Gaussian 09 GINC-KIMIK2073 CBGUSER 000078642 EM64L-G09RevD.01 13-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 126.095 0 1 AuxInfo=1/0/N:6,7,8,5,10,9,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.2/rA:21NN2NC3C3CCC3C3C3HHHHHHHHHHH/rB:;;s1s2;s4;s1;s1;s5;s3s8;s2s9;s5;s6;s6;s6;s7;s7;s7;s8;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24317.inp" -scrdir="/scratch/" chk=000078642.chk nprocshared=4 mem=3GB #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 000078642 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 9 10 4 6 7 4 10 9 20 21 5 8 11 12 13 14 15 16 17 9 18 10 19 1.417 1.4461 1.4463 1.3519 1.3519 1.4044 1.0113 1.0112 1.3854 1.3905 1.0843 1.0961 1.0952 1.0961 1.0956 1.0954 1.0951 1.3904 1.0868 1.3856 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 4 9 9 20 1 1 2 4 4 8 1 1 1 12 12 13 1 1 1 15 15 16 5 5 9 3 3 8 2 2 9 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 6 7 7 10 20 21 21 2 5 5 8 11 11 12 13 14 13 14 14 15 16 17 16 17 17 9 18 18 8 10 10 9 19 19 120.2061 120.1923 119.5984 116.3643 120.1136 120.1031 119.7833 118.7058 117.2529 124.0413 117.912 123.5082 118.5717 111.0258 110.9399 111.7769 107.2421 106.3679 109.2834 110.8987 111.6728 110.5433 107.1544 108.6535 107.7766 119.7322 119.5098 120.7576 121.0257 121.0678 117.9066 124.0436 114.5865 121.3699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 4 4 4 7 7 7 4 4 4 6 6 6 10 10 4 4 20 20 21 21 1 1 2 2 4 4 11 11 5 5 18 18 3 3 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 4 4 10 10 9 9 9 9 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 2 5 2 5 12 13 14 12 13 14 15 16 17 15 16 17 1 5 9 19 8 10 8 10 8 11 8 11 9 18 9 18 3 10 3 10 2 19 2 19 149.9544 -29.9917 -30.6981 149.3558 -159.6142 81.2359 -41.0159 21.0344 -98.1155 139.6328 -48.0558 -167.4935 72.5221 131.2956 11.858 -108.1265 -179.9479 -0.0058 -0.015 -179.9903 -179.9593 0.0507 -0.0493 179.9608 179.9597 -1.0888 0.0168 178.9682 -0.0076 179.7743 -179.012 0.7699 179.9986 -0.0111 0.2195 -179.7902 -179.9862 -0.0126 0.0235 179.9971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 126 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= 3403 NPrTT= 17263 LenC2= 3256 LenP2D= 11702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.04D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00163 0.00376 0.01211 0.01452 0.01708 0.01805 0.02043 0.02208 0.02227 0.02248 0.02326 0.02444 0.02749 0.07192 0.07439 0.07654 0.07858 0.14936 0.15574 0.15834 0.15982 0.16003 0.16009 0.16042 0.16046 0.16396 0.16570 0.17960 0.22448 0.23351 0.23677 0.24709 0.25076 0.28151 0.33144 0.33976 0.34156 0.34242 0.34409 0.34826 0.35200 0.35349 0.35546 0.36826 0.38548 0.40329 0.43205 0.44555 0.44834 0.45646 0.45767 0.45807 0.47335 0.51067 0.54238 0.58827 RFO step: Lambda=-1.32763500D-09. 1 2 0.00009035 0.00000001 0.00000063 0.00000063 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.64716 2.76356 2.77374 2.59165 2.56430 2.64923 1.91804 1.91764 2.70664 2.65668 2.06518 2.08279 2.09674 2.10081 2.07928 2.09433 2.09746 2.69107 2.07348 2.68776 2.07675 2.09686 2.11371 2.06998 2.08431 2.10544 2.11122 2.06652 2.05453 2.12707 2.10158 2.08407 2.11541 2.08369 1.90166 1.95186 1.96423 1.87933 1.88132 1.88232 1.88324 1.93730 1.94693 1.90477 1.89925 1.89171 2.10131 2.08633 2.09554 2.13164 2.12383 2.02771 2.16734 2.01962 2.09623 3.13119 -0.01449 0.06870 -3.07699 3.08735 1.01189 -1.11023 -0.13138 -2.20684 1.95423 -0.09945 -2.18575 1.98578 3.12005 1.03375 -1.07790 3.12912 -0.00844 0.00048 3.14120 3.14139 0.00313 -0.00160 -3.13986 -3.12726 0.01877 0.01014 -3.12702 -0.00385 3.14119 3.13340 -0.00475 3.14114 -0.00361 -0.00392 3.13451 -3.13917 0.00333 0.00557 -3.13512 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00004 0.00001 0.00002 -0.00005 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00003 0.00003 0.00003 0.00006 