Gaussian 09 GINC-KIMIK2033 CBGUSER 000066541 EM64L-G09RevD.01 30-May-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 186.10719999999992 0 1 AuxInfo=1/0/N:12,13,14,9,8,10,11,6,7,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2,13.1,14.1/rA:21O1O1NNN2N2N2C3C3C3C3CCC3HHHHHHH/rB:;;;;;s4;s4s5;s6s8;s1s3s9;s2s3s5;s3;s4;s6s7;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22805.inp" -scrdir="/scratch/" chk=000066541.chk nprocshared=4 mem=7GB #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 000066541 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 2 0 0 0 0 0 0 0 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 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 R22 1 2 3 3 3 4 4 4 5 5 6 6 7 8 9 12 12 12 13 13 13 14 10 11 10 11 12 7 8 13 8 11 9 14 14 9 10 15 16 17 18 19 20 21 1.221 1.2343 1.3897 1.4177 1.4578 1.3606 1.3805 1.4539 1.2949 1.3807 1.2928 1.3715 1.2968 1.4874 1.4883 1.0928 1.0946 1.0946 1.0949 1.0957 1.0951 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 7 7 8 8 9 4 4 4 5 6 6 8 1 1 3 2 2 3 3 3 3 15 15 16 4 4 4 18 18 19 6 6 7 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 11 12 12 8 13 13 11 14 14 5 9 9 8 10 10 3 9 9 3 5 5 15 16 17 16 17 17 18 19 20 19 20 20 7 21 21 124.4624 117.7686 117.769 123.4348 114.7946 121.7505 123.2492 118.4188 115.9423 126.5053 115.1709 118.3238 119.9215 118.1507 121.9277 128.9251 118.8802 112.1946 120.5664 119.5943 119.8393 112.2027 108.7658 108.6986 109.3945 109.4011 108.296 110.2252 111.7827 110.4104 107.9372 108.6982 107.6814 127.1025 115.411 117.4864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 10 10 12 12 10 10 10 11 11 11 8 13 7 7 13 13 7 7 7 8 8 8 11 11 8 8 14 14 9 9 4 4 4 4 5 5 6 6 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 7 7 8 8 8 8 13 13 13 13 13 13 8 8 11 11 9 9 14 14 14 14 9 9 9 9 10 10 10 10 1 9 1 9 2 5 2 5 15 16 17 15 16 17 14 14 5 9 5 9 18 19 20 18 19 20 4 9 2 3 8 10 7 21 6 21 6 10 6 10 1 3 1 3 179.6102 -0.2983 -0.3974 179.6941 179.9823 -0.1112 -0.0101 179.8964 -0.5721 -121.7351 120.5534 179.4209 58.2579 -59.4537 -0.937 -179.3277 -178.8759 1.1654 -0.594 179.4474 114.4181 -5.6269 -125.4741 -64.0026 175.9524 56.1052 -179.8623 0.0952 -179.8617 0.2309 -0.0409 179.9004 0.3248 -179.5979 0.1458 -179.9328 -0.6477 179.4133 179.39 -0.5489 0.7609 -179.3204 -179.2991 0.6196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 126 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4520 LenP2D= 15910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.54D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00925 0.01203 0.01386 0.01479 0.01554 0.01637 0.01809 0.02122 0.02309 0.02535 0.03231 0.03767 0.06010 0.07551 0.07688 0.07735 0.07745 0.13370 0.15173 0.15859 0.16002 0.16025 0.16177 0.16448 0.19235 0.21655 0.24703 0.24999 0.25000 0.25037 0.25296 0.25542 0.26818 0.28163 0.30219 0.32579 0.33721 0.33968 0.34185 0.34256 0.34285 0.34411 0.34632 0.34716 0.37430 0.38574 0.41692 0.46433 0.48304 0.50564 0.51832 0.62034 0.64992 0.68738 0.89556 0.92000 RFO step: Lambda=-2.09702890D-07. 