Gaussian 09 GINC-KIMIK2029 CBGUSER 000252084 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.08979999999997 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:20O1O1NNN2NC3C3C3C3C3CHHHHHHHH/rB:;;;;;s3s4s5;s6;s1s3s8;s5s8;s2s4;s11;s3;s4;s10;s12;s12;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2373.inp" -scrdir="/scratch/" chk=000252084.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000252084 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 14 12 12 12 12 12 12 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 12.0000000 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 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 4 4 4 5 5 6 6 6 8 8 10 11 12 12 12 9 11 7 9 13 7 11 14 7 10 8 19 20 9 10 15 12 16 17 18 1.2144 1.2147 1.4056 1.4354 1.0421 1.4263 1.421 1.0309 1.3383 1.3919 1.4222 1.0137 1.0197 1.4776 1.3748 1.0961 1.4948 1.1058 1.1006 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 7 7 11 7 8 8 19 3 3 4 6 6 9 1 1 3 5 5 8 2 2 4 11 11 11 16 16 17 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 9 13 13 11 14 14 10 19 20 20 4 5 5 9 10 10 3 8 8 8 15 15 4 12 12 16 17 18 17 18 18 120.5047 120.9733 118.5213 125.6259 114.1668 120.2072 118.0843 113.4981 112.9101 110.2315 120.0761 123.5492 116.3733 116.8758 122.6546 120.1472 117.9871 127.2719 114.7321 122.9645 114.1471 122.8882 120.7057 125.2876 114.0067 109.9429 112.7442 112.799 106.6195 106.6559 107.7146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 13 7 7 13 13 11 11 14 14 7 7 14 14 10 10 7 7 19 19 20 20 6 6 10 10 6 6 9 9 2 2 2 4 4 4 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 7 7 7 7 11 11 11 11 7 7 10 10 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 4 5 4 5 1 8 1 8 3 5 3 5 2 12 2 12 3 4 8 15 9 10 9 10 1 3 1 3 5 15 5 15 16 17 18 16 17 18 -179.903 -0.3462 -0.2133 179.3435 178.2272 -0.7655 -1.47 179.5372 0.5239 -179.0639 -179.348 1.0642 0.3049 -179.7141 -179.8303 0.1507 1.344 -179.084 -1.2065 178.623 -139.9974 46.523 -13.6184 172.902 8.3471 -172.7707 -178.0007 0.8816 173.352 -6.4628 0.0788 -179.736 0.0654 -118.7522 118.9643 -179.9146 61.2678 -61.0156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20376 LenC2= 3631 LenP2D= 12785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.77D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00709 0.00827 0.01214 0.01298 0.01368 0.01380 0.01410 0.01513 0.01690 0.01753 0.02022 0.02172 0.02766 0.04190 0.04784 0.07193 0.07544 0.14040 0.15122 0.15998 0.16014 0.16029 0.16042 0.16078 0.16095 0.21340 0.23176 0.23394 0.24125 0.24809 0.25007 0.25274 0.25864 0.31760 0.33042 0.33624 0.33654 0.34005 0.34114 0.35793 0.37450 0.40671 0.41114 0.42279 0.42640 0.43279 0.44604 0.45847 0.46300 0.49230 0.56301 0.60425 0.87959 0.98055 RFO step: Lambda=-1.50198341D-06. 1 2 3 0.00183183 0.00000409 0.00000000 0.00001295 0.00001266 0.00001266 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 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 2.40510 2.40781 2.61995 2.66319 1.96384 2.67364 2.63385 1.93455 2.50900 2.62634 2.60874 1.91805 1.92962 2.79557 2.64546 2.06819 2.87257 2.07699 2.08904 2.08904 2.13663 2.04464 2.10192 2.22215 1.96419 2.09685 2.04679 2.13668 2.03968 2.10682 2.06939 2.16263 2.05117 1.99096 2.21068 2.08154 2.13885 2.15338 1.99095 2.14784 2.01574 2.11960 2.12696 2.14776 2.00846 1.89577 1.94109 1.94245 1.89905 1.89955 1.88513 3.14127 -0.00084 -0.00009 3.14099 3.13937 0.00137 -0.00246 -3.14046 0.00140 -3.13971 -3.14070 0.00138 0.00426 -3.14105 -3.13679 0.00108 -0.00040 3.14068 0.00099 3.13982 -3.13983 0.00447 0.00025 -3.13864 0.00533 -3.13989 -3.13875 -0.00078 3.13839 -0.00028 -0.00037 -3.13904 0.00646 -2.08300 2.09737 -3.13136 1.06236 -1.04045 0.00008 0.00005 -0.00009 0.00004 -0.00003 -0.00004 0.00003 0.00001 0.00017 0.00001 -0.00019 -0.00009 -0.00012 0.00000 0.00004 0.00001 0.00008 -0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00004 -0.00009 0.00005 0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00006 -0.00003 0.00009 0.00004 -0.00002 -0.00002 -0.00007 0.00004 0.00003 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00008 0.00000 0.00003 0.00003 -0.00002 0.00001 -0.00006 -0.00003 0.00009 -0.00005 0.00013 -0.00001 -0.00007 -0.00009 -0.00004 -0.00007 -0.00014 0.00005 -0.00017 0.00002 0.00005 0.00008 -0.00006 0.00004 0.00003 -0.00005 -0.00003 -0.00011 -0.00017 -0.00003 -0.00010 0.00004 0.00009 -0.00001 0.00001 -0.00009 0.00011 0.00010 0.00010 -0.00008 -0.00010 -0.00009 -0.00008 -0.00002 0.00032 -0.00027 0.00016 0.00019 -0.00003 0.00005 0.00001 -0.00004 -0.00015 -0.00011 -0.00016 0.00024 -0.00009 0.00005 -0.00039 0.00009 -0.00006 -0.00007 -0.00038 -0.00027 0.00065 -0.00049 -0.00003 0.00052 0.00033 -0.00009 -0.00002 -0.00009 -0.00005 -0.00008 0.00013 0.00015 0.00007 -0.00022 -0.00024 -0.00027 0.00049 -0.00014 -0.00011 0.00025 -0.00016 -0.00041 0.00056 -0.00022 0.00046 0.00029 -0.00023 -0.00025 -0.00007 -0.00024 0.00003 -0.00101 -0.00074 0.00253 -0.00083 0.00332 -0.00003 -0.00108 -0.00133 -0.00090 -0.00115 -0.00335 0.00067 -0.00354 0.00047 0.00068 0.00095 -0.00054 0.00057 0.00008 -0.00092 -0.00012 -0.00112 -0.00338 0.00001 -0.00246 0.00093 0.00076 -0.00041 -0.00029 -0.00146 0.00157 0.00170 0.00128 -0.00250 -0.00236 -0.00278 0.00025 0.00018 -0.00044 0.00023 -0.00018 -0.00021 -0.00001 -0.00002 0.00018 0.00003 -0.00031 -0.00013 -0.00004 -0.00031 0.00021 -0.00004 0.00063 -0.00015 0.00005 0.00003 0.00049 0.00039 -0.00088 0.00049 0.00015 -0.00064 -0.00038 -0.00001 -0.00019 0.00020 0.00003 0.00001 -0.00004 -0.00015 -0.00003 0.00017 0.00017 0.00031 -0.00048 0.00018 0.00026 -0.00044 0.00027 0.00039 -0.00066 0.00024 -0.00063 -0.00061 0.00037 0.00045 0.00022 -0.00024 0.00052 0.00031 0.00107 -0.00023 0.00010 -0.00080 -0.00047 0.00007 -0.00064 0.00060 -0.00012 0.00010 0.00160 -0.00046 0.00104 -0.00034 0.00042 -0.00048 0.00116 0.00002 -0.00127 -0.00143 -0.00272 -0.00169 -0.00203 -0.00051 -0.00085 0.00243 0.00069 0.00109 -0.00066 0.00191 0.00167 0.00225 0.00038 0.00015 0.00072 0.00017 0.00016 -0.00012 -0.00004 -0.00002 -0.00001 -0.00005 0.00003 0.00020 0.00000 -0.00046 -0.00024 -0.00019 -0.00008 0.00012 0.00001 0.00024 -0.00007 -0.00001 -0.00004 0.00011 0.00012 -0.00023 -0.00001 0.00012 -0.00012 -0.00005 -0.00004 -0.00014 0.00018 -0.00002 -0.00007 0.00008 0.00001 0.00004 -0.00005 -0.00006 0.00005 0.00001 0.00004 0.00014 -0.00019 0.00012 -0.00001 -0.00010 0.00002 -0.00017 -0.00033 0.00015 0.00020 0.00014 -0.00048 0.00055 -0.00070 0.00033 0.00230 -0.00073 0.00252 -0.00050 -0.00101 -0.00197 -0.00030 -0.00126 -0.00325 0.00227 -0.00400 0.00152 0.00035 0.00137 -0.00102 0.00174 0.00010 -0.00219 -0.00155 -0.00384 -0.00507 -0.00202 -0.00297 0.00008 0.00319 0.00028 0.00080 -0.00212 0.00347 0.00338 0.00353 -0.00212 -0.00221 -0.00206 2.40527 2.40797 2.61984 2.66315 1.96382 2.67362 2.63380 1.93457 2.50919 2.62634 2.60828 1.91781 1.92942 2.79550 2.64557 2.06820 2.87281 2.07693 2.08903 2.08900 2.13673 2.04477 2.10169 2.22214 1.96432 2.09673 2.04674 2.13664 2.03954 2.10700 2.06937 2.16256 2.05125 1.99097 2.21073 2.08149 2.13879 2.15343 1.99096 2.14788 2.01589 2.11942 2.12708 2.14775 2.00835 1.89579 1.94092 1.94212 1.89920 1.89975 1.88527 