Gaussian 09 GINC-KIMIK2068 CBGUSER 000210605 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.0865 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,12,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,10.1,11.1/rA:20OO1O1NNCCCC3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s1s7;s4s9;s2s5s10;s1s3s5;s6;s6;s7;s7;s8;s8;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14841.inp" -scrdir="/scratch/" chk=000210605.chk nprocshared=4 mem=3GB #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 000210605 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 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 R21 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 10 9 12 11 12 8 10 19 11 12 20 7 8 13 14 9 15 16 17 18 10 11 1.3839 1.4041 1.2086 1.2015 1.4957 1.4304 1.0279 1.4387 1.4063 1.0331 1.5365 1.5391 1.1058 1.111 1.4904 1.1124 1.1126 1.1117 1.1137 1.3599 1.474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 9 8 8 10 11 11 12 7 7 7 8 8 13 6 6 6 9 9 15 4 4 4 6 6 17 1 1 7 4 4 9 2 2 5 1 1 3 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 10 19 19 12 20 20 8 13 14 13 14 14 9 15 16 15 16 16 6 17 18 17 18 18 7 10 10 9 11 11 5 10 10 3 5 5 121.0917 113.1542 112.2506 111.8364 125.4606 117.3997 117.1389 111.5707 110.1307 109.4599 109.9962 109.1677 106.3729 109.6829 111.2031 110.7514 109.4868 110.3866 105.2538 109.983 112.5906 106.7487 110.1167 109.9418 107.3549 111.4753 122.7239 125.7941 121.0206 117.6764 120.9303 118.2717 128.4328 113.2753 117.0702 116.4398 126.4856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 12 12 9 9 10 10 10 19 19 19 8 8 19 19 12 12 20 20 11 11 20 20 8 8 8 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 6 6 15 15 16 16 1 1 7 7 4 4 9 9 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 12 12 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 7 10 3 5 6 17 18 6 17 18 9 11 9 11 2 10 2 10 1 3 1 3 9 15 16 9 15 16 9 15 16 4 17 18 4 17 18 4 17 18 1 10 1 10 1 10 4 11 4 11 2 5 2 5 -179.533 1.3601 178.0997 -2.6144 51.2237 -71.984 170.4608 178.9619 55.7542 -61.801 -26.6919 160.2538 -154.646 32.2997 -177.3128 1.1916 3.0313 -178.4643 1.2827 -179.5082 -179.0606 0.1485 41.2623 -79.9887 163.347 163.7113 42.4603 -74.204 -79.6774 159.0716 42.4072 -60.1227 64.5231 -177.3891 177.3512 -58.0031 60.0848 60.9874 -174.3669 -56.2791 163.8736 -17.0528 -73.8476 105.2261 41.5714 -139.3549 -171.4403 1.3877 9.5844 -177.5876 -11.1424 170.5392 175.7967 -2.5217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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= 3714 LenP2D= 13351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.47D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00271 0.00554 0.00683 0.01259 0.01388 0.01464 0.01562 0.01632 0.01842 0.03252 0.03396 0.04133 0.04559 0.05036 0.05542 0.05698 0.06026 0.07807 0.08126 0.08829 0.09054 0.10147 0.12071 0.15206 0.16004 0.19145 0.19875 0.22638 0.24416 0.24679 0.24928 0.25023 0.26536 0.27593 0.28173 0.30535 0.32242 0.32317 0.32354 0.32411 0.32498 0.33049 0.33312 0.34542 0.36830 0.40334 0.42454 0.42742 0.43600 0.44565 0.48240 0.49753 0.95002 1.07447 RFO step: Lambda=-1.50113603D-06. 