Gaussian 09 GINC-KIMIK2131 CBGUSER 000069126 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.08709999999996 0 1 AuxInfo=1/0/N:10,9,7,8,5,6,11,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:19OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s5;s5;s4s7;s6;s8s9;s1s2s5;s7;s9;s10;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7782.inp" -scrdir="/scratch/" chk=000069126.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000069126 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 9 9 10 11 19 11 6 15 16 8 17 18 6 7 11 9 8 12 10 10 13 14 1.3601 0.981 1.2335 1.4127 1.0106 1.0117 1.4105 1.0113 1.0114 1.3948 1.3949 1.4575 1.3949 1.3949 1.0877 1.3948 1.3949 1.0871 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 15 8 8 17 6 6 7 3 3 5 5 5 8 4 4 7 6 6 10 8 8 9 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 19 15 16 16 17 18 18 7 11 11 5 9 9 8 12 12 7 10 10 10 13 13 9 14 14 2 5 5 111.8576 120.8661 119.6848 119.4442 120.0283 120.0552 119.9162 120.0012 121.3093 118.6895 120.8817 119.1191 119.9992 119.9958 121.1214 118.8771 120.033 119.964 120.003 120.003 120.7571 119.2399 119.9979 120.6976 119.3046 122.3502 112.3526 125.2972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 15 15 16 16 17 17 18 18 7 7 11 11 6 6 11 11 6 6 7 7 3 3 5 5 5 5 12 12 4 4 7 7 6 6 13 13 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 6 6 6 6 8 8 8 8 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 2 5 5 9 5 9 7 10 7 10 3 9 3 9 8 12 8 12 1 2 1 2 10 13 10 13 4 10 4 10 9 14 9 14 8 14 8 14 -0.0477 -179.9872 -0.7091 179.2797 -179.9056 0.0831 179.9275 -0.1006 0.1143 -179.9138 179.9883 -0.0003 -0.0884 179.923 0.0006 179.1226 -179.9247 -0.8027 150.0161 -29.9213 -30.0596 150.003 -179.9841 0.0134 0.0047 -179.9977 179.9665 -0.0054 0.8249 -179.1469 -179.9621 0.0243 0.0098 179.9962 -0.0095 -179.9961 179.993 0.0063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 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= 3403 NPrTT= 17646 LenC2= 3245 LenP2D= 11686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.59D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00874 0.01478 0.01526 0.01553 0.01825 0.01919 0.01962 0.02057 0.02096 0.02154 0.02156 0.02157 0.02170 0.02195 0.04387 0.06133 0.14665 0.15556 0.15990 0.16000 0.16000 0.16008 0.16016 0.16141 0.21912 0.22514 0.23791 0.24753 0.24964 0.25005 0.26292 0.34823 0.35084 0.35151 0.35813 0.36367 0.42121 0.42416 0.43831 0.44977 0.45450 0.45736 0.45754 0.45803 0.46046 0.46287 0.47245 0.50759 0.51392 0.66049 0.85919 RFO step: Lambda=-2.33515861D-07. 1 2 0.00038985 0.00000016 0.00000079 0.00000078 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.66027 1.87887 2.40604 2.61810 1.93805 1.92003 2.65126 1.91740 1.91774 2.72425 2.69629 2.76448 2.70113 2.66257 2.06797 2.70513 2.64436 2.07261 2.07406 1.87800 2.06088 2.10027 2.12204 2.10990 2.10712 2.06616 2.09940 2.08494 2.09884 2.12949 2.10554 2.04816 2.12199 2.05657 2.10463 2.12576 2.10009 2.05733 2.12202 2.07482 2.08635 2.11746 2.08390 2.08182 2.08182 1.99246 2.20891 0.00033 -3.14147 -0.00077 3.14005 -3.14094 -0.00011 -3.13974 0.00178 0.00584 -3.13584 3.14156 0.00071 0.00001 -3.14084 -0.00060 3.14095 3.14096 -0.00068 -3.14119 0.00018 0.00044 -3.14138 -3.14116 0.00019 -0.00030 3.14105 3.14156 0.00004 0.00001 -3.14151 -3.14113 0.00034 0.00039 -3.14132 -0.00025 3.14146 3.14159 0.00011 -0.00015 0.00008 0.00008 0.00005 0.00006 -0.00001 -0.00002 0.00000 -0.00001 0.00009 0.00002 0.00013 0.00005 0.00000 -0.00002 0.00001 -0.00005 0.00000 0.00000 0.00014 