0.00007 0.00006 -0.00015 -0.00011 -0.00011 -0.00018 -0.00014 -0.00014 0.00002 0.00000 -0.00001 -0.00001 0.00004 0.00004 0.00011 0.00010 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00008 0.00004 0.00003 0.00001 0.00002 -0.00002 -0.00004 -0.00004 0.00003 0.00002 0.00002 0.00008 0.00007 0.00007 -0.00001 0.00003 -0.00001 -0.00004 0.00016 0.00015 0.00031 0.00030 0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00004 0.00001 0.00001 -0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00003 0.00002 0.00005 0.00004 0.00006 0.00005 0.00004 0.00004 0.00003 0.00002 -0.00012 -0.00009 -0.00009 -0.00009 -0.00007 -0.00007 0.00002 0.00003 -0.00003 -0.00005 0.00021 0.00019 0.00042 0.00040 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00001 0.00002 0.00001 0.00004 0.00000 0.00002 2.64717 2.76356 2.77371 2.59167 2.56427 2.64923 1.91804 1.91764 2.70662 2.65670 2.06518 2.08279 2.09673 2.10081 2.07928 2.09435 2.09746 2.69105 2.07348 2.68779 2.07676 2.09687 2.11371 2.06997 2.08431 2.10543 2.11124 2.06651 2.05451 2.12709 2.10157 2.08408 2.11542 2.08368 1.90167 1.95187 1.96424 1.87934 1.88129 1.88232 1.88328 1.93732 1.94694 1.90473 1.89925 1.89169 2.10131 2.08632 2.09556 2.13168 2.12380 2.02770 2.16734 2.01964 2.09620 3.13122 -0.01448 0.06875 -3.07695 3.08741 1.01194 -1.11018 -0.13134 -2.20681 1.95425 -0.09956 -2.18584 1.98570 3.11996 1.03368 -1.07796 3.12914 -0.00841 0.00045 3.14115 3.14159 0.00331 -0.00118 -3.13946 -3.12725 0.01876 0.01013 -3.12705 -0.00387 3.14117 3.13339 -0.00475 3.14115 -0.00359 -0.00391 3.13454 -3.13916 0.00337 0.00556 -3.13510 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000626 0.000090 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.185144e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 9 10 4 6 7 4 10 9 20 21 5 8 11 12 13 14 15 16 17 9 18 10 19 1.4008 1.4624 1.4678 1.3714 1.357 1.4019 1.015 1.0148 1.4323 1.4059 1.0928 1.1022 1.1095 1.1117 1.1003 1.1083 1.1099 1.4241 1.0972 1.4223 1.099 -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 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 4 4 6 4 9 9 20 1 1 2 4 4 8 1 1 1 12 12 13 1 1 1 15 15 16 5 5 9 3 3 8 2 2 9 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 6 7 7 10 20 21 21 2 5 5 8 11 11 12 13 14 13 14 14 15 16 17 16 17 17 9 18 18 8 10 10 9 19 19 120.1414 121.1065 118.6008 119.4224 120.6329 120.9642 118.4028 117.716 121.8722 120.4114 119.4087 121.2043 119.3865 108.9571 111.8336 112.5422 107.6779 107.7914 107.849 107.9016 110.9993 111.5508 109.1353 108.819 108.3872 120.396 119.538 120.0657 122.1342 121.6862 116.1793 124.1794 115.7157 120.1049 -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 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 6 6 7 7 4 4 4 7 7 7 4 4 4 6 6 6 10 10 4 4 20 20 21 21 1 1 2 2 4 4 11 11 5 5 18 18 3 3 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 4 4 10 10 9 9 9 9 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 2 5 2 5 12 13 14 12 13 14 15 16 17 15 16 17 1 5 9 19 8 10 8 10 8 11 8 11 9 18 9 18 3 10 3 10 2 19 2 179.404 -0.8304 3.9361 -176.2983 176.8919 57.977 -63.6112 -7.5276 -126.4425 111.9693 -5.6979 -125.2343 113.7771 178.766 59.2296 -61.7591 179.2855 -0.4838 0.0275 179.9774 179.9881 0.1791 -0.0915 -179.9006 -179.1785 1.0753 0.5809 -179.1653 -0.2205 179.977 179.5304 -0.2721 179.9739 -0.2071 -0.2246 179.5943 -179.8613 0.1909 0.3189 -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 0 126.095 AuxInfo=1/0/N:6,7,8,5,10,9,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.2/rA:21NN2NC3C3CCC3C3C3HHHHHHHHHHH/rB:;;s1s2;s4;s1;s1;s5;s3s8;s2s9;s5;s6;s6;s6;s7;s7;s7;s8;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.382382 0.000000 5.549587 3.690151 0.000000 1.416994 1.351908 4.132627 0.000000 2.392756 2.417456 3.697815 1.385448 0.000000 1.446057 3.652248 6.394488 2.482087 2.852203 0.000000 1.446253 