Gaussian 09 GINC-KIMIK2065 CBGUSER 000177210 EM64L-G09RevD.01 14-Sep-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 144.0904 0 1 AuxInfo=1/0/N:9,7,11,8,6,10,4,2,3,5,1/CRV:1.3,3.3,4.3,5.3,6.3,7.2,10.2,11.1/rA:17O1NNN2N2C3CC3C3C3C3HHHHHH/rB:;;;;s2s3;s2;s4s6;s4s7;s1s5s8;s3s5;s7;s7;s2;s3;s9;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13448.inp" -scrdir="/scratch/" chk=000177210.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000177210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 4 5 5 6 7 7 7 8 9 11 10 6 7 14 6 11 15 8 9 10 11 8 9 12 13 10 16 17 1.229 1.3767 1.4391 1.014 1.3764 1.3615 1.0135 1.3755 1.2986 1.3873 1.2938 1.353 1.5066 1.0941 1.0941 1.5148 1.103 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 6 6 11 8 10 2 2 3 2 2 2 9 9 12 4 4 6 4 4 7 1 1 5 3 3 5 2 2 2 3 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 7 14 14 11 15 15 9 11 3 8 8 9 12 13 12 13 13 6 10 10 7 16 16 5 8 8 5 17 17 123.5195 117.011 119.4694 120.3424 117.332 122.3255 117.2958 117.9987 122.9008 118.456 118.6432 110.3042 110.6121 110.6061 108.4516 108.4511 108.3435 124.3675 116.6611 118.9714 126.0568 117.7267 116.2165 122.7325 119.2686 117.9989 126.0454 113.2323 120.7223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 14 14 6 6 6 14 14 14 11 11 15 15 6 6 15 15 9 9 8 8 11 11 10 10 2 2 3 3 2 2 12 12 13 13 4 4 6 6 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 7 7 6 6 6 6 11 11 11 11 8 8 9 9 10 10 11 11 8 8 8 8 9 9 9 9 9 9 10 10 10 10 3 8 3 8 9 12 13 9 12 13 2 8 2 8 5 17 5 17 6 10 7 16 1 8 3 17 4 10 4 10 4 16 4 16 4 16 1 5 1 5 179.9143 -0.0857 0.0065 -179.9935 0.1664 -119.8148 120.143 -179.928 60.0909 -59.9513 -179.9807 0.0193 0.0001 -179.9999 0.006 179.9875 -179.9738 0.0077 0.0548 -179.9586 0.0534 179.9732 -179.998 0.0124 -0.0216 179.9981 -0.0401 179.9736 179.9599 -0.0264 -0.1549 179.9243 121.1209 -58.8 -121.4229 58.6562 0.0339 -179.9762 -179.9788 0.0112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 102 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 17 17 17 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= 3081 NPrTT= 16180 LenC2= 2955 LenP2D= 10957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.79D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00933 0.01001 0.01293 0.01412 0.01516 0.01771 0.02039 0.02102 0.02193 0.02319 0.02435 0.02596 0.04977 0.06972 0.09552 0.11000 0.14627 0.16002 0.16010 0.16174 0.18522 0.22206 0.22595 0.23611 0.24521 0.25186 0.25542 0.28701 0.31186 0.33376 0.33624 0.34345 0.34407 0.38503 0.39164 0.45364 0.45445 0.47935 0.48449 0.48827 0.50054 0.51294 0.66090 0.67208 0.91999 RFO step: Lambda=-2.16936705D-05. 1 2 3 0.00133205 0.00000306 0.00000000 0.00000264 0.00000111 0.00000111 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.37937 2.61012 2.80375 1.92783 2.63541 2.66178 1.93394 2.68601 2.46508 2.75906 2.46758 2.65360 2.90308 2.10123 2.10111 2.79121 2.07666 2.07375 2.13345 2.09256 2.05718 2.07455 2.11938 2.08926 2.09034 2.10096 2.06331 2.13395 2.08593 1.91887 1.92861 1.92828 1.91171 1.91152 1.86407 2.08260 2.09118 2.10940 2.20715 2.05724 2.01880 2.08633 2.17914 2.01772 2.17782 2.00384 2.10152 3.13988 -0.00201 -0.00021 3.14109 0.00367 -2.10860 2.11549 -3.13940 1.03152 -1.02758 3.14138 0.00007 -0.00017 -3.14147 0.00028 -3.14138 -3.14136 0.00017 0.00152 -3.14060 0.00070 -3.14155 -3.14151 -0.00051 -0.00003 -3.14156 -0.00087 3.14126 3.14043 -0.00063 -0.00315 3.13908 2.11924 -1.02171 -2.12501 1.01723 0.00075 -3.14022 -3.14138 0.00084 -0.00143 -0.00030 -0.00071 0.00006 -0.00097 0.00034 -0.00015 -0.00039 -0.00032 