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00007 -0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00011 0.00012 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 0.00008 -0.00006 -0.00008 -0.00001 -0.00005 -0.00003 -0.00003 -0.00007 0.00000 -0.00002 0.00003 0.00007 0.00001 -0.00008 0.00005 0.00000 -0.00005 0.00002 -0.00002 -0.00001 0.00010 0.00000 -0.00010 0.00004 -0.00005 0.00001 0.00004 0.00001 -0.00005 0.00005 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 -0.00020 0.00013 0.00005 -0.00029 -0.00012 -0.00028 -0.00003 -0.00010 0.00015 0.00011 0.00008 0.00031 0.00028 0.00008 -0.00017 0.00005 -0.00020 0.00014 0.00012 0.00016 0.00015 -0.00025 -0.00006 -0.00028 -0.00009 -0.00010 -0.00021 0.00014 0.00004 -0.00010 -0.00007 -0.00008 -0.00005 0.00007 0.00022 0.00004 0.00019 -0.00008 -0.00023 0.00003 -0.00012 -0.00046 0.00012 0.00010 0.00009 0.00011 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00010 0.00044 0.00010 0.00006 -0.00001 0.00006 0.00000 0.00002 0.00003 0.00075 -0.00007 -0.00006 0.00014 -0.00007 -0.00003 0.00011 -0.00001 0.00004 -0.00003 0.00004 -0.00007 0.00002 -0.00004 0.00011 -0.00006 -0.00007 0.00001 0.00006 0.00001 -0.00004 0.00003 -0.00004 0.00001 0.00003 -0.00008 0.00026 -0.00018 -0.00005 -0.00007 0.00049 0.00089 -0.00060 -0.00019 -0.00028 -0.00043 -0.00165 -0.00181 0.00000 -0.00039 -0.00017 -0.00057 0.00014 0.00011 0.00032 0.00029 0.00013 0.00010 -0.00005 -0.00008 -0.00005 -0.00005 0.00034 0.00034 0.00001 0.00016 0.00004 0.00019 -0.00007 -0.00020 -0.00022 -0.00035 -0.00004 0.00009 -0.00004 0.00009 -0.00031 0.00014 0.00008 0.00010 0.00011 -0.00002 -0.00004 0.00000 -0.00002 0.00011 0.00005 0.00035 0.00009 0.00001 -0.00004 0.00003 -0.00007 0.00001 0.00001 0.00078 0.00000 -0.00005 0.00005 -0.00002 -0.00003 0.00005 0.00001 0.00003 -0.00004 0.00014 -0.00007 -0.00007 -0.00001 0.00006 -0.00005 -0.00003 0.00002 0.00001 0.00006 -0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00027 0.00040 -0.00013 -0.00033 -0.00018 0.00021 0.00087 -0.00070 -0.00004 -0.00016 -0.00035 -0.00134 -0.00152 0.00008 -0.00056 -0.00012 -0.00076 0.00028 0.00023 0.00048 0.00044 -0.00012 0.00004 -0.00033 -0.00016 -0.00015 -0.00026 0.00048 0.00037 -0.00009 0.00009 -0.00004 0.00014 0.00000 0.00002 -0.00017 -0.00016 -0.00012 -0.00014 -0.00001 -0.00003 2.65996 1.87902 2.40612 2.61820 1.93816 1.92001 2.65122 1.91740 1.91772 2.72435 2.69633 2.76484 2.70122 2.66259 2.06794 2.70516 2.64428 2.07262 2.07407 1.87878 2.06088 2.10022 2.12209 2.10988 2.10709 2.06621 2.09941 2.08497 2.09880 2.12963 2.10547 2.04809 2.12199 2.05662 2.10458 2.12573 2.10012 2.05734 2.12208 2.07476 2.08635 2.11746 2.08389 2.08183 2.08154 1.99287 2.20878 0.00000 3.14153 -0.00057 3.14092 3.14155 -0.00015 -3.13990 0.00143 0.00450 -3.13736 -3.14154 0.00016 -0.00012 3.14158 -0.00032 3.14119 3.14145 -0.00024 -3.14131 0.00022 0.00011 -3.14154 -3.14131 -0.00007 0.00018 3.14142 3.14147 0.00013 -0.00003 -3.14137 -3.14113 0.00037 0.00021 -3.14148 -0.00038 3.14131 3.14157 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000039 0.001670 0.000390 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.633577e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 9 9 10 11 19 11 6 15 16 8 17 18 6 7 11 9 8 12 10 10 13 14 1.4078 0.9943 1.2732 1.3854 1.0256 1.016 1.403 1.0146 1.0148 1.4416 1.4268 1.4629 1.4294 1.409 1.0943 1.4315 1.3993 1.0968 1.0975 -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 = 0.0|-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 = 0.0|-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 