2.867766 6.405942 2.482086 3.667463 2.499730 0.000000 3.660982 2.795253 2.432729 2.378355 1.390501 4.219003 4.815169 0.000000 4.145503 2.417588 1.404355 2.728656 2.405056 5.020048 5.041131 1.390377 0.000000 3.599249 1.351888 2.429072 2.297492 2.728544 4.739443 4.193800 2.378301 1.385588 0.000000 2.656886 3.407289 4.563145 2.180310 1.084282 2.583001 4.003361 2.133377 3.378795 3.812662 0.000000 2.104694 4.382278 7.391972 3.377704 3.927971 1.096052 2.597593 5.287533 6.006587 5.579791 3.668458 0.000000 2.102967 4.240658 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0.05852 -0.11227 -0.03665 -0.00516 -0.07207 -0.00341 0.00927 0.00795 -0.03132 -0.00313 -0.00157 -0.00208 0.00140 0.05875 -0.04254 -0.00195 -0.00566 0.00308 -1.07032 -0.57646 -0.43859 -0.77090 -0.14911 1.15813 0.26485 -0.03299 0.48219 -0.12199 0.42708 0.40361 0.24224 -0.21328 0.02761 0.08971 -0.20894 -1.08265 0.09723 -0.13852 -0.67765 -0.10667 -0.01155 -0.11147 -0.27523 -0.06553 0.00040 0.31124 0.06816 -0.14715 -0.05543 0.10114 0.19758 -0.40449 0.03030 0.31904 0.26436 -0.13670 0.14957 0.07035 0.03995 0.05295 0.26560 0.13453 -0.15987 -0.36312 -0.38712 0.01893 -0.42770 -0.39083 2.33597 0.81017 0.63560 -0.64291 -0.24328 -0.90967 0.04134 0.44983 -0.86354 -0.21012 -0.55934 -0.32698 0.15393 -0.08273 -0.10242 0.47375 -0.16358 0.00919 -0.08282 -0.23223 -0.49396 -0.26047 -0.06278 -0.02050 -0.06442 0.00836 0.00498 -0.02161 -0.02392 -0.00863 -0.02698 -0.01323 0.01152 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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|20 H 1S|2S|21 H 1S|2S 1.15901 0.83129 0.80268 0.68183 0.93101 0.97350 1.21502 0.06646 0.07312 0.41170 1.15969 0.83037 0.88394 0.73173 0.98870 1.09658 0.86456 -0.02192 0.19464 0.28810 1.15900 0.83145 0.80666 0.75754 0.93997 0.98595 1.23611 0.19791 0.21249 0.57700 1.17432 0.81422 0.76861 0.25439 0.84507 0.91236 0.83124 -0.07220 0.09461 0.20232 1.17428 0.81410 0.75242 0.47755 0.93119 0.93564 0.79602 -0.00210 0.14372 0.25000 1.17423 0.81440 0.73447 0.69164 0.91509 0.85307 0.93659 0.20891 0.13165 0.20707 1.17422 0.81440 0.73611 0.67887 0.90205 0.85877 0.94317 0.17529 0.12738 0.22772 1.17430 0.81411 0.74921 0.50887 0.93666 0.92038 0.79495 0.09788 0.10535 0.24870 1.17432 0.81412 0.76584 0.26868 0.83314 0.95444 0.82011 -0.08555 -0.20281 0.17860 1.17426 0.81416 0.75537 0.49758 0.87819 0.94488 0.81689 0.22683 0.17574 0.24089 0.51969 0.23791 0.51608 0.25518 0.51997 0.26684 0.51591 0.24581 0.51602 0.25108 0.51691 0.27717 0.51603 0.23989 0.52042 0.25334 0.52237 0.24217 0.49763 0.20208 0.49817 0.20425 1.2940 -2.0004 0.3561 2.4089 -41.0317 -57.4041 -63.7699 1.5664 -0.1081 -0.0727 13.0369 -3.3355 -9.7014 1.5664 -0.1081 -0.0727 49.7919 -6.1946 -1.0350 16.1602 1.8766 -1.0778 -1.8678 1.4122 1.8157 -6.1677 -1354.7009 -434.0233 -105.9607 -3.7159 5.1334 2.9662 -10.0673 0.4264 1.5791 -307.5828 -323.6168 -92.7536 -8.2218 -0.6444 -0.0529 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.095 AuxInfo=1/0/N:6,7,8,5,10,9,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.2/rA:21NN2NC3C3CCC3C3C3HHHHHHHHHHH/rB:;;s1s2;s4;s1;s1;s5;s3s8;s2s9;s5;s6;s6;s6;s7;s7;s7;s8;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372792 0.000000 5.630545 3.727464 0.000000 1.400818 1.371441 4.231030 0.000000 2.476408 2.433311 3.749586 1.432293 0.000000 1.462413 3.719353 6.528778 2.481586 2.891896 0.000000 1.467801 2.798583 6.471877 2.498248 3.822229 2.519564 0.000000 3.744501 2.817189 2.473270 2.450591 1.405857 4.297408 4.947686 0.000000 4.229919 2.456180 1.401914 2.829767 2.455664 5.147875 5.119434 1.424050 0.000000 3.619356 1.356969 2.466377 2.355977 2.763612 4.837127 4.154485 2.416202 1.422302 0.000000 2.750064 3.425532 4.632211 2.206286 1.092848 2.569437 4.210745 2.162998 3.441568 3.856418 0.000000 2.097772 4.470227 7.546301 3.383159 3.974939 1.102164 2.539662 