Gaussian 09 GINC-KIMIK2124 CBGUSER 000029049 EM64L-G09RevD.01 3-May-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 190.09259999999995 0 1 AuxInfo=1/0/N:14,13,12,11,10,8,9,6,7,5,3,4,2,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1,13.1/rA:19OO1O1O1NN2NC3C3C3C3C3C3CHHHHH/rB:;;;s1s2;s1;s3s4;s6;s7s8;s5s8;s9;s10;s11s12;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31751.inp" -scrdir="/scratch/" chk=000029049.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 000029049 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 6 7 8 8 9 10 11 11 12 12 13 14 14 14 5 6 5 7 7 10 8 9 9 10 11 12 13 14 13 15 16 17 18 19 1.424 1.3853 1.251 1.2577 1.2576 1.3303 1.3407 1.414 1.4069 1.4445 1.4104 1.3895 1.4268 1.5004 1.4078 1.0811 1.0902 1.0947 1.097 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 1 1 2 1 3 3 4 6 6 9 7 7 8 5 5 8 9 9 13 10 10 13 11 11 12 11 11 11 17 17 18 1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 6 2 10 10 8 4 9 9 9 10 10 8 11 11 8 12 12 13 14 14 13 15 15 12 16 16 17 18 19 18 19 19 107.9298 116.2082 108.4079 135.3839 107.5708 121.5575 119.2141 119.2285 129.8231 109.217 120.96 121.4942 124.6913 113.8145 106.8745 127.0694 126.0561 123.5546 119.3093 117.136 111.9298 125.1533 122.9169 123.6851 119.199 117.1159 111.4825 110.8418 111.4782 105.4741 111.7672 105.4692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 1 1 2 2 1 1 3 3 4 4 6 6 10 10 6 6 9 9 7 7 8 8 5 5 8 8 9 9 14 14 9 9 9 13 13 13 10 10 15 15 1 1 1 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 5 5 6 10 10 10 10 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 13 2 10 8 8 12 8 12 9 10 8 11 8 11 7 11 7 11 5 12 5 12 13 14 13 14 13 15 13 15 12 16 12 16 17 18 19 17 18 19 11 16 11 16 -179.9852 0.0172 -0.0112 -0.0157 179.9855 179.9874 -0.0114 -179.9941 0.0016 179.9798 0.01 -0.0495 179.9807 0.0097 179.9825 -179.9856 -0.0127 0.0091 -179.9921 -179.9948 0.004 179.9852 0.0597 0.0134 -179.9122 -179.9965 -0.0012 0.0049 -179.9998 -0.0049 -179.988 179.9222 -0.0609 62.7909 179.9603 -62.879 -117.1394 0.03 117.1907 -0.0045 179.9789 -179.9999 -0.0165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 114 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 19 19 19 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= 4465 NPrTT= 23745 LenC2= 4144 LenP2D= 14758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.28D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00761 0.01417 0.01506 0.01614 0.01803 0.01840 0.01869 0.01933 0.01992 0.02048 0.02105 0.02174 0.02296 0.04625 0.06783 0.07181 0.09847 0.15455 0.15813 0.16012 0.16018 0.16081 0.21114 0.22342 0.23256 0.24933 0.25002 0.25176 0.25580 0.26536 0.28456 0.32284 0.33298 0.34269 0.34289 0.34791 0.35288 0.36012 0.38193 0.41176 0.41850 0.42938 0.43489 0.45950 0.50616 0.53772 0.54613 0.72730 0.77598 0.80500 0.81292 RFO step: Lambda=-1.06223235D-05. 1 2 3 0.00133072 0.00000227 0.00000000 0.00000257 0.00000137 0.00000137 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.02702 2.65937 2.38259 2.45028 2.43803 2.58047 2.58981 2.78703 2.74062 2.73312 2.66823 2.68549 2.74264 2.86230 2.62468 2.06665 2.06748 2.08574 2.08347 2.08574 1.88517 2.11346 1.79477 2.37495 1.86194 2.15719 2.07868 2.04730 2.26360 1.96075 2.05884 2.05615 2.13200 2.09503 1.92214 2.21771 2.14333 2.07160 2.18365 2.02794 2.04162 2.10454 2.13702 2.15595 2.04644 2.08080 1.94920 1.92159 1.94922 1.90502 1.83129 1.90500 -3.14155 0.00007 -0.00010 -0.00001 3.14157 -3.14157 0.00001 -3.14150 0.00010 -3.13925 0.00224 -0.00249 3.13900 0.00000 -3.14150 3.14157 