Gaussian 09 GINC-KIMIK2133 CBGUSER 000078485 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 62.0495 0 1 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2)/rA:16NCCCCHHHHHHHHHHH/rB:s1;s2;s2;s1;s2;s3;s3;s3;s4;s4;s4;s1;s5;s5;s5;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22971.inp" -scrdir="/scratch/" chk=000078485.chk nprocshared=8 mem=31GB #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 000078485 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 2 5 13 3 4 6 7 8 9 10 11 12 14 15 16 1.4622 1.4547 1.02 1.5262 1.5253 1.0977 1.0962 1.0961 1.0946 1.0958 1.0955 1.0959 1.094 1.0951 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 1 3 3 4 2 2 2 7 7 8 2 2 2 10 10 11 1 1 1 14 14 15 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 13 13 3 4 6 4 6 6 7 8 9 8 9 9 10 11 12 11 12 12 14 15 16 15 16 16 110.7379 109.0892 109.1379 110.2785 109.4419 109.7549 111.0552 108.7946 107.4637 110.2841 111.6921 112.3894 107.2877 106.3992 108.522 111.0958 110.7191 111.5027 107.5369 107.995 107.829 112.3442 112.3335 108.7716 109.7934 106.0859 107.1819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 13 13 13 2 2 2 13 13 13 1 1 1 4 4 4 6 6 6 1 1 1 3 3 3 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 3 4 6 3 4 6 14 15 16 14 15 16 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 -59.57 177.9785 60.2737 -179.7014 57.8471 -59.8576 73.3629 -51.0163 -169.5013 -166.5348 69.086 -49.399 -171.2912 -52.083 70.1676 -49.7931 69.4151 -168.3342 68.2865 -172.5053 -50.2547 -59.2324 -178.6532 61.2904 178.781 59.3602 -60.6962 59.8981 -59.5226 -179.579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 1378 NPrTT= 6693 LenC2= 1372 LenP2D= 5298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 5.57D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00365 0.00582 0.00885 0.02277 0.04513 0.05057 0.05493 0.05572 0.05642 0.05667 0.05928 0.06906 0.07628 0.12316 0.15358 0.15952 0.16000 0.16000 0.16017 0.16037 0.16101 0.16333 0.16483 0.17535 0.19118 0.25655 0.29738 0.30622 0.33813 0.34047 0.34096 0.34119 0.34141 0.34178 0.34243 0.34261 0.34396 0.34783 0.39082 0.41774 0.44391 RFO step: Lambda=-4.33712834D-08. 1 2 3 0.00161435 0.00000165 0.00000000 0.00000156 0.00000048 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.80804 2.78836 1.94415 2.91869 2.91478 2.12153 2.08942 2.08808 2.08792 2.09314 2.08726 2.08861 2.08765 2.11460 2.08752 2.02381 1.93055 1.94494 1.93116 1.89619 1.93427 1.93396 1.87956 1.88848 1.92688 1.91423 1.95227 1.90123 1.87924 1.88876 1.94350 1.93363 1.91932 1.88149 1.88868 1.89579 1.92661 1.99138 1.90890 1.87597 1.86986 1.88683 -1.20402 2.95238 0.87975 2.84298 0.71621 -1.35643 1.21390 -0.90065 -3.01615 -2.84020 1.32843 -0.78708 -3.10558 -1.01044 1.08532 -1.00115 1.09398 -3.09344 1.06116 -3.12689 -1.03113 -1.03661 -3.13048 1.05677 3.12150 1.02764 -1.06830 1.06462 -1.02925 -3.12518 -0.00005 -0.00004 -0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00004 0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 -0.00005 -0.00003 -0.00028 -0.00004 -0.00001 0.00003 0.00005 