Gaussian 09 GINC-KIMIK2022 CBGUSER 000258491 EM64L-G09RevD.01 16-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 168.11179999999996 0 1 AuxInfo=1/0/N:13,12,8,11,9,7,6,10,3,5,4,2,1/CRV:1.2,2.2,4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1/rA:19O1NNN2N2C3C3CC3C3C3C2C2HHHHHH/rB:;;;;s2s3;s4s6;s2;s2s4;s1s5s7;s3s5;s8;s12;s8;s8;s9;s3;s11;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10439.inp" -scrdir="/scratch/" chk=000258491.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 000258491 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 14 14 14 12 12 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 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 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 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 2 2 3 3 3 4 4 5 5 6 7 8 8 8 9 11 12 13 10 6 8 9 6 11 17 7 9 10 11 7 10 12 14 15 16 18 13 19 1.2003 1.3968 1.4756 1.4386 1.395 1.4346 1.0124 1.3958 1.3361 1.4615 1.2936 1.4209 1.4715 1.4462 1.1237 1.1237 1.0788 1.1021 1.2046 1.0365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 11 7 10 2 2 3 4 4 6 2 2 2 12 12 14 2 2 4 1 1 5 3 3 5 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 8 9 9 11 17 17 9 11 3 7 7 6 10 10 12 14 15 14 15 15 4 16 16 5 7 7 5 18 18 127.136 105.6054 127.2225 114.9575 121.3862 123.4411 106.7863 124.9676 130.5196 106.7326 122.74 109.5872 129.2745 121.1382 111.8215 109.2442 108.7516 110.5038 110.0812 106.2681 111.271 121.8276 126.8991 119.2504 128.7517 111.9978 124.1937 114.042 121.7616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 8 12 8 12 12 13 12 13 13 19 13 19 3 18 3 18 -1 -1 -2 -2 180.449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3629 180.1458 180.089 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 8 8 9 9 6 6 6 9 9 9 6 6 8 8 11 11 17 17 6 6 17 17 9 9 7 7 11 11 10 10 2 2 3 3 4 4 6 6 2 2 2 2 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 6 6 6 6 8 8 8 8 8 8 9 9 9 9 6 6 6 6 11 11 11 11 7 7 9 9 10 10 11 11 7 7 7 7 10 10 10 10 3 7 3 7 12 14 15 12 14 15 4 16 4 16 2 7 2 7 5 18 5 18 6 10 2 16 1 7 3 18 4 10 4 10 1 5 1 5 -1.8261 179.1871 -179.7535 1.2598 -58.7063 63.9377 179.5232 118.7865 -118.5695 -2.984 -1.3223 179.1909 -179.2473 1.2659 -179.3268 -0.4804 5.8276 -175.3261 0.8311 -179.751 175.5576 -5.0244 0.0255 179.934 0.8008 -179.7445 -179.5945 0.4223 -0.8437 179.7815 -0.8437 179.239 -179.928 0.1548 0.0407 -179.978 179.94 -0.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21612 LenC2= 3847 LenP2D= 13810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.03D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00974 0.01158 0.01262 0.01497 0.01598 0.01651 0.01825 0.01938 0.02129 0.03159 0.03530 0.04969 0.05768 0.06932 0.07875 0.07931 0.09308 0.14489 0.14843 0.16021 0.16057 0.16137 0.20643 0.22018 0.22589 0.22970 0.24709 0.24810 0.25062 0.27237 0.31248 0.31552 0.32583 0.33468 0.34069 0.35088 0.36182 0.36274 0.38432 0.38981 0.40177 0.42529 0.42711 0.45179 0.45698 0.47813 0.55860 0.63112 0.88400 1.04142 RFO step: Lambda=-1.39324876D-07. 