1 2 0.00088781 0.00000084 0.00000360 0.00000349 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.67787 2.67249 2.39132 2.34827 2.77176 2.62247 1.92822 2.67729 2.65445 1.93696 2.93835 2.93007 2.08664 2.08871 2.83820 2.09440 2.09069 2.10308 2.08711 2.60668 2.77755 2.12476 2.08173 2.13649 2.04321 2.23287 2.03240 2.01788 1.94993 1.91617 1.90962 1.90775 1.89922 1.87975 1.91169 1.93382 1.92521 1.92620 1.91112 1.85516 1.91861 1.93893 1.90272 1.90583 1.91976 1.87760 2.00691 2.12549 2.15029 2.13493 2.05122 2.09702 2.12366 2.16986 1.98967 2.11055 1.99649 2.17615 -3.10851 0.00012 -3.13467 0.00804 0.66338 -1.44808 2.76897 -2.70748 1.46425 -0.60189 -0.16283 2.98507 -3.08726 0.06064 -3.13324 0.01044 -0.00145 -3.14095 -0.01400 3.12876 3.13733 -0.00310 0.79082 -1.33824 2.89553 2.91030 0.78124 -1.26817 -1.31346 2.84066 0.79125 -0.98311 1.14812 -3.07839 -3.10745 -0.97622 1.08045 1.12723 -3.02472 -0.96805 2.80947 -0.29865 -1.34010 1.83497 0.69621 -2.41191 -3.13910 -0.00397 -0.03320 3.10192 -0.00476 3.13468 -3.14019 -0.00075 0.00002 0.00020 0.00019 0.00067 0.00026 0.00035 0.00020 0.00001 -0.00023 0.00005 0.00007 0.00008 -0.00001 -0.00004 0.00021 0.00002 -0.00007 -0.00002 -0.00004 0.00012 0.00005 -0.00008 -0.00004 -0.00001 0.00005 0.00007 -0.00005 -0.00003 0.00003 -0.00005 0.00001 0.00003 -0.00004 0.00001 0.00010 -0.00008 0.00002 -0.00001 -0.00007 0.00003 0.00000 -0.00004 0.00002 0.00000 0.00001 0.00001 0.00004 0.00005 -0.00008 0.00002 0.00006 -0.00008 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00002 0.00005 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00007 -0.00007 0.00008 -0.00006 0.00006 0.00000 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 -0.00003 -0.00001 0.00004 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00010 0.00005 -0.00011 0.00003 0.00004 0.00015 0.00026 0.00003 0.00007 0.00014 0.00009 -0.00023 -0.00012 0.00001 0.00001 0.00009 -0.00001 0.00002 -0.00002 -0.00002 0.00004 0.00003 -0.00001 0.00000 -0.00005 -0.00007 -0.00028 -0.00011 -0.00019 -0.00017 0.00005 0.00012 0.00018 -0.00007 0.00000 0.00010 -0.00020 -0.00002 0.00012 0.00020 -0.00027 -0.00003 0.00001 -0.00004 -0.00013 0.00006 0.00003 0.00001 -0.00005 0.00008 -0.00014 0.00003 0.00011 0.00004 0.00013 -0.00017 -0.00008 -0.00023 0.00029 -0.00022 0.00009 0.00010 -0.00062 -0.00078 0.00064 0.00018 0.00124 0.00127 0.00111 -0.00203 -0.00200 -0.00216 -0.00127 -0.00164 0.00181 0.00145 0.00217 -0.00100 0.00202 -0.00115 0.00075 0.00027 0.00091 0.00042 -0.00098 -0.00116 -0.00107 -0.00078 -0.00096 -0.00087 -0.00085 -0.00102 -0.00093 -0.00015 -0.00015 -0.00007 -0.00026 -0.00026 -0.00018 -0.00017 -0.00017 -0.00009 0.00099 0.00115 0.00130 0.00146 0.00124 0.00140 0.00013 0.00050 -0.00005 0.00032 -0.00259 0.00067 -0.00295 0.00032 -0.00005 0.00028 -0.00020 0.00050 0.00077 0.00073 0.00032 0.00028 -0.00038 0.00011 0.00011 0.00005 0.00000 -0.00012 0.00053 0.00007 -0.00024 -0.00010 -0.00009 0.00019 0.00017 -0.00020 0.00024 -0.00018 0.00027 0.00039 -0.00024 -0.00014 -0.00019 -0.00018 0.00011 0.00039 -0.00024 0.00012 0.00009 -0.00063 0.00059 -0.00012 -0.00018 0.00027 0.00001 -0.00045 0.00012 -0.00015 0.00031 0.00017 0.00021 0.00025 -0.00046 0.00008 0.00000 -0.00008 -0.00014 0.00044 -0.00029 0.00003 -0.00005 0.00003 0.00023 0.00006 -0.00025 -0.00072 -0.00166 -0.00119 -0.00120 0.00012 0.00060 0.00058 0.00166 0.00156 0.00002 -0.00007 -0.00020 -0.00049 0.00028 -0.00002 0.00097 0.00048 0.00050 0.00001 0.00167 0.00218 0.00188 0.00192 0.00243 0.00212 0.00203 0.00253 0.00223 0.00009 -0.00056 -0.00027 0.00017 -0.00048 -0.00018 -0.00006 -0.00071 -0.00041 -0.00191 -0.00175 -0.00272 -0.00256 -0.00257 -0.00242 0.00037 0.00047 0.00020 0.00030 -0.00048 -0.00017 -0.00057 -0.00026 -0.00001 0.00042 0.00006 0.00052 0.00084 0.00086 0.00041 0.00006 -0.00050 0.00012 0.00012 0.00014 -0.00001 -0.00010 0.00052 0.00006 -0.00020 -0.00006 -0.00010 0.00020 0.00012 -0.00027 -0.00004 -0.00031 0.00006 0.00021 -0.00018 -0.00003 -0.00001 -0.00025 0.00011 0.00049 -0.00044 0.00010 0.00021 -0.00043 0.00032 -0.00015 -0.00018 0.00023 -0.00012 -0.00039 0.00015 -0.00014 0.00026 0.00026 0.00007 0.00027 -0.00035 0.00013 0.00012 -0.00025 -0.00022 0.00021 0.00000 -0.00018 0.00005 0.00014 -0.00040 -0.00073 0.00039 -0.00054 -0.00043 0.00008 -0.00009 -0.00191 -0.00140 -0.00157 0.00039 -0.00007 0.00184 0.00138 0.00197 -0.00149 0.00230 -0.00117 0.00173 0.00075 0.00141 0.00043 0.00069 0.00102 0.00081 0.00113 0.00147 0.00125 0.00118 0.00151 0.00130 -0.00007 -0.00072 -0.00034 -0.00009 -0.00073 -0.00036 -0.00023 -0.00088 -0.00050 -0.00092 -0.00060 -0.00142 -0.00110 -0.00134 -0.00102 0.00050 0.00097 0.00015 0.00062 -0.00307 0.00050 -0.00352 0.00005 2.67786 2.67291 2.39138 2.34879 2.77260 2.62333 1.92863 2.67735 2.65395 1.93708 2.93847 2.93021 2.08664 2.08861 2.83871 2.09445 2.09049 2.10302 2.08700 2.60688 2.77767 2.12449 2.08169 2.13618 2.04327 2.23308 2.03221 2.01785 1.94992 1.91592 1.90973 1.90824 1.89877 1.87985 1.91189 1.93339 1.92554 1.92605 1.91094 1.85538 1.91849 1.93854 1.90287 1.90569 1.92002 1.87785 2.00697 2.12577 2.14993 2.13506 2.05134 2.09677 2.12344 2.17007 1.98967 2.11037 1.99653 2.17628 -3.10891 -0.00060 -3.13428 0.00750 0.66295 -1.44799 2.76888 -2.70939 1.46285 -0.60346 -0.16244 2.98500 -3.08542 0.06202 -3.13127 0.00895 0.00085 3.14107 -0.01227 3.12952 3.13874 -0.00266 0.79151 -1.33722 2.89634 2.91143 0.78271 -1.26692 -1.31229 2.84218 0.79255 -0.98318 1.14740 -3.07873 -3.10754 -0.97695 1.08009 1.12700 -3.02560 -0.96855 2.80855 -0.29924 -1.34152 1.83387 0.69487 -2.41292 -3.13860 -0.00300 -0.03305 3.10255 -0.00783 3.13518 3.13947 -0.00070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000666 0.000096 0.004756 0.000888 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.640847e-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 R21 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 10 9 12 11 12 8 10 19 11 12 20 7 8 13 14 9 15 16 17 18 10 11 1.4171 1.4142 1.2654 1.2427 1.4668 1.3877 1.0204 1.4168 1.4047 1.025 1.5549 1.5505 1.1042 1.1053 1.5019 1.1083 1.1063 1.1129 1.1044 1.3794 1.4698 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 9 8 8 10 11 11 12 7 7 7 8 8 13 6 6 6 9 9 15 4 4 4 6 6 17 1 1 7 4 4 9 2 2 5 1 1 3 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 10 19 19 12 20 20 8 13 14 13 14 14 9 15 16 15 16 16 6 17 18 17 18 18 7 10 10 9 11 11 5 10 10 3 5 5 121.7398 119.2743 122.4116 117.0672 127.9341 116.4478 115.6159 111.7225 109.7884 109.4129 109.3062 108.8172 107.7015 109.5315 110.7999 110.3066 110.3634 109.499 106.2926 109.9282 111.0924 109.0178 109.1959 109.9944 107.5784 114.9872 121.7818 123.2023 122.3224 117.5261 120.1505 121.6767 124.3237 113.9995 120.9256 114.3903 124.684 -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 = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 12 12 9 9 10 10 10 19 19 19 8 8 19 19 12 12 20 20 11 11 20 20 8 8 8 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 6 6 15 15 16 16 1 1 7 7 4 4 9 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 9 9 12 12 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 7 10 3 5 6 17 18 6 17 18 9 11 9 11 2 10 2 10 1 3 1 3 9 15 16 9 15 16 9 15 16 4 17 18 4 17 18 4 17 18 1 10 1 10 1 10 4 11 4 11 2 5 2 -178.1048 0.0071 -179.6033 0.4609 38.0086 -82.9686 158.6504 -155.1274 83.8953 -34.4857 -9.3293 171.0319 -176.8869 3.4744 -179.5214 0.5984 -0.0831 180.0368 -0.802 179.2649 179.7557 -0.1774 45.3104 -76.6755 165.9016 166.7478 44.7619 -72.661 -75.256 162.7581 45.3352 -56.3281 65.7825 -176.3789 -178.044 -55.9334 61.9052 64.5854 -173.3039 -55.4653 160.9706 -17.1112 -76.7823 105.1359 39.8896 -138.1922 -179.8571 -0.2276 -1.9025 177.7271 -0.2727 179.6038 180.0804 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 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2.199035 1.106343 3.516286 2.142194 3.333619 4.539698 3.977945 2.619550 2.441579 1.772096 0.000000 4.546541 4.714667 