Gaussian 09 GINC-KIMIK2030 CBGUSER 000041473 EM64L-G09RevD.01 9-May-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 148.07909999999998 0 1 AuxInfo=1/0/N:7,8,9,10,11,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:6.2,7.2,10.1,11.1/rA:21O1O1NNN2N2CCCCCHHHHHHHHHH/rB:;;;s1s3;s2s4;;s3s7;s4s7;s3;s4s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24751.inp" -scrdir="/scratch/" chk=000041473.chk nprocshared=4 mem=7GB #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 000041473 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 3 4 4 4 7 7 7 7 8 8 9 9 10 10 10 11 11 5 6 5 8 10 6 9 11 8 9 12 13 14 15 16 17 11 18 19 20 21 1.235 1.2349 1.3109 1.4634 1.4594 1.3149 1.4683 1.4682 1.5324 1.5294 1.0981 1.0979 1.0996 1.0987 1.0983 1.1001 1.537 1.1007 1.0982 1.1 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 6 6 9 1 2 8 8 8 9 9 12 3 3 3 7 7 14 4 4 4 7 7 16 3 3 3 11 11 18 4 4 4 10 10 20 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 10 10 9 11 11 3 4 9 12 13 12 13 13 7 14 15 14 15 15 7 16 17 16 17 17 11 18 19 18 19 19 10 20 21 20 21 21 114.6889 114.4884 115.3501 112.3431 113.7015 114.6295 109.9093 109.9122 115.0479 107.4339 110.1025 108.3764 109.9541 105.4391 117.0902 110.2431 108.0953 106.8672 107.7982 106.2131 112.4766 111.708 108.9458 111.1195 105.9397 106.2678 110.7624 111.155 112.3117 105.8097 111.7867 104.6696 115.3852 109.0315 110.6346 105.7358 109.8188 105.6766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 5 5 5 10 10 10 5 5 5 8 8 8 9 11 6 6 6 11 11 11 6 6 6 9 9 9 9 9 9 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 3 3 3 18 18 18 19 19 19 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 5 5 8 8 8 8 8 8 10 10 10 10 10 10 6 6 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 1 1 7 14 15 7 14 15 11 18 19 11 18 19 2 2 7 16 17 7 16 17 10 20 21 10 20 21 3 14 15 3 14 15 3 14 15 4 16 17 4 16 17 4 16 17 4 20 21 4 20 21 4 20 21 150.0014 -73.347 169.148 46.7362 -68.9588 32.8768 -89.5351 154.77 137.3654 20.0348 -96.8579 -86.2758 156.3936 39.501 150.0039 -77.7345 -158.1508 76.0877 -41.0055 70.0497 -55.7119 -172.8051 169.4781 50.7127 -65.0929 -59.3754 -178.1408 66.0536 44.3647 168.5036 -77.6827 165.1281 -70.733 43.0807 -80.5371 43.6018 157.4155 -85.5645 40.5156 155.516 154.1889 -79.7309 35.2695 39.4147 165.4948 -79.5048 79.1603 -160.2629 -46.688 -160.2772 -39.7005 73.8745 -46.9099 73.6668 -172.7582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3573 LenP2D= 12916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.29D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00289 0.00630 0.00690 0.01009 0.01675 0.02722 0.03023 0.03783 0.04053 0.04397 0.04736 0.04813 0.05133 0.05255 0.05699 0.06037 0.06336 0.07421 0.08452 0.08705 0.08981 0.09367 0.09404 0.09749 0.09809 0.12533 0.12898 0.15593 0.16799 0.21162 0.23101 0.24705 0.24963 0.27883 0.28606 0.29440 0.33012 0.33557 0.33618 0.33680 0.33754 0.33778 0.33808 0.33864 0.33878 0.33900 0.34115 0.34865 0.35565 0.36536 0.40821 0.50176 0.58025 0.67642 0.88631 0.92008 RFO step: Lambda=-1.76183016D-07. 