Gaussian 09 GINC-KIMIK2034 CBGUSER 000035141 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 137.5266 0 1 AuxInfo=1/0/N:7,8,9,5,6,1,4,2,3/E:(2,3)(8,9)/CRV:2.3,3.3,5.3,7.2,8.2,9.2/rA:15ClN2N2N2CC3CC3C3HHHHHH/rB:;;;s1;s2s3s5;s5;s2s4;s3s4;s5;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24069.inp" -scrdir="/scratch/" chk=000035141.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 000035141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 14 14 14 12 12 12 12 12 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 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 (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 1 2 2 3 3 4 4 5 5 5 7 7 7 8 9 5 6 8 6 9 8 9 6 7 10 11 12 13 14 15 1.796 1.3428 1.3427 1.3427 1.3427 1.3429 1.3428 1.4911 1.5341 1.0959 1.0952 1.0956 1.0959 1.0829 1.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 1 1 1 6 6 7 2 2 3 5 5 5 11 11 12 2 2 4 3 3 4 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 8 9 9 6 7 10 7 10 10 3 5 5 11 12 13 12 13 13 4 14 14 4 15 15 113.369 113.3718 113.3636 110.207 109.1514 105.4067 114.4283 109.2733 107.9633 126.631 116.6904 116.6786 110.9522 110.4829 111.7139 107.8965 108.0901 107.5522 126.6313 116.6739 116.6949 126.6333 116.6818 116.6849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 9 9 6 6 9 9 8 8 1 1 7 7 10 10 1 1 1 6 6 6 10 10 10 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 8 8 6 6 9 9 8 8 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 5 4 14 2 5 4 15 2 14 3 15 2 3 2 3 2 3 11 12 13 11 12 13 11 12 13 0.0138 179.9849 -0.0056 179.9977 -0.0219 -179.993 0.0236 179.9961 0.007 -179.9963 -0.0169 -179.9894 -64.2767 115.6973 59.1682 -120.8578 -179.6558 0.3183 -58.8506 -178.474 61.8384 177.139 57.5156 -62.172 55.2438 -64.3797 175.9327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 100 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 15 15 15 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= 2485 NPrTT= 12452 LenC2= 2372 LenP2D= 8511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.96D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00318 0.02390 0.02449 0.02450 0.02452 0.02824 0.03185 0.05538 0.05639 0.05754 0.05961 0.10358 0.14792 0.16000 0.16041 0.16076 0.16156 0.16387 0.18178 0.22865 0.23149 0.24104 0.25722 0.28885 0.29720 0.34138 0.34193 0.34254 0.34406 0.34564 0.35642 0.36095 0.51515 0.51820 0.54487 0.56598 0.56698 0.58269 RFO step: Lambda=-6.01137014D-07. 1 2 0.00130116 0.00000098 0.00000246 0.00000233 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.63399 2.59296 2.57624 2.59447 2.58194 2.58769 2.58392 2.85479 2.87983 2.07676 2.08256 2.09247 2.08056 2.06747 2.06734 2.00966 2.00789 1.99274 1.83913 1.90181 1.80012 2.01359 1.90535 1.98571 2.17004 2.06927 2.04385 1.92590 1.91108 1.93242 1.89155 1.91334 1.88870 2.19288 2.04805 2.04225 2.19276 2.04585 2.04458 -0.02643 3.10904 0.00546 -3.13711 0.02443 -3.11112 -0.00110 3.14101 0.01465 -3.12596 -0.01699 3.12409 -1.45442 1.68149 0.64394 -2.50334 2.90555 -0.24173 -1.00191 -3.08251 1.11958 -3.06565 1.13693 -0.94417 0.99576 -1.08485 3.11724 -0.00016 0.00003 0.00012 0.00018 -0.00004 0.00003 0.00019 0.00015 0.00004 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00008 -0.00008 -0.00010 0.00009 0.00000 -0.00005 -0.00017 -0.00002 0.00015 0.00007 0.00008 -0.00015 0.00003 -0.00005 -0.00010 0.00002 