0.00008 -0.00006 3.14155 3.14155 -0.00003 -3.14158 0.00005 -0.00009 3.14153 -3.14158 0.00001 0.00000 3.14159 0.00006 -3.14154 -3.14157 0.00003 1.02243 -3.14149 -1.02223 -2.11913 0.00013 2.11939 -0.00001 3.14158 3.14159 -0.00001 -0.00006 -0.00142 0.00076 0.00024 0.00047 0.00029 0.00017 -0.00052 -0.00033 -0.00017 -0.00041 -0.00049 -0.00028 -0.00013 0.00018 -0.00005 0.00000 -0.00006 -0.00021 -0.00007 -0.00003 0.00033 -0.00001 -0.00032 0.00053 -0.00019 -0.00012 0.00032 0.00022 -0.00035 0.00013 0.00041 -0.00039 -0.00002 -0.00015 0.00021 -0.00006 0.00002 -0.00045 0.00042 -0.00002 0.00007 -0.00004 -0.00004 0.00012 -0.00008 -0.00011 0.00001 -0.00013 0.00007 0.00008 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00023 0.00023 0.00024 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00741 -0.00493 0.00020 0.00043 0.00027 -0.00039 -0.00027 0.00026 0.00073 0.00098 0.00027 0.00048 -0.00022 0.00056 -0.00026 0.00019 0.00003 0.00004 0.00043 0.00004 -0.00050 0.00047 -0.00172 0.00125 0.00191 0.00017 -0.00008 -0.00010 0.00001 -0.00029 0.00029 -0.00021 0.00022 -0.00001 0.00060 0.00041 -0.00101 -0.00018 0.00015 0.00003 0.00065 -0.00022 -0.00043 0.00026 -0.00018 -0.00009 0.00001 -0.00034 0.00002 0.00010 0.00013 0.00010 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00002 0.00004 0.00044 0.00041 -0.00039 -0.00042 0.00000 0.00003 -0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00014 0.00005 -0.00004 0.00011 0.00001 -0.00007 0.00001 0.00001 0.00001 0.00000 -0.00089 -0.00373 0.00091 0.00009 0.00039 0.00037 0.00001 -0.00143 -0.00088 -0.00004 -0.00028 -0.00121 -0.00090 -0.00036 0.00068 -0.00027 0.00000 -0.00028 -0.00061 -0.00029 -0.00037 0.00125 0.00014 -0.00139 0.00205 -0.00130 0.00019 0.00113 0.00075 -0.00171 0.00097 0.00124 -0.00037 -0.00087 -0.00010 0.00043 -0.00033 0.00039 -0.00121 0.00082 -0.00026 0.00068 -0.00042 0.00010 0.00069 -0.00079 -0.00058 0.00003 -0.00062 0.00011 0.00099 0.00013 -0.00015 -0.00019 0.00028 0.00003 0.00006 -0.00002 0.00001 -0.00018 -0.00028 -0.00282 -0.00265 0.00250 0.00266 -0.00003 -0.00019 0.00008 -0.00008 0.00016 0.00013 0.00007 0.00004 -0.00009 -0.00002 0.00008 0.00015 -0.00002 -0.00003 0.00001 0.00001 -0.00003 -0.00002 -0.00009 -0.00009 0.00015 -0.00008 -0.00031 0.00022 -0.00002 -0.00024 -0.00002 -0.00002 -0.00002 -0.00002 0.00651 -0.00866 0.00111 0.00051 0.00066 -0.00002 -0.00026 -0.00117 -0.00015 0.00094 -0.00001 -0.00073 -0.00112 0.00020 0.00042 -0.00008 0.00003 -0.00024 -0.00018 -0.00024 -0.00088 0.00173 -0.00159 -0.00014 0.00397 -0.00113 0.00011 0.00103 0.00075 -0.00200 0.00125 0.00103 -0.00015 -0.00088 0.00050 0.00084 -0.00134 0.00021 -0.00106 0.00085 0.00039 0.00047 -0.00085 0.00037 0.00051 -0.00088 -0.00057 -0.00031 -0.00060 0.00021 0.00112 0.00023 -0.00014 -0.00018 0.00025 0.00003 0.00006 -0.00002 0.00001 -0.00016 -0.00025 -0.00237 -0.00224 0.00210 0.00224 -0.00002 -0.00016 0.00006 -0.00007 0.00013 0.00011 0.00006 0.00004 -0.00007 -0.00004 0.00006 0.00010 -0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00002 -0.00006 -0.00005 0.00029 -0.00004 -0.00035 0.00032 0.00000 -0.00032 -0.00001 -0.00001 -0.00001 -0.00001 3.03353 2.65071 2.38370 2.45080 2.43870 2.58045 2.58955 2.78586 2.74048 2.73407 2.66822 2.68476 2.74152 2.86250 2.62510 2.06657 2.06751 2.08550 2.08329 2.08550 1.88430 2.11518 1.79319 2.37481 1.86590 2.15607 2.07878 2.04834 2.26435 1.95875 2.06009 2.05718 2.13185 2.09415 1.92264 2.21855 2.14200 2.07181 2.18259 2.02879 2.04201 2.10500 2.13617 2.15632 2.04695 2.07992 1.94862 1.92129 1.94862 1.90523 