0.00000 -0.00007 0.00011 0.00001 0.00002 -0.00005 0.00007 0.00025 -0.00008 0.00000 0.00005 -0.00010 0.00003 0.00018 -0.00002 -0.00014 -0.00014 0.00025 0.00007 -0.00019 0.00001 -0.00001 0.00010 0.00007 -0.00010 0.00003 -0.00002 -0.00010 0.00007 0.00005 -0.00017 0.00017 0.00000 -0.00012 0.00173 0.00153 0.00175 0.00158 0.00139 0.00161 0.00078 0.00048 0.00072 0.00089 0.00059 0.00084 -0.00006 -0.00023 -0.00002 -0.00003 -0.00019 0.00001 -0.00011 -0.00028 -0.00008 -0.00146 -0.00162 -0.00149 -0.00158 -0.00174 -0.00160 -0.00157 -0.00173 -0.00159 -0.00010 -0.00005 0.00001 0.00007 0.00006 0.00009 -0.00003 -0.00001 -0.00003 0.00003 -0.00012 0.00002 -0.00002 0.00004 -0.00008 0.00000 -0.00005 -0.00005 0.00008 -0.00031 0.00005 0.00005 -0.00002 0.00016 0.00007 -0.00002 0.00000 0.00002 -0.00005 -0.00003 -0.00008 -0.00002 -0.00005 -0.00004 0.00008 0.00011 0.00014 -0.00006 0.00004 -0.00016 0.00002 0.00002 0.00009 0.00018 0.00014 0.00020 0.00029 0.00026 0.00103 0.00117 0.00116 0.00092 0.00106 0.00104 -0.00022 -0.00016 -0.00021 -0.00052 -0.00046 -0.00051 -0.00031 -0.00025 -0.00030 -0.00042 -0.00030 -0.00040 -0.00035 -0.00023 -0.00033 -0.00045 -0.00033 -0.00042 -0.00014 -0.00010 -0.00002 -0.00020 0.00002 0.00008 -0.00001 0.00004 -0.00003 -0.00004 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00025 -0.00013 -0.00005 0.00013 -0.00040 0.00007 0.00023 -0.00004 0.00002 -0.00007 0.00024 0.00007 -0.00017 -0.00004 -0.00004 0.00002 0.00005 -0.00015 0.00000 0.00006 0.00002 0.00020 -0.00001 -0.00013 0.00002 0.00002 -0.00011 0.00181 0.00171 0.00190 0.00178 0.00168 0.00186 0.00181 0.00165 0.00189 0.00181 0.00164 0.00188 -0.00028 -0.00039 -0.00023 -0.00055 -0.00065 -0.00050 -0.00043 -0.00053 -0.00038 -0.00188 -0.00192 -0.00188 -0.00193 -0.00197 -0.00193 -0.00201 -0.00206 -0.00202 2.80790 2.78826 1.94413 2.91848 2.91479 2.12161 2.08941 2.08813 2.08788 2.09310 2.08724 2.08864 2.08764 2.11460 2.08751 2.02406 1.93042 1.94489 1.93129 1.89579 1.93434 1.93419 1.87952 1.88849 1.92681 1.91446 1.95234 1.90106 1.87920 1.88872 1.94352 1.93368 1.91917 1.88148 1.88874 1.89581 1.92682 1.99137 1.90878 1.87598 1.86988 1.88672 -1.20221 2.95410 0.88164 2.84477 0.71789 -1.35457 1.21572 -0.89900 -3.01427 -2.83839 1.33007 -0.78520 -3.10586 -1.01083 1.08508 -1.00170 1.09333 -3.09394 1.06073 -3.12742 -1.03151 -1.03850 -3.13241 1.05489 3.11958 1.02567 -1.07023 1.06261 -1.03130 -3.12720 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000015 0.006534 0.001614 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.443267e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 2 5 13 3 4 6 7 8 9 10 11 12 14 15 16 1.4859 1.4755 1.0288 1.5445 1.5424 1.1227 1.1057 1.105 1.1049 1.1076 1.1045 1.1052 1.1047 1.119 1.1047 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 5 1 1 1 3 3 4 2 2 2 7 7 8 2 2 2 10 10 11 1 1 1 14 14 15 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 13 13 3 4 6 4 6 6 7 8 9 8 9 9 10 11 12 11 12 12 14 15 16 15 16 16 115.9557 110.6124 111.4366 110.6473 108.6437 110.8254 110.8078 107.691 108.2018 110.4023 109.6771 111.8569 108.9322 107.6725 108.2182 111.3543 110.789 109.969 107.8013 108.2131 108.6207 110.3868 114.0979 109.3721 107.485 107.135 108.