1 2 0.00095629 0.00000065 0.00000045 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 2.37249 2.62719 2.79391 2.68117 2.61520 2.66143 1.93344 2.66381 2.52434 2.76538 2.47913 2.66529 2.78354 2.78809 2.09413 2.08822 2.05650 2.07354 2.32805 2.03372 2.23442 1.83862 2.20548 2.01492 2.13769 2.12444 1.84090 2.13175 2.26671 1.87292 2.14355 1.90850 2.26920 2.10548 1.98057 1.91549 1.87335 1.90820 1.91319 1.86961 1.96384 2.12197 2.19735 2.10331 2.20233 1.97755 2.19302 1.99802 2.09215 3.14697 3.16492 3.11171 3.16254 0.09907 -3.04082 3.14127 0.00138 -0.80886 1.33169 -2.92540 2.45184 -1.69080 0.33530 -0.00003 3.13490 3.04434 -0.10391 -3.13570 0.00396 0.12293 -3.02060 0.00726 -3.13531 3.03279 -0.10978 0.00218 -3.13446 -0.00132 -3.13591 -3.12801 0.01414 -0.01696 3.12566 -0.00225 3.13494 3.14090 -0.00510 -0.00843 3.13257 3.13860 -0.00359 0.00005 -0.00004 -0.00004 0.00002 -0.00002 0.00003 -0.00004 0.00004 -0.00001 0.00002 0.00003 0.00003 -0.00010 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00016 -0.00010 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00006 0.00002 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00010 -0.00001 0.00000 -0.00001 -0.00003 0.00002 -0.00002 0.00006 0.00001 0.00007 0.00001 0.00003 -0.00008 0.00005 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00001 0.00000 0.00001 0.00013 -0.00012 -0.00004 -0.00006 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00006 -0.00002 -0.00009 0.00003 0.00005 0.00005 -0.00003 -0.00001 -0.00006 0.00000 0.00006 0.00001 0.00000 -0.00001 -0.00002 0.00008 -0.00005 -0.00010 0.00000 -0.00005 0.00033 0.00028 -0.00003 -0.00011 -0.00003 -0.00043 -0.00051 -0.00043 -0.00048 0.00000 -0.00014 0.00034 0.00002 0.00007 -0.00017 -0.00012 -0.00001 0.00001 0.00019 0.00022 -0.00026 -0.00024 0.00045 -0.00005 -0.00007 0.00002 -0.00003 -0.00006 -0.00003 -0.00004 -0.00007 -0.00008 0.00011 0.00002 0.00013 0.00004 0.00010 -0.00006 -0.00011 0.00004 -0.00009 0.00010 -0.00008 0.00012 -0.00003 0.00011 0.00003 0.00005 -0.00031 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00012 -0.00020 0.00017 0.00002 -0.00020 0.00004 0.00019 -0.00016 -0.00003 -0.00016 0.00005 0.00001 -0.00005 -0.00002 -0.00002 0.00003 -0.00014 0.00001 0.00007 -0.00012 0.00005 0.00015 0.00002 0.00001 -0.00003 -0.00022 0.00008 0.00014 0.00001 -0.00004 0.00002 -0.00021 0.00034 -0.00004 0.00033 0.00024 -0.00067 0.00007 -0.00085 0.00123 0.00098 0.00120 0.00141 0.00117 0.00139 0.00060 0.00047 0.00046 0.00033 -0.00115 -0.00010 -0.00181 -0.00076 0.00039 -0.00005 0.00107 0.00064 -0.00045 -0.00001 -0.00010 0.00005 -0.00013 -0.00034 -0.00015 0.00031 0.00083 0.00044 -0.00001 -0.00040 -0.00011 0.00012 0.00037 0.00060 0.00020 -0.00006 -0.00012 0.00004 -0.00012 0.00011 -0.00010 0.00018 -0.00002 0.00018 0.00004 0.00009 -0.00038 0.00002 0.00005 0.00002 -0.00003 0.00001 -0.00013 -0.00019 0.00021 0.00001 -0.00020 0.00005 0.00032 -0.00028 -0.00007 -0.00023 0.00004 0.00001 -0.00005 -0.00002 0.00000 0.00001 -0.00017 0.00006 0.00005 -0.00020 0.00008 0.00020 0.00007 -0.00002 -0.00005 -0.00028 0.00008 0.00019 0.00002 -0.00004 0.00001 -0.00023 0.00041 -0.00009 0.00024 0.00024 -0.00072 0.00040 -0.00056 0.00120 0.00087 0.00117 0.00099 0.00066 0.00095 0.00013 0.00047 0.00032 0.00066 -0.00113 -0.00003 -0.00198 -0.00088 0.00038 -0.00003 0.00127 0.00085 -0.00071 -0.00025 0.00036 0.00000 -0.00020 -0.00033 -0.00018 0.00025 0.00081 0.00040 -0.00008 -0.00049 0.00000 0.00013 0.00050 0.00064 2.37269 2.62712 2.79379 2.68120 2.61508 2.66154 1.93333 2.66399 2.52432 2.76556 2.47917 2.66538 2.78316 2.78811 2.09418 2.08825 2.05647 2.07355 2.32792 2.03353 2.23463 1.83862 2.20529 2.01496 2.13801 2.12416 1.84083 2.13153 2.26675 1.87294 2.14350 1.90848 2.26921 2.10549 1.98041 1.91555 1.87340 1.90800 1.91328 1.86981 1.96391 2.12195 2.19731 2.10303 2.20242 1.97774 2.19304 1.99798 2.09216 3.14674 