1.83240 1.90523 3.14150 -0.00011 0.00015 0.00002 -3.14156 -3.14159 0.00001 3.14152 -0.00014 3.14156 0.00000 -0.00039 3.14124 -0.00003 3.14153 -3.14155 0.00001 0.00007 -3.14153 -3.14158 0.00000 3.14153 0.00001 -0.00003 -3.14155 3.14158 -0.00001 0.00000 3.14159 0.00003 -3.14156 3.14156 -0.00003 1.02272 -3.14153 -1.02259 -2.11881 0.00013 2.11907 -0.00002 3.14157 3.14158 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001416 0.000248 0.004989 0.001331 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.135838e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 4 5 6 7 8 8 9 10 11 11 12 12 13 14 14 14 5 6 5 7 7 10 8 9 9 10 11 12 13 14 13 15 16 17 18 19 1.6018 1.4073 1.2608 1.2966 1.2902 1.3655 1.3705 1.4748 1.4503 1.4463 1.412 1.4211 1.4513 1.5147 1.3889 1.0936 1.0941 1.1037 1.1025 1.1037 -DE/DX = -0.0001|-DE/DX = -0.0014|-DE/DX = 0.0008|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 5 1 1 2 1 3 3 4 6 6 9 7 7 8 5 5 8 9 9 13 10 10 13 11 11 12 11 11 11 17 17 18 1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 6 2 10 10 8 4 9 9 9 10 10 8 11 11 8 12 12 13 14 14 13 15 15 12 16 16 17 18 19 18 19 19 108.0124 121.0922 102.8329 136.0748 106.6812 123.598 119.0995 117.3019 129.6946 112.3428 117.9626 117.8088 122.1546 120.0366 110.1307 127.0655 122.8039 118.6938 125.1138 116.1924 116.9763 120.5812 122.4425 123.5267 117.2523 119.221 111.6808 110.0991 111.6822 109.1496 104.9249 109.1485 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 6 6 5 1 1 2 2 1 1 3 3 4 4 6 6 10 10 6 6 9 9 7 7 8 8 5 5 8 8 9 9 14 14 9 9 9 13 13 13 10 10 15 1 1 1 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 5 5 6 10 10 10 10 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 2 10 8 8 12 8 12 9 10 8 11 8 11 7 11 7 11 5 12 5 12 13 14 13 14 13 15 13 15 12 16 12 16 17 18 19 17 18 19 11 16 11 180.0026 0.004 -0.006 -0.0005 -180.0013 -179.9988 0.0004 180.0051 0.0059 180.1342 0.1284 -0.1427 179.8514 -0.0001 180.0056 -180.001 0.0047 -0.0033 -180.0026 -180.0026 -0.0018 180.0006 0.0026 -0.0054 -180.0034 180.0006 0.0006 -0.0003 179.9997 0.0033 -179.9967 180.0014 0.0015 58.5808 -179.9942 -58.5697 -121.4172 0.0077 121.4323 -0.0004 179.9996 179.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.09259999999995 AuxInfo=1/0/N:14,13,12,11,10,8,9,6,7,5,3,4,2,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1,13.1/rA:19OO1O1O1NN2NC3C3C3C3C3C3CHHHHH/rB:;;;s1s2;s1;s3s4;s6;s7s8;s5s8;s9;s10;s11s12;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.272924 0.000000 5.581199 7.053111 0.000000 4.087847 6.032445 2.195243 0.000000 1.424029 1.250952 5.816827 4.801604 0.000000 1.385337 3.424885 4.262844 2.707199 2.271926 0.000000 4.343288 5.935310 1.257741 1.257602 4.686335 3.009390 0.000000 2.199530 3.475875 3.593307 2.764987 2.229775 1.340672 2.461209 0.000000 3.583476 4.776514 2.305946 2.305997 3.559951 2.488552 1.414013 1.406947 0.000000 2.234747 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6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13285 0.85853 1.00397 0.92271 1.03494 0.99176 1.26632 0.20259 0.22707 0.42724 1.13270 0.85884 0.98940 0.92387 0.89575 1.27314 1.14057 0.19167 0.40631 0.38256 1.13266 0.85889 0.98381 0.92633 0.93308 1.34229 1.05032 0.19439 0.39757 0.37455 1.13271 0.85882 0.99051 0.92500 1.35851 0.91376 1.03588 0.40642 0.18259 0.35575 1.15944 0.83053 0.88205 0.61751 1.00225 0.91361 1.07852 0.06845 0.16292 0.32583 1.16023 0.82961 0.93957 0.82088 0.71934 1.10929 0.93758 0.00184 0.20800 0.26747 1.15950 0.83053 0.89426 0.58722 0.98954 0.98989 0.99887 0.11908 