1 2 3 0.00156460 0.00000138 0.00000000 0.00000326 0.00000315 0.00000315 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 A38 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 2.43382 2.42754 2.62963 2.78684 2.79078 2.63980 2.79010 2.78682 2.93564 2.93078 2.09089 2.08932 2.09314 2.08634 2.09152 2.08486 2.92741 2.08811 2.08437 2.08971 2.08934 2.01106 2.12297 2.14583 1.99313 2.14346 2.14469 1.99608 2.00940 2.00463 1.87877 1.93392 1.89593 1.88640 1.85849 1.97513 1.92097 1.83619 1.90938 1.94013 1.87884 1.97082 1.90848 1.84384 1.93142 1.91404 1.89186 1.94523 1.87311 1.90285 1.88937 1.93981 1.91209 1.96582 1.85395 1.91948 1.92498 1.90379 1.89429 3.09714 0.04066 -2.26682 1.87404 -0.14541 0.78843 -1.35390 2.90983 1.49136 -0.57448 -2.64412 -1.55847 2.65888 0.58924 3.09194 0.01499 -1.80718 2.31745 0.28474 1.26972 -0.88883 -2.92155 2.12899 0.01990 -2.02669 -0.94239 -3.05147 1.18513 0.60603 2.75477 -1.45583 2.71992 -1.41453 0.65806 -1.53755 0.61119 2.68378 -1.40727 0.73858 2.82484 2.77143 -1.36590 0.72036 0.76162 2.90747 -1.28946 1.11003 -3.10523 -1.02633 -3.11709 -1.04916 1.02973 -1.01642 1.05150 3.13040 0.00015 0.00010 -0.00003 0.00000 0.00000 0.00005 -0.00006 -0.00003 -0.00006 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00007 -0.00002 -0.00006 0.00005 0.00000 -0.00004 -0.00003 0.00007 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00015 0.00014 0.00010 0.00009 0.00007 0.00016 -0.00001 0.00009 -0.00002 0.00004 0.00010 -0.00011 -0.00003 0.00005 -0.00008 0.00006 0.00013 -0.00002 -0.00008 0.00000 -0.00005 0.00049 0.00005 -0.00062 0.00025 0.00020 -0.00051 -0.00029 0.00008 0.00018 -0.00005 -0.00006 -0.00021 0.00024 -0.00013 -0.00025 0.00002 0.00021 0.00004 0.00003 -0.00002 0.00018 0.00002 0.00009 -0.00015 -0.00027 0.00016 0.00001 0.00036 -0.00006 -0.00043 0.00032 -0.00021 0.00034 0.00015 -0.00012 -0.00016 -0.00026 0.00005 -0.00060 0.00037 0.00073 0.00084 0.00075 -0.00023 -0.00011 -0.00020 -0.00147 -0.00118 -0.00111 -0.00047 -0.00018 -0.00011 -0.00036 0.00009 -0.00048 -0.00042 -0.00066 -0.00088 -0.00082 -0.00106 0.00032 0.00022 0.00014 0.00076 0.00066 0.00058 0.00052 0.00039 0.00040 0.00033 0.00020 0.00021 0.00011 -0.00002 0.00000 -0.00066 -0.00062 -0.00070 -0.00056 -0.00052 -0.00060 -0.00042 -0.00038 -0.00046 0.00059 0.00089 0.00069 0.00077 0.00107 0.00088 0.00044 0.00074 0.00054 0.00005 -0.00002 -0.00015 -0.00009 -0.00012 -0.00008 -0.00026 -0.00020 -0.00024 0.00001 -0.00005 0.00012 0.00002 -0.00005 0.00011 -0.00004 -0.00007 -0.00001 0.00005 -0.00001 0.00007 0.00004 0.00005 -0.00016 0.00009 -0.00015 0.00008 0.00017 0.00000 -0.00011 -0.00006 -0.00003 0.00002 0.00016 0.00003 -0.00009 0.00012 -0.00007 0.00003 -0.00003 0.00003 0.00015 0.00012 -0.00029 0.00003 0.00007 -0.00009 0.00025 -0.00012 -0.00005 -0.00010 0.00002 -0.00002 0.00010 -0.00006 0.00015 0.00006 -0.00006 -0.00018 0.00009 0.00100 -0.00049 -0.00056 -0.00061 -0.00140 -0.00147 -0.00153 -0.00084 -0.00079 -0.00068 0.00013 0.00018 0.00030 0.00038 -0.00005 -0.00149 -0.00172 -0.00151 -0.00107 -0.00130 -0.00109 0.00148 0.00139 0.00157 0.00101 0.00093 0.00110 0.00145 0.00157 0.00161 0.00136 0.00148 0.00152 0.00134 0.00146 0.00151 -0.00067 -0.00038 -0.00044 -0.00053 -0.00025 -0.00031 -0.00067 -0.00038 -0.00044 0.00020 0.00022 0.00000 0.00014 0.00016 -0.00007 0.00007 0.00009 -0.00014 0.00020 0.00012 -0.00005 0.00001 -0.00005 0.00008 -0.00027 -0.00011 -0.00026 0.00005 0.00005 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00006 -0.00003 -0.00003 0.00000 0.00002 0.00053 0.00010 -0.00078 0.00035 0.00007 -0.00042 -0.00012 0.00008 0.00008 -0.00011 -0.00009 -0.00019 0.00039 -0.00010 -0.00032 0.00013 0.00013 0.00007 0.00000 0.00001 0.00033 0.00013 -0.00020 -0.00013 -0.00020 0.00006 0.00026 0.00024 -0.00011 -0.00053 0.00034 -0.00022 0.00044 0.00008 0.00003 -0.00010 -0.00032 -0.00014 -0.00052 0.00137 0.00024 0.00028 0.00014 -0.00163 -0.00159 -0.00173 -0.00232 -0.00197 -0.00179 -0.00035 0.00000 0.00018 0.00002 0.00003 -0.00197 -0.00214 -0.00217 -0.00195 -0.00212 -0.00215 