1 2 0.00057385 0.00000040 0.00000040 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.37960 2.37436 2.68011 2.74367 2.80098 2.58604 2.67175 2.78735 2.50149 2.66260 2.53144 2.61422 2.55455 2.76481 2.83848 2.07722 2.08254 2.08274 2.08327 2.07477 2.08326 2.06107 2.19605 2.06207 2.02506 2.15890 2.03855 2.08573 2.06405 2.02785 2.02842 2.07061 1.99404 2.21854 2.14950 2.09425 2.03944 2.14765 2.15410 1.98144 2.07625 2.14008 2.06685 1.88384 1.91598 1.91655 1.93084 1.92989 1.88693 1.91231 1.87552 1.91222 1.94526 1.87333 1.94527 2.20766 2.06048 2.01504 3.14089 -0.00071 -0.00009 3.14150 -3.14091 0.00101 0.00007 -3.14119 -0.00726 -2.11314 2.09781 3.13489 1.02901 -1.04323 0.00026 -3.14129 3.14141 -0.00011 -0.00023 3.14143 2.11551 -0.00065 -2.11678 -1.02604 3.14099 1.02486 -3.14152 0.00000 3.14134 -0.00060 -0.00017 3.14130 0.00035 3.14087 -0.00038 -3.14093 0.00007 -3.14140 -3.14145 0.00027 0.00019 -3.14139 -3.14151 0.00009 0.00004 -0.00012 -0.00013 0.00008 0.00001 0.00002 -0.00005 0.00003 0.00014 -0.00001 0.00006 0.00000 -0.00015 -0.00008 -0.00006 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00005 0.00000 0.00002 0.00001 0.00003 -0.00004 -0.00004 -0.00003 0.00007 0.00004 -0.00005 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00008 -0.00004 -0.00007 0.00012 0.00005 0.00017 -0.00004 0.00009 0.00013 -0.00006 0.00001 0.00015 -0.00017 -0.00014 -0.00013 -0.00002 -0.00003 -0.00003 -0.00002 -0.00005 0.00001 0.00004 -0.00005 0.00006 -0.00001 -0.00006 -0.00011 0.00017 -0.00010 -0.00008 0.00000 -0.00008 0.00005 0.00003 0.00005 -0.00012 0.00007 0.00008 -0.00008 0.00001 -0.00007 0.00001 0.00006 0.00003 -0.00009 -0.00010 0.00006 0.00006 0.00005 -0.00006 -0.00001 -0.00001 0.00012 -0.00011 0.00007 0.00003 -0.00020 0.00017 0.00036 -0.00013 0.00035 -0.00015 0.00045 -0.00022 0.00047 -0.00020 0.00013 0.00009 0.00015 0.00011 0.00008 0.00014 0.00009 0.00001 0.00000 -0.00008 0.00009 0.00000 0.00100 0.00089 0.00083 0.00092 0.00081 0.00075 -0.00023 -0.00013 -0.00035 0.00035 -0.00008 0.00014 0.00009 -0.00013 -0.00010 0.00012 0.00008 -0.00013 -0.00002 -0.00023 -0.00037 0.00013 -0.00016 0.00034 0.00002 -0.00008 -0.00028 0.00016 0.00002 0.00007 -0.00015 0.00002 0.00018 -0.00003 0.00005 0.00009 -0.00024 -0.00010 -0.00006 -0.00003 -0.00002 -0.00003 -0.00002 -0.00004 0.00000 0.00004 -0.00005 0.00004 0.00001 -0.00004 -0.00007 0.00011 -0.00002 -0.00001 0.00000 0.00005 0.00011 -0.00016 -0.00009 -0.00006 0.00016 0.00007 -0.00008 0.00002 -0.00008 0.00003 0.00005 -0.00002 0.00000 -0.00003 -0.00001 0.00003 0.00003 -0.00007 0.00000 0.00002 0.00006 -0.00003 0.00001 0.00003 -0.00018 0.00014 -0.00025 0.00010 -0.00028 0.00006 -0.00031 0.00005 -0.00027 0.00008 0.00027 0.00029 0.00027 0.00024 0.00026 0.00024 -0.00034 -0.00042 -0.00010 -0.00006 -0.00001 0.00003 0.00072 0.00069 0.00066 0.00064 0.00061 0.00058 0.00005 0.00000 0.00027 -0.00010 0.00023 0.00023 -0.00071 0.00111 0.00076 -0.00102 0.00011 0.00011 0.00016 0.00015 0.00016 -0.00019 0.00016 -0.00019 0.00010 -0.00012 -0.00035 0.00028 0.00007 0.00023 -0.00019 0.00011 0.00031 -0.00009 0.00007 0.00024 -0.00040 -0.00024 -0.00019 -0.00005 -0.00005 -0.00006 -0.00003 -0.00010 0.00000 0.00008 -0.00010 0.00010 0.00000 -0.00010 -0.00018 0.00028 -0.00012 -0.00009 0.00000 -0.00003 0.00016 -0.00013 -0.00004 -0.00018 0.00022 0.00014 -0.00017 0.00002 -0.00015 0.00004 0.00011 0.00001 -0.00009 -0.00013 0.00004 0.00008 0.00007 -0.00012 -0.00001 0.00001 0.00018 -0.00014 0.00008 0.00006 -0.00038 0.00032 0.00012 -0.00004 0.00007 -0.00009 0.00015 -0.00017 0.00019 -0.00012 0.00039 0.00038 0.00042 0.00035 0.00034 0.00038 -0.00024 -0.00041 -0.00010 -0.00014 0.00008 0.00003 0.00172 0.00158 0.00149 0.00156 0.00142 0.00133 -0.00019 -0.00013 -0.00008 0.00025 0.00015 0.00037 -0.00062 0.00098 0.00066 -0.00090 0.00019 -0.00002 0.00014 -0.00007 -0.00021 -0.00005 0.00000 0.00015 2.37970 2.37424 2.67977 2.74396 2.80105 2.58627 2.67156 2.78747 2.50179 2.66251 2.53151 2.61446 2.55415 2.76457 2.83829 