5.376843 6.152119 5.697152 3.658710 0.000000 2.139318 4.092083 6.500721 2.802429 2.844564 1.109545 3.308021 4.183175 5.174508 5.061276 2.317064 1.785654 0.000000 2.149662 4.124011 6.588180 2.852115 2.940176 1.111700 3.227932 4.283108 5.256538 5.114346 2.427165 1.788691 1.795303 0.000000 2.087579 2.255689 5.972487 2.536753 3.967911 3.422483 1.100308 4.847400 4.708767 3.535711 4.604303 3.606237 4.112558 4.073354 0.000000 2.132744 3.595710 7.226517 3.262228 4.505922 2.817648 1.108271 5.669699 5.881453 4.926226 4.786752 2.521302 3.401594 3.732558 1.799558 0.000000 2.140852 3.522138 7.124421 3.202902 4.434124 2.844902 1.109931 5.581119 5.785824 4.836698 4.725446 2.655758 3.837522 3.269293 1.797369 1.798958 0.000000 4.638789 3.914359 2.729801 3.445783 2.168255 4.946259 5.932329 1.097239 2.190315 3.423677 2.483061 6.046392 4.689329 4.800630 5.909812 6.622011 6.531267 0.000000 4.456730 2.084045 2.720714 3.325740 3.861764 5.775487 4.709896 3.425840 2.190594 1.098971 4.954426 6.554041 6.051889 6.093592 3.887250 5.445541 5.355686 4.355238 0.000000 6.179810 4.041300 1.014981 4.808635 4.561622 7.216256 6.839529 3.389259 2.108460 2.687381 5.515857 8.184441 7.254250 7.332715 6.196913 7.588960 7.486523 3.740031 2.512458 0.000000 6.242581 4.559865 1.014770 4.850894 4.097181 6.975105 7.219422 2.702411 2.111636 3.385712 4.811104 8.036622 6.848246 6.947060 6.815298 7.964141 7.860467 2.532648 3.731657 1.743501 0.000000 3.4377645 0.7909500 0.6484471 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= 120 120 120 120 120 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 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 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= 3403 NPrTT= 17263 LenC2= 3252 LenP2D= 11639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.19D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -436.817862565800 -436.879104530708 -0.061241964907 -436.983035595752 -0.103931065045 -436.984573416878 -0.001537821125 -436.989367098541 -0.004793681663 -436.989578873314 -0.000211774773 -436.989594384476 -0.000015511162 -436.989597696102 -0.000003311626 -436.989632435153 -0.000034739051 -436.989632467868 -0.000000032715 -436.989632532273 -0.000000064406 -436.989632589463 -0.000000057189 -436.989632594815 -0.000000005352 -436.989632595169 -0.000000000354 -436.989632595200 -0.000000000031 -436.989632595188 0.000000000012 -436.989632595 16 4.353957624361e+02 -2.050786821066e+03 6.617673647335e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29206857. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.09106092e-01 -7.87024984e-01 1.40096155e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.009277514 0.004292336 -0.003400425 -0.000923157 0.006866063 0.002250598 -0.004606932 0.000241083 -0.000137685 -0.050912918 0.006725290 -0.002609410 0.021244453 -0.022766871 0.001009542 -0.001873399 -0.002179900 0.001884280 -0.000652658 0.009116628 -0.003328115 -0.004291869 -0.021842588 0.002567838 0.037629067 -0.000784120 -0.000624437 -0.011990011 0.024204122 -0.002534270 -0.005971831 -0.002472440 0.001296218 -0.004577272 0.003661081 -0.000411184 -0.002925373 -0.012698466 0.005172238 0.004723225 -0.004107099 -0.003925665 0.003593071 0.004874570 0.005009892 -0.004656270 -0.004977326 -0.000004743 -0.000385486 0.010082962 -0.002623280 0.004467513 -0.005273576 0.001365704 0.006187540 0.006649320 -0.000882081 0.003243252 0.001641171 -0.000223825 0.003401541 -0.001252239 0.000148810 0.050912918 0.010743887 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -437.004295790521 -437.004312622536 -0.000016832015 -437.004312688656 -0.000000066120 -437.004312696376 -0.000000007720 -437.004312716473 -0.000000020097 -437.004312717300 -0.000000000827 -437.004312717348 -0.000000000048 -437.004312717361 -0.000000000013 -437.004312717361 0.000000000000 -437.004312717 9 4.348262165751e+02 -2.037706315860e+03 6.555847154726e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29205261. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 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 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 -14.002706 -13.996254 -13.971959 -9.948971 -9.934506 -9.919546 -9.912589 -9.902181 -9.900618 -9.893695 -0.869843 -0.830934 -0.806491 -0.703034 -0.665982 -0.644129 -0.592704 -0.559602 -0.523873 -0.473110 -0.466421 -0.447717 -0.418025 -0.401408 -0.390493 -0.378184 -0.356273 -0.346547 -0.341991 -0.335917 -0.325664 -0.321039 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1.611457 1.372243 1.196341 1.571039 1.434912 0.998595 1.234943 1.517684 1.343637 1.015179 1.059570 1.368684 1.442629 1.174740 1.301970 1.262624 1.522766 1.862279 1.690149 1.529023 1.733452 1.299878 1.424942 1.144505 1.236507 1.201668 1.845078 1.193026 1.458612 0.956024 1.062171 1.349091 1.209963 1.480020 1.461351 0.717983 1.346080 1.627126 1.315370 1.537179 1.157101 1.333404 1.965653 1.688986 1.398122 1.280431 1.832572 1.366633 1.416374 2.005590 1.629425 2.033531 2.350710 2.279925 2.569391 1.483340 2.485307 1.512626 2.485768 2.428193 1.980050 2.091859 2.281305 3.315674 2.688346 2.189277 1.855742 2.339939 2.207649 2.495145 2.426806 2.803130 2.754904 3.059850 3.065200 2.943767 2.905952 2.784399 2.722112 2.954691 2.511485 2.622719 2.681085 2.738711 2.590542 2.641638 2.550424 2.598429 2.752496 2.798013 3.095003 3.593806 3.510380 4.251575 57.408901 57.410127 57.391403 57.395464 57.398677 57.392684 57.386099 80.070921 80.069928 80.070156 4.348262165751D+02 PT1985.600S 2017-06-13T08:36:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N N C C C C C C C H H H H H H H H H H H -0.145624 -0.016389 -0.704088 0.175068 -0.272820 -0.667116 -0.638002 -0.350411 0.479100 -0.524799 0.242403 0.228745 0.213192 0.238282 0.232908 0.205918 0.244075 0.226243 0.235455 0.300289 0.297571 0.00000 -9.91955 -9.91259 -9.90218 -9.90062 -9.89369 -0.86984 -0.83093 -0.80649 -0.70303 -0.66598 -0.64413 -0.59270 -0.55960 -0.52387 -0.47311 -0.46642 -0.44772 -0.41802 -0.40141 -0.39049 -0.37818 -0.35627 -0.34655 -0.34199 -0.33592 -0.32566 -0.32104 -0.28472 -0.23233 -0.20156 -0.18734 -0.13460 -0.03745 0.00631 0.06322 0.09415 0.09782 0.10794 0.11134 0.11801 0.12174 0.14842 0.15422 0.15654 0.17046 0.17747 0.18412 0.20170 0.20971 0.22425 0.22668 0.23983 0.27103 0.28827 0.29356 0.30005 0.30559 0.31040 0.31866 0.33728 0.34627 0.34730 0.36286 0.37705 0.38351 0.39690 0.42425 0.43170 0.44023 0.44840 0.45985 0.47058 0.50067 0.52913 0.53662 0.56882 0.60089 0.63497 0.64736 0.66299 0.67615 0.71625 0.73378 0.77015 0.81013 0.84625 0.89902 0.91571 0.93127 0.94284 0.95780 0.98919 1.01098 1.03991 1.04667 1.09502 1.10539 1.11235 1.14453 1.18382 1.21153 1.23452 1.32831 1.36364 1.43499 1.47063 1.57683 22.32235 22.53467 22.55081 22.58287 22.59871 22.65237 22.75489 31.50169 31.53178 31.59917 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 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 -14.00271 -13.99625 -13.97196 -9.94897 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-0.10701 0.00299 0.02736 -0.07870 -0.00484 -0.00118 0.00021 0.00619 -0.03338 0.01779 0.00045 0.00007 -0.00344 0.07436 0.00145 0.00061 0.00052 -1.05680 0.11745 -0.31314 -0.98668 0.72838 0.23460 0.92475 -0.17553 0.18911 -0.42216 -0.51342 -0.04674 0.20757 -0.13271 0.06012 -0.37120 -0.12617 -0.84172 0.85792 0.36022 0.09639 0.18561 -0.03835 -0.02006 0.05969 -0.21208 0.01236 -0.38087 0.04276 0.06168 0.05985 0.09452 0.48826 -0.18425 -0.02773 -0.38867 -0.01790 -0.20852 0.08484 0.01424 0.01028 -0.09341 0.11126 0.03354 0.01064 -0.35209 -0.56481 0.05786 0.36428 0.90682 2.13536 -0.62477 -1.04207 -0.61803 -0.16459 -0.67267 -0.14832 -0.11206 -1.05954 -0.13669 -0.36727 0.11070 -0.33192 -0.09028 