3.14079 -0.00028 -0.00079 3.14132 -3.14152 0.00064 0.00006 -3.14096 0.00039 3.14150 -3.14100 0.00011 0.00101 -3.13878 -3.14080 0.00260 -0.00006 -3.14114 -0.00003 3.14156 -3.13973 0.00228 -0.00130 3.14071 0.00026 3.14128 3.14147 -0.00070 3.14158 -0.00001 0.00043 -3.14116 0.00993 -2.07963 2.10091 -3.13348 1.06014 -1.04251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000068 0.005019 0.001832 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.414869e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 4 4 4 5 5 6 6 6 8 8 10 11 12 12 12 9 11 7 9 13 7 11 14 7 10 8 19 20 9 10 15 12 16 17 18 1.2727 1.2742 1.3864 1.4093 1.0392 1.4148 1.3938 1.0237 1.3277 1.3898 1.3805 1.015 1.0211 1.4794 1.3999 1.0944 1.5201 1.0991 1.1055 1.1055 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 7 7 9 7 7 11 7 8 8 19 3 3 4 6 6 9 1 1 3 5 5 8 2 2 4 11 11 11 16 16 17 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 9 13 13 11 14 14 10 19 20 20 4 5 5 9 10 10 3 8 8 8 15 15 4 12 12 16 17 18 17 18 18 122.4197 117.1494 120.4309 127.3196 112.5399 120.1405 117.2723 122.4227 116.8651 120.7122 118.5674 123.9095 117.5231 114.0735 126.6629 119.2635 122.5473 123.3794 114.073 123.062 115.4935 121.4443 121.866 123.0576 115.0761 108.6197 111.2161 111.2943 108.8077 108.8361 108.0097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 9 9 13 13 7 7 13 13 11 11 14 14 7 7 14 14 10 10 7 7 19 19 20 20 6 6 10 10 6 6 9 9 2 2 2 4 4 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 11 7 7 7 7 9 9 9 9 7 7 7 7 11 11 11 11 7 7 10 10 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 4 5 4 5 1 8 1 8 3 5 3 5 2 12 2 12 3 4 8 15 9 10 9 10 1 3 1 3 5 15 5 15 16 17 18 16 17 179.9816 -0.0478 -0.0052 179.9654 -180.1274 0.0785 -0.1411 -179.9352 0.0802 180.1078 -179.9487 0.0788 0.2441 -179.9689 -179.725 0.0621 -0.023 -180.0522 0.0566 179.8986 -179.8988 0.2562 0.0144 180.1694 0.3056 180.0977 180.163 -0.0448 179.8166 -0.0163 -0.0212 -179.854 0.3703 -119.3473 120.1707 -179.4139 60.8685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:12,10,11,8,9,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:20O1O1NNN2NC3C3C3C3C3CHHHHHHHH/rB:;;;;;s3s4s5;s6;s1s3s8;s5s8;s2s4;s11;s3;s4;s10;s12;s12;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.468115 0.000000 2.274026 2.685209 0.000000 4.727060 2.292992 2.453419 0.000000 4.087223 4.194048 2.417792 2.349682 0.000000 2.876376 6.424606 3.740970 5.611746 3.739415 0.000000 3.550267 2.874409 1.405578 1.426277 1.338264 4.187098 0.000000 2.414785 5.120145 2.453259 4.195785 2.431089 1.422197 2.770264 0.000000 1.214362 4.042434 1.435443 3.771294 2.876391 2.470993 2.466674 1.477580 0.000000 3.615766 5.136776 2.771062 3.630528 1.391930 2.454155 2.341430 1.374840 2.472629 0.000000 5.086929 1.214747 2.959071 1.421028 3.695274 6.569247 2.532735 5.179032 4.394417 4.869776 0.000000 6.581332 2.409935 4.437350 2.445811 4.776343 7.964896 3.814957 6.557468 5.869802 6.076289 1.494764 0.000000 2.507923 1.971415 1.042088 2.678420 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13241 0.85927 0.96816 0.84093 1.24513 1.09223 1.08129 0.38768 0.35424 0.27222 1.13240 0.85930 0.96804 0.84265 1.27228 1.07651 1.07570 0.39426 0.35123 0.26521 1.15924 0.83102 0.83554 0.73961 0.98650 1.08050 1.02875 0.13963 0.37414 0.25179 1.15919 0.83112 0.82827 0.73253 0.95714 1.10579 1.04534 0.15039 0.35293 0.25233 1.15967 0.83046 0.87957 0.72185 0.98718 0.93919 1.02556 0.06757 0.22913 0.24475 1.15926 0.83108 0.83407 0.80535 0.94447 1.04753 1.10466 0.20955 0.29548 0.37951 1.17436 0.81452 0.77631 0.18703 0.83107 0.85108 0.85455 -0.02812 