0.00180 0.00161 0.00171 0.00178 0.00159 0.00169 0.00196 0.00196 0.00201 0.00169 0.00168 0.00173 0.00145 0.00145 0.00150 -0.00132 -0.00100 -0.00114 -0.00109 -0.00077 -0.00091 -0.00108 -0.00076 -0.00090 0.00079 0.00111 0.00069 0.00091 0.00123 0.00081 0.00051 0.00083 0.00040 2.43402 2.42767 2.62958 2.78684 2.79073 2.63988 2.78983 2.78671 2.93538 2.93083 2.09095 2.08933 2.09313 2.08634 2.09154 2.08488 2.92746 2.08808 2.08434 2.08971 2.08936 2.01159 2.12307 2.14505 1.99348 2.14354 2.14426 1.99596 2.00948 2.00471 1.87866 1.93382 1.89574 1.88680 1.85839 1.97481 1.92110 1.83632 1.90945 1.94013 1.87884 1.97115 1.90861 1.84363 1.93129 1.91383 1.89193 1.94549 1.87336 1.90274 1.88884 1.94015 1.91187 1.96626 1.85403 1.91951 1.92488 1.90347 1.89416 3.09663 0.04203 -2.26658 1.87433 -0.14527 0.78679 -1.35548 2.90810 1.48904 -0.57645 -2.64590 -1.55882 2.65888 0.58942 3.09196 0.01501 -1.80914 2.31531 0.28257 1.26777 -0.89096 -2.92370 2.13079 0.02151 -2.02497 -0.94061 -3.04989 1.18681 0.60800 2.75673 -1.45382 2.72161 -1.41284 0.65980 -1.53610 0.61263 2.68528 -1.40860 0.73757 2.82371 2.77034 -1.36667 0.71946 0.76053 2.90670 -1.29035 1.11082 -3.10412 -1.02565 -3.11618 -1.04793 1.03054 -1.01591 1.05233 3.13080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000027 0.006923 0.001565 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.826140e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 3 4 4 4 7 7 7 7 8 8 9 9 10 10 10 11 11 5 6 5 8 10 6 9 11 8 9 12 13 14 15 16 17 11 18 19 20 21 1.2879 1.2846 1.3915 1.4747 1.4768 1.3969 1.4765 1.4747 1.5535 1.5509 1.1065 1.1056 1.1076 1.104 1.1068 1.1033 1.5491 1.105 1.103 1.1058 1.1056 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 8 6 6 9 1 2 8 8 8 9 9 12 3 3 3 7 7 14 4 4 4 7 7 16 3 3 3 11 11 18 4 4 4 10 10 20 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 10 10 9 11 11 3 4 9 12 13 12 13 13 7 14 15 14 15 15 7 16 17 16 17 17 11 18 19 18 19 19 10 20 21 20 21 21 115.2253 121.6375 122.9467 114.1977 122.8115 122.8815 114.3671 115.13 114.8568 107.6454 110.8054 108.6285 108.083 106.4836 113.1668 110.0633 105.2057 109.3996 111.1612 107.6493 112.9199 109.3478 105.6441 110.6621 109.6662 108.3958 111.4533 107.3216 109.0251 108.2527 111.1427 109.5549 112.6334 106.2233 109.9779 110.2934 109.0793 108.535 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 8 10 5 5 5 10 10 10 5 5 5 8 8 8 9 11 6 6 6 11 11 11 6 6 6 9 9 9 9 9 9 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 3 3 3 18 18 18 19 19 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 5 5 8 8 8 8 8 8 10 10 10 10 10 10 6 6 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 1 1 7 14 15 7 14 15 11 18 19 11 18 19 2 2 7 16 17 7 16 17 10 20 21 10 20 21 3 14 15 3 14 15 3 14 15 4 16 17 4 16 17 4 16 17 4 20 21 4 20 21 4 20 177.4533 2.3295 -129.8793 107.3748 -8.3315 45.1734 -77.5725 166.7213 85.4488 -32.915 -151.4967 -89.2936 152.3426 33.7609 177.1551 0.8587 -103.5436 132.7801 16.3142 72.7498 -50.9265 -167.3924 121.9821 1.1404 -116.1205 -53.9947 -174.8365 67.9027 34.7232 157.8367 -83.4126 155.8402 -81.0464 37.7043 -88.0951 35.0184 153.769 -80.6308 42.3173 161.8515 158.7915 -78.2603 41.2738 43.6373 166.5855 -73.8804 63.5999 -177.9167 -58.8046 -178.5961 -60.1127 58.9994 -58.2367 60.2467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07909999999998 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3.615664 3.017164 2.726618 3.396260 1.103001 2.202040 4.079791 2.725311 2.812369 3.757890 3.931882 4.298316 1.803740 0.000000 4.065456 2.213508 3.453835 2.075785 