0.24319 -0.14558 -0.43044 0.17016 -0.22327 -0.05013 0.55744 -0.10148 -0.06559 -0.02304 -0.06524 -0.00104 -0.00547 -0.03239 -0.01593 0.00633 -0.02297 -0.00768 0.01148 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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|20 H 1S|2S|21 H 1S|2S 1.15907 0.83124 0.80776 0.69230 0.93511 0.93404 1.23101 0.06842 0.04040 0.43783 1.15965 0.83045 0.87800 0.72652 0.98602 1.08687 0.87870 0.03338 0.20497 0.30531 1.15900 0.83146 0.80628 0.75750 0.94072 0.97982 1.23942 0.19558 0.20933 0.57979 1.17436 0.81428 0.76875 0.25949 0.84276 0.89795 0.82147 -0.07620 0.07794 0.20363 1.17431 0.81418 0.74885 0.49670 0.91529 0.91396 0.80635 -0.01285 0.14189 0.27757 1.17425 0.81440 0.73231 0.70452 0.90390 0.84090 0.94299 0.20005 0.12231 0.22077 1.17425 0.81440 0.73143 0.70646 0.92255 0.83014 0.93567 0.19709 0.13935 0.20326 1.17435 0.81415 0.74799 0.52776 0.92296 0.90978 0.78946 0.09048 0.08828 0.25852 1.17437 0.81419 0.76170 0.30919 0.82465 0.94030 0.81310 -0.07752 -0.19245 0.19347 1.17432 0.81421 0.75388 0.51163 0.86724 0.93300 0.80942 0.21839 0.16093 0.25016 0.51705 0.25043 0.51307 0.25479 0.51133 0.25960 0.51064 0.26371 0.50294 0.20496 0.51274 0.27369 0.51224 0.27475 0.51568 0.26685 0.51713 0.26087 0.49595 0.20413 0.49639 0.20551 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N N C C C C C C C H H H H H H H H H H H -0.137171 -0.089883 -0.698898 0.215561 -0.276267 -0.656400 -0.654594 -0.323729 0.439006 -0.493185 0.232522 0.232144 0.229074 0.225651 0.292107 0.213571 0.213006 0.217472 0.221998 0.299914 0.298102 0.00000 3.85423044e-01 -6.83362778e-01 -1.00070008e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9796 -1.7369 -0.2544 2.0103 -39.8654 -56.3802 -64.9249 1.8406 0.9234 0.9700 13.8581 -2.6567 -11.2014 1.8406 0.9234 0.9700 53.8312 -2.5319 -8.5559 14.3471 1.5756 0.0258 -2.4637 2.3031 -2.9898 2.3823 -1393.0027 -455.1897 -89.5420 0.4240 -10.3634 4.2681 -18.3634 -21.3617 -23.7939 -315.0475 -330.3557 -97.9265 2.6451 -4.3517 -0.1330 0 -437.0043127 4.498E-9 5.677E-6 10.3031815,-1.9752178,-8.3279637,1.3684651,0.6865441,0.7211945 C01 [X(C7H11N3)] 0.385423 -0.6833628 -0.10007 @ -0.000001129 0.000003214 0.000002416 0.000011299 0.000007223 0.000004482 -0.000004315 0.000004859 0.000004097 -0.000003622 -0.000016444 -0.000003913 -0.000005300 0.000007429 -0.000001483 0.000002813 -0.000000662 0.000005964 0.000007402 -0.000011497 -0.000005171 0.000006233 0.000007782 0.000002769 0.000006900 -0.000007813 -0.000004096 -0.000018615 0.000005900 -0.000000135 0.000003431 -0.000000037 -0.000003997 0.000000796 -0.000005314 -0.000003204 0.000002351 -0.000002289 -0.000004894 -0.000000122 -0.000002599 -0.000003943 -0.000005569 -0.000000797 0.000006790 -0.000003627 -0.000002719 0.000006795 -0.000001748 -0.000002831 0.000005170 0.000001533 0.000002693 -0.000004394 0.000000247 0.000002490 0.000001237 -0.000000901 0.000004697 0.000003826 0.000001943 0.000006713 -0.000008316 126.095 AuxInfo=1/0/N:6,7,8,5,10,9,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.2/rA:21NN2NC3C3CCC3C3C3HHHHHHHHHHH/rB:;;s1s2;s4;s1;s1;s5;s3s8;s2s9;s5;s6;s6;s6;s7;s7;s7;s8;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000078642 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H11N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 126.095 0 1 AuxInfo=1/0/N:6,7,8,5,10,9,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.2/rA:21NN2NC3C3CCC3C3C3HHHHHHHHHHH/rB:;;s1s2;s4;s1;s1;s5;s3s8;s2s9;s5;s6;s6;s6;s7;s7;s7;s8;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25431.inp" -scrdir="/scratch/" chk=000078642-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078642 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000092 0.000024 0.118242 0.028258 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.557960e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 