0.10247 0.30865 1.17423 0.81377 0.77123 0.35904 0.94787 0.86131 0.84389 0.01481 0.08209 0.22983 1.17418 0.81390 0.75676 0.32484 0.85777 0.90014 0.88496 -0.06547 -0.06280 0.19739 1.17409 0.81397 0.76274 0.26795 0.83598 0.94919 0.89834 -0.08425 -0.14355 0.19990 1.17445 0.81386 0.76775 0.39334 0.94310 0.91007 0.70992 -0.06528 -0.23790 0.18221 1.17438 0.81405 0.75927 0.54605 0.96100 0.92195 0.73564 0.17201 0.09644 0.20080 1.17438 0.81404 0.75438 0.56269 0.90285 0.94537 0.76590 0.05129 0.15472 0.24293 1.17414 0.81425 0.72652 0.72226 0.87738 0.93149 0.94546 0.12033 0.22199 0.24872 0.51002 0.19205 0.51444 0.22493 0.50585 0.22879 0.51632 0.26315 0.50582 0.22879 -0.2049 6.9988 0.0010 7.0018 -96.0890 -80.0677 -76.9024 -5.0192 -0.0039 0.0015 -11.7360 4.2853 7.4507 -5.0192 -0.0039 0.0015 -9.2689 39.6116 -0.0034 12.5872 23.6038 -0.0013 1.7876 -10.2515 0.0000 0.0002 -2401.1434 -1002.1292 -77.7579 -38.3411 0.0258 11.7413 -0.0160 0.0159 -0.0119 -512.7079 -334.4642 -191.3679 -0.0021 -0.0102 7.2681 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.09259999999995 AuxInfo=1/0/N:14,13,12,11,10,8,9,6,7,5,3,4,2,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1,13.1/rA:19OO1O1O1NN2NC3C3C3C3C3C3CHHHHH/rB:;;;s1s2;s1;s3s4;s6;s7s8;s5s8;s9;s10;s11s12;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.498283 0.000000 5.666236 7.216817 0.000000 4.025594 6.116984 2.279725 0.000000 1.601828 1.260812 5.979429 4.868781 0.000000 1.407276 3.615593 4.318969 2.624921 2.437292 0.000000 4.382571 6.063596 1.296634 1.290152 4.808647 3.023983 0.000000 2.228414 3.558802 3.684484 2.746574 2.305619 1.370471 2.504823 0.000000 3.655821 4.859461 2.390905 2.363291 3.648295 2.553503 1.474835 1.450275 0.000000 2.324255 2.436052 4.871677 4.191835 1.365523 2.340297 3.820879 1.446307 2.482369 0.000000 4.659383 5.242620 2.857562 3.664091 4.190039 3.792004 2.526921 2.479304 1.411965 2.835741 0.000000 3.729946 3.140877 5.149783 5.072910 2.494679 3.681570 4.371845 2.517611 2.897528 1.421101 2.502447 0.000000 4.645413 4.497625 4.305647 4.825621 3.698349 4.191164 3.838318 2.834791 2.463298 2.395692 1.451340 1.388920 0.000000 6.125791 6.732494 2.700016 4.354781 5.702873 5.141385 3.068133 3.908655 2.597723 4.344643 1.514663 3.830157 2.518171 0.000000 4.291551 2.996978 6.225555 6.138413 2.804444 4.530291 5.465298 3.503829 3.991122 2.190188 3.501691 1.093626 2.180554 4.698455 0.000000 5.691915 5.261875 4.949739 5.787276 4.621521 5.284943 4.703257 3.928464 3.436214 3.395159 2.181180 2.147023 1.094061 2.649220 2.509900 0.000000 6.495329 7.287640 2.459958 4.306882 6.216471 5.420049 3.061844 4.298106 2.937490 4.894437 2.178906 4.511266 3.272545 1.103724 5.403168 3.434384 0.000000 6.785227 7.025859 3.790361 5.421721 6.128500 5.948045 4.143532 4.634319 3.481181 4.768883 2.158126 3.936843 2.548162 1.102524 4.604900 2.203787 1.797811 0.000000 6.495292 7.287681 2.457900 4.305534 6.216484 5.419950 3.061691 4.298059 2.937446 4.894456 2.178925 4.511349 3.272652 1.103726 5.403279 3.434552 1.750407 1.797801 0.000000 1.2334110 0.5595481 0.3858314 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= 147 147 147 147 147 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4465 NPrTT= 23745 LenC2= 4127 LenP2D= 14631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.24D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -733.325471446801 -733.345160419497 -0.019688972696 -732.275622417537 1.069538001960 -733.380371769306 -1.104749351769 -733.308359830565 0.072011938740 -733.681947886852 -0.373588056286 -733.564740857126 