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 5 5 5 13 13 13 2 2 2 13 13 13 1 1 1 4 4 4 6 6 6 1 1 1 3 3 3 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 4 6 3 4 6 14 15 16 14 15 16 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 -68.9855 169.1592 50.4059 162.891 41.0357 -77.7176 69.5516 -51.6037 -172.8129 -162.7316 76.1132 -45.0961 -177.9365 -57.8941 62.1842 -57.3618 62.6806 -177.2412 60.7999 -179.1578 -59.0795 -59.3937 -179.3634 60.5483 178.849 58.8792 -61.209 60.9983 -58.9715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 62.0495 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2)/rA:16NCCCCHHHHHHHHHHH/rB:s1;s2;s2;s1;s2;s3;s3;s3;s4;s4;s4;s1;s5;s5;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 1.462213 0.000000 2.452407 1.526214 0.000000 2.439157 1.525339 2.515697 0.000000 1.454685 2.400111 2.865102 3.742479 0.000000 2.104296 1.097710 2.147977 2.129927 2.653096 0.000000 3.398445 2.165897 1.096239 2.686489 3.901445 2.540422 0.000000 2.673237 2.183459 1.096121 2.862068 3.153243 3.072012 1.765613 0.000000 2.822360 2.190906 1.094580 3.475379 2.653448 2.456533 1.754249 1.778163 0.000000 2.700968 2.175031 3.475215 1.095832 4.047155 2.475218 3.709860 3.855964 4.328167 0.000000 3.396186 2.170053 2.765623 1.095496 4.558849 2.466991 2.481675 3.243000 3.719680 1.767602 0.000000 2.723261 2.180133 2.788190 1.095863 4.085810 3.059863 3.013135 2.698870 3.836397 1.773063 1.770923 0.000000 1.020019 2.038150 3.338131 2.613139 2.032106 2.385679 4.172757 3.624349 3.734950 2.436951 3.616512 2.996652 0.000000 2.126756 2.793896 2.648934 4.175822 1.094037 3.198202 3.705516 2.730957 2.216728 4.705958 4.900532 4.367358 2.951477 0.000000 2.127486 2.618900 3.143991 4.041837 1.095146 2.400270 4.026893 3.735138 2.735347 4.272519 4.703270 4.626072 2.474056 1.791007 0.000000 2.083683 3.337720 3.904085 4.513496 1.095460 3.593358 4.961651 4.041817 3.707105 4.646804 5.431360 4.758782 2.299988 1.749598 1.762999 0.000000 7.6346023 3.7280302 2.7664287 -0.82834 -0.68931 -0.61820 -0.58766 -0.50693 -0.43959 -0.40443 -0.39704 -0.36481 -0.33646 -0.33229 -0.32324 -0.29757 -0.29112 -0.28486 -0.16268 0.07238 0.10550 0.11687 0.12815 0.13203 0.14863 0.16055 0.16921 0.18386 0.18727 0.19534 0.20375 0.21703 0.22466 0.25522 0.26655 0.28220 0.29798 0.31523 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-0.37430 -0.45883 0.67775 -1.46154 -0.63152 -0.02416 -0.09260 0.68440 -1.20181 -1.16947 -0.40917 1.16008 0.12206 0.02338 -0.34866 0.48769 0.42891 -0.07637 -0.16196 0.03672 0.02312 0.03703 -0.00014 -0.00013 -0.00039 -0.00017 -0.00005 0.03084 -0.04814 0.03921 0.11707 0.00785 -0.07690 0.11241 0.04769 0.06545 -0.02233 -0.15707 0.04242 -0.16204 0.07878 -0.02211 -0.03128 0.02325 -0.01891 -0.02625 -0.02836 -0.05696 0.02320 -0.02927 -0.00444 0.03208 -0.07369 0.10109 -0.01669 0.04439 0.00729 -0.03728 -0.00659 -0.04849 0.01897 0.09342 -0.02492 0.08167 -0.03817 0.03557 0.07555 -0.12343 