510.2910546709 122 284 122 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 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 0 126.095 AuxInfo=1/0/N:6,7,8,5,10,9,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.2/rA:21NN2NC3C3CCC3C3C3HHHHHHHHHHH/rB:;;s1s2;s4;s1;s1;s5;s3s8;s2s9;s5;s6;s6;s6;s7;s7;s7;s8;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372792 0.000000 5.630545 3.727465 0.000000 1.400817 1.371441 4.231030 0.000000 2.476407 2.433311 3.749587 1.432292 0.000000 1.462413 3.719353 6.528778 2.481586 2.891895 0.000000 1.467802 2.798583 6.471878 2.498248 3.822229 2.519564 0.000000 3.744501 2.817190 2.473270 2.450591 1.405858 4.297408 4.947687 0.000000 4.229919 2.456181 1.401914 2.829766 2.455664 5.147875 5.119434 1.424050 0.000000 3.619356 1.356969 2.466377 2.355977 2.763612 4.837127 4.154485 2.416202 1.422303 0.000000 2.750063 3.425532 4.632212 2.206285 1.092849 2.569436 4.210745 2.162999 3.441568 3.856418 0.000000 2.097772 4.470227 7.546301 3.383159 3.974939 1.102164 2.539662 5.376843 6.152119 5.697153 3.658709 0.000000 2.139318 4.092083 6.500722 2.802429 2.844564 1.109545 3.308021 4.183175 5.174508 5.061276 2.317065 1.785654 0.000000 2.149662 4.124011 6.588180 2.852114 2.940176 1.111700 3.227932 4.283108 5.256538 5.114346 2.427164 1.788691 1.795304 0.000000 2.087580 2.255688 5.972487 2.536754 3.967911 3.422483 1.100309 4.847400 4.708767 3.535711 4.604303 3.606237 4.112558 4.073354 0.000000 2.132745 3.595709 7.226518 3.262228 4.505921 2.817647 1.108271 5.669699 5.881453 4.926226 4.786751 2.521302 3.401593 3.732558 1.799559 0.000000 2.140853 3.522137 7.124422 3.202903 4.434124 2.844902 1.109930 5.581120 5.785825 4.836698 4.725446 2.655758 3.837522 3.269292 1.797369 1.798959 0.000000 4.638789 3.914359 2.729802 3.445783 2.168256 4.946258 5.932330 1.097239 2.190315 3.423677 2.483061 6.046392 4.689329 4.800629 5.909812 6.622010 6.531267 0.000000 4.456730 2.084044 2.720714 3.325740 3.861764 5.775486 4.709896 3.425839 2.190594 1.098970 4.954426 6.554041 6.051888 6.093591 3.887249 5.445541 5.355686 4.355238 0.000000 6.179810 4.041300 1.014981 4.808635 4.561622 7.216256 6.839529 3.389259 2.108460 2.687381 5.515857 8.184441 7.254251 7.332715 6.196913 7.588960 7.486524 3.740032 2.512459 0.000000 6.242581 4.559866 1.014771 4.850894 4.097182 6.975106 7.219422 2.702411 2.111637 3.385713 4.811105 8.036623 6.848247 6.947060 6.815298 7.964142 7.860468 2.532648 3.731658 1.743501 0.000000 C7H11N3 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 0 126.095 AuxInfo=1/0/N:6,7,8,5,10,9,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.2/rA:21NN2NC3C3CCC3C3C3HHHHHHHHHHH/rB:;;s1s2;s4;s1;s1;s5;s3s8;s2s9;s5;s6;s6;s6;s7;s7;s7;s8;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 3.4377645 0.7909499 0.6484471 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= 17263 LenC2= 3252 LenP2D= 11639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.19D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -436.842771482529 -436.896291901227 -0.053520418699 -436.992917863377 -0.096625962150 -436.994326060540 -0.001408197163 -437.003664206992 -0.009338146452 -437.004318300546 -0.000654093554 -437.004349266854 -0.000030966308 -437.004356515367 -0.000007248513 -437.004357499693 -0.000000984326 -437.004311514822 0.000045984870 -437.004311657584 -0.000000142761 -437.004311660209 -0.000000002626 -437.004311746184 -0.000000085975 -437.004311751392 -0.000000005207 -437.004311751488 -0.000000000096 -437.004311751597 -0.000000000109 -437.004311751606 -0.000000000009 -437.004311752 17 4.348261886285e+02 -2.037706295840e+03 6.555847407887e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29205465. IVT= 64912 IEndB= 64912 NGot= 402653184 MDV= 374437017 LenX= 374437017 LenY= 374421692 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= 7503 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= 402652848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29202131. 