2.07717 2.08249 2.08268 2.08323 2.07468 2.08326 2.06115 2.19596 2.06217 2.02506 2.15881 2.03837 2.08600 2.06393 2.02776 2.02842 2.07058 1.99420 2.21841 2.14946 2.09407 2.03966 2.14779 2.15393 1.98146 2.07611 2.14012 2.06696 1.88385 1.91589 1.91642 1.93088 1.92998 1.88700 1.91218 1.87550 1.91224 1.94544 1.87319 1.94535 2.20772 2.06010 2.01536 3.14100 -0.00075 -0.00002 3.14141 -3.14077 0.00084 0.00027 -3.14131 -0.00687 -2.11276 2.09823 3.13524 1.02935 -1.04285 0.00001 3.14148 3.14132 -0.00025 -0.00015 3.14146 2.11723 0.00093 -2.11529 -1.02448 -3.14078 1.02619 3.14149 -0.00013 3.14126 -0.00035 -0.00002 -3.14152 -0.00027 -3.14134 0.00027 3.14135 0.00026 -3.14143 -3.14131 0.00019 -0.00002 -3.14145 -3.14152 0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000035 0.002887 0.000574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.379908e-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 R21 R22 1 2 3 3 3 4 4 4 5 5 6 6 7 8 9 12 12 12 13 13 13 14 10 11 10 11 12 7 8 13 8 11 9 14 14 9 10 15 16 17 18 19 20 21 1.2592 1.2565 1.4183 1.4519 1.4822 1.3685 1.4138 1.475 1.3237 1.409 1.3396 1.3834 1.3518 1.4631 1.5021 1.0992 1.102 1.1021 1.1024 1.0979 1.1024 1.0907 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A29 A30 A31 A32 A33 A34 A35 A36 10 10 11 7 7 8 8 9 4 4 4 5 6 6 8 1 1 3 2 2 3 3 3 3 15 15 16 4 4 4 18 18 19 6 6 7 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 11 12 12 8 13 13 11 14 14 5 9 9 8 10 10 3 9 9 3 5 5 15 16 17 16 17 17 18 19 20 19 20 20 7 21 21 125.8246 118.1481 116.0273 123.6961 116.8005 119.5034 118.2615 116.1872 116.2197 118.637 114.2501 127.1128 123.1572 119.9917 116.851 123.051 123.4208 113.5282 118.9606 122.6177 118.4217 107.936 109.7776 109.8101 110.6287 110.5748 108.1132 109.5672 107.4592 109.5622 111.455 107.3337 111.456 126.4897 118.0569 115.4534 -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|-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 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 11 11 12 12 10 10 12 12 10 10 10 11 11 11 8 13 7 7 13 13 7 7 7 8 8 8 11 11 8 8 14 14 9 9 4 4 4 4 5 5 6 6 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 7 7 8 8 8 8 13 13 13 13 13 13 8 8 11 11 9 9 14 14 14 14 9 9 9 9 10 10 10 1 9 1 9 2 5 2 5 15 16 17 15 16 17 14 14 5 9 5 9 18 19 20 18 19 20 4 9 2 3 8 10 7 21 6 21 6 10 6 10 1 3 1 179.9595 -0.0409 -0.005 179.9946 -179.961 0.0579 0.0041 -179.9769 -0.416 -121.0738 120.1954 179.616 58.9582 -59.7725 0.0147 180.0173 179.9896 -0.0065 -0.0129 179.9909 121.2098 -0.0371 -121.2823 -58.7878 -180.0347 58.7201 180.0044 0.0001 179.9855 -0.0341 -0.0099 -180.017 0.0198 -180.0415 -0.022 180.0379 0.0041 -179.989 -179.9917 0.0152 0.0112 -179.9884 -179.9955 -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|-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 0 0 186.10719999999992 AuxInfo=1/0/N:12,13,14,9,8,10,11,6,7,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2,13.1,14.1/rA:21O1O1NNN2N2N2C3C3C3C3CCC3HHHHHHH/rB:;;;;;s4;s4s5;s6s8;s1s3s9;s2s3s5;s3;s4;s6s7;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.658403 0.000000 2.356731 2.304975 0.000000 4.758578 4.650635 4.174974 0.000000 4.108543 2.261245 2.421601 2.389488 0.000000 2.688850 5.288530 3.573331 2.722526 3.557118 0.000000 4.939443 5.857912 4.983181 1.360642 3.626194 2.389310 0.000000 3.693469 3.455541 2.799969 1.380530 1.294921 2.408730 2.413952 0.000000 2.336876 3.996266 2.389271 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6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13249 