3.16534 3.11163 3.16277 0.09931 -3.04155 -3.14151 0.00082 -0.80766 1.33256 -2.92423 2.45282 -1.69014 0.33625 0.00010 3.13537 3.04466 -0.10325 -3.13682 0.00393 0.12095 -3.02148 0.00763 -3.13535 3.03405 -0.10893 0.00147 -3.13471 -0.00096 -3.13591 -3.12821 0.01381 -0.01714 3.12591 -0.00144 3.13533 3.14082 -0.00559 -0.00843 3.13271 3.13910 -0.00295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000029 0.003239 0.000956 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.124706e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 2 3 3 3 4 4 5 5 6 7 8 8 8 9 11 12 13 10 6 8 9 6 11 17 7 9 10 11 7 10 12 14 15 16 18 13 19 1.2555 1.3902 1.4785 1.4188 1.3839 1.4084 1.0231 1.4096 1.3358 1.4634 1.3119 1.4104 1.473 1.4754 1.1082 1.105 1.0883 1.0973 1.232 1.0762 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 6 6 8 6 6 11 7 10 2 2 3 4 4 6 2 2 2 12 12 14 2 2 4 1 1 5 3 3 5 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 8 9 9 11 17 17 9 11 3 7 7 6 10 10 12 14 15 14 15 15 4 16 16 5 7 7 5 18 18 128.0229 105.345 126.3649 115.4461 122.4808 121.7214 105.4756 122.1405 129.8729 107.3106 122.8164 109.3489 130.0157 120.6349 113.4786 109.7492 107.3349 109.332 109.6179 107.121 112.5198 121.5799 125.8991 120.5106 126.1843 113.3051 125.6507 114.4779 119.8714 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 8 12 8 12 13 12 13 19 13 3 18 3 -1 -1 -2 180.3079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.3366 178.2881 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 8 8 9 9 6 6 6 9 9 9 6 6 8 8 11 11 17 17 6 6 17 17 9 9 7 7 11 11 10 10 2 2 3 3 4 4 6 2 2 2 2 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 6 6 6 6 8 8 8 8 8 8 9 9 9 9 6 6 6 6 11 11 11 11 7 7 9 9 10 10 11 11 7 7 7 7 10 10 10 3 7 3 7 12 14 15 12 14 15 4 16 4 16 2 7 2 7 5 18 5 18 6 10 2 16 1 7 3 18 4 10 4 10 1 5 1 5.6761 -174.2263 -180.0182 0.0793 -46.3444 76.3002 -167.6129 140.4799 -96.8756 19.2113 -0.0019 179.6165 174.4279 -5.9537 -179.6622 0.227 7.0434 -173.0675 0.4157 -179.6403 173.766 -6.29 0.125 -179.5911 -0.0757 -179.6744 -179.2218 0.81 -0.9717 179.087 -0.1288 179.6186 179.9603 -0.2923 -0.4828 179.4833 179.8284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.11179999999996 AuxInfo=1/0/N:13,12,8,11,9,7,6,10,3,5,4,2,1/CRV:1.2,2.2,4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1/rA:19O1NNN2N2C3C3CC3C3C3C2C2HHHHHH/rB:;;;;s2s3;s4s6;s2;s2s4;s1s5s7;s3s5;s8;s12;s8;s8;s9;s3;s11;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.672932 0.000000 4.133178 2.535609 0.000000 3.109714 2.291138 3.630286 0.000000 2.300190 4.135196 2.411899 3.789018 0.000000 3.657690 1.396844 1.395016 2.301475 2.757138 0.000000 2.411819 2.261156 2.471613 1.395794 2.431513 1.420856 0.000000 6.106290 1.475565 3.196308 3.712899 5.279670 2.572376 3.702500 0.000000 4.356267 1.438634 3.635992 1.336057 4.562716 2.258765 2.193273 2.610588 0.000000 1.200261 3.663548 2.937486 2.591101 1.461496 2.519190 1.471468 5.041632 3.634412 0.000000 3.495854 3.746589 1.434594 4.149596 1.293579 2.386000 2.770806 4.603490 4.564151 2.444653 0.000000 6.631879 2.419787 3.332424 4.555058 5.536499 3.106238 4.338006 1.446232 3.593077 5.524235 4.701327 0.000000 7.268258 3.482188 3.885630 5.455433 6.020716 3.925142 5.129462 2.650796 4.602445 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.11179999999996 AuxInfo=1/0/N:13,12,8,11,9,7,6,10,3,5,4,2,1/CRV:1.2,2.2,4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1/rA:19O1NNN2N2C3C3CC3C3C3C2C2HHHHHH/rB:;;;;s2s3;s4s6;s2;s2s4;s1s5s7;s3s5;s8;s12;s8;s8;s9;s3;s11;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.690628 