11 6 6 15 8 8 17 6 6 7 3 3 5 5 5 8 4 4 7 6 6 10 8 8 9 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 19 15 16 16 17 18 18 7 11 11 5 9 9 8 12 12 7 10 10 10 13 13 9 14 14 2 5 5 107.6015 118.0798 120.3365 121.5837 120.8882 120.7293 118.3822 120.2869 119.4584 120.2548 122.0106 120.6384 117.351 121.5813 117.8326 120.5861 121.797 120.3266 117.8764 121.5828 118.8783 119.5388 121.3216 119.3987 119.2797 119.2793 114.1597 126.561 -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 = 0.0|-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 = 0.0 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 19 19 15 15 16 16 17 17 18 18 7 7 11 11 6 6 11 11 6 6 7 7 3 3 5 5 5 5 12 12 4 4 7 7 6 6 13 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 11 11 6 6 6 6 8 8 8 8 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 2 5 5 9 5 9 7 10 7 10 3 9 3 9 8 12 8 12 1 2 1 2 10 13 10 13 4 10 4 10 9 14 9 14 8 14 8 0.019 180.007 -0.0442 179.9118 180.0377 -0.0062 -179.8938 0.1017 0.3343 -179.6701 -180.0018 0.0408 0.0003 180.0429 -0.0341 179.9634 179.9638 -0.0387 -179.9768 0.0101 0.0252 -179.9878 -179.9752 0.0108 -0.0172 179.9689 179.9979 0.0022 0.0004 -179.9952 -179.9736 0.0197 0.0221 -179.9845 -0.0144 179.9922 179.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.08709999999996 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5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13228 0.85945 0.95031 0.87230 1.14180 1.09309 1.24415 0.34625 0.29514 0.48093 1.13245 0.85925 0.96731 0.85632 1.14454 1.20990 1.05162 0.27977 0.40571 0.36806 1.15902 0.83141 0.80968 0.76310 0.97647 0.95955 1.21907 0.22072 0.19897 0.56719 1.15901 0.83145 0.80691 0.75595 0.95273 0.96227 1.24420 0.20441 0.21361 0.59196 1.17415 0.81395 0.74949 0.37961 0.89920 0.92331 0.86234 -0.08409 -0.13837 0.24038 1.17436 0.81394 0.76442 0.32496 0.88698 0.90005 0.80209 -0.04507 -0.12017 0.17466 1.17425 0.81403 0.74373 0.56278 0.91395 0.94299 0.80256 0.11335 0.21886 0.24885 1.17435 0.81410 0.76530 0.27226 0.88054 0.90166 0.81137 -0.15641 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4.297289 2.692237 0.000000 5.021029 6.151039 5.680114 0.000000 2.409898 2.445443 2.472867 3.765870 0.000000 3.741882 2.939516 1.385438 4.294906 1.441609 0.000000 2.758454 3.705489 3.765279 2.456978 1.426814 2.487721 0.000000 4.166606 4.913874 4.277431 1.402986 2.475211 2.892094 1.408974 0.000000 4.860912 4.362425 2.445599 3.743308 2.452508 1.429375 2.818157 2.467778 0.000000 5.027749 5.152930 3.729751 2.458800 2.825965 2.469078 2.433204 1.431493 1.399333 0.000000 1.407755 1.273221 2.897130 4.962664 1.462902 2.508512 2.505838 3.806754 3.795844 4.288852 0.000000 2.349289 3.964361 4.634749 2.716613 2.165952 3.463609 1.094325 2.179878 3.912138 3.437539 2.691139 0.000000 5.850207 5.049201 2.675158 4.619273 3.448639 2.181809 3.914866 3.456113 1.096780 2.162030 4.683886 5.008907 0.000000 6.096838 6.231263 4.603958 2.690759 3.923480 3.455185 3.429186 2.190038 2.159864 1.097547 5.386377 4.351127 2.476843 0.000000 3.895974 1.903548 1.025573 6.241922 2.651423 2.075776 4.067788 4.853309 3.361442 4.541140 2.511534 4.759090 3.694339 5.491680 0.000000 5.312779 3.631189 1.016035 6.242384 3.390804 2.091342 4.576930 4.862531 2.650650 4.043710 3.913156 5.520452 2.443917 4.741029 1.782029 0.000000 6.013022 7.013199 6.247510 1.014643 4.583529 4.883962 3.374414 2.111740 4.064464 2.671701 5.867160 3.726937 4.765848 2.470903 6.914493 6.684454 0.000000 4.856674 6.335377 6.273918 1.014823 4.103238 4.901707 2.683727 