0.117207029726 -733.715829134657 -0.151088277531 -733.754837877908 -0.039008743251 -733.766090479811 -0.011252601904 -733.769705933388 -0.003615453577 -733.770026567202 -0.000320633814 -733.770034927935 -0.000008360733 -733.770040274154 -0.000005346219 -733.770013991244 0.000026282910 -733.770009797843 0.000004193402 -733.770014192411 -0.000004394568 -733.770014480707 -0.000000288296 -733.770014525398 -0.000000044691 -733.770014546833 -0.000000021436 -733.770014570702 -0.000000023869 -733.770014571375 -0.000000000673 -733.770014571498 -0.000000000123 -733.770014571499 -0.000000000001 -733.770014571 24 7.318712750684e+02 -3.488179665797e+03 1.136956301704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943063. IVT= 88188 IEndB= 88188 NGot= 4160749568 MDV= 4096527906 LenX= 4096527906 LenY= 4096504965 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.06009106e-02 2.75352940e+00 4.07004082e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 0.001015478 -0.036373506 0.000002825 0.029667514 0.020370853 -0.000001990 -0.049216851 0.018499090 0.000026028 0.021395105 -0.042646383 0.000009625 0.040624790 0.010667462 0.000010689 -0.025465269 -0.043652975 0.000007692 0.001723250 -0.001169021 -0.000056517 0.019777263 -0.001424736 -0.000014875 0.021408803 0.037243486 0.000006870 -0.016659023 0.005140099 -0.000020513 -0.025938650 -0.003481461 0.000113506 -0.033233903 0.008326090 -0.000018404 0.022149557 0.008965810 -0.000011780 0.000707201 0.022700880 -0.000098316 0.007074010 0.002556849 0.000003566 -0.005340218 0.001375182 -0.000005981 -0.007071649 -0.006977123 -0.001413740 0.004445563 0.006836822 0.000002236 -0.007062970 -0.006957417 0.001459079 0.049216851 0.017684103 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -733.797602181692 -733.797861289146 -0.000259107454 -733.797314329386 0.000546959760 -733.797841330393 -0.000527001008 -733.797844381988 -0.000003051595 -733.797892061994 -0.000047680006 -733.797894051729 -0.000001989735 -733.797854174540 0.000039877189 -733.797854079975 0.000000094565 -733.797853959667 0.000000120308 -733.797854140746 -0.000000181079 -733.797854332667 -0.000000191921 -733.797854336397 -0.000000003730 -733.797854337659 -0.000000001262 -733.797854337779 -0.000000000119 -733.797854337787 -0.000000000008 -733.797854337784 0.000000000003 -733.797854338 17 7.307563881683e+02 -3.448808628500e+03 1.118229040886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943063. IVT= 88188 IEndB= 88188 NGot= 4160749568 MDV= 4096527906 LenX= 4096527906 LenY= 4096504965 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.892694 -18.845364 -18.808645 -18.807305 -14.223458 -14.202384 -14.100681 -10.014925 -10.011537 -10.007824 -9.993060 -9.981412 -9.968067 -9.926821 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0.71093 -0.29305 -0.31740 0.30202 0.13422 0.07348 -0.03325 -0.36446 0.38019 0.43715 -0.05583 -0.28660 -0.40488 -0.11279 0.12636 0.14206 -0.25168 0.09010 -0.65907 0.32874 0.12810 0.14806 -0.16790 -0.14391 -0.15424 0.05274 -0.17896 0.09111 -0.01398 0.02322 0.12008 -0.03604 0.56777 0.06187 -0.12787 -0.10393 0.17540 -1.00842 -0.98265 -0.10399 0.52119 -0.38172 -0.41649 0.23273 0.48373 0.03707 2.05028 0.55349 -0.94681 -0.67560 0.52911 0.09099 0.38086 -0.02990 -0.02774 -0.32180 -0.16106 -0.02353 -0.01653 -0.08666 0.03121 -0.00430 -0.07878 -0.10773 -0.05816 0.02729 -0.01764 0.00882 -0.01328 0.00616 0.02379 0.00144 0.00207 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13301 0.85846 1.01430 0.93324 0.98557 0.98311 1.25091 0.20979 