0.00003 0.00007 0.00009 -0.00006 -0.00004 0.00009 -0.00004 -0.00006 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00005 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00003 -0.00111 0.00005 0.00021 0.00029 0.00001 0.00004 0.00027 0.00010 0.00022 -0.00012 -0.00003 0.00000 0.00003 0.00001 -0.00001 -0.00032 -0.00026 -0.00026 0.00048 0.00027 0.00032 -0.00082 -0.00087 0.00077 0.00028 -0.00016 -0.00014 0.00022 -0.00033 -0.00046 0.00011 0.00007 0.00040 0.00031 -0.00029 -0.00002 0.00023 -0.00002 -0.00021 -0.00066 0.00085 0.00033 0.00020 0.00052 -0.00097 -0.00002 0.00006 0.00008 0.00022 -0.00025 -0.00033 -0.00190 -0.00051 -0.00171 -0.00032 -0.00212 -0.00073 -0.00024 -0.00029 -0.00031 -0.00052 -0.00058 -0.00059 0.00078 0.00072 0.00071 -0.00057 0.00000 0.00019 0.00017 -0.00013 -0.00008 0.00021 0.00062 0.00007 0.00020 0.00004 -0.00008 -0.00010 0.00000 0.00000 0.00003 -0.00001 -0.00016 0.00033 -0.00010 -0.00021 -0.00028 0.00027 0.00002 -0.00008 0.00062 -0.00054 -0.00001 0.00003 -0.00027 0.00010 0.00012 0.00004 0.00007 -0.00002 -0.00005 0.00015 -0.00004 -0.00011 0.00021 -0.00030 0.00007 0.00001 -0.00026 0.00023 0.00005 0.00033 -0.00025 -0.00019 0.00018 -0.00009 -0.00004 -0.00050 -0.00010 -0.00057 -0.00007 -0.00053 0.00060 0.00047 0.00057 0.00044 0.00030 0.00040 0.00029 0.00016 0.00026 -0.00168 0.00005 0.00040 0.00046 -0.00013 -0.00003 0.00048 0.00072 0.00029 0.00008 0.00002 -0.00008 -0.00007 0.00000 -0.00001 -0.00029 -0.00027 -0.00042 0.00081 0.00017 0.00011 -0.00111 -0.00061 0.00079 0.00020 0.00047 -0.00067 0.00021 -0.00030 -0.00072 0.00021 0.00018 0.00044 0.00038 -0.00031 -0.00007 0.00039 -0.00006 -0.00032 -0.00045 0.00055 0.00041 0.00020 0.00025 -0.00074 0.00003 0.00039 -0.00017 0.00003 -0.00006 -0.00042 -0.00194 -0.00101 -0.00181 -0.00088 -0.00219 -0.00126 0.00037 0.00017 0.00026 -0.00008 -0.00027 -0.00019 0.00107 0.00088 0.00096 3.63232 2.59301 2.57663 2.59492 2.58181 2.58766 2.58440 2.85551 2.88013 2.07684 2.08258 2.09239 2.08048 2.06747 2.06733 2.00938 2.00762 1.99233 1.83994 1.90198 1.80023 2.01249 1.90475 1.98649 2.17025 2.06974 2.04319 1.92611 1.91079 1.93169 1.89176 1.91353 1.88914 2.19326 2.04774 2.04218 2.19314 2.04579 2.04426 -0.02688 3.10959 0.00586 -3.13691 0.02468 -3.11186 -0.00107 3.14140 0.01448 -3.12593 -0.01705 3.12367 -1.45635 1.68048 0.64213 -2.50422 2.90336 -0.24299 -1.00154 -3.08234 1.11983 -3.06573 1.13666 -0.94436 0.99683 -1.08397 3.11821 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000068 0.004671 0.001301 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.375608e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 3 4 4 5 5 5 7 7 7 8 9 5 6 8 6 9 8 9 6 7 10 11 12 13 14 15 1.923 1.3721 1.3633 1.3729 1.3663 1.3693 1.3673 1.5107 1.5239 1.099 1.102 1.1073 1.101 1.0941 1.094 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 6 6 8 1 1 1 6 6 7 2 2 3 5 5 5 11 11 12 2 2 4 3 3 4 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 8 9 9 6 7 10 7 10 10 3 5 5 11 12 13 12 13 13 4 14 14 4 15 15 115.1452 115.0438 114.1759 105.3743 108.9655 103.1391 115.3704 109.1686 113.7726 124.3343 118.5607 117.1041 110.346 109.4971 110.7194 108.3777 109.6265 108.2143 125.643 117.3446 117.0124 125.6357 117.2187 117.1457 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 8 8 6 6 9 9 6 6 9 9 8 8 1 1 7 7 10 10 1 1 1 6 6 6 10 10 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 