6.634839 2.136536 5.238555 2.185733 2.855772 1.112902 3.217094 2.952479 4.217590 5.467165 2.483729 3.090276 2.826937 3.898652 0.000000 5.287280 4.815760 7.362708 2.104027 5.742440 2.189758 3.524841 1.104449 3.871673 3.344604 4.542126 6.142121 2.530500 2.482018 3.956733 4.350848 1.789075 0.000000 4.505262 2.455814 6.042930 1.020370 3.958014 3.407027 3.963751 2.190181 3.317453 2.062930 2.562791 4.815105 4.290804 3.578099 4.505619 4.874735 2.730964 2.446086 0.000000 3.287522 2.542774 2.556812 4.513672 1.024994 6.034714 5.262492 5.794402 3.765752 3.349033 2.085993 2.066075 7.087739 6.102182 5.749130 5.663441 6.141904 6.603085 4.615929 0.000000 1.5646067 0.7895257 0.5346285 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= 133 133 133 134 134 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 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= 3712 LenP2D= 13304. 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 -605.695589507949 -605.747997446779 -0.052407938830 -605.835673114209 -0.087675667429 -605.287035417934 0.548637696275 -605.951741891946 -0.664706474013 -605.986631761159 -0.034889869212 -605.989192427754 -0.002560666595 -605.989465712936 -0.000273285182 -605.989492825607 -0.000027112671 -605.989497949251 -0.000005123644 -605.989571519736 -0.000073570484 -605.989570558516 0.000000961220 -605.989571791978 -0.000001233463 -605.989571766853 0.000000025125 -605.989571800590 -0.000000033736 -605.989571802760 -0.000000002170 -605.989571802847 -0.000000000087 -605.989571802848 0.000000000000 -605.989571802856 -0.000000000009 -605.989571803 19 6.037536214820e+02 -2.840676484440e+03 9.191447925526e+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= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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. 1.76757242e+00 -6.69840585e-02 3.54234160e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.002085548 -0.000938464 0.001094381 0.010176921 0.078785368 0.000293427 -0.063385516 -0.026335439 -0.000476839 -0.003744194 -0.007396339 0.020061624 0.007463904 -0.011786934 -0.000485348 0.007944248 -0.001733576 -0.006655206 0.004873543 -0.007550350 0.000688546 0.008552306 0.008438026 -0.009923886 0.006164556 -0.011394789 0.003764737 0.011606447 0.018921403 -0.012574355 -0.014877757 -0.070672247 0.000563156 0.030455341 0.027177355 0.000534344 -0.000110165 0.001305571 0.000882608 -0.000527695 0.001665750 0.003443595 -0.000374389 0.001475273 -0.001477296 -0.000616855 0.004388035 0.001524002 -0.002602046 -0.000223295 0.000965402 -0.003644037 -0.003570920 0.002182533 -0.001710823 0.003601473 -0.004978802 0.006441759 -0.004155902 0.000573377 0.078785368 0.018269724 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -606.004630561984 -606.004750118758 -0.000119556774 -606.004746708751 0.000003410008 -606.004751465222 -0.000004756471 -606.004751468004 -0.000000002783 -606.004751668634 -0.000000200629 -606.004751674958 -0.000000006325 -606.004751675196 -0.000000000238 -606.004751675227 -0.000000000030 -606.004751675238 -0.000000000011 -606.004751675236 0.000000000002 -606.004751675 11 6.033261130935e+02 -2.830718687167e+03 9.144610107331e+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= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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 -18.840631 -18.768083 -18.767429 -14.072314 -14.026251 -10.074216 -10.036307 -9.985387 -9.969019 -9.953541 -9.929191 -9.923593 -1.044712 -0.978735 -0.966695 -0.877473 -0.876898 -0.749548 -0.731533 -0.648954 -0.631776 -0.607855 -0.559894 -0.555899 -0.502295 -0.475894 -0.455998 -0.438440 -0.428888 -0.412142 -0.400239 -0.392721 -0.382786 -0.378830 -0.360166 -0.346224 -0.333274 -0.320464 -0.312903 -0.278385 -0.262637 -0.258757 -0.236672 -0.179219 -0.085607 -0.042928 0.031637 0.048479 0.054703 0.069044 0.081646 0.092723 0.106933 0.118745 0.128156 0.135770 0.147262 0.156278 0.161432 0.178106 0.181879 0.194206 0.203120 0.225640 0.239040 0.240929 0.250845 0.263951 0.271857 0.282541 0.289073 0.294715 0.304541 0.317145 0.331809 0.349436 0.371496 0.380895 0.391806 0.402991 0.418916 0.426413 0.453055 0.459466 0.477721 0.479772 0.508357 0.536300 0.545813 0.552757 0.587989 0.626448 0.661246 0.687016 0.704251 0.722860 0.757811 0.781682 0.807661 0.809697 0.827533 0.838215 0.844160 0.870799 0.890368 0.907389 0.941951 0.948760 0.995375 1.031876 1.056402 1.076318 1.085766 1.090278 1.130868 1.151469 1.208716 1.257545 1.331259 1.383398 1.484653 1.602128 1.686812 1.691798 22.302254 22.354906 22.511323 22.526099 22.596206 22.626348 22.690710 31.420833 31.518801 41.478089 41.516405 41.537758 29.114833 29.117248 29.117556 22.043920 22.046550 15.959054 15.956341 15.956197 15.953421 15.959467 15.956855 15.958187 2.426797 2.514833 2.710027 2.060915 2.088236 1.652035 1.669488 1.642284 1.870854 1.816230 1.587375 1.523344 1.525161 1.619527 1.250673 1.354605 1.489794 1.473994 1.140146 2.265534 2.402312 1.549802 1.606581 1.765640 1.642555 1.735968 1.515426 1.784637 2.180033 2.399211 2.436795 1.822617 2.094808 2.280763 2.306811 2.050806 1.597214 1.837473 1.152443 1.409234 1.393447 2.338440 1.710678 1.384479 1.496940 1.590837 1.724841 1.657822 1.240168 1.532328 1.517197 1.247553 1.844918 1.633169 1.253312 1.468183 1.514620 1.796147 1.599721 2.302067 1.569243 1.315988 1.810353 2.915764 1.710599 2.024557 1.925539 1.989894 1.737860 2.932079 2.108603 2.537216 2.774237 1.939103 3.123269 3.065502 2.326170 2.129046 2.187147 2.193772 2.184088 2.499228 2.654986 2.633848 2.282333 2.618562 3.006486 2.738857 2.697002 2.748871 2.818540 2.628260 2.799283 2.804188 2.995974 3.063280 2.881653 2.857243 2.866592 2.662660 2.630592 2.673918 2.808268 2.719384 3.188971 2.701925 3.512340 2.777487 3.914913 5.082003 5.201087 5.331364 57.407277 57.396391 57.413227 57.401831 57.391779 57.386651 57.388718 80.076630 80.071915 105.847995 105.844286 105.843012 6.033261130935D+02 PT807.600S 2017-11-20T23:52:07.000+01:00 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 O N N C C C C C C C H H H H H H H H -0.212524 -0.204723 -0.166366 -0.349158 -0.437828 -0.388614 -0.479872 -0.435282 0.253127 0.052014 0.155866 0.154226 0.216391 0.233373 0.244531 0.252762 0.213916 0.229987 0.302240 0.365934 0.00000 -10.07422 -10.03631 -9.98539 -9.96902 -9.95354 -9.92919 -9.92359 -1.04471 -0.97874 -0.96669 -0.87747 -0.87690 -0.74955 -0.73153 -0.64895 -0.63178 -0.60786 -0.55989 -0.55590 -0.50229 -0.47589 -0.45600 -0.43844 -0.42889 -0.41214 -0.40024 -0.39272 -0.38279 -0.37883 -0.36017 -0.34622 -0.33327 -0.32046 -0.31290 -0.27838 -0.26264 -0.25876 -0.23667 -0.17922 -0.08561 -0.04293 0.03164 0.04848 0.05470 0.06904 0.08165 0.09272 0.10693 0.11874 0.12816 0.13577 0.14726 0.15628 0.16143 0.17811 0.18188 0.19421 0.20312 0.22564 0.23904 0.24093 0.25084 0.26395 0.27186 0.28254 0.28907 0.29472 0.30454 0.31715 0.33181 0.34944 0.37150 0.38090 0.39181 0.40299 0.41892 0.42641 0.45305 0.45947 0.47772 0.47977 0.50836 0.53630 0.54581 0.55276 0.58799 0.62645 0.66125 0.68702 0.70425 0.72286 0.75781 0.78168 0.80766 0.80970 0.82753 0.83822 0.84416 0.87080 0.89037 0.90739 0.94195 0.94876 0.99538 1.03188 1.05640 1.07632 1.08577 1.09028 1.13087 1.15147 1.20872 1.25755 1.33126 1.38340 1.48465 1.60213 1.68681 1.69180 22.30225 22.35491 22.51132 22.52610 22.59621 22.62635 22.69071 31.42083 31.51880 41.47809 41.51641 41.53776 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 -18.84063 -18.76808 -18.76743 -14.07231 -14.02625 -10.07422 -10.03631 -9.98539 -9.96902 -9.95354 -9.92919 -9.92359 -1.04471 -0.97874 -0.96669 -0.87747 -0.87690 -0.74955 -0.73153 -0.64895 -0.63178 -0.60786 -0.55989 -0.55590 -0.50229 -0.47589 -0.45600 -0.43844 -0.42889 -0.41214 -0.40024 -0.39272 -0.38279 -0.37883 -0.36017 -0.34622 -0.33327 -0.32046 -0.31290 -0.27838 -0.26264 -0.25876 -0.23667 -0.17922 -0.08561 -0.04293 0.03164 0.04848 0.05470 0.06904 0.08165 0.09272 0.10693 0.11874 0.12816 0.13577 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-0.34832 -0.02133 0.02070 -0.04730 0.04274 -0.01237 0.01662 -0.03409 -0.00708 -0.02364 -0.01554 0.01946 -0.01081 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 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 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 O 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 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 1.13237 0.85929 0.95414 0.88578 0.97560 1.20655 1.24997 0.12087 0.38677 0.45419 1.13254 0.85916 0.97438 0.86692 1.30926 1.03088 1.03039 0.45822 0.21491 0.38055 1.13254 0.85915 0.98039 0.84212 1.07551 1.24212 1.05923 0.24510 0.38604 0.37981 1.15902 0.83132 0.80838 0.73440 0.92895 0.97867 1.22782 0.08172 0.17226 0.47847 1.15919 0.83111 0.83254 0.71772 0.99774 0.96916 1.15375 0.17666 0.10138 0.46747 1.17428 0.81430 0.72287 0.62739 0.88267 0.86570 0.91343 0.14120 0.07346 0.18090 1.17423 0.81423 0.72364 0.64155 0.85491 0.89942 0.93323 0.06878 0.15185 0.20938 1.17432 0.81431 0.73091 0.63165 0.83597 0.86073 0.93539 0.11791 0.10243 0.19334 1.17434 0.81410 0.75857 0.32504 0.75940 0.91353 0.86806 -0.05085 -0.02024 0.23675 1.17422 0.81410 0.75157 0.34613 0.85945 0.91700 0.85651 -0.03730 -0.03831 0.22653 1.17449 0.81403 0.78995 0.20038 0.87221 0.87323 0.75847 0.13999 0.05795 0.17061 1.17446 0.81438 0.79428 0.15230 0.83762 0.83680 0.80562 0.09036 0.16770 0.15127 0.51286 0.27024 0.51206 0.25595 0.50889 0.24937 0.50707 0.24234 0.51282 0.27028 0.51450 0.26020 0.48635 0.18315 0.48096 0.15138 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 O N N C C C C C C C H H H H H H H H -0.225533 -0.257208 -0.202015 -0.401026 -0.406710 -0.396200 -0.471213 -0.396967 0.221289 0.130100 0.148694 0.175210 0.216897 0.231995 0.241741 0.250595 0.216895 0.225291 0.330500 0.367665 0.00000 2.06429342e+00 -8.88271395e-03 8.12103684e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2469 -0.0226 0.2064 5.2510 -67.3408 -78.3654 -68.7802 -8.2748 1.0319 0.8446 4.1546 -6.8699 2.7153 -8.2748 1.0319 0.8446 36.6959 -21.2319 0.1906 19.9369 36.6396 -0.2604 -7.7058 -1.7190 0.7579 -0.4921 -1686.0989 -902.2823 -94.5884 -89.6135 8.0158 28.2741 9.8612 2.8005 2.3779 -405.6426 -288.3039 -150.2240 -0.7185 2.0064 3.0575 0 -606.0047517 2.643E-9 1.825E-4 3.0888654,-5.1075883,2.0187229,-6.1521314,0.7672176,0.6279575 C01[X(C7H8N2O3)] 2.0642934 -0.0088827 0.0812104 @ 0.000140637 -0.000193074 0.000022192 -0.000026729 0.000195806 0.000174164 -0.000584726 -0.000322984 0.000037257 0.000036876 0.000115004 0.000020124 0.000034944 -0.000293511 0.000150133 0.000085136 -0.000059943 -0.000003940 0.000137720 -0.000189258 -0.000102964 0.000351364 -0.000029443 -0.000023050 -0.000327457 -0.000014595 0.000088268 -0.000142610 -0.000046150 0.000045935 -0.000042229 -0.000194412 -0.000398955 0.000445133 0.000689636 -0.000134491 -0.000035055 -0.000040584 -0.000012166 0.000001079 0.000054006 0.000041046 0.000039356 0.000049660 0.000029331 -0.000015785 0.000059635 0.000046486 -0.000053739 0.000002465 -0.000013208 -0.000036800 -0.000013548 0.000016697 0.000031031 0.000198057 0.000001408 -0.000038146 0.000033234 0.000015731 160.0865 