0.00204 -0.00088 -0.00036 -0.00052 -0.00036 -0.00036 0.00018 0.00011 0.00015 0.00036 -0.00029 -0.00006 0.00033 -0.00030 -0.00003 -0.00022 -0.00060 0.00058 -0.00057 -0.00001 0.00000 -0.00008 -0.00009 0.00003 0.00003 0.00011 0.00044 -0.00065 0.00021 0.00000 -0.00003 0.00004 -0.00013 0.00039 -0.00027 0.00034 -0.00060 0.00026 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00008 -0.00009 0.00009 0.00008 0.00002 -0.00001 0.00002 -0.00001 0.00012 -0.00131 0.00072 -0.00024 -0.00053 0.00199 -0.00034 0.00148 -0.00097 0.00440 -0.00099 0.00059 -0.00109 -0.00039 -0.00039 -0.00474 0.00026 0.00015 0.00106 -0.00040 -0.00065 -0.00017 0.00077 -0.00060 0.00078 -0.00101 0.00062 -0.00034 -0.00028 -0.00054 -0.00050 -0.00050 0.00047 0.00044 0.00068 -0.00102 -0.00025 0.00127 0.00006 0.00023 -0.00029 -0.00250 0.00236 0.00014 0.00005 -0.00109 0.00104 -0.00005 -0.00002 -0.00004 -0.00001 0.00013 0.00021 0.00000 0.00012 0.00021 -0.00001 -0.00001 -0.00004 0.00001 -0.00002 0.00005 0.00002 0.00003 0.00000 0.00003 0.00003 0.00010 -0.00013 0.00007 -0.00009 0.00001 0.00005 -0.00007 -0.00007 -0.00004 -0.00004 -0.00017 0.00005 -0.00083 -0.00061 0.00051 0.00073 -0.00006 0.00011 -0.00007 0.00010 -0.00164 -0.00003 -0.00201 0.00034 -0.00202 0.00007 -0.00004 -0.00127 0.00004 0.00343 -0.00085 -0.00069 -0.00077 -0.00076 -0.00077 0.00285 0.00015 0.00033 0.00090 -0.00100 0.00010 0.00073 -0.00125 0.00052 -0.00122 -0.00148 0.00199 -0.00176 -0.00023 0.00004 -0.00083 -0.00088 0.00026 0.00038 0.00108 0.00182 -0.00239 0.00056 0.00021 -0.00050 0.00029 0.00009 0.00087 -0.00096 0.00138 -0.00295 0.00157 -0.00029 -0.00038 -0.00026 -0.00035 0.00021 0.00040 0.00014 0.00018 0.00038 0.00011 0.00033 0.00042 -0.00001 0.00007 -0.00029 -0.00028 0.00005 0.00006 0.00020 -0.00003 -0.00037 0.00079 -0.00234 0.00125 -0.00059 -0.00061 0.00017 0.00040 0.00008 0.00031 0.00017 -0.00097 -0.00067 -0.00181 0.00100 -0.00015 0.00293 -0.00088 0.00269 -0.00112 -0.00153 -0.00135 -0.00128 0.00010 -0.00255 0.00206 -0.00038 0.00021 -0.00093 0.00783 -0.00184 -0.00010 -0.00186 -0.00115 -0.00116 -0.00189 0.00041 0.00047 0.00196 -0.00140 -0.00056 0.00057 -0.00048 -0.00009 -0.00044 -0.00249 0.00261 -0.00211 -0.00051 -0.00049 -0.00133 -0.00138 0.00072 0.00081 0.00175 0.00081 -0.00264 0.00183 0.00027 -0.00028 0.00001 -0.00242 0.00324 -0.00082 0.00142 -0.00404 0.00262 -0.00034 -0.00039 -0.00030 -0.00036 0.00034 0.00062 0.00014 0.00030 0.00058 0.00010 0.00032 0.00038 0.00000 0.00005 -0.00024 -0.00026 0.00008 0.00006 0.00024 0.00000 -0.00027 0.00067 -0.00226 0.00117 -0.00058 -0.00056 0.00009 0.00034 0.00003 0.00028 0.00000 -0.00092 -0.00150 -0.00242 0.00150 0.00058 0.00287 -0.00078 0.00262 -0.00102 2.37784 2.60878 2.80247 1.92793 2.63286 2.66383 1.93356 2.68623 2.46415 2.76689 2.46575 2.65350 2.90121 2.10008 2.09995 2.78932 2.07707 2.07423 2.13541 2.09116 2.05662 2.07511 2.11890 2.08917 2.08991 2.09847 2.06592 2.13185 2.08542 1.91837 1.92729 1.92690 1.91243 1.91234 1.86582 2.08341 2.08854 2.11123 2.20742 2.05696 2.01880 2.08391 2.18238 2.01689 2.17925 1.99980 2.10413 3.13954 -0.00241 -0.00051 3.14073 0.00401 -2.10798 2.11563 -3.13910 1.03210 -1.02748 -3.14148 0.00045 -0.00017 -3.14142 0.00004 3.14154 -3.14128 0.00022 0.00175 -3.14061 0.00042 -3.14089 3.13941 0.00066 -0.00061 3.14107 -0.00078 3.14159 3.14046 -0.00036 -0.00316 3.13816 2.11774 -1.02413 -2.12350 1.01781 0.00361 -3.14100 -3.13876 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002039 0.000381 0.004462 0.001332 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.051173e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 