8 8 6 6 9 9 8 8 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 5 4 14 2 5 4 15 2 14 3 15 2 3 2 3 2 3 11 12 13 11 12 13 11 12 -1.5144 178.1348 0.3128 -179.7434 1.3995 -178.2543 -0.0631 179.9665 0.8396 -179.1043 -0.9733 178.9972 -83.332 96.3425 36.8948 -143.4306 166.4755 -13.8499 -57.4052 -176.6149 64.147 -175.6491 65.1412 -54.0969 57.0526 -62.1571 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.5266 AuxInfo=1/0/N:7,8,9,5,6,1,4,2,3/E:(2,3)(8,9)/CRV:2.3,3.3,5.3,7.2,8.2,9.2/rA:15ClN2N2N2CC3CC3C3HHHHHH/rB:;;;s1;s2s3s5;s5;s2s4;s3s4;s5;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 3.145413 0.000000 3.660783 2.399464 0.000000 5.080081 2.399592 2.399492 0.000000 1.796019 2.413475 2.413285 4.172137 0.000000 2.701653 1.342766 1.342721 2.681082 1.491054 0.000000 2.717868 3.019565 3.543042 5.005609 1.534062 2.543323 0.000000 4.347455 1.342739 2.681000 1.342889 3.613251 2.244166 4.261632 0.000000 4.709744 2.681035 1.342728 1.342764 3.613139 2.244156 4.623228 2.244219 0.000000 2.339310 3.320054 2.461200 4.650282 1.095862 2.121989 2.142709 4.366038 3.797147 0.000000 2.907615 4.034741 4.397896 6.047290 2.180488 3.482290 1.095244 5.313998 5.576953 2.457930 0.000000 3.700840 3.336227 3.524027 4.956712 2.174808 2.796635 1.095553 4.380037 4.515420 2.510291 1.771228 0.000000 2.946009 2.811020 4.054488 5.028930 2.190479 2.850076 1.095863 4.049739 4.938086 3.070407 1.773655 1.767845 0.000000 5.019550 2.069083 3.763901 2.069446 4.477890 3.227656 4.949903 1.082901 3.227851 5.328241 5.992211 5.098300 4.523210 0.000000 5.587523 3.763998 2.069211 2.069277 4.477842 3.227744 5.513751 3.227867 1.082963 4.457091 6.416095 5.310908 5.926148 4.120066 0.000000 2.9423519 0.8778639 0.8661416 -10.00111 -10.00025 -9.97033 -9.90419 -9.17643 -7.00218 -6.98835 -6.98787 -0.99630 -0.87732 -0.87249 -0.80523 -0.69551 -0.65785 -0.64942 -0.57024 -0.53658 -0.49336 -0.44841 -0.42949 -0.41685 -0.40272 -0.38480 -0.34966 -0.33966 -0.32854 -0.32729 -0.31787 -0.26452 -0.25714 -0.23976 -0.23917 -0.11273 -0.10852 0.00094 0.04237 0.09542 0.10641 0.12435 0.12825 0.13932 0.14483 0.15882 0.17171 0.17549 0.18782 0.20923 0.22191 0.24333 0.24939 0.25716 0.27521 0.28316 0.30332 0.31120 0.33827 0.35039 0.36706 0.37587 0.39338 0.42538 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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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74382 1.22404 0.97396 1.01181 1.08307 0.92970 1.79841 1.80040 1.78955 0.22783 0.22756 0.22845 0.86650 0.89335 0.75530 0.87694 0.89408 0.66936 1.15979 0.83018 0.90126 0.72115 1.03641 1.07183 0.82615 0.03682 0.11639 0.26569 1.15980 0.83019 0.90214 0.71866 0.97230 1.13331 0.82799 -0.06341 0.24297 0.27011 1.15981 0.83026 0.90457 0.70667 1.16037 0.94826 0.82136 0.26114 -0.11246 0.28164 1.17434 0.81394 0.72235 0.81241 0.86392 0.95329 0.79805 0.10468 0.22169 0.04643 1.17441 0.81403 0.78978 0.27956 0.94512 0.87680 0.73719 -0.13134 0.12395 0.23025 1.17422 0.81435 0.72781 0.66725 0.91762 0.93895 0.86568 0.20615 0.21687 0.12002 1.17442 0.81412 0.79366 0.43944 0.88193 0.97921 0.72063 0.17830 0.16810 0.17733 1.17443 0.81412 0.79275 0.44204 0.91591 0.94361 0.72062 0.18258 0.16679 0.17843 0.51190 0.17917 0.51130 0.24074 0.51178 0.26699 0.50833 0.23246 0.51970 0.21288 0.51976 0.21129 -0.3026 0.5077 -1.7427 1.8402 -62.2948 -59.7595 -59.4153 1.0255 -4.0965 0.0255 -1.8049 0.7304 1.0745 1.0255 -4.0965 0.0255 -40.6912 -2.5397 -23.0763 -31.0845 11.8063 -16.7001 -20.8434 0.9260 -7.1804 -0.8842 -1394.4769 -288.3441 -290.1286 -11.2549 -72.9609 22.8957 6.2602 -49.9126 0.0303 -233.6572 -269.1184 -99.3147 1.5968 -17.5837 0.6564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.5266 AuxInfo=1/0/N:7,8,9,5,6,1,4,2,3/E:(2,3)(8,9)/CRV:2.3,3.3,5.3,7.2,8.2,9.2/rA:15ClN2N2N2CC3CC3C3HHHHHH/rB:;;;s1;s2s3s5;s5;s2s4;s3s4;s5;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 3.396377 0.000000 3.526191 2.427502 0.000000 5.090343 2.430917 2.431743 0.000000 1.923027 2.479308 2.461109 4.257607 0.000000 2.742376 1.372136 1.372933 2.747338 1.510688 0.000000 2.815191 2.940172 3.724558 5.118993 1.523943 2.564648 0.000000 4.513038 1.363285 2.727804 1.369346 3.702048 2.308896 4.268939 0.000000 4.609295 2.727385 1.366302 1.367350 3.692677 2.310813 4.815331 2.297471 0.000000 2.422101 3.369129 2.518522 4.730128 1.098972 2.140134 2.209154 4.443773 3.876085 0.000000 2.960067 3.980288 4.567350 6.155524 2.169044 3.502648 1.102045 5.327939 5.758395 2.543977 0.000000 3.811779 3.213964 3.853933 5.164813 2.162147 2.865384 1.107287 4.395736 4.859303 2.565091 1.791660 0.000000 3.029563 2.649254 4.131245 5.040057 2.172965 2.798656 1.100984 3.962739 5.022828 3.113774 1.800487 1.788956 0.000000 5.269679 2.103742 3.821840 2.105452 4.578500 3.301263 4.914325 1.094056 3.290007 5.413774 5.965927 5.027856 4.398049 0.000000 5.418272 3.821341 2.104978 2.105102 4.562701 3.302393 5.760386 3.291185 1.093991 4.546418 6.653438 5.751497 6.058184 4.192060 0.000000 2.7129295 0.8830711 0.8235078 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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2485 NPrTT= 12452 LenC2= 2369 LenP2D= 8448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -817.740131828666 -817.762105598457 -0.021973769791 -817.847540535227 -0.085434936770 -817.850794068033 -0.003253532806 -817.859092013557 -0.008297945524 -817.859199862707 -0.000107849150 -817.859223139588 -0.000023276881 -817.859228322527 -0.000005182938 -817.859343219991 -0.000114897464 -817.859343313122 -0.000000093131 -817.859343295053 0.000000018068 -817.859343347083 -0.000000052029 -817.859343348462 -0.000000001380 -817.859343348734 -0.000000000271 -817.859343348757 -0.000000000023 -817.859343348751 0.000000000006 -817.859343349 16 8.156675091964e+02 -2.923028303851e+03 7.912498481030e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19636805. IVT= 56200 IEndB= 56200 NGot= 939524096 MDV= 920829332 LenX= 920829332 LenY= 920816791 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19033058e-01 1.99745844e-01 -6.85649762e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 7 7 7 6 6 6 6 6 1 1 1 1 1 1 0.014829484 -0.014795015 0.032374527 0.001132102 -0.014979653 -0.002233469 0.001225314 0.016011270 0.000030111 -0.017642438 -0.001200039 0.001219160 0.009913994 0.019571891 -0.029929562 0.034414373 0.003002941 -0.000205137 -0.003248273 -0.004771475 -0.001636892 -0.006893696 -0.028990209 -0.001011471 -0.019852004 0.022423465 0.001240615 -0.003934666 0.003581579 0.001469302 0.004301449 0.002513415 0.002133785 -0.003318594 0.003975406 -0.005312877 -0.001911981 -0.004788710 0.001782451 -0.003361863 -0.008019629 -0.000310700 -0.005653201 0.006464761 0.000390157 