4.255054 2.543204 4.166377 4.382243 3.459870 2.193373 1.105827 5.223599 4.081410 4.957139 5.199985 3.818202 4.138946 2.506971 2.550732 0.000000 2.840826 3.457384 2.738424 2.123998 3.064846 3.215810 3.850712 3.808861 2.948175 2.177590 1.105632 4.803499 4.244982 4.660652 4.299545 2.758235 3.796032 2.481089 3.102971 1.795157 0.000000 1.8628855 0.7737193 0.6152037 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3579 LenP2D= 12936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.10D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 130 130 130 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -564.823829268729 -564.874226309984 -0.050397041255 -564.819066397326 0.055159912658 -564.698922784601 0.120143612724 -565.027987845558 -0.329065060957 -565.036100345504 -0.008112499946 -565.037509194706 -0.001408849202 -565.037727607392 -0.000218412685 -565.037784927835 -0.000057320443 -565.037788927962 -0.000004000128 -565.037948835316 -0.000159907354 -565.037948543058 0.000000292259 -565.037949073673 -0.000000530616 -565.037949035545 0.000000038129 -565.037949122299 -0.000000086754 -565.037949124563 -0.000000002265 -565.037949124672 -0.000000000109 -565.037949124747 -0.000000000075 -565.037949124743 0.000000000004 -565.037949125 19 5.638857905118e+02 -2.628574622630e+03 8.459913362364e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.21250051e-01 -1.26690240e+00 4.26190504e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.029305201 0.076956702 -0.016361932 -0.047696337 0.059969088 0.027592019 -0.086546202 -0.040784027 0.025705030 0.093689228 -0.034495201 0.010677832 0.079353556 -0.040950034 -0.006464290 -0.064562293 -0.030914420 -0.041867890 0.002769659 0.009193827 0.003292886 0.008775232 -0.021848802 0.005400772 -0.002970790 -0.014532779 -0.008549893 -0.025965321 0.021709229 -0.014306983 0.005434607 0.022279238 0.028245051 0.002091843 -0.004001379 -0.002105623 -0.004759821 0.001759194 0.003851608 0.007452014 -0.002132373 0.005042603 0.003470784 0.001899159 -0.004534463 0.005597085 0.001272839 -0.007839105 -0.006577514 0.005031168 -0.000661319 0.006746668 -0.000015548 -0.005424454 -0.003139488 -0.007393593 0.003166078 -0.007586002 -0.000115964 0.001713956 0.005117889 -0.002886325 -0.006571883 0.093689228 0.028939382 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -565.149591969182 -565.149636345385 -0.000044376202 -565.149620498192 0.000015847193 -565.149636722767 -0.000016224575 -565.149723207806 -0.000086485039 -565.149722548635 0.000000659170 -565.149723395446 -0.000000846811 -565.149723372498 0.000000022948 -565.149723485020 -0.000000112522 -565.149723485913 -0.000000000893 -565.149723487038 -0.000000001125 -565.149723487053 -0.000000000015 -565.149723487064 -0.000000000011 -565.149723487 13 5.627481999659e+02 -2.615995791702e+03 8.405543392957e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 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 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 -18.785428 -18.783040 -14.119316 -14.116492 -14.080517 -14.075619 -9.965854 -9.965559 -9.963487 -9.957913 -9.935273 -1.048969 -1.045481 -0.902078 -0.881585 -0.753302 -0.732803 -0.676888 -0.660377 -0.610404 -0.542518 -0.520867 -0.484573 -0.472872 -0.467302 -0.456378 -0.442502 -0.420138 -0.410311 -0.399147 -0.377316 -0.370046 -0.367850 -0.357580 -0.344792 -0.339949 -0.326534 -0.323093 -0.245196 -0.233120 -0.197527 -0.194097 -0.103833 -0.097466 0.051339 0.060475 0.063991 0.076683 0.081841 0.084767 0.096318 0.104957 0.113422 0.128088 0.134841 