0.28866 0.44864 1.13276 0.85878 0.99662 0.92848 0.92405 1.19741 1.16201 0.20371 0.37830 0.38887 1.13276 0.85883 0.98980 0.93396 0.90744 1.33160 1.04965 0.20385 0.41585 0.38300 1.13279 0.85876 0.99609 0.93408 1.33171 0.91264 1.03252 0.40409 0.19727 0.36379 1.15961 0.83048 0.88075 0.67450 0.96558 0.90280 1.04707 0.04384 0.22368 0.32950 1.16038 0.82951 0.94792 0.84781 0.73179 1.06063 0.92306 0.00454 0.20329 0.27246 1.15965 0.83048 0.89219 0.65039 0.96734 0.97003 0.97650 0.11787 0.10640 0.31570 1.17429 0.81386 0.76647 0.40416 0.92814 0.84973 0.83947 0.02997 0.04713 0.23314 1.17432 0.81389 0.75471 0.42444 0.83012 0.87776 0.87343 -0.07580 -0.08981 0.21000 1.17418 0.81405 0.75978 0.31730 0.82273 0.93704 0.88047 -0.09130 -0.15361 0.21244 1.17449 0.81388 0.76702 0.41163 0.93256 0.90324 0.70905 -0.07041 -0.25543 0.18419 1.17439 0.81406 0.75823 0.54158 0.95892 0.90524 0.74729 0.16889 0.09002 0.20902 1.17440 0.81405 0.75601 0.55434 0.90570 0.94053 0.76150 0.05132 0.15244 0.24251 1.17418 0.81429 0.72638 0.72980 0.87218 0.92334 0.94255 0.12664 0.21987 0.24400 0.50700 0.21262 0.51280 0.23238 0.50093 0.23142 0.51299 0.26837 0.50091 0.23133 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N N C C C C C C C H H H H H -0.105676 -0.170992 -0.206737 -0.163740 -0.057802 0.018632 0.013446 -0.086357 0.206923 0.326932 0.429785 -0.367640 -0.352806 -0.773234 0.280382 0.254821 0.267651 0.218644 0.267767 0.00000 -1.46079083e-01 2.77209890e+00 1.83047307e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3713 7.0460 0.0047 7.0557 -94.3511 -79.8395 -77.8778 -5.1472 -0.0106 -0.0065 -10.3283 4.1833 6.1450 -5.1472 -0.0106 -0.0065 -11.4911 42.2844 -0.0280 8.1819 26.5601 0.0316 1.0138 -9.5323 0.0021 0.0140 -2437.0780 -1050.2476 -79.1614 -30.0535 0.0801 19.7492 -0.1182 0.0990 -0.0904 -533.4482 -349.2367 -201.0540 -0.0698 -0.0121 12.4137 0 -733.7978543 6.35E-9 4.492E-4 -7.678856,3.1101814,4.5686746,-3.8267817,-0.0078911,-0.0048211 C01 [X(C7H5N3O4)] -0.1460791 2.7720989 0.0018305 @ -0.001474524 -0.000240563 -0.000005268 0.000635667 0.000502365 -0.000002475 -0.000236318 0.000035779 0.000217086 -0.000058247 -0.000513866 0.000214730 -0.000397742 -0.000925145 0.000003262 0.001856779 0.000327856 0.000009916 0.000595146 0.000913151 -0.000607910 -0.000707326 0.000441970 0.000014540 -0.000131290 -0.000278897 0.000139100 -0.000197152 0.000642910 -0.000002815 0.000249518 0.000133107 0.000024364 0.000272683 -0.000539359 0.000003682 -0.000423365 -0.000225305 -0.000018164 -0.000199443 0.000021710 0.000003031 -0.000080495 0.000010343 0.000002811 0.000084652 0.000021722 -0.000002371 0.000090394 -0.000056037 -0.000029948 0.000016960 -0.000214170 0.000006744 0.000104104 -0.000057572 0.000029685 190.09259999999995 AuxInfo=1/0/N:14,13,12,11,10,8,9,6,7,5,3,4,2,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1,13.1/rA:19OO1O1O1NN2NC3C3C3C3C3C3CHHHHH/rB:;;;s1s2;s1;s3s4;s6;s7s8;s5s8;s9;s10;s11s12;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000029049 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H5N3O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 190.09259999999995 0 1 AuxInfo=1/0/N:14,13,12,11,10,8,9,6,7,5,3,4,2,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1,13.1/rA:19OO1O1O1NN2NC3C3C3C3C3C3CHHHHH/rB:;;;s1s2;s1;s3s4;s6;s7s8;s5s8;s9;s10;s11s12;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14117.inp" -scrdir="/scratch/" chk=000029049-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 000029049 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 