0.000000 4.166702 2.512935 0.000000 3.121297 2.291124 3.621997 0.000000 2.362876 4.148002 2.420399 3.824298 0.000000 3.682505 1.390247 1.383905 2.300813 2.773706 0.000000 2.435050 2.255869 2.453587 1.409627 2.452903 1.410413 0.000000 6.129479 1.478472 3.191704 3.707286 5.298116 2.578928 3.700281 0.000000 4.363183 1.418812 3.597841 1.335825 4.572737 2.233781 2.185488 2.585814 0.000000 1.255468 3.655297 2.912876 2.612838 1.463377 2.505237 1.472986 5.035846 3.632628 0.000000 3.555201 3.710206 1.408367 4.145064 1.311898 2.360837 2.754758 4.575328 4.523197 2.430064 0.000000 6.718721 2.469972 3.162002 4.700915 5.486542 3.086472 4.393347 1.475391 3.738397 5.539004 4.531150 0.000000 7.418216 3.573727 3.635501 5.708111 5.938311 3.917002 5.240810 2.707048 4.849974 6.215567 4.858045 1.231952 0.000000 6.489347 2.126301 3.457493 4.199441 5.568539 3.014370 4.132970 1.108168 3.152306 5.391433 4.798480 2.118327 3.235293 0.000000 6.733854 2.092982 4.212841 3.972485 6.186153 3.415583 4.314476 1.105039 2.675627 5.740800 5.569519 2.119592 3.252510 1.780491 0.000000 5.282573 2.194195 4.599060 2.161833 5.657031 3.270536 3.246631 2.879494 1.088253 4.663575 5.594906 4.127828 5.273243 3.418969 2.535225 0.000000 5.184551 2.834414 1.023130 4.416009 3.329804 2.117246 3.385069 3.020649 4.134134 3.931821 2.132031 2.604765 2.857690 3.228476 4.085624 5.024913 0.000000 4.448516 4.604667 2.113793 5.236370 2.087820 3.330876 3.851094 5.258180 5.545327 3.428083 1.097272 4.978927 5.077037 5.405062 6.303068 6.599537 2.406567 0.000000 8.142169 4.593385 4.319208 6.650891 6.516075 4.794807 6.095934 3.782998 5.858328 6.942956 5.382141 2.307875 1.076200 4.268982 4.279335 6.294185 3.463900 5.419533 0.000000 1.5308813 0.6251969 0.4595934 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21612 LenC2= 3847 LenP2D= 13781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.99D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -601.555418528615 -600.683107074671 0.872311453945 -601.410488781114 -0.727381706444 -601.786711858513 -0.376223077399 -601.790362379831 -0.003650521317 -601.804210938863 -0.013848559032 -601.806084929991 -0.001873991128 -601.806273244598 -0.000188314607 -601.806321256640 -0.000048012042 -601.806331907498 -0.000010650858 -601.806332593083 -0.000000685586 -601.806299905024 0.000032688060 -601.806299894075 0.000000010948 -601.806300080735 -0.000000186659 -601.806300142874 -0.000000062140 -601.806300151818 -0.000000008943 -601.806300152419 -0.000000000601 -601.806300152496 -0.000000000077 -601.806300152510 -0.000000000014 -601.806300152511 0.000000000000 -601.806300153 20 5.994160277868e+02 -2.848758771990e+03 9.246196196193e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.16372749e+00 -1.56883452e+00 -8.62380035e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.066606288 0.046193757 0.013982639 -0.006892729 0.008342424 0.001290203 -0.010274180 0.013418958 0.001577758 0.003388319 0.010236828 -0.000586453 -0.010410580 -0.005975966 0.002735141 -0.004827145 0.001289770 -0.000424012 0.006156040 -0.006418495 -0.000956503 -0.001697370 0.009864427 -0.021070196 -0.005980688 -0.020224393 0.000329979 0.063192377 -0.040258738 -0.013420666 0.021762328 -0.001732702 -0.005742999 -0.010764966 0.017058214 -0.026885994 0.008681424 -0.012249653 0.015897409 0.000694592 