0.034414373 0.012452443 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -817.869939238809 -817.870195814752 -0.000256575943 -817.870197460134 -0.000001645383 -817.870199133440 -0.000001673306 -817.870199997373 -0.000000863933 -817.870205624001 -0.000005626628 -817.870205736452 -0.000000112451 -817.870205699109 0.000000037344 -817.870205745345 -0.000000046237 -817.870205746361 -0.000000001016 -817.870205746443 -0.000000000081 -817.870205746429 0.000000000014 -817.870205746445 -0.000000000016 -817.870205746 13 8.150032397017e+02 -2.903067320292e+03 7.817705566538e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19635917. IVT= 56200 IEndB= 56200 NGot= 939524096 MDV= 920829332 LenX= 920829332 LenY= 920816791 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.693875 -14.045755 -14.045442 -14.044585 -10.018790 -10.005767 -10.005620 -9.983745 -9.908478 -9.172335 -6.998286 -6.984628 -6.984159 -0.975159 -0.862641 -0.857531 -0.781718 -0.695072 -0.651850 -0.644001 -0.569948 -0.525784 -0.489830 -0.438753 -0.427398 -0.412662 -0.402986 -0.377814 -0.345082 -0.343971 -0.328195 -0.322514 -0.310274 -0.262233 -0.258517 -0.238663 -0.237011 -0.122999 -0.112931 -0.033590 0.031195 0.088427 0.102322 0.115185 0.119423 0.131490 0.146542 0.157110 0.163896 0.174860 0.182257 0.202436 0.222287 0.239346 0.241639 0.249851 0.271442 0.279407 0.304326 0.309156 0.323467 0.340067 0.351680 0.370677 0.393491 0.412287 0.418614 0.451728 0.462379 0.513631 0.527701 0.538615 0.561078 0.597002 0.618106 0.627518 0.651923 0.674436 0.711310 0.725201 0.761945 0.770948 0.783712 0.804225 0.886554 0.908071 0.963611 1.030794 1.071827 1.082964 1.099794 1.164421 1.185412 1.219024 1.303355 1.338894 1.421776 5.901958 5.906596 5.927813 8.671096 22.389508 22.414678 22.423421 22.552725 22.615011 31.431127 31.436225 31.504807 217.543531 137.017115 22.045111 22.045021 22.045949 15.955684 15.955176 15.955253 15.958050 15.956388 21.398594 20.479799 20.497434 20.498157 1.797141 2.065168 2.120508 2.205959 2.393119 1.718674 1.730342 1.595641 1.658385 1.310263 1.254627 1.259362 1.374906 1.337892 1.392616 1.250219 1.492639 1.939861 1.479258 1.703759 2.352996 2.336122 1.972930 1.951502 1.992822 1.776398 2.313957 2.214746 1.360565 1.333074 1.709834 1.503876 1.659561 1.206121 1.155832 1.154462 1.241197 1.198859 1.440330 1.297267 1.979743 1.657512 1.605835 1.384790 1.824134 1.291924 1.662649 1.542451 1.979285 1.839115 2.015799 1.752481 2.823499 2.457057 3.582923 2.077098 2.719514 3.332136 2.115027 2.057053 2.803398 1.956640 2.143148 2.379305 2.202329 3.088335 3.057977 2.768267 2.449201 2.626867 2.391975 2.745535 2.616125 2.985865 3.090853 3.054781 2.584286 2.781248 2.692688 2.726933 2.899012 3.732264 3.649987 4.128527 16.519560 16.521105 16.572242 34.757391 57.408682 57.399918 57.400068 57.401588 57.376803 80.073858 80.073777 80.069697 561.727835 8.150032397017D+02 PT467.500S Mon May 8 12:10:51 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N N N C C C C C H H H H H H 0.005869 0.034320 0.005940 0.038362 -0.511106 0.160256 -0.648906 -0.327151 -0.331286 0.308931 0.247958 0.221232 0.259217 0.267420 0.268945 0.00000 -10.00577 -10.00562 -9.98375 -9.90848 -9.17233 -6.99829 -6.98463 -6.98416 -0.97516 -0.86264 -0.85753 -0.78172 -0.69507 -0.65185 -0.64400 -0.56995 -0.52578 -0.48983 -0.43875 -0.42740 -0.41266 -0.40299 -0.37781 -0.34508 -0.34397 -0.32820 -0.32251 -0.31027 -0.26223 -0.25852 -0.23866 -0.23701 -0.12300 -0.11293 -0.03359 0.03120 0.08843 0.10232 0.11519 0.11942 0.13149 0.14654 0.15711 0.16390 0.17486 0.18226 0.20244 0.22229 0.23935 0.24164 0.24985 0.27144 0.27941 0.30433 0.30916 0.32347 0.34007 0.35168 0.37068 0.39349 0.41229 0.41861 0.45173 0.46238 0.51363 0.52770 0.53862 0.56108 0.59700 0.61811 0.62752 0.65192 0.67444 0.71131 0.72520 0.76194 0.77095 0.78371 0.80423 0.88655 0.90807 0.96361 1.03079 1.07183 1.08296 1.09979 1.16442 1.18541 1.21902 1.30335 1.33889 1.42178 5.90196 5.90660 5.92781 8.67110 22.38951 22.41468 22.42342 22.55272 22.61501 31.43113 31.43622 31.50481 217.54353 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 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1.06256 1.24455 0.57412 0.12333 0.63658 0.13114 -0.05761 1.63245 0.12492 0.36579 -0.22994 -0.34445 -0.92114 0.00415 -1.00333 0.19111 0.30907 0.59041 -0.57674 -0.07103 -1.76797 1.22276 0.45432 -0.05536 -0.20232 0.52472 -0.45923 2.02951 0.64974 -0.12229 2.69836 -0.96786 -0.74443 0.80179 -1.89574 1.17749 -0.05004 -0.00984 0.04629 -0.12000 -0.09819 -0.04003 -0.04238 -0.00631 0.00568 -0.07682 -0.00632 0.06344 -0.02420 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74385 1.22401 0.97430 1.01203 1.08426 0.93391 1.79911 1.80184 1.78601 0.22823 0.22781 0.22927 0.86977 0.90732 0.70315 0.92286 0.95377 0.65281 1.15983 0.83020 0.89885 0.74416 1.02339 1.04787 0.83848 0.05854 0.13145 0.27664 1.15985 0.83018 0.90097 0.74405 0.95531 1.12265 0.82585 -0.05713 0.26524 0.26716 1.15988 0.83024 0.90504 0.73265 1.14530 0.93302 0.81982 0.27123 -0.07748 0.27114 1.17451 0.81392 0.72929 0.80504 0.84950 0.96225 0.73017 0.08685 0.21249 0.07133 1.17451 0.81408 0.78919 0.31606 0.92582 0.85256 0.73675 -0.11716 0.10975 0.22294 1.17422 0.81437 0.72692 0.67693 0.91532 0.93002 0.87472 0.19449 0.19610 0.13251 1.17450 0.81416 0.79370 0.45613 0.86222 0.95854 0.72433 0.16996 0.15606 0.18509 1.17451 0.81417 0.79342 0.45809 0.89915 0.91859 0.72618 0.17224 0.15674 0.18486 0.50872 0.18768 0.50784 0.24930 0.50543 0.27865 0.50460 0.22935 0.51297 0.22366 0.51299 0.22200 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N N N C C C C C H H H H H H -0.054304 -0.009409 -0.014136 0.009158 -0.435362 0.175503 -0.635601 -0.294711 -0.297944 0.303593 0.242861 0.215919 0.266047 0.263373 0.265013 0.00000 -1.09983301e-01 1.10690072e-01 -8.22072626e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2795 0.2813 -2.0895 2.1268 -61.9639 -59.2992 -59.9975 0.2854 -4.5671 -0.5960 -1.5437 1.1210 0.4227 0.2854 -4.5671 -0.5960 -38.4402 -16.3871 -24.7656 -29.9761 6.9333 -18.9503 -20.3373 -3.0716 -8.4789 -4.7214 -1411.5477 -288.3592 -318.7155 -46.5343 -71.6496 -2.5222 -28.4060 -46.0282 -34.8031 -236.5629 -277.3068 -106.9192 -4.0113 -17.7290 -8.7640 0 -817.8702057 4.311E-9 1.144E-4 -1.147675,0.8334188,0.3142563,0.2121935,-3.3955637,-0.4431163 C01[X(C5H6Cl1N3)] -0.1099833 0.1106901 -0.8220726 @ -0.000041013 0.000052914 -0.000145963 0.000138973 -0.000095222 -0.000098694 -0.000079755 0.000280589 0.000049012 -0.000239863 -0.000180198 -0.000009202 0.000259240 0.000130934 0.000153067 -0.000119218 -0.000324350 -0.000018922 0.000016539 -0.000144980 -0.000101968 -0.000057917 0.000103969 0.000028611 0.000213284 0.000074072 -0.000008585 -0.000070857 0.000031065 0.000073462 