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 (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| 0.001843 0.000453 0.006973 0.002261 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.471752e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 866.0252906012 150 356 150 50 50 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.09259999999995 AuxInfo=1/0/N:14,13,12,11,10,8,9,6,7,5,3,4,2,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1,13.1/rA:19OO1O1O1NN2NC3C3C3C3C3C3CHHHHH/rB:;;;s1s2;s1;s3s4;s6;s7s8;s5s8;s9;s10;s11s12;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.498282 0.000000 5.666237 7.216817 0.000000 4.025594 6.116984 2.279725 0.000000 1.601828 1.260812 5.979429 4.868781 0.000000 1.407277 3.615593 4.318969 2.624920 2.437293 0.000000 4.382572 6.063596 1.296635 1.290152 4.808646 3.023982 0.000000 2.228413 3.558801 3.684485 2.746574 2.305618 1.370471 2.504824 0.000000 3.655822 4.859461 2.390905 2.363291 3.648295 2.553504 1.474835 1.450276 0.000000 2.324255 2.436052 4.871678 4.191836 1.365523 2.340298 3.820879 1.446307 2.482370 0.000000 4.659383 5.242620 2.857563 3.664092 4.190039 3.792004 2.526921 2.479305 1.411965 2.835742 0.000000 3.729946 3.140877 5.149783 5.072910 2.494678 3.681571 4.371845 2.517610 2.897528 1.421101 2.502447 0.000000 4.645414 4.497626 4.305648 4.825621 3.698349 4.191165 3.838318 2.834791 2.463298 2.395693 1.451340 1.388921 0.000000 6.125792 6.732494 2.700017 4.354781 5.702872 5.141385 3.068133 3.908656 2.597723 4.344643 1.514663 3.830157 2.518170 0.000000 4.291551 2.996978 6.225556 6.138413 2.804444 4.530292 5.465297 3.503828 3.991122 2.190187 3.501690 1.093626 2.180554 4.698454 0.000000 5.691915 5.261875 4.949739 5.787276 4.621521 5.284943 4.703257 3.928464 3.436214 3.395159 2.181179 2.147023 1.094061 2.649219 2.509900 0.000000 6.495329 7.287641 2.459958 4.306882 6.216471 5.420049 3.061843 4.298107 2.937490 4.894438 2.178907 4.511266 3.272545 1.103724 5.403168 3.434384 0.000000 6.785227 7.025859 3.790362 5.421721 6.128500 5.948045 4.143532 4.634319 3.481181 4.768884 2.158125 3.936843 2.548162 1.102523 4.604900 2.203787 1.797812 0.000000 6.495292 7.287681 2.457900 4.305534 6.216484 5.419950 3.061691 4.298060 2.937446 4.894457 2.178926 4.511350 3.272652 1.103727 5.403280 3.434552 1.750407 1.797802 0.000000 C7H5N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.09259999999995 AuxInfo=1/0/N:14,13,12,11,10,8,9,6,7,5,3,4,2,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1,13.1/rA:19OO1O1O1NN2NC3C3C3C3C3C3CHHHHH/rB:;;;s1s2;s1;s3s4;s6;s7s8;s5s8;s9;s10;s11s12;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; 1.2334108 0.5595481 0.3858314 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= 4465 NPrTT= 23745 LenC2= 4127 LenP2D= 14631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.24D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -733.356198781554 -733.270347610657 0.085851170897 -731.181764437323 2.088583173333 -733.262705203557 -2.080940766233 -733.070904534148 0.191800669409 -733.699410803097 -0.628506268949 -733.315647894478 0.383762908619 -733.675668865537 -0.360020971059 -733.676258552302 -0.000589686765 -733.796187709089 -0.119929156787 -733.796692053390 -0.000504344302 -733.797927853002 -0.001235799611 -733.797964059574 -0.000036206572 -733.797971517287 -0.000007457713 -733.797875622239 0.000095895048 -733.797841669793 0.000033952446 -733.797874674168 -0.000033004375 -733.797875656725 -0.000000982556 -733.797876934649 -0.000001277924 -733.797877255970 -0.000000321321 -733.797877302693 -0.000000046723 -733.797877306510 -0.000000003818 -733.797877306794 -0.000000000283 -733.797877306831 -0.000000000037 -733.797877306825 0.000000000006 -733.797877307 25 7.307562943305e+02 -3.448808373087e+03 1.118228910848e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943007. IVT= 88132 IEndB= 88132 NGot= 402653184 MDV= 338431578 LenX= 338431578 LenY= 338408637 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= 11325 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860769. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.33D-15 1.67D-09 XBig12= 1.42D+03 3.04D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.33D-15 1.67D-09 XBig12= 2.32D+03 1.97D+01. 57 vectors produced by pass 2 Test12= 8.33D-15 1.67D-09 XBig12= 1.88D+01 9.00D-01. 57 vectors produced by pass 3 Test12= 8.33D-15 1.67D-09 XBig12= 1.26D-02 1.27D-02. 52 vectors produced by pass 4 Test12= 8.33D-15 1.67D-09 XBig12= 4.60D-06 3.06D-04. 15 vectors produced by pass 5 Test12= 8.33D-15 1.67D-09 XBig12= 3.03D-10 2.50D-06. 2 vectors produced by pass 6 Test12= 8.33D-15 1.67D-09 XBig12= 9.81D-14 4.25D-08. 1 vectors produced by pass 7 Test12= 8.33D-15 1.67D-09 XBig12= 2.91D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 298 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.219 1.482 139.506 -0.006 -0.003 46.868 613.565 66.804 440.764 -0.060 -0.037 71.228 (Enter /mnt/data/applications/G09/g09/l716.exe) PT708.600S Wed May 3 11:54:50 2017 -18.89269 -18.84536 -18.80865 -18.80731 -14.22346 -14.20238 -14.10068 -10.01492 -10.01154 -10.00783 -9.99307 -9.98142 -9.96808 -9.92682 -1.11993 -1.11781 -1.04954 -0.96285 -0.87420 -0.83263 -0.80250 -0.76377 -0.71719 -0.66244 -0.63588 -0.60670 -0.56347 -0.53048 -0.50705 -0.49058 -0.48687 -0.48462 -0.47831 -0.45551 -0.44488 -0.41046 -0.40890 -0.39309 -0.39301 -0.38091 -0.37019 -0.36315 -0.34270 -0.30150 -0.28892 -0.28121 -0.27558 -0.25902 -0.24211 -0.23121 -0.16729 -0.13099 -0.10030 -0.07171 -0.06428 0.00872 0.03942 0.05396 0.07329 0.07826 0.08625 0.10358 0.11661 0.12463 0.14629 0.14857 0.15443 0.17210 0.18897 0.19877 0.20886 0.21460 0.22605 0.23931 0.25948 0.28456 0.28853 0.30291 0.31160 0.32130 0.32689 0.33250 0.34435 0.35290 0.36447 0.37466 0.37879 0.38442 0.40367 0.40842 0.45563 0.46086 0.48884 0.49026 0.49135 0.51084 0.52362 0.54573 0.56349 0.57077 0.60234 0.60447 0.62461 0.63173 0.63768 0.66503 0.67487 0.68999 0.72066 0.73178 0.73979 0.74335 0.77367 0.85016 0.85523 0.89595 0.90089 0.93325 0.94633 0.98174 1.02308 1.05382 1.06553 1.06663 1.08507 1.13021 1.16269 1.28625 1.33735 1.34419 1.38701 1.41323 1.56428 1.61975 1.70333 1.77473 22.20671 22.50747 22.53012 22.58690 22.61926 22.63081 22.71203 31.33306 31.36210 31.44805 41.40137 41.45025 41.49403 41.55423 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N N C C C C C C C H H H H H -0.105684 -0.170995 -0.206741 -0.163740 -0.057799 0.018646 0.013453 -0.086394 0.206879 0.327015 0.429778 -0.367640 -0.352836 -0.773233 0.280395 0.254835 0.267653 0.218637 0.267769 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O N N N C C C C C C C -0.105684 -0.170995 -0.206741 -0.163740 -0.057799 0.018646 0.013453 -0.086394 0.206879 0.327015 0.429778 -0.087245 -0.098001 -0.019174 0.00000 -2.71906903e-01 2.76265087e+00 1.28685967e-03 1.91218773e+02 1.48209938e+00 1.39505542e+02 -5.77629314e-03 -2.64514039e-03 4.68676283e+01 -33.9749 -0.0011 -0.0004 -0.0002 7.3159 11.9854 14.3007 83.2107 108.3063 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 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