0.005151436 0.006982614 -0.008397930 -0.007658588 0.001996975 0.003932073 0.004745763 -0.001052313 0.004916770 -0.008258085 0.000476565 0.000095612 0.002851948 0.000160191 0.013032342 -0.016376906 0.024709662 0.066606288 0.017693331 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -601.816502449248 -601.816516417317 -0.000013968070 -601.816514704942 0.000001712375 -601.816516624030 -0.000001919088 -601.816516661508 -0.000000037478 -601.816516667617 -0.000000006109 -601.816516668556 -0.000000000939 -601.816516668635 -0.000000000079 -601.816516668640 -0.000000000005 -601.816516668651 -0.000000000011 -601.816516669 10 5.991092003799e+02 -2.845390150562e+03 9.230553570828e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.726795 -14.101570 -14.088155 -14.014276 -14.002278 -10.022017 -10.012568 -10.000052 -9.996075 -9.982343 -9.969910 -9.960796 -9.946720 -0.984877 -0.938896 -0.923595 -0.858089 -0.827517 -0.760483 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1.438637 1.474562 1.722932 22.289850 22.349137 22.418397 22.473504 22.534423 22.558169 22.670739 22.698597 31.426324 31.465095 31.495666 31.533368 41.574796 29.117120 22.045041 22.044531 22.046785 22.045736 15.958332 15.954101 15.956954 15.957152 15.955322 15.952398 15.955963 15.952652 1.805782 2.225308 2.264827 1.947522 2.132865 1.830123 1.814455 1.772525 1.721869 1.694379 1.668545 1.614709 1.361647 1.652108 1.443024 1.150474 1.449024 1.623816 1.224204 1.467933 1.578261 1.352176 1.510121 2.406452 1.221601 1.179801 1.610910 1.685455 1.963789 2.064975 1.822003 2.351828 1.883060 1.466448 1.928855 1.413770 1.907039 1.410280 1.498333 1.248819 1.779446 2.132967 1.694678 1.738565 1.592017 1.413662 1.604699 1.868437 1.595665 1.252772 1.389581 1.687769 1.520023 2.202027 1.609575 1.625616 1.510662 1.739717 1.650275 1.615303 1.289969 1.402673 2.309416 1.439348 2.108547 1.628164 1.340333 1.911616 2.192076 1.672497 1.766989 1.980929 2.852893 2.192335 2.495797 2.150962 2.003521 1.973329 2.723335 2.201154 2.823817 2.560740 2.926756 2.045652 1.968271 2.220184 2.233313 2.126619 2.234947 2.345328 2.712463 2.987518 3.275529 2.604472 2.710978 2.566693 2.741564 2.777071 2.767237 2.521355 3.104412 2.617062 2.768756 2.678601 2.784806 2.842468 2.859449 2.615537 2.790571 2.894253 3.356990 3.897126 3.819730 3.903899 4.237512 5.183545 57.385620 57.395424 57.401125 57.398301 57.388749 57.392344 57.393124 57.439758 80.074407 80.071878 80.071074 80.068448 105.843333 5.991092003799D+02 PT1273.900S 2018-02-16T14:58:30.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N N C C C C C C C C H H H H H H -0.151072 -0.185104 -0.380463 -0.025847 -0.004998 0.343601 -0.116320 -0.505983 -0.227241 0.043795 -0.225231 0.239325 -0.458004 0.263872 0.253498 0.274535 0.322825 0.237345 0.301466 0.00000 -10.02202 -10.01257 -10.00005 -9.99608 -9.98234 -9.96991 -9.96080 -9.94672 -0.98488 -0.93890 -0.92360 -0.85809 -0.82752 -0.76048 -0.72549 -0.69477 -0.62070 -0.61546 -0.58917 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.72680 -14.10157 -14.08815 -14.01428 -14.00228 -10.02202 -10.01257 -10.00005 -9.99608 -9.98234 -9.96991 -9.96080 -9.94672 -0.98488 -0.93890 -0.92360 -0.85809 -0.82752 -0.76048 -0.72549 -0.69477 -0.62070 -0.61546 -0.58917 -0.55518 -0.52341 -0.51273 -0.49604 -0.48561 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5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13255 0.85912 0.98002 0.85761 1.10830 1.25693 0.99835 0.26196 0.38611 