Gaussian 09 GINC-KIMIK2025 CBGUSER 000031179 EM64L-G09RevD.01 1-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 110.09230000000001 0 1 AuxInfo=1/0/N:8,9,5,4,6,2,7,3,1/E:(1,2)/CRV:5.3,7.3/rA:26NCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s6;s7;s7;s2;s2;s3;s4;s4;s5;s5;s5;s6;s1;s1;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13732.inp" -scrdir="/scratch/" chk=000031179.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 000031179 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 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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 R23 R24 R25 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 3 19 20 3 4 10 11 5 12 6 13 14 15 16 17 7 18 8 9 21 22 23 24 25 26 1.4632 1.0195 1.0193 1.54 1.5356 1.0983 1.0984 1.529 1.0958 1.5032 1.0976 1.0925 1.0958 1.0954 1.0958 1.3465 1.0897 1.5061 1.5022 1.095 1.0949 1.0951 1.0952 1.0912 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 A39 A40 A41 A42 A43 A44 A45 3 3 19 3 3 3 4 4 10 1 1 1 2 2 5 2 2 2 6 6 13 3 3 3 15 15 16 4 4 7 6 6 8 7 7 7 21 21 22 7 7 7 24 24 25 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 19 20 20 4 10 11 10 11 11 2 5 12 5 12 12 6 13 14 13 14 14 15 16 17 16 17 17 7 18 18 8 9 9 21 22 23 22 23 23 24 25 26 25 26 26 109.7827 109.708 106.0951 114.9372 108.9186 109.5047 109.0824 107.9303 106.1022 110.8347 109.5377 108.2581 110.4317 109.421 108.2923 112.7833 108.0579 109.9318 107.3873 112.8006 105.4729 111.0139 110.598 111.6236 107.574 107.9822 107.8904 128.2571 113.9381 117.7974 120.2872 125.4966 114.2154 110.2317 110.244 112.4629 108.5316 107.6249 107.6132 109.9833 113.8776 110.0109 107.1689 108.263 107.3419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 19 19 19 20 20 20 4 4 4 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 1 1 1 2 2 2 12 12 12 2 2 13 13 14 14 4 4 18 18 6 6 6 9 9 9 6 6 6 8 8 8 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 2 5 12 2 5 12 1 5 12 1 5 12 1 5 12 6 13 14 6 13 14 6 13 14 15 16 17 15 16 17 15 16 17 7 18 7 18 7 18 8 9 8 9 21 22 23 21 22 23 24 25 26 24 25 26 -60.8054 61.2932 179.1827 -177.0238 -54.9252 62.9643 -55.9345 -177.5095 63.3808 -178.6517 59.7733 -59.3364 65.7257 -55.8493 -174.959 -62.5423 178.9125 64.2854 60.087 -58.4582 -173.0853 174.9466 56.4014 -58.2257 59.2344 178.5692 -61.2982 -178.4262 -59.0914 61.0413 -58.6337 60.701 -179.1663 120.9767 -60.0396 -120.0874 58.8963 -4.3093 174.6745 179.4046 -0.9433 0.4546 -179.8933 -120.3239 119.8774 -0.2201 59.9867 -59.812 -179.9095 -120.9854 -0.689 119.8504 58.6852 178.9816 -60.479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 156 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 26 26 26 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= 3916 NPrTT= 19155 LenC2= 3783 LenP2D= 13192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.06D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00336 0.00346 