2.110281 4.571218 3.381706 5.084528 2.515522 5.517770 3.702732 6.711394 6.937302 1.743068 0.000000 0.994258 2.336785 4.766919 6.008830 3.245402 4.454458 3.746222 5.155173 5.683550 5.965688 1.953670 3.318499 6.618242 7.046272 4.172686 5.772579 7.004127 5.806785 0.000000 1.7341601 0.8894373 0.5879053 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= 124 124 124 124 124 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 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= 3403 NPrTT= 17646 LenC2= 3234 LenP2D= 11628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.72D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -530.610697098698 -530.693831449501 -0.083134350803 -530.762482513629 -0.068651064129 -530.237116011437 0.525366502192 -530.800906756807 -0.563790745370 -530.848981336219 -0.048074579411 -530.852305384591 -0.003324048372 -530.852509685463 -0.000204300872 -530.852532531874 -0.000022846412 -530.852537765646 -0.000005233771 -530.852522115078 0.000015650568 -530.852522096326 0.000000018753 -530.852522239155 -0.000000142830 -530.852522300559 -0.000000061404 -530.852522314260 -0.000000013701 -530.852522314970 -0.000000000711 -530.852522314998 -0.000000000028 -530.852522314989 0.000000000010 -530.852522315 18 5.289878208183e+02 -2.424196646539e+03 7.730852166619e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 4160749568 MDV= 4128669588 LenX= 4128669588 LenY= 4128653271 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.24730578e-01 1.51964110e-01 -2.98374858e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.007360124 0.028897624 -0.012196465 0.041887230 -0.018668495 0.010420707 -0.013996042 0.003954746 -0.003209116 0.004560939 -0.004615745 0.000071558 0.004492979 0.019645823 -0.000938007 0.037648562 -0.039476230 0.001534158 -0.008547279 0.009031236 -0.000614319 -0.021780385 0.027185035 0.002363329 -0.018094699 -0.003573242 -0.000540035 -0.001508189 -0.018898524 -0.001597022 -0.025609255 -0.006937271 -0.001040588 0.004048223 0.003586451 -0.001175254 0.000936976 -0.005922257 -0.000452102 -0.006374187 -0.001321080 0.000037964 0.005331138 0.003197805 0.005333570 -0.001046051 -0.002995026 -0.000757388 -0.003374511 0.001383891 0.000268336 -0.001952992 0.002940791 0.000010729 0.010737664 0.002584469 0.002479946 0.041887230 0.013259290 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -530.869284055762 -530.869311795552 -0.000027739790 -530.869308671173 0.000003124379 -530.869312318443 -0.000003647270 -530.869312389465 -0.000000071022 -530.869312408521 -0.000000019056 -530.869312410091 -0.000000001570 -530.869312410415 -0.000000000324 -530.869312410416 0.000000000000 -530.869312410431 -0.000000000015 -530.869312410 10 5.283533836854e+02 -2.407087829640e+03 7.649229937786e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 4160749568 MDV= 4128669588 LenX= 4128669588 LenY= 4128653271 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= 8001 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 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 -18.796570 -18.752464 -13.998568 -13.996355 -10.022981 -9.950860 -9.941718 -9.912982 -9.907901 -9.903054 -9.895942 -1.000726 -0.917889 -0.837847 -0.828119 -0.749005 -0.692944 -0.649384 -0.595837 -0.560454 -0.530359 -0.487798 -0.471857 -0.463608 -0.449035 -0.419241 -0.402585 -0.386213 -0.379513 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15.954037 2.489900 2.815265 1.824549 1.888358 1.662202 1.641177 1.773578 1.695962 1.472615 1.743110 1.303210 1.461703 1.572145 1.553555 