0.01668 -0.03101 -0.07205 -0.05154 0.01507 -0.09001 -0.11654 0.30006 0.10402 -0.24631 0.16379 0.43913 0.06996 -0.94770 0.05576 -0.10954 -0.37263 0.87790 -0.09016 -0.04005 0.28646 0.01703 0.01346 -0.00541 -0.00181 0.00866 -0.00055 0.00065 0.00295 0.00080 0.00019 -0.00755 0.00080 0.01564 0.01954 0.00057 -0.03993 0.05579 0.00471 0.05357 -0.04595 -0.12012 0.04979 -0.14175 0.06495 -0.02037 -0.02945 0.31760 -0.41500 -0.45134 0.00526 -0.29656 0.01231 -0.58687 -0.11716 0.64236 -0.61063 1.68359 -0.59279 0.47639 0.25649 0.22467 -0.03312 -0.54455 0.12904 0.70858 -0.37862 0.55212 -0.31560 -0.07274 0.09309 -1.71907 0.43298 -1.38217 -0.02635 0.65353 0.51663 -0.62042 1.11325 -0.91516 -0.48898 0.59499 -0.02442 -0.79919 -0.30609 1.70973 -0.20367 -0.08766 0.57823 -1.85770 0.05125 -0.42405 -0.00213 -0.09364 -0.10304 0.02884 0.01011 0.03894 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.15940 0.83092 0.84268 0.75824 0.90542 0.93000 1.20797 0.06521 0.10820 0.46013 1.17435 0.81420 0.73707 0.50836 0.83184 0.86363 0.90381 0.00687 0.05810 0.13487 1.17422 0.81431 0.72809 0.67129 0.92405 0.87818 0.92330 0.22370 0.13925 0.23932 1.17423 0.81427 0.72830 0.67547 0.88747 0.90677 0.92819 0.16354 0.19825 0.23297 1.17423 0.81439 0.73462 0.67988 0.84434 0.93067 0.93108 0.12164 0.22014 0.21536 0.52470 0.29345 0.51398 0.27704 0.51099 0.25684 0.51766 0.25514 0.51625 0.27973 0.51437 0.27862 0.51157 0.25713 0.51480 0.23849 0.51839 0.24088 0.51988 0.28947 0.51778 0.26006 0.1775 -0.1380 -1.2966 1.3159 -32.2618 -32.0412 -35.3941 -0.4882 -0.6464 1.4851 0.9705 1.1912 -2.1617 -0.4882 -0.6464 1.4851 3.9337 -8.1348 1.0047 2.4509 -0.9417 0.6591 -1.3084 0.5369 -0.6864 1.0493 -410.2862 -203.9198 -71.4923 -11.8715 9.0935 -4.8312 -0.2221 -0.9447 0.5536 -101.2954 -82.5157 -48.7387 -1.6051 2.0584 0.2716 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62.0495 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2)/rA:16NCCCCHHHHHHHHHHH/rB:s1;s2;s2;s1;s2;s3;s3;s3;s4;s4;s4;s1;s5;s5;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 1.485949 0.000000 2.492403 1.544502 0.000000 2.460194 1.542433 2.541089 0.000000 1.475539 2.510883 3.104313 3.820296 0.000000 2.157454 1.122667 2.167883 2.172852 2.737166 0.000000 3.450982 2.190581 1.105671 2.771455 4.105842 2.508859 0.000000 2.726607 2.180767 1.104966 2.803236 3.467899 3.090188 1.798954 0.000000 2.793520 2.208360 1.104877 3.514669 2.839741 2.518842 1.784651 1.790270 0.000000 2.725405 2.202316 3.514113 1.107644 4.060062 2.531490 3.791893 3.821281 4.378987 0.000000 3.429573 2.192816 2.788472 1.104530 4.672441 2.508036 2.560803 3.164215 3.798329 1.787430 0.000000 2.712716 2.182900 2.795111 1.105244 4.152190 3.096353 3.126526 2.603003 3.822397 1.792680 1.794754 0.000000 1.028801 2.083950 3.376635 2.534055 2.084524 2.578494 4.227282 3.583937 3.782458 2.368100 3.585489 2.802055 0.000000 2.129166 2.862607 2.866169 4.279173 1.104735 3.186118 3.886950 3.124394 2.304601 4.752470 5.027713 4.497237 2.980721 0.000000 2.185788 2.793559 3.489871 4.155131 1.118999 2.545633 4.318159 4.127645 3.114235 4.287171 