3 3 3 4 4 5 5 6 7 7 7 8 9 11 10 6 7 14 6 11 15 8 9 10 11 8 9 12 13 10 16 17 1.2591 1.3812 1.4837 1.0202 1.3946 1.4086 1.0234 1.4214 1.3045 1.46 1.3058 1.4042 1.5362 1.1119 1.1119 1.477 1.0989 1.0974 -DE/DX = -0.0014|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = -0.001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.002|-DE/DX = -0.0009|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002 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 6 6 7 6 6 11 8 10 2 2 3 2 2 2 9 9 12 4 4 6 4 4 7 1 1 5 3 3 5 2 2 2 3 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 7 14 14 11 15 15 9 11 3 8 8 9 12 13 12 13 13 6 10 10 7 16 16 5 8 8 5 17 17 122.2375 119.8948 117.8676 118.8628 121.4313 119.7059 119.7679 120.376 118.2187 122.2665 119.5148 109.9429 110.5015 110.4821 109.5327 109.5223 106.8032 119.3243 119.816 120.8596 126.4604 117.8711 115.6685 119.5378 124.8555 115.6066 124.7801 114.8117 120.4082 -DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0003 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 7 7 14 14 6 6 6 14 14 14 11 11 15 15 6 6 15 15 9 9 8 8 11 11 10 10 2 2 3 3 2 2 12 12 13 13 4 4 6 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 6 6 6 6 7 7 7 7 7 7 6 6 6 6 11 11 11 11 8 8 9 9 10 10 11 11 8 8 8 8 9 9 9 9 9 9 10 10 10 3 8 3 8 9 12 13 9 12 13 2 8 2 8 5 17 5 17 6 10 7 16 1 8 3 17 4 10 4 10 4 16 4 16 4 16 1 5 1 179.9016 -0.1153 -0.0119 179.9713 0.2103 -120.8136 121.2086 -179.8745 59.1015 -58.8762 -180.0123 0.0041 -0.0096 -179.9932 0.0159 180.0122 -179.9868 0.0095 0.0868 -179.9434 0.0398 -179.9977 180.0048 -0.0292 -0.0018 180.0021 -0.0498 179.9807 179.9331 -0.0364 -0.1807 179.8561 121.4234 -58.5398 -121.754 58.2828 0.0428 -179.9211 -179.9879 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 0 144.0904 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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 1.13248 0.85919 0.97560 0.84294 1.32860 1.07815 0.98578 0.42805 0.21318 0.34929 1.15897 0.83137 0.81050 0.69525 0.94688 0.97399 1.23852 0.07532 0.17795 0.48823 1.15905 0.83118 0.83083 0.68808 0.99750 0.99612 1.17262 0.05952 0.15322 0.45558 1.15977 0.83022 0.89777 0.73265 0.96573 1.15156 0.81351 -0.14047 0.23601 0.25843 1.15971 0.83031 0.89368 0.69652 1.15296 0.94382 0.86333 0.26886 -0.15109 0.28141 1.17425 0.81414 0.77188 0.10147 0.83001 0.94505 0.83092 -0.05550 0.05144 0.17903 1.17422 0.81426 0.73702 0.61344 0.85820 0.85408 0.97082 0.09260 0.07927 0.20786 1.17410 0.81418 0.74573 0.37335 0.90580 0.87175 0.89691 0.00293 0.12917 0.25219 1.17438 0.81421 0.76835 0.48500 0.91539 0.90481 0.76442 0.09005 0.16192 0.20495 1.17442 0.81401 0.79001 0.25511 0.89585 0.87919 0.76454 0.21319 0.03260 0.18465 1.17436 0.81431 0.77877 0.40708 0.85720 0.95851 0.78145 0.14879 0.15127 0.19030 0.51865 0.24730 0.51863 0.24735 0.50104 0.19961 0.49705 0.19598 0.51215 0.25594 0.51313 0.25485 -6.3340 9.8694 -0.0029 11.7271 -61.7802 -59.5450 -63.6663 7.4333 0.0118 0.0008 -0.1164 2.1188 -2.0024 7.4333 0.0118 0.0008 -52.7370 61.7677 -0.0017 -8.2940 19.8304 0.0066 3.5495 -4.5324 0.0035 -0.0072 -1229.1082 -595.6993 -68.5805 48.0044 -0.0231 29.3471 0.0177 -0.0007 0.0039 -287.6361 -215.9334 -125.4372 -0.0003 0.0057 -6.4635 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0904 AuxInfo=1/0/N:9,7,11,8,6,10,4,2,3,5,1/CRV:1.3,3.3,4.3,5.3,6.3,7.2,10.2,11.1/rA:17O1NNN2N2C3CC3C3C3C3HHHHHH/rB:;;;;s2s3;s2;s4s6;s4s7;s1s5s8;s3s5;s7;s7;s2;s3;s9;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.861568 0.000000 4.107405 2.382073 0.000000 2.910246 2.838618 