0.85916 0.97854 0.84239 1.31663 1.06909 1.00631 0.40988 0.20552 0.34904 1.13250 0.85917 0.97749 0.84014 1.22616 1.16173 1.00099 0.32369 0.30456 0.36038 1.15922 0.83095 0.83384 0.68403 0.98671 0.97920 1.12886 0.11609 0.03850 0.43145 1.15922 0.83095 0.83694 0.69953 0.96936 0.97445 1.12236 0.07383 0.07527 0.38641 1.15947 0.83056 0.86754 0.68408 0.92436 1.17023 0.92514 -0.14924 0.26606 0.29937 1.15972 0.83023 0.89569 0.72266 0.95913 1.19635 0.79144 -0.13488 0.23598 0.24417 1.15997 0.83002 0.91706 0.75042 1.10331 0.91343 0.85171 0.19890 -0.06701 0.25895 1.17424 0.81412 0.77259 0.23825 0.86340 0.93416 0.80901 -0.07128 0.13290 0.19010 1.17435 0.81380 0.77480 0.45673 0.93977 0.89493 0.75909 -0.01204 0.13208 0.21075 1.17437 0.81398 0.78966 0.16646 0.90421 0.87343 0.77593 0.11031 0.03408 0.15224 1.17439 0.81434 0.79159 0.20162 0.89096 0.85454 0.79490 0.11918 0.16439 0.16988 1.17418 0.81434 0.73597 0.69657 0.75118 0.99239 0.97355 0.06344 0.19439 0.21961 1.17418 0.81437 0.74002 0.69097 0.95047 0.78853 0.98016 0.19058 0.06889 0.21044 1.17430 0.81427 0.78429 0.44725 0.90114 0.92174 0.79953 0.20417 0.14271 0.19478 0.50712 0.22662 0.51041 0.23018 0.51053 0.23032 0.50911 0.22614 0.50679 0.22850 0.50824 0.22469 0.50658 0.22631 3.5218 0.5793 -0.0084 3.5691 -70.9455 -97.3271 -77.1691 8.5713 0.0188 0.1559 10.8683 -15.5132 4.6448 8.5713 0.0188 0.1559 -10.7771 6.6433 -0.0974 58.0745 -12.3608 0.1836 -2.1860 -0.1454 0.0506 -0.0308 -2050.8896 -1195.2772 -84.3425 49.1997 1.7891 15.2079 1.3495 -0.5069 -0.7242 -515.5981 -364.6354 -185.4226 1.2825 -0.0626 -7.7598 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10719999999992 AuxInfo=1/0/N:12,13,14,9,8,10,11,6,7,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2,13.1,14.1/rA:21O1O1NNN2N2N2C3C3C3C3CCC3HHHHHHH/rB:;;;;;s4;s4s5;s6s8;s1s3s9;s2s3s5;s3;s4;s6s7;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.689983 0.000000 2.354806 2.335228 0.000000 4.845306 4.692472 4.141853 0.000000 4.213051 2.339328 2.457754 2.354797 0.000000 2.867323 5.469183 3.681051 2.781487 3.702220 0.000000 5.100162 5.933348 5.002035 1.368472 3.629523 2.442402 0.000000 3.702929 3.508245 2.729063 1.413829 1.323730 2.465555 2.453246 0.000000 2.434210 4.129998 2.443043 2.416338 2.496004 1.339579 2.780831 1.463076 0.000000 1.259228 3.662459 1.418254 3.784576 2.953969 2.462170 4.282587 2.526260 1.502059 0.000000 3.703485 1.256457 1.451890 3.644257 1.408986 4.213369 4.798681 2.346009 2.874641 2.555366 0.000000 2.815508 2.720628 1.482216 5.621667 3.781444 4.942105 6.468129 4.208014 3.819307 2.488334 2.488685 0.000000 6.170358 4.954462 5.067124 1.475004 2.777320 4.256016 2.422515 2.495710 3.790291 5.020517 4.185654 6.491680 0.000000 4.245614 6.181886 4.750839 2.309707 4.071551 1.383384 1.351811 2.750337 2.311674 3.709223 4.949781 6.123842 3.649419 0.000000 2.292960 3.799728 2.099697 6.098127 4.554923 4.893821 6.755562 4.714937 3.987854 2.498205 3.400789 1.099217 7.136078 6.194908 0.000000 3.579616 2.676454 2.125292 6.058908 4.084735 5.596077 6.980599 4.670634 4.442017 3.217045 2.755584 1.102034 6.808494 6.722789 1.810060 0.000000 3.570827 2.687854 2.125781 6.060274 4.089769 5.591229 6.979724 4.671929 4.439114 3.212155 2.762130 1.102138 6.812474 6.719421 1.809556 1.784492 0.000000 6.395651 4.678738 5.075117 2.116635 2.735241 4.750212 3.153353 2.778938 4.132784 5.209452 4.060905 6.427424 1.102417 4.286732 7.146781 6.565181 6.807470 0.000000 6.931598 6.052148 6.056753 2.086342 3.849888 4.683970 2.427687 3.382597 4.500994 