4.868968 4.731244 2.611461 1.793166 0.000000 2.116326 3.441742 4.104202 4.559131 1.104667 3.722502 5.144715 4.295582 3.862524 4.639508 5.514924 4.762143 2.348070 1.777590 1.800224 0.000000 7.3692341 3.5093198 2.6284369 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= 72 72 72 72 72 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 1378 NPrTT= 6693 LenC2= 1371 LenP2D= 5283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 6.06D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 72 72 72 72 72 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -213.277911270766 -213.329242442450 -0.051331171684 -213.451644913964 -0.122402471514 -213.453515568637 -0.001870654673 -213.454943801159 -0.001428232523 -213.454956254300 -0.000012453141 -213.454957962627 -0.000001708326 -213.454914297021 0.000043665605 -213.454914359191 -0.000000062170 -213.454914359255 -0.000000000064 -213.454914361303 -0.000000002048 -213.454914361399 -0.000000000096 -213.454914361405 -0.000000000006 -213.454914361406 0.000000000000 -213.454914361 14 2.126249667716e+02 -8.888818034329e+02 2.661427108641e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4384354. IVT= 35142 IEndB= 35142 NGot= 4160749568 MDV= 4157259921 LenX= 4157259921 LenY= 4157254296 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.98386423e-02 -5.42837112e-02 -5.10108439e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.000807182 0.001015803 0.007353841 -0.012786559 0.000898157 0.009859459 -0.004487282 0.007479445 -0.002488728 -0.004733152 -0.000799124 0.000347130 0.016978382 -0.007731350 0.007647367 0.000105353 0.003661570 -0.015930254 -0.005874058 0.001931747 -0.002425737 0.001451028 -0.002506365 0.005923466 0.005183733 0.003230195 -0.001438323 0.000021970 -0.007545727 -0.001877039 -0.005159268 0.002518602 -0.003408147 0.001308712 0.000311664 0.005907790 -0.001107714 -0.010946546 0.001459002 -0.001429433 0.005122493 0.001231991 0.003328287 0.006905789 -0.013969022 0.006392819 -0.003546351 0.001807206 0.016978382 0.006172410 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -213.460469567155 -213.460480171411 -0.000010604256 -213.460480127377 0.000000044034 -213.460480205254 -0.000000077877 -213.460480206397 -0.000000001143 -213.460480206545 -0.000000000149 -213.460480206547 -0.000000000002 -213.460480207 7 2.122733390085e+02 -8.814147633454e+02 2.626550056016e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4384354. IVT= 35142 IEndB= 35142 NGot= 4160749568 MDV= 4157259921 LenX= 4157259921 LenY= 4157254296 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -13.969873 -9.921116 -9.903602 -9.878809 -9.872618 -0.810451 -0.684823 -0.612328 -0.585383 -0.504140 -0.427153 -0.404954 -0.389934 -0.357393 -0.335845 -0.332565 -0.325426 -0.299946 -0.289880 -0.282652 -0.157931 0.071639 0.104137 0.114328 0.122365 0.125955 0.137949 0.159221 0.164761 0.179063 0.183659 0.194988 0.198962 0.209691 0.218369 0.242199 0.263622 0.277934 0.291921 0.312130 0.330076 0.344996 0.363587 0.379834 0.409549 0.439281 0.459906 0.502003 0.578734 0.669825 0.758257 