0.14856 0.15523 1.17435 0.81417 0.76298 0.32989 0.83648 0.85700 0.89545 -0.05300 0.17501 0.00498 1.17443 0.81401 0.78997 0.17739 0.83164 0.82721 0.87451 0.10815 0.15893 0.11508 1.17432 0.81421 0.75649 0.48509 0.84923 0.86346 0.90152 0.15078 0.21757 0.17463 1.17453 0.81416 0.79825 0.20807 0.91725 0.76612 0.81343 0.02959 0.12532 0.08538 1.17414 0.81431 0.72460 0.72163 0.87371 0.94202 0.94584 0.14278 0.22595 0.24099 0.45852 0.14329 0.48256 0.17199 0.51354 0.23625 0.50180 0.22993 0.50496 0.24416 0.50511 0.24449 0.50452 0.20772 0.49416 0.18962 2.9900 -2.3407 -2.3729 4.4777 -50.9870 -70.2302 -78.6050 9.8737 -1.7516 -4.5223 15.6204 -3.6228 -11.9976 9.8737 -1.7516 -4.5223 35.7084 -35.4086 -38.5160 -12.3879 -40.0050 -22.7849 9.0619 -19.6953 -16.8343 -5.6878 -1971.8551 -362.7835 -475.7177 -85.1007 -75.0528 -235.1635 -134.7669 -3.5423 -145.3218 -404.6514 -506.9116 -141.0508 -55.9210 0.2428 -73.0606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:12,10,11,8,9,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:20O1O1NNN2NC3C3C3C3C3CHHHHHHHH/rB:;;;;;s3s4s5;s6;s1s3s8;s5s8;s2s4;s11;s3;s4;s10;s12;s12;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.489120 0.000000 2.352852 2.696554 0.000000 4.761080 2.332635 2.408296 0.000000 4.156380 4.236491 2.395580 2.345346 0.000000 2.749813 6.340773 3.652165 5.554962 3.749318 0.000000 3.616924 2.924521 1.386419 1.414828 1.327704 4.140428 0.000000 2.424890 5.112614 2.423931 4.176734 2.452373 1.380488 2.761907 0.000000 1.272726 3.999877 1.409300 3.722883 2.884007 2.400067 2.450164 1.479354 0.000000 3.663162 5.154156 2.739306 3.613289 1.389799 2.484632 2.320645 1.399915 2.484540 0.000000 5.113402 1.274159 2.924834 1.393772 3.671695 6.478378 2.517017 5.141472 4.333709 4.834436 0.000000 6.632180 2.459107 4.429393 2.459508 4.780709 7.914581 3.826940 6.553925 5.838200 6.072779 1.520099 0.000000 2.626342 1.897841 1.039219 2.557021 3.297582 4.517857 2.077748 3.390407 2.133005 3.775670 2.529885 4.034800 0.000000 5.614501 3.244937 3.283475 1.023717 2.431871 6.037373 2.039643 4.667014 4.485955 3.817259 2.103208 2.598955 3.561463 0.000000 4.590314 6.182949 3.832241 4.451171 2.106817 2.800536 3.285925 2.180843 3.493568 1.094438 5.754788 6.884856 4.866977 4.453923 0.000000 7.024253 2.566198 4.998426 3.371689 5.716914 8.604532 4.643275 7.278257 6.391892 6.947104 2.141401 1.099097 4.400471 3.662672 7.821823 0.000000 7.123703 3.181252 4.882775 2.773711 4.929773 8.218960 4.134475 6.854196 6.262080 6.255000 2.179225 1.105473 4.599351 2.662646 6.984599 1.792628 0.000000 7.126665 3.186450 4.883112 2.765976 4.919089 8.215617 4.128622 6.849618 6.262351 6.245849 2.180204 1.105471 4.604079 2.647505 6.973459 1.792944 1.788801 0.000000 3.762781 7.209729 4.513991 6.196632 4.151497 1.014989 4.794217 2.106767 3.356228 2.773390 7.234561 8.617814 5.436649 6.550913 2.678999 9.374706 8.864759 8.859038 0.000000 2.321196 6.469744 3.879662 6.043072 4.506916 1.021109 4.655608 2.054850 2.484590 3.362631 6.798653 8.287633 4.580157 6.648426 3.801360 8.874636 8.654219 8.653951 1.769609 0.000000 2.2652918 0.5346443 0.4337523 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= 133 133 134 134 134 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 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= 3916 NPrTT= 20376 LenC2= 3631 LenP2D= 12792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.57D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -601.879897335664 -601.929490185052 -0.049592849389 -602.021971306947 -0.092481121894 -601.474595518315 0.547375788631 -602.147769464741 -0.673173946425 -602.179227874438 -0.031458409698 -602.184616819004 -0.005388944565 -602.184953300591 -0.000336481587 -602.185001562854 -0.000048262264 -602.185009605987 -0.000008043132 -602.185086017789 -0.000076411803 -602.185084740362 0.000001277427 -602.185086264660 -0.000001524298 -602.185086251058 0.000000013601 -602.185086283322 -0.000000032263 -602.185086284748 -0.000000001427 -602.185086284792 -0.000000000044 -602.185086284806 -0.000000000014 -602.185086284809 -0.000000000003 -602.185086285 19 5.998280374629e+02 -2.770329562626e+03 8.870234028338e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17635171e+00 -9.20918940e-01 -9.33561576e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.049606430 0.028453482 0.058035689 -0.026864559 0.036078095 0.062330248 0.004968556 -0.011659655 -0.019899558 -0.002419163 0.002643142 0.003631192 0.005744049 0.003920506 0.005228080 0.014587898 -0.004944283 0.014186183 0.002397045 0.000408003 0.002137414 -0.020636453 0.010706178 0.002163286 0.045998366 -0.022625998 -0.048062703 0.017833106 -0.004375222 -0.009040647 0.009120185 -0.039296820 -0.061439922 0.021140331 0.006677097 0.002719454 0.000012709 -0.005577841 -0.007261743 -0.005152505 0.001872962 0.004663840 -0.002108714 0.001381412 0.001539938 -0.003935382 -0.001249583 -0.000499363 -0.002117356 0.000015633 -0.003838092 -0.001162406 -0.004168543 -0.001098318 -0.005726852 -0.006914407 -0.010262733 -0.002072426 0.008655842 0.004767756 0.062330248 0.020795036 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -602.203392877688 -602.203474751342 -0.000081873653 -602.203474221412 0.000000529930 -602.203475153777 -0.000000932365 -602.203475334710 -0.000000180932 -602.203475356916 -0.000000022206 -602.203475358141 -0.000000001225 -602.203475358160 -0.000000000019 -602.203475358186 -0.000000000026 -602.203475358193 -0.000000000007 -602.203475358 10 5.995468953635e+02 -2.769709923770e+03 8.868970320415e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 -18.766589 -18.738268 -14.068156 -14.055647 -14.016998 -14.008658 -10.035511 -10.024667 -10.009839 -9.962361 -9.938989 -9.923391 -0.985253 -0.958264 -0.924276 -0.865220 -0.848901 -0.828636 -0.717831 -0.682703 -0.621728 -0.606853 -0.575629 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2.723330 2.851894 2.975246 2.878500 2.863483 2.753420 3.063034 2.887562 2.530194 2.587978 2.859068 2.768713 2.805215 2.636036 2.898523 3.306883 3.783161 3.787167 3.782625 5.086828 5.196374 57.408616 57.404961 57.401206 57.396946 57.386965 57.389706 80.073920 80.075161 80.071662 80.070513 105.847065 105.842616 5.995468953635D+02 PT811.200S Thu Feb 8 05:33:18 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N N C C C C C C H H H H H H H H -0.233554 -0.237580 -0.426720 -0.415034 -0.084936 -0.610971 0.235410 0.202705 0.128685 -0.387292 0.267889 -0.805972 0.398185 0.345447 0.250216 0.268260 0.250881 0.250404 0.287758 0.316220 0.00000 -14.00866 -10.03551 -10.02467 -10.00984 -9.96236 -9.93899 -9.92339 -0.98525 -0.95826 -0.92428 -0.86522 -0.84890 -0.82864 -0.71783 -0.68270 -0.62173 -0.60685 -0.57563 -0.51955 -0.50670 -0.50293 -0.45663 -0.44340 -0.43780 -0.43078 -0.41057 -0.39693 -0.37703 -0.37033 -0.36336 -0.35116 -0.32898 -0.31553 -0.26575 -0.24731 -0.23810 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13252 0.85919 0.97118 0.86722 1.20809 1.09690 1.06938 0.39230 0.37984 0.30667 1.13251 0.85923 0.97004 0.87339 1.26331 1.07138 1.04622 0.41261 0.37134 0.28838 1.15918 0.83105 0.83464 0.72519 0.99730 1.08460 1.03877 0.12935 0.36445 0.23731 1.15914 0.83114 0.82958 0.71466 0.97076 