0.143450 0.149753 0.167941 0.173959 0.189405 0.190347 0.198654 0.213844 0.216562 0.226122 0.241155 0.246221 0.265161 0.295779 0.306750 0.321695 0.334840 0.354627 0.363420 0.370961 0.375641 0.401229 0.416640 0.442051 0.449126 0.474002 0.486493 0.512136 0.514856 0.539973 0.566261 0.627745 0.640753 0.658929 0.675882 0.701287 0.709739 0.729877 0.749051 0.776035 0.802631 0.823744 0.851931 0.874796 0.911097 0.931646 0.965928 0.995161 1.014734 1.051705 1.063039 1.100657 1.111561 1.114915 1.125285 1.157788 1.167869 1.236199 1.295204 1.358754 1.408530 1.472577 1.601002 1.633921 22.419869 22.500156 22.545725 22.605673 22.624475 31.281391 31.291153 31.417282 31.454381 41.471194 41.480980 29.117348 29.117350 22.049620 22.049656 22.045400 22.045719 15.958196 15.957810 15.958166 15.957461 15.957487 2.431876 2.454934 2.070742 2.240907 1.457044 1.850542 1.899622 1.737597 1.828956 1.469881 1.751648 1.228118 1.683107 1.313934 1.728041 2.064661 1.338566 1.240107 1.466997 1.552467 1.472186 1.642240 1.374959 1.388897 1.389768 1.939278 1.980641 2.046854 2.089792 2.505921 2.519603 2.494780 2.489847 1.685700 1.275227 2.106510 1.396472 1.617739 1.289301 1.520498 1.411141 1.711283 1.522478 1.584035 1.490430 1.581693 2.154726 1.417100 1.948721 2.199364 1.667135 2.121739 1.508872 1.376470 1.786475 1.283266 1.433704 1.597279 1.677535 1.943652 2.285606 2.874286 2.731106 1.987988 2.448347 2.662841 2.018204 2.163426 2.180641 1.799072 2.160480 1.959145 2.089605 2.316385 2.189458 2.250552 2.333390 2.268362 2.381350 2.538815 2.357358 2.428125 2.341563 2.663919 2.420983 2.701057 2.734507 2.888382 2.838648 2.766675 2.808342 2.900299 2.844422 3.041235 2.645426 2.684876 2.747627 2.768756 2.790249 3.191735 3.044912 3.443096 3.154775 2.928082 3.627963 3.698862 4.883441 4.847308 57.415744 57.411257 57.392511 57.383406 57.381920 80.092451 80.093406 80.058390 80.058558 105.849191 105.847424 5.627481999659D+02 PT1393.100S Tue May 9 06:28:02 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N N C C C C C H H H H H H H H H H -0.213003 -0.208796 -0.016052 -0.024748 0.038104 0.047824 -0.436108 -0.408421 -0.384652 -0.434758 -0.386665 0.234579 0.236981 0.243212 0.245139 0.228988 0.242967 0.260379 0.243479 0.243818 0.247732 0.00000 -14.07562 -9.96585 -9.96556 -9.96349 -9.95791 -9.93527 -1.04897 -1.04548 -0.90208 -0.88158 -0.75330 -0.73280 -0.67689 -0.66038 -0.61040 -0.54252 -0.52087 -0.48457 -0.47287 -0.46730 -0.45638 -0.44250 -0.42014 -0.41031 -0.39915 -0.37732 -0.37005 -0.36785 -0.35758 -0.34479 -0.33995 -0.32653 -0.32309 -0.24520 -0.23312 -0.19753 -0.19410 -0.10383 -0.09747 0.05134 0.06048 0.06399 0.07668 0.08184 0.08477 0.09632 0.10496 0.11342 0.12809 0.13484 0.14345 0.14975 0.16794 0.17396 0.18941 0.19035 0.19865 0.21384 0.21656 0.22612 0.24115 0.24622 0.26516 0.29578 0.30675 0.32170 0.33484 0.35463 0.36342 0.37096 0.37564 0.40123 0.41664 0.44205 0.44913 0.47400 0.48649 0.51214 0.51486 0.53997 0.56626 0.62774 0.64075 0.65893 0.67588 0.70129 0.70974 0.72988 0.74905 0.77603 0.80263 0.82374 0.85193 0.87480 0.91110 0.93165 0.96593 0.99516 1.01473 1.05170 1.06304 1.10066 1.11156 1.11491 1.12529 1.15779 1.16787 1.23620 1.29520 1.35875 1.40853 1.47258 1.60100 1.63392 22.41987 22.50016 22.54572 22.60567 22.62448 31.28139 31.29115 31.41728 31.45438 41.47119 41.48098 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 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-0.25775 0.59052 -1.10017 -0.11950 0.40374 0.18408 -0.27839 -0.67315 -0.33234 -0.35183 0.63268 -1.24247 0.66210 -0.64363 0.87974 