0.827744 0.875262 0.920117 0.968350 0.990819 1.022796 1.049346 1.053072 1.085208 1.092247 1.122830 1.147449 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15 H 1S 2S 16 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.15938 0.83104 0.83402 0.75812 0.89094 0.93742 1.20900 0.07346 0.13693 0.48213 1.17443 0.81424 0.73556 0.52695 0.81272 0.85702 0.89396 0.00514 0.05248 0.14241 1.17427 0.81432 0.72802 0.67182 0.91468 0.87194 0.91605 0.22246 0.13673 0.22543 1.17426 0.81431 0.72630 0.69072 0.88439 0.89746 0.92239 0.17265 0.19459 0.22958 1.17429 0.81444 0.73336 0.68411 0.82367 0.93236 0.91870 0.11343 0.22697 0.21402 0.51439 0.31201 0.51016 0.28894 0.50800 0.26819 0.51304 0.27071 0.51144 0.28517 0.51027 0.27875 0.50807 0.26504 0.50730 0.23732 0.51448 0.25651 0.51014 0.30276 0.51297 0.26928 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N C C C C H H H H H H H H H H H -0.312438 -0.014900 -0.675724 -0.706643 -0.635333 0.173596 0.200903 0.223810 0.216255 0.203387 0.210973 0.226884 0.255377 0.229006 0.187101 0.217746 0.00000 2.18905795e-02 -1.64018450e-01 -4.06360565e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0556 -0.4169 -1.0329 1.1152 -32.1244 -31.9102 -35.5702 -0.4923 -0.4792 0.4679 1.0772 1.2914 -2.3686 -0.4923 -0.4792 0.4679 3.9488 -10.1821 1.8433 2.7099 -1.4688 0.7398 -1.7339 -0.6233 0.6946 0.3809 -430.6054 -212.2098 -74.3691 -5.7089 13.8605 2.3802 -4.1724 1.9334 -1.6980 -106.4862 -87.0749 -50.6116 -3.1323 4.6342 1.5907 0 -213.4604802 7.261E-9 1.648E-5 0.8008867,0.9601046,-1.7609913,-0.3659867,-0.3562434,0.347871 C01 [X(C4H11N1)] 0.0218906 -0.1640185 -0.4063606 @ -0.000027594 0.000017826 -0.000020526 0.000020418 0.000040315 0.000023123 0.000027192 -0.000025453 -0.000035251 -0.000012658 -0.000039116 0.000006829 -0.000013303 -0.000003391 0.000038259 0.000000234 -0.000002808 -0.000015412 0.000004869 -0.000006592 0.000011077 -0.000004756 0.000005418 0.000011774 -0.000007898 -0.000006201 0.000010395 -0.000001084 0.000013815 -0.000009638 0.000009504 -0.000004756 0.000006861 0.000018179 -0.000002475 0.000005043 0.000005057 0.000007044 -0.000008379 0.000007363 -0.000000077 -0.000002963 -0.000006388 0.000014612 -0.000001304 -0.000019135 -0.000008162 -0.000019886 62.0495 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2)/rA:16NCCCCHHHHHHHHHHH/rB:s1;s2;s2;s1;s2;s3;s3;s3;s4;s4;s4;s1;s5;s5;s5;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000078485 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 62.0495 0 1 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2)/rA:16NCCCCHHHHHHHHHHH/rB:s1;s2;s2;s1;s2;s3;s3;s3;s4;s4;s4;s1;s5;s5;s5;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26318.inp" -scrdir="/scratch/" chk=000078485-Freq.chk nprocshared=8 mem=31GB #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 000078485 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000161 0.000042 0.005605 0.002414 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.660540e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 193.0259244515 72 164 72 21 21 