1.10451 1.05358 0.14555 0.33421 0.24623 1.15966 0.83047 0.87974 0.71796 0.98873 0.93853 1.02909 0.06548 0.21987 0.24067 1.15902 0.83141 0.81274 0.75595 0.95715 1.13239 1.06773 0.19790 0.42252 0.32036 1.17427 0.81453 0.77359 0.16273 0.83227 0.87049 0.86599 -0.02861 0.14654 0.15937 1.17436 0.81420 0.76498 0.30951 0.84331 0.84574 0.89399 -0.03833 0.11132 0.00429 1.17445 0.81408 0.78568 0.20144 0.83093 0.82449 0.86056 0.11548 0.16385 0.11635 1.17429 0.81428 0.75138 0.48064 0.84108 0.87156 0.90609 0.15778 0.22233 0.18504 1.17458 0.81421 0.79496 0.23796 0.90640 0.75990 0.80069 0.03448 0.13343 0.08722 1.17417 0.81431 0.72494 0.72531 0.86045 0.94008 0.94472 0.14114 0.22120 0.23693 0.45779 0.14111 0.48545 0.16572 0.51477 0.24733 0.50388 0.22401 0.50387 0.25183 0.50394 0.25233 0.49401 0.19795 0.48000 0.17241 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N N C C C C C C H H H H H H H H -0.283284 -0.288390 -0.401838 -0.389368 -0.070178 -0.657165 0.228833 0.276634 0.112694 -0.404474 0.256168 -0.783236 0.401101 0.348834 0.237893 0.272114 0.244304 0.243731 0.308037 0.347591 0.00000 7.59309870e-01 -8.32036402e-01 -1.45436575e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9300 -2.1148 -3.6966 4.6757 -46.3596 -73.1946 -78.8749 7.4146 2.3032 -4.6160 19.7834 -7.0515 -12.7319 7.4146 2.3032 -4.6160 -2.4756 -30.4577 -42.7039 -6.6787 -34.7774 -43.2467 3.9400 -20.4041 -19.8949 -9.4199 -1807.3457 -391.7948 -484.1924 -115.4921 15.7062 -259.8953 -138.3784 11.1165 -150.1220 -431.0503 -485.0769 -146.3759 -42.4627 8.0063 -72.8602 0 -602.2034754 5.112E-9 1.43E-4 14.708471,-5.2426439,-9.465827,5.5125467,1.712409,-3.4318465 C01 [X(C6H8N4O2)] 0.7593099 -0.8320364 -1.4543658 @ -0.000050945 0.000247474 -0.000068110 -0.000086719 0.000271649 -0.000130498 0.000114536 0.000114108 -0.000128504 -0.000060491 0.000107654 -0.000136305 -0.000081077 -0.000159874 -0.000038541 0.000064653 -0.000065218 0.000027674 0.000100508 0.000077388 0.000187058 -0.000278708 0.000252581 -0.000102938 0.000065449 -0.000449239 0.000184020 0.000009403 0.000136517 -0.000138243 0.000039287 -0.000479959 0.000352117 0.000113314 0.000139255 -0.000115018 -0.000022084 -0.000110604 0.000062579 0.000006728 0.000028383 -0.000019113 -0.000009574 -0.000071671 0.000045702 -0.000010733 -0.000004979 -0.000001764 -0.000001669 0.000011849 0.000010863 -0.000056892 0.000003806 0.000009573 0.000058668 0.000061027 0.000040417 0.000086347 -0.000110146 -0.000040972 160.08979999999997 AuxInfo=1/0/N:12,10,11,8,9,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:20O1O1NNN2NC3C3C3C3C3CHHHHHHHH/rB:;;;;;s3s4s5;s6;s1s3s8;s5s8;s2s4;s11;s3;s4;s10;s12;s12;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000252084 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H8N4O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08979999999997 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:20O1O1NNN2NC3C3C3C3C3CHHHHHHHH/rB:;;;;;s3s4s5;s6;s1s3s8;s5s8;s2s4;s11;s3;s4;s10;s12;s12;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2955.inp" -scrdir="/scratch/" chk=000252084-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 000252084 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 14 12 12 12 12 12 12 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 12.0000000 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 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000486 0.000150 0.020585 0.005527 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.282267e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 681.0625162906 136 320 136 