0.00377 0.00506 0.00696 0.00761 0.01343 0.01588 0.03257 0.03312 0.03585 0.03989 0.04381 0.04907 0.05147 0.05481 0.05517 0.05598 0.06229 0.07019 0.07148 0.07192 0.07338 0.08528 0.09524 0.12392 0.12972 0.15573 0.15943 0.15964 0.15999 0.16000 0.16001 0.16007 0.16013 0.16042 0.16090 0.16127 0.16509 0.17476 0.18551 0.22004 0.22153 0.23596 0.24986 0.25522 0.28747 0.29996 0.30179 0.31901 0.32115 0.32298 0.33716 0.33930 0.33963 0.34059 0.34157 0.34191 0.34209 0.34235 0.34242 0.34247 0.34325 0.34405 0.34631 0.34812 0.34856 0.39416 0.44436 0.44497 0.56399 RFO step: Lambda=-3.31875484D-07. 1 2 3 0.00246472 0.00000228 0.00000000 0.00000164 0.00000066 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.81409 1.94496 1.94154 2.92469 2.93812 2.09464 2.10098 2.93256 2.09369 2.86783 2.09651 2.08552 2.09112 2.09184 2.09382 2.58068 2.08391 2.87540 2.87312 2.09540 2.09527 2.08678 2.09516 2.08329 2.09599 1.95836 1.97302 1.92934 1.97923 1.89918 1.89559 1.91609 1.90917 1.86076 1.90425 1.98177 1.85987 1.93838 1.87889 1.89633 1.97543 1.89058 1.88420 1.89526 1.94328 1.87169 1.93685 1.94409 1.93030 1.88394 1.88398 1.88245 2.22873 2.00632 2.04812 2.11023 2.16649 2.00643 1.93627 1.93970 1.95278 1.85802 1.88522 1.88822 1.92385 1.96604 1.93343 1.88293 1.85629 1.89731 -1.09277 1.07945 -3.11675 2.99406 -1.11691 0.97008 -1.09654 2.98918 0.91523 3.04888 0.85141 -1.22254 1.02978 -1.16769 3.04154 -1.24948 2.93104 0.90964 0.87889 -1.22377 3.03801 2.91500 0.81233 -1.20907 0.97580 3.07533 -1.11462 3.12946 -1.05419 1.03904 -1.09029 1.00924 3.10248 1.85050 -1.28564 -2.33268 0.81436 -0.27584 2.87120 3.12370 -0.00816 -0.02346 3.12788 -2.12273 2.09681 -0.01608 1.00997 -1.05368 3.11662 -2.30766 -0.20360 1.92580 0.84315 2.94721 -1.20657 0.00004 -0.00003 -0.00002 0.00005 -0.00002 -0.00003 0.00000 -0.00007 -0.00001 -0.00005 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00022 0.00004 0.00008 0.00009 0.00007 -0.00004 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00004 0.00007 -0.00008 0.00001 0.00006 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00006 0.00002 0.00004 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00004 -0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00007 -0.00006 0.00000 0.00000 0.00003 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00016 -0.00002 -0.00002 -0.00004 0.00000 -0.00002 0.00000 -0.00011 0.00008 -0.00008 -0.00009 -0.00005 -0.00004 -0.00006 -0.00001 0.00006 0.00000 -0.00006 0.00005 0.00000 0.00000 -0.00005 0.00000 -0.00005 -0.00001 -0.00018 -0.00013 0.00000 -0.00057 0.00017 0.00010 0.00026 0.00014 -0.00006 -0.00033 0.00005 -0.00007 0.00029 -0.00009 0.00013 -0.00024 0.00053 -0.00035 0.00022 -0.00011 -0.00002 0.00000 -0.00015 0.00006 0.00004 -0.00002 0.00008 -0.00007 0.00006 0.00001 -0.00007 0.00004 0.00002 0.00000 0.00006 -0.00003 -0.00010 0.00004 0.00004 -0.00012 0.00013 0.00008 -0.00008 -0.00008 0.00006 0.00134 0.00151 0.00165 0.00158 