0.56819 0.11749 -0.01788 0.05729 -2.55354 -0.48753 -0.23488 -0.07872 1.31411 -0.78870 1.78550 0.19316 0.11422 0.55338 0.04507 -0.32816 -0.24905 0.64120 0.00710 -0.39355 -0.09383 -0.14319 -0.02366 -0.11046 -0.07768 0.02159 0.00669 -0.00197 0.01520 0.01166 -0.03784 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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|21 H 1S|2S 1.13272 0.85894 0.98733 0.93055 1.21039 0.94061 1.15007 0.43707 0.20360 0.42237 1.13272 0.85894 0.98771 0.92862 1.27772 1.02255 1.00140 0.44537 0.26480 0.35509 1.15943 0.83082 0.84958 0.67036 1.00714 0.96319 1.03797 0.20441 0.09624 0.23924 1.15943 0.83084 0.84921 0.67465 0.92080 0.98093 1.10512 0.04829 0.13258 0.35734 1.16052 0.82960 0.96367 0.84342 0.86463 0.97671 0.83888 0.20506 0.05973 0.20677 1.16053 0.82959 0.96433 0.84483 0.87330 1.01365 0.79091 0.13808 0.12970 0.20419 1.17429 0.81425 0.72649 0.61844 0.85360 0.90742 0.90192 0.06565 0.17334 0.15140 1.17431 0.81426 0.73624 0.61468 0.91357 0.75299 0.97175 0.10850 0.05364 0.23161 1.17430 0.81427 0.73439 0.64119 0.95059 0.79298 0.89813 0.15369 0.07017 0.13288 1.17429 0.81429 0.73509 0.63098 0.86013 0.89561 0.89248 0.09891 0.14923 0.15470 1.17426 0.81429 0.73293 0.62644 0.86178 0.84790 0.94505 0.08719 0.10012 0.18885 0.51013 0.25786 0.51193 0.25728 0.51256 0.25192 0.50964 0.23911 0.51026 0.26040 0.50911 0.24217 0.50246 0.22476 0.51090 0.25137 0.50028 0.23189 0.50759 0.22864 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N N C C C C C H H H H H H H H H H -0.273661 -0.274905 -0.058379 -0.059179 0.050996 0.050889 -0.386803 -0.371569 -0.362593 -0.405717 -0.378801 0.232007 0.230794 0.235520 0.251246 0.229336 0.248715 0.272779 0.237724 0.267830 0.263772 0.00000 4.38182917e-01 -1.48961421e+00 4.63512781e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1137 -3.7862 1.1781 4.1187 -91.8940 -61.3742 -63.1768 -1.6622 9.1444 1.6347 -19.7457 10.7741 8.9715 -1.6622 9.1444 1.6347 30.2184 -4.3384 2.3863 -0.0405 -26.4443 4.3081 -1.9893 0.4253 1.6407 8.1718 -1728.4466 -613.2387 -209.5652 18.6004 139.4158 -2.8350 12.0351 60.7121 -0.1624 -377.3825 -288.7179 -141.2219 4.4395 37.5034 1.2546 0 -565.1497235 7.916E-9 4.517E-5 -14.6804406,8.0103161,6.6701245,-1.2358082,6.7986355,1.2153699 C01 [X(C5H10N4O2)] 0.4381829 -1.4896142 0.4635128 @ 0.000019388 0.000149118 0.000017163 -0.000060332 0.000063890 0.000027889 0.000134513 0.000019636 -0.000050539 -0.000036877 -0.000071653 -0.000057743 -0.000065824 -0.000133715 0.000007868 0.000006045 -0.000024268 -0.000056414 0.000051919 0.000054534 -0.000002247 -0.000088379 -0.000032604 0.000076612 0.000057788 0.000083196 0.000013660 -0.000027950 -0.000053559 -0.000014402 -0.000016193 -0.000034792 -0.000008445 0.000001992 -0.000012107 0.000009246 0.000008594 -0.000002991 0.000015989 -0.000002168 -0.000011398 0.000009443 0.000004169 0.000010205 0.000014727 0.000014577 0.000001215 -0.000006245 0.000008879 -0.000011112 0.000006198 -0.000039245 0.000009802 0.000008924 0.000004672 -0.000004894 0.000002350 0.000007864 -0.000000583 -0.000013849 0.000016568 0.000002081 -0.000000185 148.07909999999998 AuxInfo=1/0/N:7,8,9,10,11,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:6.2,7.2,10.1,11.1/rA:21O1O1NNN2N2CCCCCHHHHHHHHHH/rB:;;;s1s3;s2s4;;s3s7;s4s7;s3;s4s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000041473 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H10N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 148.07909999999998 0 1 