3.712962 0.000000 2.351521 4.209844 2.405711 3.797998 0.000000 3.676941 1.381217 1.394599 2.438683 2.830519 0.000000 5.223775 1.483681 3.766960 2.538396 5.199518 2.509059 0.000000 2.427497 2.439361 2.417909 1.421375 2.485442 1.404224 2.923098 0.000000 4.212527 2.473097 4.152464 1.304464 4.844007 2.758282 1.536242 2.358611 0.000000 1.259108 3.786675 2.849418 2.507929 1.460034 2.506245 4.400139 1.477043 3.699451 0.000000 3.528565 3.666814 1.408551 4.187713 1.305790 2.413581 4.922440 2.766338 4.966722 2.401024 0.000000 5.935352 2.143191 4.402026 3.247284 5.914930 3.241568 1.111924 3.693615 2.176846 5.138873 5.592535 0.000000 5.939151 2.142897 4.404062 3.248774 5.918321 3.243519 1.111858 3.696358 2.176662 5.142439 5.595320 1.785328 0.000000 5.738758 1.020162 2.572259 3.858680 4.766671 2.086403 2.158017 3.355356 3.417079 4.591761 3.973921 2.540812 2.539234 0.000000 5.128904 2.604164 1.023395 4.550093 3.305398 2.116783 4.086012 3.354801 4.781855 3.871775 2.111877 4.612806 4.614135 2.374011 0.000000 4.865134 3.468575 5.251344 2.061440 5.819010 3.857205 2.242814 3.351597 1.098923 4.569038 6.034481 2.584442 2.582711 4.339561 5.867654 0.000000 4.435513 4.499036 2.117912 5.282677 2.088045 3.373437 5.852375 3.861518 6.022608 3.409426 1.097382 6.478848 6.481462 4.612349 2.378613 7.101288 0.000000 1.9577824 1.0775058 0.6980830 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= 121 121 121 121 121 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 3081 NPrTT= 16180 LenC2= 2947 LenP2D= 10875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.89D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -525.519320018336 -525.335481025607 0.183838992729 -525.572792858741 -0.237311833133 -523.199759592411 2.373033266330 -525.665042058084 -2.465282465673 -525.728635819382 -0.063593761298 -525.745760414552 -0.017124595171 -525.748695531871 -0.002935117318 -525.749367472937 -0.000671941066 -525.749396137048 -0.000028664111 -525.749402943968 -0.000006806921 -525.749402174571 0.000000769397 -525.749401656812 0.000000517759 -525.749402355613 -0.000000698801 -525.749402364168 -0.000000008555 -525.749402385531 -0.000000021363 -525.749402387590 -0.000000002059 -525.749402387678 -0.000000000088 -525.749402387678 0.000000000000 -525.749402388 19 5.242994717212e+02 -2.414004368561e+03 7.707545177274e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29194221. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.49200300e+00 3.88291377e+00 -1.12133264e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.020312546 -0.044737293 -0.000017310 0.021813825 0.034859161 0.000070331 -0.032779620 0.018676771 0.000007927 -0.018610338 -0.014437923 0.000041294 0.026119447 0.012816021 0.000020115 -0.021624318 -0.000221765 -0.000024099 -0.009681612 -0.006328557 0.000007736 0.060083730 -0.022350201 -0.000004987 -0.009258043 -0.019316686 -0.000048497 -0.049944770 0.000444734 0.000002714 0.031582212 0.020720014 -0.000030980 -0.009573679 0.002308518 -0.007306137 -0.009568188 0.002330877 0.007221466 -0.006865652 0.005469962 0.000010511 0.005690717 0.010373229 0.000004847 0.001108102 0.002209909 0.000037089 0.001195640 -0.002816772 0.000007979 0.060083730 0.018015771 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -525.766418355895 -525.766547116463 -0.000128760567 -525.766505109129 0.000042007333 -525.766567789580 -0.000062680451 -525.766570160011 -0.000002370431 -525.766570300424 -0.000000140413 -525.766570348657 -0.000000048233 -525.766570355162 -0.000000006505 -525.766570355447 -0.000000000286 -525.766570355494 -0.000000000047 -525.766570355501 -0.000000000007 -525.766570356 11 5.234495046630e+02 -2.390471002353e+03 7.595365015162e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29192623. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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= 7503 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 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 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 -18.714698 -14.087646 -14.068743 -14.013885 -14.000089 -10.028361 -9.997946 -9.984713 -9.976552 -9.954504 -9.940641 -0.959911 -0.921185 -0.900653 -0.855469 -0.824276 -0.737367 -0.669496 -0.634476 -0.608115 -0.564440 -0.538166 -0.515029 -0.470432 -0.452396 -0.449783 -0.437745 -0.410999 -0.410409 -0.385334 -0.344040 -0.330018 -0.330010 -0.297610 -0.238336 -0.223225 -0.209546 -0.186468 -0.180324 -0.087374 -0.056498 -0.021492 -0.003599 0.024498 0.059285 0.090920 0.093020 0.100672 0.111078 0.143249 0.147231 0.164568 0.172199 0.192475 0.211455 0.222669 0.226951 0.248460 0.251759 0.257420 0.262945 0.267407 0.298046 0.303484 0.318732 0.320113 0.334744 0.343467 0.354265 0.371344 0.375395 0.403552 0.436970 0.446426 0.450889 0.489004 0.519563 0.523815 0.546670 0.548303 0.559165 0.571836 0.627683 0.646434 0.652960 0.681540 0.693079 0.735064 0.756394 0.760620 0.797516 0.805465 0.829605 0.849759 0.869680 0.896993 0.921644 0.948228 1.012933 1.023549 1.041522 1.047778 1.073755 1.099206 1.162463 1.239462 1.334557 1.353855 1.410080 1.517711 1.732564 22.301456 22.429766 22.452527 22.545752 22.568435 22.664609 31.402785 31.472467 31.504163 31.534729 41.586403 29.117255 22.044559 22.046676 22.045877 22.045328 15.956814 15.956786 15.956965 15.958990 15.955828 15.954317 1.855748 2.470932 1.925742 2.083275 2.155539 1.722855 1.646607 1.723288 1.753591 1.491560 1.770515 1.449758 1.704185 1.593534 1.047589 1.500733 1.448469 1.168494 1.494825 1.433836 1.407012 2.331130 1.601834 1.867934 1.967650 1.970252 1.720661 2.377809 1.679866 2.049247 1.974681 1.257731 1.402368 1.790695 2.241658 1.387884 1.143463 1.511221 2.195691 1.735465 1.569679 1.876480 1.669149 1.562724 1.160117 1.473754 2.104979 1.856655 1.501098 1.238686 1.460752 2.031185 1.268898 2.037632 1.789828 2.192841 1.325057 1.857865 1.356309 2.042087 2.944234 2.929860 1.532012 2.790987 2.004980 2.031242 2.552269 2.064461 3.384713 2.503478 3.502001 2.238215 2.123357 2.127609 2.168737 2.057519 2.673167 2.701513 2.721850 2.809415 2.813344 2.546582 2.556084 2.788710 2.649578 2.572122 2.683217 2.836001 2.717851 2.542940 2.832180 2.692444 2.685249 2.627812 3.002500 3.385462 3.891840 3.992413 4.039806 5.182601 57.408385 57.401960 57.410354 57.396581 57.385928 57.390546 80.073224 80.073196 80.071014 80.067426 105.843359 5.234495046630D+02 PT300S 2017-09-14T20:04:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N N C C C C C C H H H H H H -0.193273 -0.396993 -0.343710 0.094830 0.060494 0.357293 -0.401765 -0.166107 -0.283472 -0.003578 -0.262045 0.234050 0.234030 0.299346 0.306971 0.231909 0.232021 0.00000 -10.02836 -9.99795 -9.98471 -9.97655 -9.95450 -9.94064 -0.95991 -0.92119 -0.90065 -0.85547 -0.82428 -0.73737 -0.66950 -0.63448 -0.60812 -0.56444 -0.53817 -0.51503 -0.47043 -0.45240 -0.44978 -0.43774 -0.41100 -0.41041 -0.38533 -0.34404 -0.33002 -0.33001 -0.29761 -0.23834 -0.22323 -0.20955 -0.18647 -0.18032 -0.08737 -0.05650 -0.02149 -0.00360 0.02450 0.05928 0.09092 0.09302 0.10067 0.11108 0.14325 0.14723 0.16457 0.17220 0.19248 0.21146 0.22267 0.22695 0.24846 0.25176 0.25742 0.26294 0.26741 0.29805 0.30348 0.31873 