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:12,10,11,8,9,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:20O1O1NNN2NC3C3C3C3C3CHHHHHHHH/rB:;;;;;s3s4s5;s6;s1s3s8;s5s8;s2s4;s11;s3;s4;s10;s12;s12;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.489119 0.000000 2.352851 2.696554 0.000000 4.761080 2.332635 2.408297 0.000000 4.156379 4.236491 2.395581 2.345346 0.000000 2.749814 6.340773 3.652165 5.554962 3.749318 0.000000 3.616924 2.924521 1.386420 1.414828 1.327703 4.140429 0.000000 2.424889 5.112613 2.423930 4.176734 2.452374 1.380488 2.761907 0.000000 1.272726 3.999876 1.409299 3.722883 2.884007 2.400067 2.450164 1.479354 0.000000 3.663162 5.154155 2.739306 3.613289 1.389799 2.484632 2.320645 1.399915 2.484540 0.000000 5.113402 1.274159 2.924834 1.393773 3.671695 6.478378 2.517017 5.141471 4.333709 4.834436 0.000000 6.632180 2.459108 4.429393 2.459507 4.780708 7.914581 3.826940 6.553925 5.838200 6.072779 1.520099 0.000000 2.626342 1.897840 1.039220 2.557022 3.297583 4.517858 2.077749 3.390407 2.133006 3.775671 2.529885 4.034800 0.000000 5.614500 3.244938 3.283475 1.023717 2.431871 6.037373 2.039643 4.667013 4.485954 3.817259 2.103208 2.598955 3.561464 0.000000 4.590314 6.182948 3.832241 4.451170 2.106817 2.800536 3.285925 2.180844 3.493569 1.094438 5.754788 6.884856 4.866978 4.453922 0.000000 7.024253 2.566199 4.998427 3.371690 5.716914 8.604532 4.643276 7.278258 6.391892 6.947104 2.141401 1.099098 4.400471 3.662673 7.821824 0.000000 7.123703 3.181253 4.882776 2.773711 4.929773 8.218961 4.134476 6.854196 6.262080 6.255000 2.179225 1.105472 4.599351 2.662647 6.984599 1.792628 0.000000 7.126665 3.186450 4.883113 2.765977 4.919088 8.215617 4.128622 6.849618 6.262351 6.245849 2.180204 1.105472 4.604080 2.647506 6.973459 1.792945 1.788802 0.000000 3.762781 7.209729 4.513991 6.196632 4.151497 1.014989 4.794217 2.106768 3.356228 2.773390 7.234562 8.617814 5.436650 6.550912 2.679000 9.374706 8.864760 8.859039 0.000000 2.321196 6.469744 3.879662 6.043073 4.506917 1.021110 4.655609 2.054851 2.484590 3.362631 6.798653 8.287633 4.580158 6.648426 3.801361 8.874637 8.654220 8.653952 1.769609 0.000000 C6H8N4O2 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 0 160.08979999999997 AuxInfo=1/0/N:12,10,11,8,9,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:20O1O1NNN2NC3C3C3C3C3CHHHHHHHH/rB:;;;;;s3s4s5;s6;s1s3s8;s5s8;s2s4;s11;s3;s4;s10;s12;s12;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 2.2652918 0.5346443 0.4337524 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= 3916 NPrTT= 20376 LenC2= 3631 LenP2D= 12792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.57D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -601.894835500886 -601.934300197915 -0.039464697029 -602.031149260616 -0.096849062701 -601.408109973785 0.623039286831 -602.159948381856 -0.751838408070 -602.195976630013 -0.036028248157 -602.202657126678 -0.006680496666 -602.203477527658 -0.000820400979 -602.203530362621 -0.000052834963 -602.203544440070 -0.000014077449 -602.203545913206 -0.000001473137 -602.203473442195 0.000072471011 -602.203473472866 -0.000000030671 -602.203473526648 -0.000000053782 -602.203473570463 -0.000000043816 -602.203473581674 -0.000000011211 -602.203473582916 -0.000000001242 -602.203473582935 -0.000000000019 -602.203473582963 -0.000000000028 -602.203473583 19 5.995469177906e+02 -2.769710118986e+03 8.868972113215e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690267. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.43D-15 1.59D-09 XBig12= 6.11D+02 2.21D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.43D-15 1.59D-09 XBig12= 1.79D+02 3.52D+00. 