AuxInfo=1/0/N:6,7,8,9,10,11,12,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,10.1,11.1/rA:20OO1O1NNCCCC3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s1s7;s4s9;s2s5s10;s1s3s5;s6;s6;s7;s7;s8;s8;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000210605 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H8N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.0865 0 1 AuxInfo=1/0/N:6,7,8,9,10,11,12,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,10.1,11.1/rA:20OO1O1NNCCCC3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s1s7;s4s9;s2s5s10;s1s3s5;s6;s6;s7;s7;s8;s8;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15332.inp" -scrdir="/scratch/" chk=000210605-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 000210605 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 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| 0.000712 0.000185 0.016802 0.005205 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.067274e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 706.9268319960 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 0 160.0865 AuxInfo=1/0/N:6,7,8,9,10,11,12,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,10.1,11.1/rA:20OO1O1NNCCCC3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s1s7;s4s9;s2s5s10;s1s3s5;s6;s6;s7;s7;s8;s8;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.129119 0.000000 2.313120 4.689140 0.000000 3.725001 2.830802 5.517743 0.000000 2.369345 2.343380 2.346033 3.687464 0.000000 3.771246 5.072123 6.042304 2.470995 5.038177 0.000000 2.462089 4.951616 4.773716 2.945317 4.238147 1.554910 0.000000 4.266139 4.287910 6.375114 1.466751 4.880582 1.550529 2.570313 0.000000 1.417070 3.644233 3.603963 2.423968 2.740770 2.496998 1.501909 2.851719 0.000000 2.443327 2.420582 4.130074 1.387750 2.421054 2.821160 2.535234 2.463306 1.379397 0.000000 2.864770 1.265431 3.670577 2.443677 1.416761 4.273358 3.876951 3.792429 2.469773 1.469818 0.000000 1.414220 3.666763 1.242651 4.275265 1.404675 4.942736 3.793047 5.168065 2.473179 2.887703 2.535183 0.000000 4.622473 6.121353 6.930364 3.419723 6.080308 1.104205 2.190787 2.180712 3.443148 3.874898 5.340036 5.886463 0.000000 4.032841 5.131334 6.181342 2.747956 5.149577 1.105298 2.186753 2.175177 2.866531 3.077973 4.394520 5.104444 1.784137 0.000000 2.880986 5.518420 5.093980 3.526270 4.744862 2.206809 1.108306 2.970285 2.154652 3.165929 4.451611 4.208268 2.453032 3.096187 0.000000 2.604164 5.676293 4.774697 3.866976 4.668251 2.199034 1.106343 3.516286 2.142195 3.333618 4.539699 3.977945 2.619550 2.441579 1.772095 0.000000 4.546541 4.714667 6.634839 2.136536 5.238555 2.185734 2.855772 1.112902 3.217093 2.952480 4.217590 5.467165 2.483729 3.090276 2.826937 3.898652 0.000000 5.287280 4.815760 7.362708 2.104027 5.742440 2.189759 3.524841 1.104450 3.871673 3.344605 4.542127 6.142121 2.530501 2.482019 3.956733 4.350848 1.789076 0.000000 4.505261 2.455814 6.042930 1.020370 3.958014 3.407027 3.963750 2.190181 3.317452 2.062931 2.562791 4.815105 4.290804 3.578100 4.505618 4.874734 2.730964 2.446086 0.000000 3.287522 2.542774 2.556812 4.513671 1.024994 6.034714 5.262492 5.794402 3.765752 3.349032 2.085993 2.066075 7.087739 6.102182 5.749130 5.663442 6.141904 6.603085 4.615929 0.000000 C7H8N2O3 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 0 160.0865 AuxInfo=1/0/N:6,7,8,9,10,11,12,4,5,2,3,1/CRV:4.3,5.3,6.3,7.3,10.1,11.1/rA:20OO1O1NNCCCC3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s1s7;s4s9;s2s5s10;s1s3s5;s6;s6;s7;s7;s8;s8;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;; 1.5646067 0.7895258 0.5346286 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= 3712 LenP2D= 13304. 