0.32011 0.33474 0.34347 0.35426 0.37134 0.37540 0.40355 0.43697 0.44643 0.45089 0.48900 0.51956 0.52382 0.54667 0.54830 0.55916 0.57184 0.62768 0.64643 0.65296 0.68154 0.69308 0.73506 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13255 0.85913 0.97898 0.85736 1.30187 1.07064 0.99207 0.42160 0.23533 0.35896 1.15903 0.83134 0.81085 0.71889 0.94079 0.96675 1.22508 0.08630 0.18415 0.48908 1.15912 0.83117 0.82761 0.72136 0.98285 0.98030 1.16758 0.09395 0.15868 0.46764 1.15981 0.83023 0.89573 0.75014 0.94851 1.14931 0.80959 -0.12862 0.26462 0.26570 1.15983 0.83026 0.89591 0.73239 1.13795 0.93003 0.84213 0.29741 -0.12697 0.28609 1.17438 0.81415 0.77517 0.16281 0.81928 0.92500 0.80999 -0.06127 0.02689 0.17952 1.17432 0.81428 0.73424 0.64380 0.83551 0.84101 0.95871 0.09547 0.08554 0.20171 1.17419 0.81423 0.74686 0.38243 0.89047 0.84028 0.90542 -0.02251 0.09934 0.26419 1.17442 0.81425 0.76909 0.49327 0.91025 0.89432 0.76565 0.08564 0.15614 0.21110 1.17451 0.81405 0.78703 0.28944 0.88250 0.85737 0.75610 0.20216 0.03171 0.18829 1.17445 0.81432 0.78167 0.42021 0.83819 0.94740 0.77796 0.14332 0.13758 0.20241 0.51088 0.25632 0.51090 0.25634 0.49592 0.20077 0.49171 0.20516 0.51261 0.25622 0.51224 0.24969 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N N C C C C C C H H H H H H -0.208484 -0.412272 -0.390258 0.054966 0.014984 0.374087 -0.384597 -0.094893 -0.274114 0.016852 -0.237516 0.232805 0.232764 0.303304 0.303135 0.231169 0.238069 0.00000 -2.65127610e+00 3.91238486e+00 -8.50242082e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7389 9.9443 -0.0022 12.0125 -61.8259 -59.6803 -64.2962 7.5640 0.0104 0.0030 0.1082 2.2538 -2.3620 7.5640 0.0104 0.0030 -61.1104 67.6241 0.0123 -10.0736 23.8405 0.0165 2.6976 -3.8636 0.0216 -0.0074 -1262.4266 -625.1828 -69.9065 57.5570 -0.0292 36.6088 0.0266 0.0155 0.0012 -299.6089 -223.8307 -131.4578 -0.0055 0.0030 -5.7286 0 -525.7665704 8.268E-9 8.171E-4 0.0804512,1.6756705,-1.7561217,5.6236437,0.0077453,0.0021964 C01 [X(C6H6N4O1)] -2.6512761 3.9123849 -0.0008502 @ -0.000223351 0.001437522 -0.000030595 -0.000510083 -0.001378055 0.000004405 -0.000538352 -0.000517761 0.000001151 0.000287043 -0.000097338 0.000005135 0.001517672 0.002309323 -0.000020689 0.000700103 0.001472451 -0.000015755 -0.000088178 0.000059599 0.000007359 -0.001004181 0.000945459 -0.000012808 0.000251236 0.000603869 -0.000032641 -0.001263123 -0.003386055 0.000075362 0.000441887 -0.001620830 -0.000009187 0.000350975 -0.000020057 0.000193765 0.000346434 -0.000009146 -0.000200264 0.000101424 0.000081720 0.000011381 -0.000113610 -0.000170441 -0.000000944 -0.000051683 -0.000109756 0.000018014 -0.000204211 0.000399496 0.000006310 144.0904 AuxInfo=1/0/N:9,7,11,8,6,10,4,2,3,5,1/CRV:1.3,3.3,4.3,5.3,6.3,7.2,10.2,11.1/rA:17O1NNN2N2C3CC3C3C3C3HHHHHH/rB:;;;;s2s3;s2;s4s6;s4s7;s1s5s8;s3s5;s7;s7;s2;s3;s9;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000177210 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H6N4O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0904 0 1 AuxInfo=1/0/N:9,7,11,8,6,10,4,2,3,5,1/CRV:1.3,3.3,4.3,5.3,6.3,7.2,10.2,11.1/rA:17O1NNN2N2C3CC3C3C3C3HHHHHH/rB:;;;;s2s3;s2;s4s6;s4s7;s1s5s8;s3s5;s7;s7;s2;s3;s9;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13790.inp" -scrdir="/scratch/" chk=000177210-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 000177210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 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 (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| 0.003365 0.000815 0.006924 0.002978 