0.72449 -0.67251 -0.64938 -0.58475 -0.56742 -0.52337 -0.51018 -0.47008 -0.46146 -0.43128 -0.41311 -0.40186 -0.39724 -0.38341 -0.37114 -0.35842 -0.35304 -0.33652 -0.32977 -0.31790 -0.29980 -0.23850 -0.22650 -0.20981 -0.18955 -0.07941 -0.02494 0.02890 0.05099 0.06012 0.06961 0.07937 0.09387 0.10589 0.12066 0.12199 0.12705 0.15447 0.16175 0.16601 0.17510 0.18162 0.20806 0.21715 0.22920 0.23412 0.25715 0.26121 0.27915 0.28327 0.28887 0.30268 0.30927 0.33425 0.34024 0.34906 0.35467 0.35895 0.39022 0.39657 0.40225 0.40881 0.41888 0.44020 0.44954 0.47854 0.50338 0.52115 0.53524 0.54160 0.58267 0.61373 0.62529 0.65439 0.65929 0.69804 0.74156 0.76509 0.78495 0.81037 0.82431 0.86480 0.88005 0.88757 0.91159 0.94475 0.94814 0.98368 0.98777 1.03271 1.04846 1.09167 1.12768 1.14988 1.17577 1.19862 1.22027 1.32884 1.37044 1.47822 1.66471 1.69141 22.31568 22.46923 22.50746 22.55295 22.57866 22.62267 22.67527 22.74796 31.47445 41.48566 41.54549 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 O O N C C C C C C C C H H H H H H H H H -0.429097 -0.221819 -0.197186 -0.211873 -0.484261 0.256576 -0.387780 0.167221 -0.224702 -0.354841 -0.219910 0.262930 0.260294 0.244284 0.245931 0.245189 0.257092 0.277689 0.340608 0.173654 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.088488 -0.221819 -0.197186 0.051057 0.020317 0.256576 0.103340 0.167221 0.032390 -0.077151 -0.046255 0.00000 -2.54376225e+00 1.14692467e+00 2.50700131e-02 1.30393744e+02 -4.75977823e+00 1.02949017e+02 1.11846773e+00 5.28935226e+00 5.80098458e+01 -11.5280 0.0003 0.0005 0.0008 1.8075 11.6747 60.5503 106.3530 124.1617 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 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 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