AuxInfo=1/0/N:7,8,9,10,11,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:6.2,7.2,10.1,11.1/rA:21O1O1NNN2N2CCCCCHHHHHHHHHH/rB:;;;s1s3;s2s4;;s3s7;s4s7;s3;s4s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25451.inp" -scrdir="/scratch/" chk=000041473-Freq.chk nprocshared=4 mem=7GB #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 000041473 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000280 0.000082 0.003959 0.001292 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.049137e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 647.5435095870 130 304 130 42 42 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 21 21 21 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 0 148.07909999999998 AuxInfo=1/0/N:7,8,9,10,11,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:6.2,7.2,10.1,11.1/rA:21O1O1NNN2N2CCCCCHHHHHHHHHH/rB:;;;s1s3;s2s4;;s3s7;s4s7;s3;s4s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.054471 0.000000 2.252548 4.947031 0.000000 4.376631 2.264007 3.022692 0.000000 1.287922 5.967641 1.391539 4.000564 0.000000 5.706304 1.284601 4.338978 1.396920 5.385591 0.000000 4.632864 4.463455 2.527978 2.523642 3.620303 3.399277 0.000000 3.576746 5.341394 1.474729 3.306719 2.420819 4.475240 1.553473 0.000000 4.527029 3.575667 2.905445 1.476459 3.788650 2.412902 1.550904 2.616119 0.000000 2.699327 3.903784 1.476815 2.516522 2.504652 3.632854 3.070306 2.593213 3.122235 0.000000 3.315633 2.742698 2.500841 1.474721 3.301899 2.521665 3.290241 3.415087 2.592091 1.549116 0.000000 5.439921 5.307264 3.413916 3.428449 4.316169 4.142047 1.106454 2.163231 2.173898 4.147869 4.337159 0.000000 5.227924 4.109389 3.032445 2.642256 4.319467 3.176021 1.105619 2.203589 2.166143 3.155775 3.434611 1.772243 0.000000 4.176529 5.887752 2.126607 4.082804 3.072608 5.113080 2.187059 1.107643 3.523761 3.021227 4.123239 2.636932 2.397103 0.000000 3.650249 6.198244 2.061027 4.026266 2.371250 5.249473 2.206915 1.104044 3.080342 3.439916 4.152275 2.384596 3.087894 1.785307 0.000000 4.046246 4.287242 2.860640 2.118412 3.337178 3.218259 2.200373 2.762559 1.106783 3.368709 2.825500 2.645067 3.084478 3.830440 2.875282 0.000000 5.596093 3.657532 3.996605 2.067760 4.860266 2.379103 2.184986 3.532840 1.103262 4.145094 3.443696 2.391613 2.590281 4.351059 3.914116 1.792442 0.000000 2.333001 4.543617 2.091334 3.445986 2.616867 4.500118 4.134751 3.428961 4.150968 1.104980 2.166334 5.188065 4.227842 3.741869 4.145134 4.249560 5.183550 0.000000 3.694926 3.830054 2.111776 2.785574 3.353815 3.615664 3.017163 2.726618 3.396261 1.103001 2.202040 4.079791 2.725310 2.812369 3.757890 3.931882 4.298316 1.803740 0.000000 4.065456 2.213509 3.453835 2.075785 4.255054 2.543204 4.166376 4.382242 3.459870 2.193373 1.105827 5.223599 4.081410 4.957139 5.199985 3.818202 4.138946 2.506971 2.550733 0.000000 2.840826 3.457385 2.738424 2.123998 3.064846 3.215811 3.850712 3.808861 2.948176 2.177590 1.105632 4.803499 4.244982 4.660652 4.299545 2.758235 3.796033 2.481089 3.102971 1.795157 0.000000 C5H10N4O2 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 0 148.07909999999998 AuxInfo=1/0/N:7,8,9,10,11,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:6.2,7.2,10.1,11.1/rA:21O1O1NNN2N2CCCCCHHHHHHHHHH/rB:;;;s1s3;s2s4;;s3s7;s4s7;s3;s4s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 1.8628856 0.7737193 0.6152036 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= 3741 NPrTT= 19176 LenC2= 3579 LenP2D= 12936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.10D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -564.893987937562 -564.887202205071 