0.000009506 0.000004820 0.000007593 -0.000007283 0.000046520 0.000036867 -0.000029013 0.000036914 0.000059664 0.000014216 -0.000000490 -0.000011391 -0.000006839 -0.000016555 -0.000013549 137.5266 AuxInfo=1/0/N:7,8,9,5,6,1,4,2,3/E:(2,3)(8,9)/CRV:2.3,3.3,5.3,7.2,8.2,9.2/rA:15ClN2N2N2CC3CC3C3HHHHHH/rB:;;;s1;s2s3s5;s5;s2s4;s3s4;s5;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000035141 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H6ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 137.5266 0 1 AuxInfo=1/0/N:7,8,9,5,6,1,4,2,3/E:(2,3)(8,9)/CRV:2.3,3.3,5.3,7.2,8.2,9.2/rA:15ClN2N2N2CC3CC3C3HHHHHH/rB:;;;s1;s2s3s5;s5;s2s4;s3s4;s5;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9650.inp" -scrdir="/scratch/" chk=000035141-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 000035141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 14 14 14 12 12 12 12 12 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 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 (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| 0.000288 0.000118 0.032374 0.010797 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.753002e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 488.4233545697 110 252 110 37 37 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.5266 AuxInfo=1/0/N:7,8,9,5,6,1,4,2,3/E:(2,3)(8,9)/CRV:2.3,3.3,5.3,7.2,8.2,9.2/rA:15ClN2N2N2CC3CC3C3HHHHHH/rB:;;;s1;s2s3s5;s5;s2s4;s3s4;s5;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 3.396377 0.000000 3.526191 2.427502 0.000000 5.090343 2.430917 2.431743 0.000000 1.923027 2.479308 2.461108 4.257607 0.000000 2.742376 1.372136 1.372933 2.747337 1.510688 0.000000 2.815190 2.940172 3.724557 5.118993 1.523942 2.564648 0.000000 4.513038 1.363286 2.727804 1.369346 3.702048 2.308895 4.268939 0.000000 4.609295 2.727386 1.366302 1.367350 3.692677 2.310813 4.815331 2.297471 0.000000 2.422100 3.369129 2.518522 4.730128 1.098972 2.140134 2.209154 4.443773 3.876085 0.000000 2.960066 3.980288 4.567349 6.155524 2.169044 3.502648 1.102044 5.327939 5.758395 2.543978 0.000000 3.811778 3.213964 3.853933 5.164814 2.162147 2.865385 1.107287 4.395737 4.859304 2.565091 1.791660 0.000000 3.029563 2.649254 4.131244 5.040057 2.172964 2.798656 1.100984 3.962739 5.022827 3.113774 1.800487 1.788956 0.000000 5.269678 2.103742 3.821840 2.105453 4.578500 3.301262 4.914325 1.094056 3.290007 5.413773 5.965926 5.027856 4.398049 0.000000 5.418271 3.821340 2.104978 2.105102 4.562700 3.302392 5.760386 3.291184 1.093991 4.546418 6.653438 5.751496 6.058183 4.192059 0.000000 C5H6ClN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.5266 AuxInfo=1/0/N:7,8,9,5,6,1,4,2,3/E:(2,3)(8,9)/CRV:2.3,3.3,5.3,7.2,8.2,9.2/rA:15ClN2N2N2CC3CC3C3HHHHHH/rB:;;;s1;s2s3s5;s5;s2s4;s3s4;s5;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;; 2.7129306 0.8830712 0.8235079 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= 2485 NPrTT= 12452 LenC2= 2369 LenP2D= 8448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -817.753906836954 -817.766242155800 -0.012335318845 -817.855619385516 -0.089377229716 -817.860913072190 -0.005293686674 -817.869790995367 -0.008877923177 -817.870106920500 -0.000315925133 -817.870130248566 -0.000023328066 -817.870141012410 -0.000010763844 -817.870220235890 -0.000079223480 -817.870220244428 -0.000000008538 -817.870220303772 -0.000000059344 -817.870220359330 -0.000000055557 -817.870220368183 -0.000000008853 -817.870220368288 -0.000000000105 -817.870220368298 -0.000000000010 -817.870220368297 0.000000000001 -817.870220368 16 8.150032090470e+02 -2.903067389540e+03 7.817706055548e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19636317. IVT= 56600 IEndB= 56600 NGot= 4160749568 MDV= 4142054404 LenX= 4142054404 LenY= 4142041863 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= 6105 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 4160749304 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19625919. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.63D-15 2.08D-09 XBig12= 1.80D+02 8.23D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.63D-15 2.08D-09 XBig12= 7.96D+01 1.96D+00. 45 vectors produced by pass 2 Test12= 5.63D-15 2.08D-09 XBig12= 5.88D-01 1.29D-01. 45 vectors produced by pass 3 Test12= 5.63D-15 2.08D-09 XBig12= 5.39D-04 4.46D-03. 34 vectors produced by pass 4 Test12= 5.63D-15 2.08D-09 XBig12= 1.50D-07 6.62D-05. 7 vectors produced by pass 5 Test12= 5.63D-15 2.08D-09 XBig12= 1.58D-11 6.78D-07. 2 vectors produced by pass 6 Test12= 5.63D-15 2.08D-09 XBig12= 1.52D-15 6.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 223 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.505 0.616 70.048 -0.027 -5.827 64.397 185.386 -2.817 133.110 -2.769 -22.271 125.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT230.400S Mon May 8 12:11:26 2017 -100.69386 -14.04576 -14.04545 -14.04459 -10.01880 -10.00577 -10.00563 -9.98374 -9.90848 -9.17232 -6.99828 -6.98461 -6.98415 -0.97516 -0.86264 -0.85753 -0.78172 -0.69507 -0.65185 -0.64400 -0.56995 -0.52579 -0.48983 -0.43876 -0.42740 -0.41266 -0.40299 -0.37781 -0.34508 -0.34397 -0.32820 -0.32252 -0.31027 -0.26223 -0.25851 -0.23867 -0.23701 -0.12300 -0.11294 -0.03359 0.03118 0.08843 0.10232 0.11518 0.11942 0.13149 0.14646 0.15710 0.16390 0.17483 0.18225 0.20244 0.22221 0.23935 0.24163 0.24985 0.27144 0.27939 0.30433 0.30916 0.32350 0.34004 0.35167 0.37069 0.39347 0.41228 0.41862 0.45169 0.46238 0.51363 0.52770 0.53862 0.56106 0.59699 0.61810 0.62752 0.65191 0.67445 0.71126 0.72517 0.76194 0.77094 0.78371 0.80423 0.88655 0.90807 0.96361 1.03076 1.07183 1.08296 1.09979 1.16442 1.18542 1.21903 1.30333 1.33881 1.42180 5.90190 5.90657 5.92785 8.67110 22.38951 22.41467 22.42341 22.55272 22.61501 31.43112 31.43622 31.50480 217.54354 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N N N C C C C C H H H H H H -0.054351 -0.009390 -0.014073 0.009219 -0.435316 0.175478 -0.635615 -0.294754 -0.298006 0.303576 0.242858 0.215920 0.266060 0.263377 0.265015 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl N N N C C C C C -0.054351 -0.009390 -0.014073 0.009219 -0.131740 0.175478 0.089223 -0.031377 -0.032991 0.00000 -1.85953986e-01 5.68559559e-01 5.85107300e-01 1.01504978e+02 6.15681050e-01 7.00483562e+01 -2.70596543e-02 -5.82676434e+00 6.43973874e+01 -7.8493 -4.2878 -0.0037 -0.0023 -0.0022 8.9106 44.7770 89.8060 204.6690 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 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 44.6362 89.7934 204.6643 223.9048 241.7322 282.1929 329.3229 426.2330 525.1006 595.4370 615.0233 668.7250 791.4687 830.8593 920.7412 934.4848 983.3442 990.5494 1042.1787 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