0.00175 0.00189 0.00067 0.00063 0.00036 0.00061 0.00057 0.00030 0.00053 0.00050 0.00023 0.00024 -0.00025 -0.00031 0.00024 -0.00025 -0.00031 0.00040 -0.00009 -0.00015 -0.00052 -0.00057 -0.00053 -0.00069 -0.00073 -0.00070 -0.00055 -0.00059 -0.00055 -0.00142 -0.00099 -0.00075 -0.00032 -0.00070 -0.00027 -0.00022 -0.00036 -0.00066 -0.00080 -0.00075 -0.00065 -0.00073 -0.00062 -0.00053 -0.00060 -0.00129 -0.00139 -0.00117 -0.00142 -0.00152 -0.00130 0.00011 0.00002 0.00005 0.00020 0.00006 -0.00006 0.00004 -0.00020 -0.00008 -0.00003 0.00000 0.00006 0.00003 0.00006 -0.00003 -0.00007 -0.00003 0.00005 -0.00007 0.00001 -0.00001 0.00002 0.00003 0.00011 -0.00002 -0.00009 -0.00003 -0.00005 -0.00020 -0.00034 0.00027 -0.00001 0.00027 0.00003 0.00017 0.00012 0.00000 -0.00001 -0.00021 -0.00009 0.00004 0.00008 -0.00043 0.00009 0.00007 0.00016 -0.00001 0.00001 0.00017 -0.00009 -0.00002 -0.00006 -0.00038 0.00018 0.00020 0.00022 -0.00032 0.00011 -0.00001 -0.00002 0.00010 0.00005 -0.00007 -0.00005 0.00008 -0.00020 0.00001 0.00028 0.00002 -0.00017 0.00157 0.00178 0.00174 0.00174 0.00195 0.00190 -0.00106 -0.00132 -0.00109 -0.00065 -0.00092 -0.00068 -0.00065 -0.00092 -0.00068 0.00101 0.00082 0.00081 0.00042 0.00023 0.00023 0.00060 0.00041 0.00040 -0.00037 -0.00048 -0.00045 -0.00006 -0.00018 -0.00014 -0.00038 -0.00049 -0.00046 -0.00010 -0.00017 0.00009 0.00002 0.00038 0.00030 0.00050 0.00040 0.00058 0.00047 -0.00053 -0.00057 -0.00056 -0.00044 -0.00048 -0.00046 -0.00180 -0.00152 -0.00188 -0.00190 -0.00162 -0.00198 0.00026 0.00000 0.00003 0.00016 0.00007 -0.00008 0.00003 -0.00031 0.00000 -0.00011 -0.00009 0.00001 -0.00001 0.00000 -0.00004 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00003 0.00007 -0.00003 -0.00027 -0.00016 -0.00005 -0.00078 -0.00017 0.00038 0.00024 0.00041 -0.00003 -0.00016 0.00017 -0.00008 0.00029 -0.00030 0.00004 -0.00020 0.00061 -0.00078 0.00030 -0.00004 0.00014 -0.00001 -0.00014 0.00023 -0.00005 -0.00004 0.00001 -0.00045 0.00024 0.00021 0.00015 -0.00028 0.00013 -0.00002 0.00004 0.00007 -0.00006 -0.00003 -0.00001 -0.00003 -0.00007 0.00009 0.00020 -0.00006 -0.00012 0.00291 0.00328 0.00338 0.00333 0.00370 0.00380 -0.00039 -0.00069 -0.00072 -0.00005 -0.00035 -0.00038 -0.00012 -0.00042 -0.00045 0.00125 0.00057 0.00050 0.00067 -0.00001 -0.00008 0.00100 0.00032 0.00025 -0.00089 -0.00105 -0.00097 -0.00075 -0.00092 -0.00084 -0.00092 -0.00109 -0.00101 -0.00152 -0.00116 -0.00066 -0.00030 -0.00032 0.00003 0.00028 0.00004 -0.00008 -0.00032 -0.00128 -0.00123 -0.00129 -0.00106 -0.00101 -0.00107 -0.00309 -0.00291 -0.00305 -0.00332 -0.00314 -0.00328 2.81436 1.94496 1.94157 2.92485 2.93818 2.09456 2.10101 2.93225 2.09369 2.86771 2.09642 2.08553 2.09111 2.09184 2.09378 2.58066 2.08388 2.87539 2.87309 2.09541 2.09525 2.08675 2.09519 2.08335 2.09597 1.95809 1.97286 1.92930 1.97845 1.89901 1.89596 1.91633 1.90958 1.86072 1.90409 1.98195 1.85979 1.93867 1.87859 1.89637 1.97523 