5.855712 5.258264 7.507026 1.097922 3.776585 8.091314 7.847336 7.850459 1.818293 0.000000 6.395336 4.677309 5.074518 2.116568 2.734104 4.750265 3.153731 2.778393 4.132511 5.209053 4.059762 6.426832 1.102412 4.287129 7.148182 6.800614 6.568822 1.776179 1.818300 0.000000 4.912804 7.262062 5.735022 3.282751 5.161102 2.126652 2.069846 3.840730 3.297462 4.584464 6.023479 7.052927 4.491341 1.090670 7.015987 7.672125 7.667544 5.161356 4.402166 5.161667 0.000000 1.1816197 0.6104589 0.4045690 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= 150 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4518 LenP2D= 15858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.66D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -693.879911710374 -693.839928726553 0.039982983821 -693.932870221913 -0.092941495360 -691.210306353654 2.722563868259 -694.155230545763 -2.944924192109 -694.065850078047 0.089380467716 -694.178510667718 -0.112660589670 -694.237513364523 -0.059002696805 -694.239466714363 -0.001953349841 -694.240415464317 -0.000948749954 -694.240593461371 -0.000177997054 -694.240664299852 -0.000070838480 -694.240666671604 -0.000002371753 -694.240667708794 -0.000001037190 -694.240706031319 -0.000038322524 -694.240706024109 0.000000007209 -694.240706069602 -0.000000045492 -694.240706148575 -0.000000078974 -694.240706156994 -0.000000008418 -694.240706157411 -0.000000000418 -694.240706157431 -0.000000000019 -694.240706157419 0.000000000011 -694.240706157 22 6.922447070624e+02 -3.397386700997e+03 1.122840283418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38556558e+00 2.27909230e-01 -3.28905748e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.031371437 -0.046687209 0.000233540 -0.032465990 0.021519961 -0.000233302 -0.009320630 -0.018279371 -0.000330485 0.010425643 0.015170061 0.000085593 0.020240666 0.037692886 0.000056826 0.012372674 -0.041478545 -0.000393344 0.022690695 0.027013214 0.000601555 -0.034251726 -0.039481920 0.000140034 0.014528111 0.030796373 0.000335545 0.031563153 0.038323802 0.000063306 0.014898633 0.000540105 0.000195572 -0.012508302 0.007473807 0.000100182 0.002411056 0.016522290 0.001149974 0.005143475 -0.054304994 -0.000682583 0.005595381 -0.005292801 0.000051851 -0.004665311 0.002574944 -0.003187720 -0.004940617 0.002438342 0.003270393 -0.004440541 0.003854973 -0.003594872 0.001157791 -0.009169669 -0.000084142 -0.005611724 0.003282523 0.002084711 -0.001450998 0.007491229 0.000137365 0.054304994 0.018176451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -694.263065180208 -694.263072322072 -0.000007141864 -694.263071605441 0.000000716632 -694.263072400621 -0.000000795181 -694.263072429469 -0.000000028848 -694.263072432283 -0.000000002814 -694.263072432705 -0.000000000422 -694.263072432741 -0.000000000037 -694.263072432762 -0.000000000020 -694.263072432759 0.000000000002 -694.263072433 10 6.913175598260e+02 -3.373433352880e+03 1.111478507838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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1.00644 0.40612 0.24138 0.36177 1.13255 0.85914 0.97928 0.85367 1.19848 1.16529 1.00595 0.31880 0.31991 0.36952 1.15931 0.83092 0.83282 0.71866 0.97172 0.96173 1.11869 0.13636 0.06722 0.43736 1.15933 0.83087 0.84154 0.72180 0.96137 0.97251 1.09064 0.09642 0.09313 0.38388 1.15966 0.83036 0.87893 0.74468 0.92361 1.10990 0.92601 -0.08098 0.22683 0.30845 1.15987 0.83012 0.90340 0.76599 0.94426 1.16163 0.78636 -0.11225 0.24116 0.24844 1.16007 0.82997 0.91953 0.78992 