0.35670 1.15922 0.83098 0.83140 0.69291 0.96175 0.98179 1.13822 0.08260 0.10782 0.39944 1.15911 0.83115 0.82824 0.71500 1.00406 0.97667 1.15147 0.15208 0.10821 0.43779 1.15988 0.83018 0.89692 0.77814 0.99144 1.04051 0.85652 0.03079 0.18121 0.25760 1.15982 0.83029 0.89357 0.73180 1.08134 0.96768 0.86262 0.15646 0.02460 0.29667 1.17423 0.81416 0.76256 0.19840 0.88848 0.84412 0.87245 -0.03953 -0.05023 0.18779 1.17427 0.81404 0.75546 0.42539 0.91328 0.83579 0.86909 -0.01880 0.10360 0.23215 1.17423 0.81430 0.73308 0.68542 0.79500 0.94380 0.93772 0.07792 0.14316 0.15891 1.17440 0.81422 0.77811 0.42337 0.88337 0.84027 0.84996 0.14362 0.10592 0.21957 1.17452 0.81405 0.78882 0.27606 0.89160 0.84456 0.75834 0.13188 0.10078 0.18186 1.17446 0.81429 0.78192 0.42389 0.81999 0.96169 0.77758 0.16061 0.12275 0.20003 1.17452 0.81406 0.75621 0.27563 0.83360 0.85786 0.85680 0.13796 0.04327 0.04248 1.17457 0.81409 0.74489 0.58065 0.79397 0.88193 0.86395 0.20038 0.20040 0.19614 0.50474 0.21901 0.50411 0.23770 0.51046 0.21908 0.48392 0.18254 0.51177 0.24816 0.49476 0.21203 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N N C C C C C C C C H H H H H H -0.197662 -0.186126 -0.363780 -0.023189 -0.004858 0.347561 -0.104274 -0.463543 -0.232810 0.037537 -0.237216 0.207622 -0.450976 0.276248 0.258188 0.270463 0.333540 0.240069 0.293207 0.00000 4.56028503e+00 -1.50426256e+00 -4.95131685e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.5911 -3.8235 -1.2585 12.2701 -91.0672 -68.7212 -71.7498 3.9075 0.6568 -3.9046 -13.8878 8.4582 5.4296 3.9075 0.6568 -3.9046 124.2858 -22.9473 14.8815 39.5436 -8.6463 -0.2527 10.8835 -0.5240 11.9796 -18.3438 -2345.9429 -769.9414 -179.5859 32.3734 96.9882 88.4758 63.2358 27.6609 93.5847 -464.6513 -334.0906 -163.9175 -20.6534 27.5501 -0.9055 0 -601.8165167 4.372E-9 5.047E-5 -10.3252394,6.2884749,4.0367645,2.9051636,0.4883348,-2.9029842 C01 [X(C8H6N4O1)] 4.560285 -1.5042626 -0.4951317 @ -0.000059363 -0.000005079 0.000002479 0.000025782 -0.000079663 0.000036807 0.000082458 0.000051256 0.000017142 0.000005426 0.000059704 -0.000034419 -0.000075216 -0.000022117 -0.000000423 0.000037278 -0.000018313 -0.000076394 -0.000110214 -0.000055514 0.000067396 -0.000020089 0.000041432 0.000025726 -0.000016189 0.000004494 0.000018870 0.000193455 0.000061973 -0.000038936 0.000008782 -0.000021948 0.000030460 0.000047882 -0.000096779 0.000084233 -0.000034629 0.000024187 -0.000044426 0.000003411 -0.000016500 -0.000007562 0.000011682 0.000014566 0.000012197 -0.000015237 -0.000008408 0.000006492 -0.000048714 -0.000005775 -0.000029990 0.000001109 -0.000002684 -0.000011130 -0.000037613 0.000075167 -0.000058521 168.11179999999996 AuxInfo=1/0/N:13,12,8,11,9,7,6,10,3,5,4,2,1/CRV:1.2,2.2,4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1/rA:19O1NNN2N2C3C3CC3C3C3C2C2HHHHHH/rB:;;;;s2s3;s4s6;s2;s2s4;s1s5s7;s3s5;s8;s12;s8;s8;s9;s3;s11;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000258491 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H6N4O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.11179999999996 0 1 AuxInfo=1/0/N:13,12,8,11,9,7,6,10,3,5,4,2,1/CRV:1.2,2.2,4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1/rA:19O1NNN2N2C3C3CC3C3C3C2C2HHHHHH/rB:;;;;s2s3;s4s6;s2;s2s4;s1s5s7;s3s5;s8;s12;s8;s8;s9;s3;s11;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5746.inp" -scrdir="/scratch/" chk=000258491-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 000258491 