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62.0495 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2)/rA:16NCCCCHHHHHHHHHHH/rB:s1;s2;s2;s1;s2;s3;s3;s3;s4;s4;s4;s1;s5;s5;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 1.485949 0.000000 2.492404 1.544503 0.000000 2.460194 1.542433 2.541089 0.000000 1.475539 2.510883 3.104314 3.820296 0.000000 2.157454 1.122667 2.167883 2.172852 2.737166 0.000000 3.450982 2.190582 1.105671 2.771455 4.105842 2.508859 0.000000 2.726608 2.180767 1.104966 2.803236 3.467899 3.090188 1.798955 0.000000 2.793520 2.208360 1.104877 3.514669 2.839741 2.518842 1.784651 1.790270 0.000000 2.725405 2.202317 3.514114 1.107645 4.060061 2.531490 3.791894 3.821282 4.378987 0.000000 3.429573 2.192817 2.788472 1.104530 4.672441 2.508036 2.560804 3.164215 3.798330 1.787430 0.000000 2.712716 2.182901 2.795111 1.105243 4.152190 3.096353 3.126527 2.603003 3.822397 1.792681 1.794754 0.000000 1.028801 2.083950 3.376636 2.534054 2.084525 2.578494 4.227282 3.583938 3.782459 2.368099 3.585489 2.802054 0.000000 2.129166 2.862606 2.866169 4.279173 1.104735 3.186118 3.886949 3.124393 2.304600 4.752470 5.027714 4.497236 2.980722 0.000000 2.185788 2.793558 3.489872 4.155131 1.118999 2.545633 4.318159 4.127645 3.114235 4.287170 4.868968 4.731243 2.611461 1.793167 0.000000 2.116327 3.441742 4.104202 4.559131 1.104667 3.722502 5.144715 4.295583 3.862524 4.639508 5.514925 4.762143 2.348071 1.777590 1.800224 0.000000 C4H11N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62.0495 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2)/rA:16NCCCCHHHHHHHHHHH/rB:s1;s2;s2;s1;s2;s3;s3;s3;s4;s4;s4;s1;s5;s5;s5;/rC:;;;;;;;;;;;;;;;; 7.3692312 3.5093201 2.6284367 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= 1378 NPrTT= 6693 LenC2= 1371 LenP2D= 5283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 6.06D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 72 72 72 72 72 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -213.294135831048 -213.342139709232 -0.048003878184 -213.457131759386 -0.114992050154 -213.458901985897 -0.001770226511 -213.460466962317 -0.001564976420 -213.460475932107 -0.000008969790 -213.460477658225 -0.000001726118 -213.460481101184 -0.000003442959 -213.460481124626 -0.000000023441 -213.460481124563 0.000000000063 -213.460481125959 -0.000000001397 -213.460481126003 -0.000000000044 -213.460481126006 -0.000000000003 -213.460481126 13 2.122733338226e+02 -8.814147156307e+02 2.626549762305e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4384478. IVT= 35266 IEndB= 35266 NGot= 4160749568 MDV= 4157259797 LenX= 4157259797 LenY= 4157254172 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= 2628 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 4160749332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4373736. 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 2.10D-15 1.96D-09 XBig12= 4.33D+01 2.08D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.10D-15 1.96D-09 XBig12= 1.82D+00 3.32D-01. 48 vectors produced by pass 2 Test12= 2.10D-15 1.96D-09 XBig12= 1.52D-03 5.09D-03. 