1.808244 1.900476 1.432422 1.345472 1.753213 1.601384 1.190693 2.224918 1.437306 1.293741 2.371733 1.276471 2.474786 1.512732 1.638654 1.814391 1.660347 1.923529 1.562496 1.301464 1.314332 1.270320 1.332395 1.920948 1.822136 1.648802 1.547875 2.085033 1.576306 1.226207 1.468189 1.861979 1.462180 1.265286 1.350613 1.429646 1.286328 1.154887 1.510170 1.760599 1.426014 2.420065 1.438511 2.183455 2.108933 1.533350 2.531446 2.239616 2.418010 2.160854 1.670186 2.398162 1.979152 2.254752 1.674272 2.397806 1.991456 1.787583 2.663013 2.978344 2.631179 2.682939 2.532865 2.512228 2.371340 2.348060 2.670333 2.624323 2.773600 2.809399 2.916102 3.138310 2.961322 2.871222 2.950880 2.896450 3.078918 2.982433 2.916601 2.680839 2.793714 3.047798 2.666369 2.631817 2.711914 3.476781 3.051016 3.521427 4.849657 5.208782 57.413453 57.405028 57.406482 57.403207 57.396645 57.396758 57.380783 80.071935 80.070413 105.853142 105.841200 5.283533836854D+02 PT661.900S Sat Jun 3 14:31:14 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.415694 -0.274935 -0.705165 -0.722502 0.180043 0.323780 -0.535338 0.578640 -0.401542 -0.439304 0.093624 0.253310 0.224595 0.224750 0.346406 0.293740 0.297304 0.299495 0.378792 0.00000 -9.95086 -9.94172 -9.91298 -9.90790 -9.90305 -9.89594 -1.00073 -0.91789 -0.83785 -0.82812 -0.74901 -0.69294 -0.64938 -0.59584 -0.56045 -0.53036 -0.48780 -0.47186 -0.46361 -0.44903 -0.41924 -0.40259 -0.38621 -0.37951 -0.36936 -0.35398 -0.33897 -0.32475 -0.30967 -0.30065 -0.26123 -0.22565 -0.22473 -0.22135 -0.14708 -0.07385 -0.00878 0.02384 0.05055 0.06092 0.08199 0.10509 0.11347 0.12757 0.14304 0.15132 0.16199 0.17480 0.18349 0.21889 0.22830 0.24263 0.25386 0.26737 0.26931 0.29523 0.30085 0.30340 0.34089 0.35208 0.35563 0.37604 0.37719 0.37839 0.39737 0.40292 0.41307 0.43113 0.43464 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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 -18.79657 -18.75246 -13.99857 -13.99636 -10.02298 -9.95086 -9.94172 -9.91298 -9.90790 -9.90305 -9.89594 -1.00073 -0.91789 -0.83785 -0.82812 -0.74901 -0.69294 -0.64938 -0.59584 -0.56045 -0.53036 -0.48780 -0.47186 -0.46361 -0.44903 -0.41924 -0.40259 -0.38621 -0.37951 -0.36936 -0.35398 -0.33897 -0.32475 -0.30967 -0.30065 -0.26123 -0.22565 -0.22473 -0.22135 -0.14708 -0.07385 -0.00878 0.02384 0.05055 0.06092 0.08199 0.10509 0.11347 0.12757 0.14304 0.15132 0.16199 0.17480 0.18349 0.21889 0.22830 0.24263 0.25386 0.26737 0.26931 0.29523 0.30085 0.30340 0.34089 0.35208 0.35563 0.37604 0.37719 0.37839 0.39737 0.40292 0.41307 0.43113 0.43464 0.43829 0.43927 0.46007 0.48011 0.49098 0.50212 0.52982 0.53805 0.56073 0.61073 0.63498 0.63918 0.66848 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0.00011 0.00022 -0.23507 0.06845 0.11744 0.00097 -0.17205 0.02042 0.11456 -0.01484 -0.30539 -0.01212 0.33859 0.33808 -0.55334 0.11242 -0.49074 0.24224 0.39519 0.29332 0.10151 0.01010 0.10362 -0.12939 -0.48962 0.31548 0.10666 0.29035 0.22107 0.03068 -0.14122 0.13262 0.50405 -0.51036 -0.00448 -0.00523 -0.00496 -0.00626 0.01154 0.00488 -0.00136 -0.00072 -0.00106 -0.02844 0.01541 0.00049 -0.00001 0.00007 -0.00001 -0.00138 0.00042 0.00065 0.00140 0.00040 0.00039 0.00079 0.00931 0.00524 -0.00266 -0.00140 -0.01147 -0.01624 0.00742 -0.04640 -0.03719 0.06120 0.02055 -0.07114 -0.02213 -0.03006 -0.03910 0.01103 -0.00009 -0.00798 0.05774 0.03825 0.00005 0.08710 0.00111 0.00003 0.00001 -0.00021 0.03073 -0.00010 0.00004 0.00003 -0.00005 -0.00009 1.30738 -0.25559 -0.08650 0.07354 0.23737 0.00244 -0.64366 0.07465 0.20430 -0.51679 -0.05713 -0.53594 0.25814 -0.22933 -0.22373 0.00260 -0.50471 -0.07252 -0.00531 0.52894 0.00081 0.10519 -0.15657 -0.05183 -0.01429 0.48336 0.22894 0.00032 -0.23813 -0.08195 0.00181 0.09812 -0.00039 -0.27196 0.67456 0.04308 0.00003 0.08957 -0.00023 0.00016 0.15185 0.00884 -0.11217 -0.00010 -0.12698 -0.13155 -0.04101 -0.45403 0.61953 0.02496 -0.72155 -0.74676 1.23304 -0.39190 0.44400 0.16573 -0.80769 -0.25767 -0.31143 0.40636 -0.74475 0.32821 -0.47401 -0.44918 -0.03074 0.37756 0.09215 0.02343 -0.16454 0.04495 -0.16095 0.30433 -0.03027 0.06903 0.02022 0.05354 -0.04639 0.01672 -0.02379 -0.00158 0.00279 -0.01129 -0.00117 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13236 0.85939 0.95165 0.89454 1.11370 1.05421 1.27846 0.33981 0.30026 0.52402 1.13250 0.85923 0.96655 0.87178 1.11067 1.21812 1.05519 0.28803 0.41056 0.41337 1.15905 0.83135 0.81431 0.76592 0.99480 0.96645 1.19021 0.22908 0.19011 0.54300 1.15901 0.83145 0.80704 0.75550 0.95335 0.96357 1.24214 0.20236 0.21488 0.58536 1.17423 0.81401 0.74454 0.43471 0.88537 0.89921 0.85957 -0.08888 -0.13184 0.26144 1.17441 0.81399 0.76405 0.35078 0.88629 0.89380 0.78053 -0.04089 -0.11632 0.17938 1.17429 0.81407 0.74142 0.58699 0.89968 0.93978 0.79647 0.10386 0.22354 0.25347 1.17438 0.81415 0.76262 0.29841 0.87668 0.89173 0.80621 -0.14717 -0.22429 0.19233 1.17432 0.81415 0.74673 0.52437 0.89863 0.92803 0.80582 0.05353 0.16576 0.26998 1.17437 0.81412 0.75027 0.54239 0.93289 0.90348 0.78007 0.17362 0.07758 0.25841 1.17463 0.81388 0.80262 0.24057 0.92246 0.78075 0.73903 0.13262 0.07941 0.18283 0.51150 0.22364 0.51505 0.26880 0.51526 0.26859 0.47014 0.16006 0.49695 0.20641 0.49670 0.20310 0.49578 0.19978 0.47346 0.14713 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.448387 -0.325997 -0.684279 -0.714664 0.147634 0.313980 -0.533561 0.554960 -0.381329 -0.407206 0.131203 0.264861 0.216146 0.216145 0.369805 0.296643 0.300199 0.304441 0.379407 0.00000 -1.07821429e+00 -7.05065167e-02 2.87120962e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7405 -0.1792 0.0730 2.7474 -53.8905 -48.7303 -69.4726 -0.5111 -0.3713 0.3089 3.4740 8.6341 -12.1081 -0.5111 -0.3713 0.3089 -54.4690 -13.0080 7.1379 9.0292 27.4102 4.5940 8.5896 2.2541 1.2226 -0.6883 -1238.2821 -619.6769 -73.6236 32.1569 15.3152 -18.9876 -1.0448 22.7382 -7.2157 -251.7642 -275.3705 -160.5180 -1.1730 2.0196 10.5770 0 -530.8693124 6.039E-9 6.334E-5 2.5828231,6.4192525,-9.0020756,-0.3799782,-0.2760529,0.2296255 C01 [X(C7H8N2O2)] -1.0782143 -0.0705065 0.0287121 @ 0.000074910 -0.000247875 -0.000019791 0.000086654 -0.000010583 -0.000013243 -0.000030698 -0.000099779 -0.000009473 0.000008995 0.000007747 -0.000029167 -0.000089310 -0.000043200 0.000012337 0.000033572 -0.000026312 -0.000072401 -0.000003443 0.000031329 -0.000011725 -0.000012731 0.000029601 0.000005701 -0.000087586 0.000034519 0.000036449 0.000037710 -0.000046881 0.000016340 -0.000122048 0.000272665 0.000047452 -0.000008154 -0.000017186 -0.000007422 0.000001717 -0.000002571 0.000002384 -0.000003091 0.000005178 -0.000003694 0.000052988 0.000020828 0.000010976 -0.000010509 0.000010837 0.000009090 0.000001568 0.000001678 -0.000005616 0.000007694 -0.000008389 0.000025806 0.000061761 0.000088397 0.000005996 144.08709999999996 AuxInfo=1/0/N:10,9,7,8,5,6,11,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:19OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s5;s5;s4s7;s6;s8s9;s1s2s5;s7;s9;s10;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000069126 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.08709999999996 