1.89120 1.88342 1.89556 1.94324 1.87183 1.93684 1.94395 1.93052 1.88389 1.88394 1.88246 2.22828 2.00656 2.04833 2.11038 2.16621 2.00656 1.93626 1.93974 1.95284 1.85796 1.88519 1.88821 1.92382 1.96597 1.93351 1.88313 1.85622 1.89719 -1.08985 1.08273 -3.11336 2.99739 -1.11321 0.97388 -1.09693 2.98849 0.91450 3.04884 0.85107 -1.22292 1.02966 -1.16811 3.04109 -1.24823 2.93161 0.91014 0.87956 -1.22379 3.03793 2.91600 0.81265 -1.20882 0.97491 3.07428 -1.11559 3.12871 -1.05511 1.03820 -1.09121 1.00815 3.10147 1.84899 -1.28681 -2.33333 0.81406 -0.27616 2.87123 3.12397 -0.00812 -0.02354 3.12755 -2.12401 2.09559 -0.01736 1.00891 -1.05468 3.11556 -2.31076 -0.20651 1.92275 0.83982 2.94408 -1.20985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000225 0.000033 0.009505 0.002465 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.999043e-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 R23 R24 R25 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 3 19 20 3 4 10 11 5 12 6 13 14 15 16 17 7 18 8 9 21 22 23 24 25 26 1.4892 1.0292 1.0274 1.5477 1.5548 1.1084 1.1118 1.5518 1.1079 1.5176 1.1094 1.1036 1.1066 1.107 1.108 1.3656 1.1028 1.5216 1.5204 1.1088 1.1088 1.1043 1.1087 1.1024 1.1092 -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 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 3 3 19 3 3 3 4 4 10 1 1 1 2 2 5 2 2 2 6 6 13 3 3 3 15 15 16 4 4 7 6 6 8 7 7 7 21 21 22 7 7 7 24 24 25 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 19 20 20 4 10 11 10 11 11 2 5 12 5 12 12 6 13 14 13 14 14 15 16 17 16 17 17 7 18 18 8 9 9 21 22 23 22 23 23 24 25 26 25 26 26 112.2055 113.0456 110.5432 113.4013 108.815 108.6091 109.7837 109.3876 106.6135 109.1055 113.5473 106.5625 111.0612 107.6526 108.6518 113.1836 108.3224 107.9567 108.5903 111.3418 107.24 110.9734 111.388 110.5978 107.9418 107.9442 107.8563 127.6968 114.9539 117.3487 120.907 124.1306 114.9602 110.9402 111.1364 111.8858 106.4565 108.0151 108.1873 110.2285 112.6457 110.7772 107.884 106.3574 108.7079 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 19 19 19 20 20 20 4 4 4 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 1 1 1 2 2 2 12 12 12 2 2 13 13 14 14 4 4 18 18 6 6 6 9 9 9 6 6 6 8 8 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 2 5 12 2 5 12 1 5 12 1 5 12 1 5 12 6 13 14 6 13 14 6 13 14 15 16 17 15 16 17 15 16 17 7 18 7 18 7 18 8 9 8 9 21 22 23 21 22 23 24 25 26 24 25 -62.6109 61.848 -178.5764 171.5471 -63.994 55.5816 -62.8269 171.2675 52.4387 174.6881 48.7825 -70.0462 59.0018 -66.9038 174.2675 -71.5898 167.9364 52.1186 50.3569 -70.117 174.0653 167.017 46.5432 -69.2745 55.9091 176.2034 -63.863 179.3049 -60.4009 59.5327 -62.4691 57.8252 177.7588 106.026 -73.6619 -133.6526 46.6595 -15.8044 164.5077 178.9746 -0.4673 -1.3439 179.2142 -121.6234 120.1385 -0.9211 57.867 -60.3712 178.5693 -132.2193 -11.6653 110.3401 48.3089 168.863 -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 = -0.0001|-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|-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 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:8,9,5,4,6,2,7,3,1/E:(1,2)/CRV:5.3,7.3/rA:26NCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s6;s7;s7;s2;s2;s3;s4;s4;s5;s5;s5;s6;s1;s1;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.472883 0.000000 1.463176 1.539952 0.000000 3.001336 1.535609 2.592997 0.000000 2.444418 2.520579 1.529024 3.922141 0.000000 3.639195 2.530881 3.121242 1.503169 4.525569 0.000000 3.988097 3.641078 3.834060 2.564973 5.311677 1.346500 0.000000 5.222860 4.853612 4.927232 3.921327 6.290039 2.475253 1.506085 0.000000 3.851309 4.260675 4.245367 3.149886 5.755259 2.533547 1.502243 2.526073 0.000000 3.410196 1.098276 2.162030 2.160334 2.745460 2.774465 4.024354 5.005025 4.938580 0.000000 2.769268 1.098448 2.169702 2.145523 2.723110 3.453946 4.546222 5.848523 4.974391 1.755560 0.000000 2.084769 2.166650 1.095783 2.868596 2.142523 2.827239 3.354625 4.193514 3.952960 2.482263 3.070760 0.000000 3.987941 2.146561 3.511251 1.097593 4.666145 2.109569 3.229115 4.467609 3.878831 2.455159 2.424047 3.845297 0.000000 2.724999 2.166906 2.880992 1.092500 4.252702 2.173907 2.761828 4.255070 2.778673 3.064048 2.462138 3.293689 1.743008 0.000000 2.705372 3.482703 2.177210 4.755231 1.095769 5.189426 5.774212 6.642336 6.100506 3.745839 3.745628 2.480955 5.602371 4.983717 0.000000 3.399629 2.761491 2.171683 4.220608 1.095371 4.687923 5.604690 6.434079 6.293838 2.530777 3.049359 2.487906 4.827180 4.784193 1.767869 0.000000 2.730704 2.792767 2.184830 4.223440 1.095775 5.119949 5.975414 7.093568 6.294471 3.127187 2.541347 3.069715 4.832869 4.420829 1.772796 1.771442 0.000000 4.362200 2.835412 3.516903 2.185472 4.714960 1.089726 2.090244 2.635849 3.495635 2.636565 3.802700 3.093105 2.485810 3.100737 5.415073 4.621671 5.383438 0.000000 1.019523 2.682414 2.046969 3.293960 2.655041 4.256241 4.722544 6.058780 4.491951 3.679970 2.553637 2.937485 4.112820 2.871735 3.019947 3.662165 2.510116 4.993276 0.000000 1.019307 3.360814 2.045915 3.956198 2.604304 4.395370 4.566736 5.643573 4.335774 4.182826 3.676686 2.391519 4.975040 3.687742 2.428102 3.613131 2.973737 5.072788 1.629300 0.000000 6.056235 5.683148 5.878375 4.556228 7.291655 3.191762 2.146646 1.095046 2.789126 5.869946 6.611487 5.219963 4.950961 4.773690 7.670696 7.463659 8.042006 3.393816 6.832658 6.509097 0.000000 5.238804 5.291266 5.041487 4.558995 6.325499 3.189262 2.146689 1.094898 2.787920 5.489444 6.315591 4.183104 5.267714 4.809468 6.497282 6.519772 7.204942 3.393525 6.161633 5.463919 1.777654 0.000000 5.653919 4.885493 5.075743 4.107937 6.311241 2.607965 2.174397 1.095132 3.482746 4.791621 5.919675 4.286563 4.527770 4.686528 6.720324 6.266337 7.158293 2.295197 6.488551 6.105035 1.767667 1.767416 0.000000 3.843434 4.748924 4.370986 3.904078 5.792709 3.238825 2.140278 