48 vectors produced by pass 3 Test12= 2.10D-15 1.96D-09 XBig12= 1.33D-07 6.40D-05. 12 vectors produced by pass 4 Test12= 2.10D-15 1.96D-09 XBig12= 1.34D-12 2.16D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 204 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 51.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 58.120 0.078 52.035 0.446 0.646 44.970 79.464 0.808 76.853 1.564 2.364 72.663 (Enter /mnt/data/applications/G09/g09/l716.exe) PT134.900S 2017-06-13T10:10:59.000+02:00 -13.96987 -9.92112 -9.90360 -9.87881 -9.87262 -0.81045 -0.68483 -0.61233 -0.58538 -0.50414 -0.42715 -0.40495 -0.38994 -0.35739 -0.33585 -0.33257 -0.32543 -0.29994 -0.28988 -0.28265 -0.15793 0.07164 0.10414 0.11433 0.12236 0.12596 0.13795 0.15922 0.16476 0.17906 0.18365 0.19499 0.19896 0.20969 0.21837 0.24220 0.26362 0.27793 0.29192 0.31213 0.33008 0.34500 0.36358 0.37983 0.40955 0.43928 0.45990 0.50200 0.57874 0.66983 0.75826 0.82774 0.87526 0.92012 0.96835 0.99082 1.02279 1.04934 1.05307 1.08521 1.09225 1.12283 1.14745 1.20133 1.25837 1.29451 1.46178 22.49492 22.57543 22.64070 22.65131 31.50381 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N C C C C H H H H H H H H H H H -0.312381 -0.014938 -0.675760 -0.706701 -0.635307 0.173601 0.200918 0.223822 0.216263 0.203402 0.210990 0.226905 0.255367 0.228991 0.187083 0.217744 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 N C C C C -0.057013 0.158663 -0.034757 -0.065403 -0.001490 0.00000 -4.17676505e-02 -1.79531271e-01 3.98134548e-01 5.81203968e+01 7.75119380e-02 5.20346751e+01 4.46352089e-01 6.46491193e-01 4.49704980e+01 -23.7056 -0.0008 -0.0003 0.0005 11.7953 15.7905 100.4131 194.1309 210.1056 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 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 100.3568 194.1297 210.0503 254.0491 269.7470 357.1801 431.5312 469.2639 635.0953 795.8138 917.2070 928.5307 951.2601 1068.7971 1084.4571 1100.1189 1158.9353 1183.3904 1212.8019 1323.1905 1335.2294 1371.9397 1387.1320 1436.5766 1446.9196 1458.0273 1466.6898 1474.9379 1477.6034 1491.6609 1496.9132 2825.6360 2864.8121 2972.7630 2981.3728 3020.7368 3064.7039 3074.2170 3078.3412 3084.6066 3090.5399 3444.5743 1.8312 1.0433 1.1649 1.1634 2.1489 2.1331 2.1443 2.3649 1.5116 2.1531 1.1748 1.8586 1.4229 1.5050 2.3994 1.3364 2.2368 2.0563 1.9582 1.4421 1.3292 1.2320 1.2266 1.1605 1.1568 1.0566 1.0551 1.0586 1.0984 1.0574 1.0500 1.0815 1.0570 1.0365 1.0353 1.0733 1.0979 1.0996 1.0991 1.1003 1.0996 1.0746 0.0109 0.0232 0.0303 0.0442 0.0921 0.1603 0.2353 0.3068 0.3592 0.8034 0.5823 0.9441 0.7586 1.0129 1.6625 0.9530 1.7701 1.6967 1.6970 1.4876 1.3962 1.3662 1.3905 1.4111 1.4269 1.3234 1.3373 1.3568 1.4129 1.3862 1.3862 5.0874 5.1112 5.3967 5.4216 5.7701 6.0754 6.1230 6.1365 6.1682 6.1882 7.5120 2.7263 0.5749 1.1583 0.8063 2.1063 0.2365 25.1147 1.0950 104.6931 4.8531 3.4777 0.6164 0.8505 8.3271 10.6589 1.0350 16.8724 18.8162 11.7942 3.5704 35.3473 22.8558 24.7003 4.7230 18.1135 7.1542 2.3821 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