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 -605.705073733409 -605.737399531176 -0.032325797767 -605.809801231095 -0.072401699919 -605.247000314958 0.562800916137 -605.972387856508 -0.725387541549 -606.000781730318 -0.028393873810 -606.004041581095 -0.003259850777 -606.004594261679 -0.000552680584 -606.004633209800 -0.000038948121 -606.004642067345 -0.000008857544 -606.004754786731 -0.000112719387 -606.004751818142 0.000002968590 -606.004755155002 -0.000003336861 -606.004755141747 0.000000013255 -606.004755225306 -0.000000083558 -606.004755229280 -0.000000003974 -606.004755229428 -0.000000000148 -606.004755229467 -0.000000000040 -606.004755229480 -0.000000000013 -606.004755229 19 6.033261001834e+02 -2.830718672612e+03 9.144609852029e+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= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690274. 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= 4.10D+02 1.56D+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= 2.20D+02 2.24D+00. 60 vectors produced by pass 2 Test12= 6.43D-15 1.59D-09 XBig12= 8.02D-01 1.04D-01. 60 vectors produced by pass 3 Test12= 6.43D-15 1.59D-09 XBig12= 7.50D-04 2.95D-03. 43 vectors produced by pass 4 Test12= 6.43D-15 1.59D-09 XBig12= 2.08D-07 5.99D-05. 8 vectors produced by pass 5 Test12= 6.43D-15 1.59D-09 XBig12= 2.21D-11 5.27D-07. 2 vectors produced by pass 6 Test12= 6.43D-15 1.59D-09 XBig12= 2.89D-15 8.59D-09. InvSVY: IOpt=1 It= 1 EMax= 3.79D-15 Solved reduced A of dimension 293 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.620 6.059 113.770 1.609 -1.343 53.360 223.213 32.100 291.737 3.250 -8.473 84.409 (Enter /mnt/data/applications/G09/g09/l716.exe) PT623.500S 2017-11-20T23:54:50.000+01:00 -18.84063 -18.76808 -18.76743 -14.07231 -14.02625 -10.07422 -10.03631 -9.98539 -9.96902 -9.95354 -9.92919 -9.92359 -1.04471 -0.97874 -0.96670 -0.87747 -0.87690 -0.74955 -0.73153 -0.64895 -0.63178 -0.60786 -0.55989 -0.55590 -0.50230 -0.47589 -0.45600 -0.43844 -0.42889 -0.41214 -0.40024 -0.39272 -0.38279 -0.37883 -0.36017 -0.34622 -0.33327 -0.32046 -0.31290 -0.27839 -0.26264 -0.25876 -0.23667 -0.17922 -0.08561 -0.04293 0.03164 0.04848 0.05470 0.06904 0.08164 0.09272 0.10693 0.11874 0.12816 0.13577 0.14726 0.15627 0.16143 0.17810 0.18188 0.19421 0.20312 0.22564 0.23904 0.24092 0.25084 0.26395 0.27185 0.28253 0.28907 0.29471 0.30453 0.31714 0.33181 0.34943 0.37149 0.38090 0.39180 0.40299 0.41891 0.42641 0.45305 0.45946 0.47772 0.47976 0.50836 0.53630 0.54581 0.55276 0.58798 0.62644 0.66125 0.68702 0.70425 0.72286 0.75781 0.78169 0.80767 0.80970 0.82754 0.83822 0.84416 0.87081 0.89037 0.90740 0.94194 0.94876 0.99538 1.03187 1.05640 1.07632 1.08576 1.09028 1.13087 1.15147 1.20872 1.25754 1.33126 1.38340 1.48465 1.60212 1.68681 1.69179 22.30225 22.35491 22.51132 22.52610 22.59620 22.62635 22.69071 31.42083 31.51880 41.47809 41.51640 41.53776 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 O N N C C C C C C C H H H H H H H H -0.225519 -0.257200 -0.202017 -0.400969 -0.406700 -0.396143 -0.471210 -0.397100 0.221258 0.130103 0.148673 0.175208 0.216897 0.231991 0.241740 0.250591 0.216927 0.225303 0.330501 0.367669 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 O N N C C C C C C C -0.225519 -0.257200 -0.202017 -0.070469 -0.039031 0.052745 0.021121 0.045129 0.221258 0.130103 0.148673 0.175208 0.00000 2.06389558e+00 3.23649984e-02 8.58669132e-02 1.29620210e+02 6.05870821e+00 1.13770367e+02 1.60865853e+00 -1.34273257e+00 5.33597995e+01 -5.2968 0.0002 0.0006 0.0008 6.3212 13.2626 83.3910 107.8146 162.7868 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 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