0 1 AuxInfo=1/0/N:10,9,7,8,5,6,11,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:19OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s5;s5;s4s7;s6;s8s9;s1s2s5;s7;s9;s10;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8758.inp" -scrdir="/scratch/" chk=000069126-Freq.chk nprocshared=8 mem=31GB #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 000069126 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 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 (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| 0.000236 0.000063 0.007596 0.001306 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.219159e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 582.9421434935 126 296 126 40 40 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 0 144.08709999999996 AuxInfo=1/0/N:10,9,7,8,5,6,11,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:19OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s5;s5;s4s7;s6;s8s9;s1s2s5;s7;s9;s10;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.314315 0.000000 4.297289 2.692236 0.000000 5.021029 6.151039 5.680115 0.000000 2.409898 2.445443 2.472868 3.765870 0.000000 3.741881 2.939516 1.385439 4.294906 1.441609 0.000000 2.758454 3.705489 3.765280 2.456979 1.426814 2.487721 0.000000 4.166606 4.913874 4.277431 1.402986 2.475212 2.892093 1.408974 0.000000 4.860912 4.362426 2.445600 3.743308 2.452509 1.429375 2.818157 2.467778 0.000000 5.027748 5.152929 3.729751 2.458800 2.825964 2.469077 2.433203 1.431492 1.399333 0.000000 1.407754 1.273221 2.897130 4.962665 1.462902 2.508512 2.505839 3.806754 3.795845 4.288852 0.000000 2.349289 3.964360 4.634749 2.716613 2.165952 3.463609 1.094325 2.179879 3.912138 3.437539 2.691139 0.000000 5.850207 5.049201 2.675159 4.619272 3.448639 2.181809 3.914866 3.456112 1.096779 2.162030 4.683887 5.008906 0.000000 6.096838 6.231262 4.603958 2.690759 3.923480 3.455184 3.429185 2.190038 2.159863 1.097547 5.386377 4.351127 2.476842 0.000000 3.895974 1.903548 1.025573 6.241922 2.651424 2.075777 4.067789 4.853309 3.361443 4.541140 2.511534 4.759090 3.694339 5.491680 0.000000 5.312779 3.631189 1.016035 6.242384 3.390804 2.091343 4.576930 4.862532 2.650650 4.043710 3.913156 5.520452 2.443918 4.741029 1.782029 0.000000 6.013022 7.013199 6.247510 1.014643 4.583529 4.883961 3.374414 2.111740 4.064464 2.671701 5.867160 3.726937 4.765847 2.470903 6.914493 6.684454 0.000000 4.856674 6.335377 6.273918 1.014822 4.103238 4.901706 2.683727 2.110282 4.571218 3.381705 5.084528 2.515522 5.517769 3.702732 6.711395 6.937302 1.743068 0.000000 0.994258 2.336786 4.766919 6.008830 3.245402 4.454458 3.746223 5.155174 5.683551 5.965688 1.953670 3.318499 6.618242 7.046272 4.172687 5.772580 7.004127 5.806785 0.000000 C7H8N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:10,9,7,8,5,6,11,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:19OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s5;s5;s4s7;s6;s8s9;s1s2s5;s7;s9;s10;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; 1.7341604 0.8894373 0.5879053 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= 3403 NPrTT= 17646 LenC2= 3234 LenP2D= 11628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.72D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -530.639919175360 -530.717844952981 -0.077925777621 -530.778717558072 -0.060872605090 -530.242229324798 0.536488233274 -530.816924404718 -0.574695079920 -530.865233807925 -0.048309403207 -530.868959490963 -0.003725683038 -530.869274663060 -0.000315172097 -530.869293266258 -0.000018603198 -530.869311938181 -0.000018671923 -530.869309259236 0.000002678946 -530.869309128415 0.000000130821 -530.869309435569 -0.000000307154 -530.869309493211 -0.000000057642 -530.869309507062 -0.000000013852 -530.869309507337 -0.000000000274 -530.869309507403 -0.000000000067 -530.869309507422 -0.000000000019 -530.869309507 18 5.283534092000e+02 -2.407087969602e+03 7.649231074013e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104317. IVT= 68188 IEndB= 68188 NGot= 4160749568 MDV= 4128669380 LenX= 4128669380 LenY= 4128653063 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= 8001 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= 4160749248 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33063287. 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= 8001 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= 5.73D-15 1.67D-09 XBig12= 5.08D+02 1.74D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.73D-15 1.67D-09 XBig12= 1.16D+02 2.19D+00. 57 vectors produced by pass 2 Test12= 5.73D-15 1.67D-09 XBig12= 3.81D-01 8.42D-02. 57 vectors produced by pass 3 Test12= 5.73D-15 1.67D-09 XBig12= 3.13D-04 2.16D-03. 45 vectors produced by pass 4 Test12= 5.73D-15 1.67D-09 XBig12= 2.88D-08 2.59D-05. 8 vectors produced by pass 5 Test12= 5.73D-15 1.67D-09 XBig12= 2.08D-12 2.16D-07. 2 vectors produced by pass 6 Test12= 5.73D-15 1.67D-09 XBig12= 6.52D-16 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 283 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.136 1.556 123.950 0.003 -0.005 40.667 307.311 3.719 291.896 0.006 -0.006 57.701 (Enter /mnt/data/applications/G09/g09/l716.exe) PT389.300S Sat Jun 3 14:32:29 2017 -18.79657 -18.75246 -13.99857 -13.99635 -10.02298 -9.95086 -9.94172 -9.91298 -9.90790 -9.90305 -9.89594 -1.00072 -0.91789 -0.83785 -0.82812 -0.74901 -0.69294 -0.64938 -0.59584 -0.56045 -0.53036 -0.48780 -0.47186 -0.46361 -0.44903 -0.41924 -0.40258 -0.38621 -0.37951 -0.36936 -0.35398 -0.33897 -0.32474 -0.30967 -0.30065 -0.26123 -0.22565 -0.22473 -0.22135 -0.14708 -0.07385 -0.00878 0.02384 0.05055 0.06092 0.08199 0.10509 0.11347 0.12757 0.14304 0.15132 0.16199 0.17480 0.18350 0.21890 0.22831 0.24263 0.25384 0.26741 0.26932 0.29523 0.30089 0.30340 0.34088 0.35209 0.35563 0.37603 0.37719 0.37840 0.39738 0.40294 0.41307 0.43114 0.43464 0.43830 0.43927 0.46007 0.48011 0.49099 0.50212 0.52983 0.53806 0.56071 0.61073 0.63496 0.63918 0.66848 0.67751 0.68144 0.70079 0.74829 0.79174 0.79259 0.80831 0.83053 0.85689 0.91034 0.91883 0.94105 0.96272 0.97600 1.01906 1.04436 1.09671 1.10856 1.13267 1.14919 1.16943 1.28039 1.33329 1.38754 1.40958 1.49971 1.60694 1.73500 22.25580 22.49823 22.57715 22.59884 22.68382 22.70828 22.78181 31.49344 31.52005 41.47568 41.55855 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.448394 -0.326020 -0.684264 -0.714669 0.147754 0.313916 -0.533636 0.554950 -0.381342 -0.407186 0.131221 0.264880 0.216156 0.216140 0.369802 0.296644 0.300198 0.304446 0.379402 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N C C C C C C C -0.068992 -0.326020 -0.017818 -0.110025 0.147754 0.313916 -0.268757 0.554950 -0.165186 -0.191045 0.131221 0.00000 -1.07469100e+00 1.15707644e-01 3.52638456e-03 1.45136232e+02 1.55592484e+00 1.23950223e+02 2.67222995e-03 -5.36272781e-03 4.06669289e+01 -7.8576 -7.7213 -0.0008 0.0005 0.0007 0.9893 88.4715 134.1799 160.7107 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 88.4697 134.1782 160.7103 204.3687 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