1.08350 0.90426 0.83671 0.20354 -0.04094 0.26513 1.17433 0.81407 0.77593 0.24765 0.84056 0.93125 0.80606 -0.07389 0.08907 0.20184 1.17437 0.81389 0.77095 0.43648 0.92453 0.88441 0.76853 -0.02722 0.10066 0.21808 1.17449 0.81400 0.78897 0.22309 0.89061 0.84993 0.76309 0.09971 0.02882 0.16406 1.17449 0.81431 0.79265 0.22741 0.87824 0.83603 0.77869 0.11511 0.15640 0.17576 1.17424 0.81435 0.73614 0.70430 0.73452 0.99171 0.96625 0.06225 0.19370 0.22061 1.17425 0.81433 0.74299 0.69911 0.95609 0.76064 0.97727 0.18885 0.05975 0.20992 1.17439 0.81429 0.78719 0.45667 0.90018 0.89298 0.79141 0.18734 0.13647 0.20850 0.50423 0.22854 0.50732 0.23543 0.50735 0.23556 0.50394 0.22573 0.50676 0.23828 0.50393 0.22570 0.50933 0.21766 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N N N C C C C C C C H H H H H H H -0.205125 -0.202589 -0.234793 -0.151480 -0.027462 0.071026 0.048296 0.193129 -0.064698 0.203227 0.050892 -0.598041 -0.583207 -0.349419 0.267229 0.257255 0.257090 0.270334 0.254952 0.270376 0.273009 0.00000 1.59571603e+00 3.05851335e-01 1.76887985e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0559 0.7774 0.0045 4.1297 -72.0666 -97.3975 -77.9007 6.6137 0.0080 0.0099 10.3883 -14.9425 4.5542 6.6137 0.0080 0.0099 -9.5323 11.5868 0.3010 59.3112 -12.9421 0.0805 -3.1413 0.9771 0.1849 -0.0472 -2073.6601 -1244.1028 -85.7834 36.9259 -1.4257 27.9696 0.2127 -1.6612 0.1102 -532.0554 -369.9635 -193.1824 0.0560 -0.5096 -2.1304 0 -694.2630724 4.274E-9 7.558E-5 7.723462,-11.1094112,3.3859492,4.9171229,0.0059518,0.0073857 C01 [X(C7H7N5O2)] 1.595716 0.3058513 0.0017689 @ 0.000021774 -0.000052194 -0.000004629 0.000073325 -0.000093508 0.000016502 0.000053036 -0.000175052 0.000012236 -0.000092521 0.000016299 -0.000006731 -0.000112975 0.000132904 0.000011244 0.000045709 -0.000059963 -0.000026764 -0.000062405 -0.000156615 -0.000028489 0.000190181 -0.000217307 0.000004487 -0.000147193 0.000137836 -0.000014152 -0.000032280 0.000150002 0.000015212 -0.000022113 0.000137526 -0.000042061 -0.000040881 -0.000009179 0.000000057 0.000067519 0.000028552 0.000013776 0.000080035 0.000195523 0.000089282 0.000002211 0.000011197 0.000000879 0.000013850 -0.000010925 0.000006985 0.000016156 -0.000006056 -0.000010143 -0.000010130 0.000000239 0.000008623 -0.000028262 0.000002150 -0.000003554 -0.000009055 0.000004430 -0.000010298 -0.000005982 -0.000035861 -0.000032462 186.10719999999992 AuxInfo=1/0/N:12,13,14,9,8,10,11,6,7,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2,13.1,14.1/rA:21O1O1NNN2N2N2C3C3C3C3CCC3HHHHHHH/rB:;;;;;s4;s4s5;s6s8;s1s3s9;s2s3s5;s3;s4;s6s7;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000066541 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H7N5O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.10719999999992 0 1 AuxInfo=1/0/N:12,13,14,9,8,10,11,6,7,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2,13.1,14.1/rA:21O1O1NNN2N2N2C3C3C3C3CCC3HHHHHHH/rB:;;;;;s4;s4s5;s6s8;s1s3s9;s2s3s5;s3;s4;s6s7;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16106.inp" -scrdir="/scratch/" chk=000066541-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 000066541 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 2 0 0 0 0 0 0 0 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 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| 0.000244 0.000081 0.013635 0.003033 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.053774e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 876.3742002943 154 364 154 50 50 