0.006785732490 -564.964060211447 -0.076858006375 -564.305384668405 0.658675543042 -565.101022518489 -0.795637850084 -565.137448320213 -0.036425801724 -565.148810354867 -0.011362034655 -565.149352137665 -0.000541782798 -565.149607400657 -0.000255262991 -565.149616242593 -0.000008841936 -565.149618398039 -0.000002155446 -565.149754596797 -0.000136198758 -565.149752182005 0.000002414792 -565.149754798284 -0.000002616279 -565.149754818929 -0.000000020645 -565.149754848922 -0.000000029994 -565.149754850272 -0.000000001349 -565.149754851009 -0.000000000737 -565.149754851084 -0.000000000076 -565.149754851088 -0.000000000004 -565.149754851 20 5.627480474248e+02 -2.615995708942e+03 8.405543970794e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387076. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.60D-15 1.52D-09 XBig12= 2.60D+02 1.00D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.60D-15 1.52D-09 XBig12= 2.74D+02 3.65D+00. 63 vectors produced by pass 2 Test12= 5.60D-15 1.52D-09 XBig12= 1.12D+00 1.09D-01. 63 vectors produced by pass 3 Test12= 5.60D-15 1.52D-09 XBig12= 4.64D-04 2.45D-03. 38 vectors produced by pass 4 Test12= 5.60D-15 1.52D-09 XBig12= 6.46D-08 3.11D-05. 4 vectors produced by pass 5 Test12= 5.60D-15 1.52D-09 XBig12= 6.19D-12 2.72D-07. 2 vectors produced by pass 6 Test12= 5.60D-15 1.52D-09 XBig12= 9.56D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 296 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.596 0.106 94.346 10.455 0.487 65.725 227.106 2.230 192.085 50.964 8.191 124.166 (Enter /mnt/data/applications/G09/g09/l716.exe) PT701.800S Tue May 9 06:31:07 2017 -18.78543 -18.78304 -14.11931 -14.11648 -14.08052 -14.07562 -9.96586 -9.96557 -9.96349 -9.95792 -9.93528 -1.04897 -1.04548 -0.90208 -0.88158 -0.75330 -0.73280 -0.67689 -0.66038 -0.61040 -0.54252 -0.52087 -0.48458 -0.47288 -0.46730 -0.45638 -0.44250 -0.42014 -0.41031 -0.39915 -0.37732 -0.37005 -0.36785 -0.35758 -0.34479 -0.33995 -0.32653 -0.32309 -0.24519 -0.23312 -0.19753 -0.19410 -0.10383 -0.09746 0.05133 0.06047 0.06398 0.07667 0.08183 0.08477 0.09631 0.10495 0.11342 0.12809 0.13484 0.14345 0.14975 0.16794 0.17395 0.18940 0.19034 0.19866 0.21385 0.21656 0.22612 0.24115 0.24623 0.26516 0.29575 0.30672 0.32168 0.33483 0.35463 0.36342 0.37094 0.37564 0.40123 0.41664 0.44205 0.44912 0.47401 0.48651 0.51216 0.51487 0.53997 0.56626 0.62774 0.64074 0.65891 0.67587 0.70127 0.70973 0.72988 0.74904 0.77603 0.80264 0.82374 0.85192 0.87478 0.91110 0.93163 0.96591 0.99516 1.01471 1.05169 1.06304 1.10066 1.11156 1.11491 1.12529 1.15779 1.16787 1.23621 1.29520 1.35875 1.40853 1.47260 1.60103 1.63393 22.41986 22.50015 22.54572 22.60566 22.62447 31.28140 31.29116 31.41728 31.45438 41.47120 41.48098 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 O O N N N N C C C C C H H H H H H H H H H -0.273663 -0.274930 -0.058370 -0.059050 0.051000 0.050931 -0.386680 -0.371589 -0.362806 -0.405712 -0.379102 0.232001 0.230779 0.235520 0.251250 0.229389 0.248747 0.272798 0.237758 0.267884 0.263845 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 N N N C C C C C -0.273663 -0.274930 -0.058370 -0.059050 0.051000 0.050931 0.076100 0.115181 0.115330 0.104844 0.152627 0.00000 -4.21817100e-01 1.48797684e+00 4.83922682e-01 1.11596442e+02 1.06179102e-01 9.43459851e+01 1.04548729e+01 4.87046498e-01 6.57251816e+01 -2.3953 -0.0006 0.0007 0.0007 7.6392 16.2026 53.3137 58.7195 117.2938 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 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