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 14 14 14 12 12 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 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 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 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| 0.000196 0.000061 0.008953 0.001691 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.180830e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 721.4090875469 142 336 142 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.11179999999996 AuxInfo=1/0/N:13,12,8,11,9,7,6,10,3,5,4,2,1/CRV:1.2,2.2,4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1/rA:19O1NNN2N2C3C3CC3C3C3C2C2HHHHHH/rB:;;;;s2s3;s4s6;s2;s2s4;s1s5s7;s3s5;s8;s12;s8;s8;s9;s3;s11;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.690628 0.000000 4.166702 2.512934 0.000000 3.121297 2.291124 3.621997 0.000000 2.362875 4.148002 2.420400 3.824298 0.000000 3.682504 1.390246 1.383905 2.300813 2.773706 0.000000 2.435049 2.255869 2.453587 1.409627 2.452903 1.410413 0.000000 6.129479 1.478472 3.191705 3.707286 5.298117 2.578928 3.700281 0.000000 4.363182 1.418812 3.597841 1.335825 4.572736 2.233781 2.185487 2.585814 0.000000 1.255468 3.655297 2.912876 2.612839 1.463377 2.505237 1.472986 5.035846 3.632628 0.000000 3.555201 3.710206 1.408368 4.145064 1.311899 2.360838 2.754759 4.575329 4.523197 2.430064 0.000000 6.718721 2.469972 3.162002 4.700915 5.486543 3.086472 4.393347 1.475391 3.738397 5.539004 4.531151 0.000000 7.418215 3.573726 3.635500 5.708110 5.938311 3.917002 5.240810 2.707047 4.849974 6.215567 4.858045 1.231952 0.000000 6.489347 2.126301 3.457493 4.199440 5.568539 3.014369 4.132969 1.108168 3.152306 5.391433 4.798480 2.118327 3.235292 0.000000 6.733854 2.092982 4.212841 3.972485 6.186154 3.415583 4.314477 1.105039 2.675627 5.740800 5.569520 2.119592 3.252510 1.780491 0.000000 5.282572 2.194195 4.599060 2.161833 5.657030 3.270536 3.246630 2.879493 1.088253 4.663575 5.594907 4.127827 5.273242 3.418969 2.535225 0.000000 5.184550 2.834414 1.023130 4.416009 3.329804 2.117246 3.385069 3.020649 4.134133 3.931821 2.132032 2.604765 2.857690 3.228475 4.085624 5.024912 0.000000 4.448516 4.604667 2.113793 5.236371 2.087821 3.330876 3.851095 5.258180 5.545327 3.428083 1.097272 4.978927 5.077037 5.405062 6.303069 6.599537 2.406568 0.000000 8.142169 4.593385 4.319208 6.650891 6.516076 4.794807 6.095934 3.782998 5.858329 6.942957 5.382141 2.307875 1.076201 4.268982 4.279335 6.294184 3.463900 5.419534 0.000000 C8H6N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.11179999999996 AuxInfo=1/0/N:13,12,8,11,9,7,6,10,3,5,4,2,1/CRV:1.2,2.2,4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1/rA:19O1NNN2N2C3C3CC3C3C3C2C2HHHHHH/rB:;;;;s2s3;s4s6;s2;s2s4;s1s5s7;s3s5;s8;s12;s8;s8;s9;s3;s11;s13;/rC:;;;;;;;;;;;;;;;;;;; 1.5308813 0.6251969 0.4595934 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= 4095 NPrTT= 21612 LenC2= 3847 LenP2D= 13781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.99D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -601.568068172159 -600.669847608724 0.898220563435 -601.414946775802 -0.745099167078 -601.800822253489 -0.385875477687 -601.802004628819 -0.001182375330 -601.814049716264 -0.012045087445 -601.816254352204 -0.002204635940 -601.816457759188 -0.000203406983 -601.816507887207 -0.000050128020 -601.816519560587 -0.000011673379 -601.816520383368 -0.000000822782 -601.816518229383 0.000002153986 -601.816518124592 0.000000104791 -601.816518406007 -0.000000281415 -601.816518462375 -0.000000056368 -601.816518490843 -0.000000028468 -601.816518493635 -0.000000002792 -601.816518493752 -0.000000000117 -601.816518493754 -0.000000000002 -601.816518493752 0.000000000001 -601.816518494 20 5.991092080035e+02 -2.845390135632e+03 9.230553215879e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 939524096 MDV= 887896300 LenX= 887896300 LenY= 887875695 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014649. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.28D-15 1.67D-09 XBig12= 3.92D+02 1.34D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.28D-15 1.67D-09 XBig12= 2.28D+02 2.93D+00. 57 vectors produced by pass 2 Test12= 7.28D-15 1.67D-09 XBig12= 9.51D-01 1.24D-01. 57 vectors produced by pass 3 Test12= 7.28D-15 1.67D-09 XBig12= 8.36D-04 3.64D-03. 51 vectors produced by pass 4 Test12= 7.28D-15 1.67D-09 XBig12= 1.60D-07 5.12D-05. 13 vectors produced by pass 5 Test12= 7.28D-15 1.67D-09 XBig12= 2.32D-11 5.43D-07. 3 vectors produced by pass 6 Test12= 7.28D-15 1.67D-09 XBig12= 3.60D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 295 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.409 6.554 125.252 -2.181 2.254 55.775 327.083 38.466 256.659 -17.227 6.167 93.559 (Enter /mnt/data/applications/G09/g09/l716.exe) PT695.700S 2018-02-16T15:01:33.000+01:00 -18.72679 -14.10157 -14.08815 -14.01428 -14.00228 -10.02202 -10.01256 -10.00006 -9.99607 -9.98235 -9.96992 -9.96080 -9.94671 -0.98488 -0.93890 -0.92359 -0.85809 -0.82752 -0.76049 -0.72549 -0.69477 -0.62070 -0.61545 -0.58917 -0.55518 -0.52341 -0.51273 -0.49604 -0.48561 -0.45529 -0.44315 -0.42848 -0.42077 -0.41457 -0.37076 -0.34432 -0.34007 -0.30293 -0.29483 -0.27132 -0.26460 -0.23725 -0.22379 -0.20854 -0.18951 -0.07527 -0.06011 -0.04989 -0.04358 -0.03003 0.01723 0.04339 0.05772 0.07148 0.08273 0.08418 0.10140 0.10976 0.12180 0.14277 0.14408 0.15731 0.17613 0.18631 0.20007 0.20491 0.22146 0.22835 0.23062 0.24224 0.24728 0.25479 0.27440 0.28254 0.29187 0.29575 0.31102 0.33059 0.33639 0.33867 0.35084 0.36601 0.37123 0.40019 0.42159 0.42944 0.43632 0.45659 0.47487 0.48857 0.49805 0.51408 0.53822 0.54478 0.54731 0.57693 0.61496 0.61867 0.62957 0.64987 0.68466 0.70194 0.73781 0.74625 0.76932 0.80081 0.81596 0.82141 0.83496 0.84757 0.85324 0.88612 0.88827 0.91057 0.91792 0.99157 1.03399 1.04859 1.06465 1.09046 1.14679 1.18333 1.22270 1.28585 1.34513 1.36023 1.43864 1.47456 1.72295 22.28985 22.34914 22.41840 22.47350 22.53442 22.55817 22.67074 22.69859 31.42632 31.46509 31.49567 31.53337 41.57480 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N N C C C C C C C C H H H H H H -0.197694 -0.186145 -0.363766 -0.023208 -0.004795 0.347643 -0.104178 -0.463677 -0.232805 0.037530 -0.237389 0.207595 -0.450956 0.276284 0.258233 0.270470 0.333548 0.240113 0.293196 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N N N C C C C C C C C -0.197694 -0.186145 -0.030217 -0.023208 -0.004795 0.347643 -0.104178 0.070840 0.037665 0.037530 0.002723 0.207595 -0.157760 0.00000 -4.69554643e+00 -9.05386741e-01 6.60162489e-01 1.48408579e+02 6.55377533e+00 1.25251650e+02 -2.18139295e+00 2.25400982e+00 5.57748177e+01 -3.3559 0.0003 0.0006 0.0007 1.1663 6.8736 43.1586 76.6597 106.4242 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 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 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