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 21 21 21 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 0 186.10719999999992 AuxInfo=1/0/N:12,13,14,9,8,10,11,6,7,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2,13.1,14.1/rA:21O1O1NNN2N2N2C3C3C3C3CCC3HHHHHHH/rB:;;;;;s4;s4s5;s6s8;s1s3s9;s2s3s5;s3;s4;s6s7;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.689983 0.000000 2.354807 2.335228 0.000000 4.845306 4.692472 4.141854 0.000000 4.213051 2.339328 2.457754 2.354797 0.000000 2.867323 5.469183 3.681050 2.781487 3.702220 0.000000 5.100163 5.933348 5.002036 1.368472 3.629523 2.442403 0.000000 3.702929 3.508245 2.729062 1.413830 1.323731 2.465554 2.453247 0.000000 2.434210 4.129998 2.443043 2.416339 2.496004 1.339579 2.780832 1.463076 0.000000 1.259228 3.662459 1.418254 3.784577 2.953970 2.462169 4.282587 2.526260 1.502059 0.000000 3.703485 1.256458 1.451890 3.644257 1.408986 4.213367 4.798680 2.346008 2.874640 2.555366 0.000000 2.815508 2.720629 1.482217 5.621668 3.781444 4.942105 6.468130 4.208014 3.819307 2.488334 2.488685 0.000000 6.170357 4.954462 5.067123 1.475003 2.777320 4.256015 2.422514 2.495710 3.790290 5.020517 4.185653 6.491679 0.000000 4.245615 6.181886 4.750839 2.309707 4.071551 1.383384 1.351811 2.750337 2.311675 3.709223 4.949781 6.123843 3.649418 0.000000 2.292960 3.799728 2.099697 6.098127 4.554922 4.893821 6.755562 4.714936 3.987854 2.498205 3.400788 1.099217 7.136077 6.194908 0.000000 3.579616 2.676454 2.125292 6.058909 4.084735 5.596076 6.980599 4.670634 4.442017 3.217045 2.755585 1.102035 6.808493 6.722789 1.810060 0.000000 3.570827 2.687853 2.125782 6.060275 4.089769 5.591229 6.979724 4.671929 4.439114 3.212155 2.762130 1.102138 6.812473 6.719422 1.809556 1.784492 0.000000 6.395652 4.678739 5.075117 2.116634 2.735242 4.750212 3.153353 2.778939 4.132785 5.209452 4.060905 6.427425 1.102417 4.286732 7.146781 6.565182 6.807470 0.000000 6.931599 6.052149 6.056753 2.086341 3.849888 4.683970 2.427687 3.382597 4.500994 5.855712 5.258264 7.507027 1.097923 3.776585 8.091314 7.847336 7.850459 1.818294 0.000000 6.395336 4.677310 5.074518 2.116567 2.734104 4.750264 3.153730 2.778394 4.132511 5.209053 4.059762 6.426832 1.102412 4.287129 7.148181 6.800614 6.568822 1.776179 1.818299 0.000000 4.912804 7.262062 5.735022 3.282750 5.161102 2.126652 2.069846 3.840730 3.297463 4.584464 6.023479 7.052928 4.491340 1.090670 7.015987 7.672126 7.667544 5.161355 4.402166 5.161666 0.000000 C7H7N5O2 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 0 186.10719999999992 AuxInfo=1/0/N:12,13,14,9,8,10,11,6,7,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2,13.1,14.1/rA:21O1O1NNN2N2N2C3C3C3C3CCC3HHHHHHH/rB:;;;;;s4;s4s5;s6s8;s1s3s9;s2s3s5;s3;s4;s6s7;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 1.1816198 0.6104588 0.4045690 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= 4851 NPrTT= 25515 LenC2= 4518 LenP2D= 15858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.66D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -693.894471987786 -693.845378139419 0.049093848367 -694.009709941438 -0.164331802019 -690.877844901152 3.131865040286 -694.086447453376 -3.208602552224 -693.883186717904 0.203260735472 -694.226472342873 -0.343285624970 -694.251602501901 -0.025130159027 -694.259588988329 -0.007986486429 -694.262627615507 -0.003038627177 -694.262901233941 -0.000273618435 -694.262978149043 -0.000076915102 -694.262980253114 -0.000002104071 -694.263066160765 -0.000085907651 -694.263064161420 0.000001999345 -694.263066491145 -0.000002329725 -694.263066503457 -0.000000012312 -694.263066540052 -0.000000036595 -694.263066548034 -0.000000007981 -694.263066548429 -0.000000000396 -694.263066548448 -0.000000000019 -694.263066548465 -0.000000000017 -694.263066548 22 6.913175853192e+02 -3.373433420943e+03 1.111478568781e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 939524096 MDV= 868204177 LenX= 868204177 LenY= 868180020 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096375. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.88D-15 1.52D-09 XBig12= 7.67D+02 2.07D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.88D-15 1.52D-09 XBig12= 4.10D+02 5.44D+00. 63 vectors produced by pass 2 Test12= 7.88D-15 1.52D-09 XBig12= 1.35D+00 1.27D-01. 63 vectors produced by pass 3 Test12= 7.88D-15 1.52D-09 XBig12= 1.70D-03 4.00D-03. 56 vectors produced by pass 4 Test12= 7.88D-15 1.52D-09 XBig12= 5.48D-07 7.72D-05. 13 vectors produced by pass 5 Test12= 7.88D-15 1.52D-09 XBig12= 4.40D-11 8.69D-07. 2 vectors produced by pass 6 Test12= 7.88D-15 1.52D-09 XBig12= 1.07D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 323 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.280 -14.803 139.338 -0.029 -0.003 55.529 412.685 -71.507 370.908 -0.068 0.011 87.623 (Enter /mnt/data/applications/G09/g09/l716.exe) PT873S 2017-05-30T19:05:31.000+02:00 -18.76892 -18.76005 -14.14831 -14.10625 -14.07436 -14.06901 -14.02580 -10.04735 -10.03897 -10.03761 -10.01371 -10.01035 -9.96537 -9.93401 -1.03268 -0.99382 -0.97452 -0.91792 -0.90613 -0.86771 -0.81553 -0.73019 -0.70121 -0.66187 -0.64151 -0.60035 -0.55796 -0.54326 -0.54181 -0.48623 -0.47714 -0.44916 -0.44475 -0.42622 -0.40959 -0.40127 -0.38363 -0.38306 -0.38099 -0.37330 -0.36102 -0.33752 -0.33404 -0.32102 -0.28269 -0.25041 -0.24881 -0.24185 -0.23713 -0.22656 -0.16638 -0.10676 -0.05212 -0.02778 0.03579 0.06200 0.06808 0.07199 0.07354 0.09393 0.10945 0.12103 0.13928 0.14047 0.14184 0.15138 0.16352 0.16583 0.18581 0.18744 0.19782 0.20563 0.21094 0.21985 0.23055 0.24005 0.25041 0.26487 0.26995 0.27241 0.28140 0.29564 0.30621 0.31365 0.32718 0.33670 0.34948 0.35549 0.35655 0.37250 0.40278 0.43433 0.43737 0.44518 0.46536 0.48117 0.49545 0.49969 0.50394 0.52336 0.53711 0.53936 0.57445 0.58508 0.61687 0.64618 0.65793 0.67878 0.69131 0.71934 0.73265 0.75715 0.77088 0.77353 0.78686 0.79733 0.83359 0.86333 0.88372 0.90872 0.94031 0.95175 0.97972 0.98837 1.01655 1.04215 1.05592 1.06675 1.08570 1.11424 1.15543 1.17370 1.22642 1.30660 1.37700 1.40021 1.41378 1.48856 1.66470 1.68488 22.27522 22.39794 22.40862 22.50479 22.53494 22.55881 22.60822 31.36228 31.43193 31.45725 31.48465 31.52603 41.53017 41.53439 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 21 O O N N N N N C C C C C C C H H H H H H H -0.205125 -0.202602 -0.234906 -0.151454 -0.027507 0.070989 0.048272 0.193157 -0.064703 0.203257 0.050992 -0.597989 -0.583206 -0.349391 0.267219 0.257247 0.257082 0.270333 0.254953 0.270375 0.273008 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N N N N C C C C C C C -0.205125 -0.202602 -0.234906 -0.151454 -0.027507 0.070989 0.048272 0.193157 -0.064703 0.203257 0.050992 0.183558 0.212454 -0.076383 0.00000 1.60242967e+00 2.68457330e-01 -6.33470670e-04 1.77280126e+02 -1.48030682e+01 1.39338174e+02 -2.94876560e-02 -3.23171877e-03 5.55292139e+01 -8.6406 -6.7613 -0.0009 -0.0006 -0.0003 5.9060 50.7459 67.8352 89.2628 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 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