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.995449e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 581.7184298229 122 288 122 39 39 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0904 AuxInfo=1/0/N:9,7,11,8,6,10,4,2,3,5,1/CRV:1.3,3.3,4.3,5.3,6.3,7.2,10.2,11.1/rA:17O1NNN2N2C3CC3C3C3C3HHHHHH/rB:;;;;s2s3;s2;s4s6;s4s7;s1s5s8;s3s5;s7;s7;s2;s3;s9;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.861568 0.000000 4.107405 2.382072 0.000000 2.910247 2.838618 3.712963 0.000000 2.351521 4.209845 2.405712 3.797998 0.000000 3.676941 1.381218 1.394598 2.438684 2.830519 0.000000 5.223775 1.483681 3.766959 2.538396 5.199518 2.509059 0.000000 2.427497 2.439362 2.417909 1.421375 2.485442 1.404224 2.923098 0.000000 4.212527 2.473097 4.152463 1.304463 4.844007 2.758282 1.536242 2.358610 0.000000 1.259108 3.786675 2.849418 2.507929 1.460034 2.506244 4.400138 1.477042 3.699450 0.000000 3.528565 3.666814 1.408552 4.187714 1.305790 2.413581 4.922440 2.766339 4.966722 2.401023 0.000000 5.935352 2.143191 4.402026 3.247284 5.914931 3.241569 1.111924 3.693615 2.176847 5.138873 5.592536 0.000000 5.939150 2.142897 4.404062 3.248774 5.918321 3.243519 1.111858 3.696358 2.176662 5.142438 5.595320 1.785328 0.000000 5.738758 1.020162 2.572259 3.858680 4.766672 2.086403 2.158017 3.355356 3.417079 4.591761 3.973922 2.540811 2.539234 0.000000 5.128903 2.604164 1.023394 4.550092 3.305398 2.116782 4.086011 3.354801 4.781855 3.871774 2.111877 4.612806 4.614135 2.374011 0.000000 4.865134 3.468575 5.251344 2.061440 5.819011 3.857205 2.242814 3.351597 1.098923 4.569038 6.034481 2.584442 2.582711 4.339561 5.867653 0.000000 4.435512 4.499035 2.117912 5.282676 2.088044 3.373436 5.852374 3.861518 6.022607 3.409426 1.097382 6.478848 6.481462 4.612349 2.378613 7.101288 0.000000 C6H6N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0904 AuxInfo=1/0/N:9,7,11,8,6,10,4,2,3,5,1/CRV:1.3,3.3,4.3,5.3,6.3,7.2,10.2,11.1/rA:17O1NNN2N2C3CC3C3C3C3HHHHHH/rB:;;;;s2s3;s2;s4s6;s4s7;s1s5s8;s3s5;s7;s7;s2;s3;s9;s11;/rC:;;;;;;;;;;;;;;;;; 1.9577824 1.0775058 0.6980830 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= 3081 NPrTT= 16180 LenC2= 2947 LenP2D= 10875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.89D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -525.543921186640 -525.416042077759 0.127879108882 -525.598706996813 -0.182664919054 -523.232388369390 2.366318627423 -525.672901897854 -2.440513528464 -525.721522779087 -0.048620881234 -525.762112449931 -0.040589670843 -525.765552370905 -0.003439920974 -525.766527473506 -0.000975102601 -525.766576664865 -0.000049191359 -525.766588003767 -0.000011338902 -525.766593592122 -0.000005588355 -525.766594545290 -0.000000953168 -525.766576347932 0.000018197358 -525.766576441611 -0.000000093679 -525.766576429243 0.000000012368 -525.766576470409 -0.000000041166 -525.766576478110 -0.000000007702 -525.766576478458 -0.000000000348 -525.766576478514 -0.000000000055 -525.766576478523 -0.000000000009 -525.766576478516 0.000000000007 -525.766576479 22 5.234494662644e+02 -2.390470960585e+03 7.595364880194e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29192823. IVT= 64900 IEndB= 64900 NGot= 402653184 MDV= 374437029 LenX= 374437029 LenY= 374421704 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= 7503 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29185127. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.99D-15 1.85D-09 XBig12= 3.57D+02 1.08D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.99D-15 1.85D-09 XBig12= 1.05D+02 1.67D+00. 