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= 7503 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= 4.77D-15 1.52D-09 XBig12= 3.68D+02 1.58D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.77D-15 1.52D-09 XBig12= 1.06D+02 2.97D+00. 63 vectors produced by pass 2 Test12= 4.77D-15 1.52D-09 XBig12= 4.99D-01 9.69D-02. 63 vectors produced by pass 3 Test12= 4.77D-15 1.52D-09 XBig12= 2.06D-04 1.86D-03. 36 vectors produced by pass 4 Test12= 4.77D-15 1.52D-09 XBig12= 1.80D-08 1.57D-05. 4 vectors produced by pass 5 Test12= 4.77D-15 1.52D-09 XBig12= 2.29D-12 2.64D-07. 2 vectors produced by pass 6 Test12= 4.77D-15 1.52D-09 XBig12= 5.87D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 294 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.029 -1.746 96.971 -0.296 0.296 50.982 291.601 -7.657 203.309 0.064 1.122 76.604 (Enter /mnt/data/applications/G09/g09/l716.exe) PT526.500S 2017-06-13T08:38:50.000+02:00 -14.00271 -13.99625 -13.97196 -9.94897 -9.93451 -9.91955 -9.91259 -9.90218 -9.90061 -9.89369 -0.86984 -0.83093 -0.80649 -0.70303 -0.66598 -0.64413 -0.59270 -0.55960 -0.52387 -0.47311 -0.46642 -0.44772 -0.41802 -0.40141 -0.39049 -0.37818 -0.35627 -0.34655 -0.34199 -0.33592 -0.32566 -0.32104 -0.28472 -0.23232 -0.20155 -0.18734 -0.13459 -0.03745 0.00631 0.06323 0.09415 0.09782 0.10793 0.11134 0.11801 0.12174 0.14842 0.15420 0.15652 0.17047 0.17747 0.18412 0.20171 0.20973 0.22425 0.22667 0.23985 0.27105 0.28827 0.29358 0.30005 0.30558 0.31038 0.31868 0.33726 0.34628 0.34732 0.36285 0.37704 0.38351 0.39689 0.42424 0.43169 0.44022 0.44839 0.45987 0.47058 0.50066 0.52912 0.53662 0.56881 0.60088 0.63493 0.64737 0.66296 0.67615 0.71628 0.73377 0.77015 0.81014 0.84625 0.89902 0.91572 0.93126 0.94284 0.95782 0.98922 1.01097 1.03991 1.04666 1.09502 1.10540 1.11235 1.14452 1.18382 1.21153 1.23454 1.32832 1.36366 1.43499 1.47061 1.57681 22.32235 22.53467 22.55081 22.58287 22.59871 22.65237 22.75489 31.50170 31.53178 31.59917 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 N N N C C C C C C C H H H H H H H H H H H -0.137200 -0.089870 -0.698915 0.215528 -0.276179 -0.656514 -0.654579 -0.323755 0.439057 -0.493167 0.232461 0.232167 0.229107 0.225685 0.292100 0.213576 0.213022 0.217471 0.221993 0.299911 0.298101 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N N C C C C C C C -0.137200 -0.089870 -0.100903 0.215528 -0.043718 0.030445 0.064119 -0.106284 0.439057 -0.271174 0.00000 3.77762908e-01 6.94207426e-01 3.10232800e-02 1.57029033e+02 -1.74567162e+00 9.69710266e+01 -2.96326959e-01 2.95566464e-01 5.09822287e+01 -13.3141 -8.9547 0.0005 0.0007 0.0009 12.4133 40.3475 81.2932 110.2450 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 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|A|A|A|A|A|A 40.1330 81.1133 110.2424 167.9730 203.4901 214.7768 227.5530 296.5541 340.9499 352.2015 360.9257 417.9606 476.7010 504.8395 512.2329 636.2001 696.0331 742.4650 796.3742 813.6787 879.2298 922.6514 955.3300 982.2179 1021.0737 1064.6978 1099.6614 1132.4768 1147.8537 1175.4566 1234.9944 1304.5418 1314.6011 1338.6198 1381.2485 1404.8992 1416.0446 1446.7183 1471.4198 1474.0689 1493.6684 1496.9619 1513.7590 1554.9820 1626.3791 1641.3096 2924.6388 2942.7445 2989.5325 3009.2770 3090.2942 3092.6421 3108.0289 3120.1689 3168.0455 3573.9955 3713.5857 1.8514 2.4359 2.2774 1.1839 2.6213 2.0132 1.2242 1.0571 3.0718 2.9543 4.9317 3.5612 3.7503 3.5611 2.4334 7.4940 4.9422 4.7094 1.6013 6.8889 1.4724 1.3531 3.0467 2.7298 1.4781 1.4164 1.2260 1.3296 1.3520 1.8836 2.6973 2.2217 1.9341 3.9755 3.7665 2.0193 1.3099 1.3146 1.0457 1.2547 1.0550 1.1281 2.5253 4.4447 1.7594 2.2045 1.0399 1.0391 1.0982 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