60 vectors produced by pass 2 Test12= 6.43D-15 1.59D-09 XBig12= 8.89D-01 1.07D-01. 60 vectors produced by pass 3 Test12= 6.43D-15 1.59D-09 XBig12= 7.44D-04 4.11D-03. 48 vectors produced by pass 4 Test12= 6.43D-15 1.59D-09 XBig12= 1.89D-07 7.03D-05. 11 vectors produced by pass 5 Test12= 6.43D-15 1.59D-09 XBig12= 1.71D-11 4.18D-07. 2 vectors produced by pass 6 Test12= 6.43D-15 1.59D-09 XBig12= 1.36D-15 4.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 301 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.492 1.723 109.340 -0.030 0.013 46.522 350.962 19.483 287.059 -0.045 -0.003 68.667 (Enter /mnt/data/applications/G09/g09/l716.exe) PT599.600S Thu Feb 8 05:35:55 2018 -18.76659 -18.73827 -14.06816 -14.05564 -14.01698 -14.00865 -10.03552 -10.02467 -10.00984 -9.96236 -9.93898 -9.92339 -0.98526 -0.95826 -0.92427 -0.86522 -0.84889 -0.82863 -0.71783 -0.68270 -0.62173 -0.60685 -0.57563 -0.51955 -0.50669 -0.50294 -0.45663 -0.44340 -0.43780 -0.43078 -0.41056 -0.39693 -0.37703 -0.37033 -0.36336 -0.35115 -0.32898 -0.31552 -0.26575 -0.24731 -0.23810 -0.23665 -0.21484 -0.17239 -0.07564 -0.05353 -0.01447 0.04253 0.05880 0.08406 0.08504 0.09703 0.10395 0.12104 0.13153 0.13673 0.14994 0.16226 0.16315 0.18016 0.20532 0.21476 0.22571 0.22585 0.24326 0.24631 0.25713 0.26777 0.28459 0.28969 0.29824 0.31949 0.33420 0.33729 0.35548 0.36765 0.37049 0.37714 0.40135 0.42013 0.42096 0.44209 0.46780 0.49551 0.50145 0.50589 0.52431 0.53320 0.54478 0.58257 0.59714 0.64332 0.64788 0.65918 0.69761 0.73559 0.74168 0.75719 0.76878 0.79013 0.80057 0.82771 0.83370 0.85836 0.86869 0.89425 0.94304 0.95626 0.97858 0.99342 1.01209 1.03323 1.07245 1.08444 1.14412 1.17885 1.21664 1.24903 1.32425 1.38171 1.43063 1.45473 1.62698 1.71880 22.31868 22.38988 22.41304 22.55481 22.59092 22.64888 31.42569 31.46518 31.49022 31.52423 41.51058 41.57009 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N N C C C C C C H H H H H H H H -0.283313 -0.288335 -0.402026 -0.389404 -0.070353 -0.657287 0.229172 0.276642 0.112879 -0.404390 0.255999 -0.783189 0.401104 0.348834 0.237921 0.272105 0.244299 0.243721 0.308038 0.347582 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N N C C C C C C -0.283313 -0.288335 -0.000921 -0.040570 -0.070353 -0.001667 0.229172 0.276642 0.112879 -0.166469 0.255999 -0.023063 0.00000 -4.89361701e-01 -1.77332616e+00 7.27073750e-03 1.80491798e+02 1.72265318e+00 1.09340453e+02 -3.01650572e-02 1.25497745e-02 4.65221927e+01 -80.0096 -3.9376 -0.0010 -0.0008 -0.0007 3.0919 6.5831 72.9805 91.0180 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -79.9865 72.9737 91.0180 143.8590 157.7959 217.1496 295.1797 304.5641 335.4621 364.3748 393.6283 434.8803 481.1330 530.2840 560.3538 566.5196 569.9487 638.2728 662.0732 710.2768 732.4900 756.9996 790.6423 859.2092 937.5901 943.9122 959.8985 1003.4166 1035.3859 1041.1292 1208.0338 1222.6093 1233.3914 1283.8410 1324.6236 1383.8401 1396.7718 1437.1439 1466.0432 1469.9854 1477.0736 1559.5002 1586.4679 1600.2701 1607.9806 1637.3868 2993.3092 3077.7977 3139.7696 3148.5484 3280.2429 3520.9262 3531.5958 3690.9123 1.0378 4.1018 7.3362 5.3631 5.6352 6.0327 3.7311 3.9999 8.2525 1.4410 3.0377 3.4534 5.8719 5.1010 6.5386 1.1352 2.8385 5.6378 3.1079 1.5521 5.5836 7.3914 5.5431 1.4297 1.1278 6.0932 2.4370 1.8770 1.6347 1.6568 2.6420 3.0233 3.2099 2.2465 2.1927 1.2354 2.6499 1.4716 1.0457 1.7550 4.1830 2.3270 2.6995 4.9620 4.7248 2.5878 1.0385 1.0982 1.0982 1.0922 1.0809 1.0472 1.0774 1.1015 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