51 vectors produced by pass 2 Test12= 5.99D-15 1.85D-09 XBig12= 8.38D-01 1.35D-01. 51 vectors produced by pass 3 Test12= 5.99D-15 1.85D-09 XBig12= 6.86D-04 2.72D-03. 42 vectors produced by pass 4 Test12= 5.99D-15 1.85D-09 XBig12= 2.34D-07 6.11D-05. 13 vectors produced by pass 5 Test12= 5.99D-15 1.85D-09 XBig12= 2.57D-11 7.90D-07. 2 vectors produced by pass 6 Test12= 5.99D-15 1.85D-09 XBig12= 3.13D-15 7.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 261 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.777 2.049 110.468 -0.003 0.001 42.657 271.868 40.927 273.506 0.013 0.021 65.076 (Enter /mnt/data/applications/G09/g09/l716.exe) PT437.300S 2017-09-14T20:06:05.000+02:00 -18.71470 -14.08765 -14.06875 -14.01388 -14.00009 -10.02836 -9.99795 -9.98471 -9.97655 -9.95450 -9.94064 -0.95991 -0.92119 -0.90065 -0.85547 -0.82428 -0.73737 -0.66950 -0.63448 -0.60812 -0.56444 -0.53817 -0.51503 -0.47043 -0.45240 -0.44978 -0.43775 -0.41100 -0.41041 -0.38533 -0.34404 -0.33002 -0.33001 -0.29761 -0.23834 -0.22323 -0.20955 -0.18647 -0.18032 -0.08737 -0.05650 -0.02149 -0.00360 0.02450 0.05928 0.09092 0.09302 0.10067 0.11107 0.14325 0.14723 0.16456 0.17220 0.19247 0.21146 0.22264 0.22695 0.24846 0.25175 0.25741 0.26292 0.26740 0.29805 0.30348 0.31873 0.32010 0.33474 0.34347 0.35425 0.37135 0.37539 0.40355 0.43697 0.44642 0.45089 0.48900 0.51956 0.52381 0.54667 0.54830 0.55916 0.57184 0.62769 0.64645 0.65296 0.68154 0.69308 0.73506 0.75639 0.76062 0.79752 0.80547 0.82961 0.84975 0.86968 0.89699 0.92164 0.94823 1.01294 1.02355 1.04151 1.04778 1.07375 1.09921 1.16246 1.23947 1.33456 1.35385 1.41006 1.51772 1.73256 22.30146 22.42977 22.45253 22.54575 22.56843 22.66461 31.40278 31.47247 31.50416 31.53473 41.58640 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N N C C C C C C H H H H H H -0.208488 -0.412257 -0.390255 0.054978 0.014993 0.374088 -0.384633 -0.094913 -0.274111 0.016854 -0.237524 0.232814 0.232773 0.303305 0.303133 0.231171 0.238070 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N N N C C C C C C -0.208488 -0.108951 -0.087122 0.054978 0.014993 0.374088 0.080955 -0.094913 -0.042940 0.016854 0.000546 0.00000 -2.74233287e+00 -3.84909326e+00 8.50192506e-04 1.33777003e+02 2.04885358e+00 1.10468385e+02 -2.79275396e-03 1.30505209e-03 4.26574243e+01 -87.9011 -8.4849 -0.0004 -0.0003 0.0008 15.4501 18.7472 79.5584 187.8229 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -87.8909 79.4785 187.8180 201.7234 285.9572 345.9918 425.0007 454.5152 482.0497 520.8748 539.8178 542.4829 552.9123 653.9093 661.3696 750.0762 782.6053 817.5854 848.9845 861.3193 885.1909 947.5671 1016.9027 1054.4378 1073.7696 1185.9630 1206.9715 1252.0214 1282.7653 1315.8885 1358.4634 1363.7358 1424.8253 1484.7255 1525.9605 1581.0431 1601.9788 1608.1688 1613.4747 2925.4008 2957.0450 3104.5002 3119.3300 3508.6680 3558.4072 2.4308 6.2633 4.4729 4.5582 7.8323 1.2349 3.1985 6.7660 10.3754 7.3944 2.6857 8.7415 1.4747 8.4688 9.3500 3.4952 6.8238 1.5479 6.4955 3.6169 1.4611 6.6275 1.6861 3.7366 3.4617 3.6169 1.0695 5.9230 1.3281 1.9824 1.2768 1.3668 2.6611 1.2333 2.0483 3.3435 6.3884 7.9815 9.6113 1.0565 1.1056 1.0903 1.0927 1.0785 1.0772 0.0111 0.0233 0.0930 0.1093 0.3773 0.0871 0.3404 0.8235 1.4205 1.1820 0.4611 1.5157 0.2656 2.1336 2.4096 1.1586 2.4624 0.6096 2.7584 1.5810 0.6745 3.5061 1.0273 2.4477 2.3516 2.9973 0.9180 5.4704 1.2875 2.0224 1.3883 1.4977 3.1830 1.6019 2.8102 4.9243 9.6595 12.1619 14.7420 5.3269 5.6959 6.1913 6.2641 7.8228 8.0363 0.0065 0.1485 0.2558 11.5509 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