2.774514 1.095222 5.437139 5.504852 3.946129 4.770814 3.539053 5.940375 6.390331 6.411762 4.116725 4.595774 4.070176 3.135468 2.587485 3.781379 0.000000 3.265038 3.844755 3.890474 2.773487 5.375901 2.727609 2.185086 3.490753 1.091219 4.696010 4.362427 3.883933 3.508314 2.071086 5.777443 6.030422 5.747745 3.806025 3.716521 3.856632 3.801050 3.791913 4.339811 1.759502 0.000000 4.882083 5.164777 5.299250 3.883862 6.819005 3.233117 2.140554 2.788617 1.095126 5.806417 5.821798 5.021460 4.401676 3.469534 7.191095 7.336784 7.321459 4.112213 5.442317 5.377562 2.604295 3.155337 3.792374 1.774979 1.761383 0.000000 2.5978636 0.7804082 0.7432940 -9.87323 -9.86981 -9.86880 -9.86439 -0.81064 -0.72602 -0.69063 -0.65211 -0.60914 -0.59950 -0.54751 -0.50721 -0.45172 -0.43885 -0.39811 -0.39521 -0.38199 -0.37068 -0.36917 -0.35373 -0.33472 -0.33334 -0.32705 -0.30620 -0.30187 -0.29415 -0.28959 -0.27272 -0.26309 -0.18479 -0.17113 0.01397 0.06869 0.10021 0.10979 0.12393 0.12750 0.12960 0.13596 0.14278 0.15046 0.15801 0.16896 0.16970 0.18075 0.18355 0.18989 0.20161 0.20522 0.21070 0.21665 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -13.96226 -9.91319 -9.88569 -9.88079 -9.87343 -9.87323 -9.86981 -9.86880 -9.86439 -0.81064 -0.72602 -0.69063 -0.65211 -0.60914 -0.59950 -0.54751 -0.50721 -0.45172 -0.43885 -0.39811 -0.39521 -0.38199 -0.37068 -0.36917 -0.35373 -0.33472 -0.33334 -0.32705 -0.30620 -0.30187 -0.29415 -0.28959 -0.27272 -0.26309 -0.18479 -0.17113 0.01397 0.06869 0.10021 0.10979 0.12393 0.12750 0.12960 0.13596 0.14278 0.15046 0.15801 0.16896 0.16970 0.18075 0.18355 0.18989 0.20161 0.20522 0.21070 0.21665 0.22237 0.22604 0.24212 0.24788 0.25041 0.26058 0.28329 0.28970 0.30132 0.32432 0.34202 0.34504 0.34954 0.36928 0.37537 0.38668 0.38922 0.39931 0.42895 0.43800 0.45975 0.46262 0.50511 0.51592 0.52658 0.53477 0.56572 0.57917 0.59258 0.65693 0.66687 0.71492 0.73047 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15940 0.83099 0.84473 0.78877 1.17703 0.92536 0.96052 0.49749 0.16259 0.17865 1.17430 0.81418 0.72828 0.60906 0.87992 0.88523 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-0.1936 4.8742 -5.8262 9.9729 6.7885 -1.6860 -0.8227 -4.1143 0.7390 -1693.2148 -375.3224 -316.2299 -24.1092 -15.3549 -26.5855 -10.1058 -3.6141 -2.3444 -336.3621 -331.1573 -113.5530 5.0442 -1.7226 -5.8978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:8,9,5,4,6,2,7,3,1/E:(1,2)/CRV:5.3,7.3/rA:26NCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s6;s7;s7;s2;s2;s3;s4;s4;s5;s5;s5;s6;s1;s1;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.474187 0.000000 1.489154 1.547677 0.000000 3.036195 1.554784 2.593083 0.000000 2.544063 2.555335 1.551843 3.953750 0.000000 3.883782 2.564805 3.219916 1.517589 4.536315 0.000000 4.158047 3.585071 3.741791 2.588938 5.105935 1.365635 0.000000 5.536883 4.864135 4.973540 3.967105 6.162556 2.512939 1.521594 0.000000 3.712651 4.072647 3.837100 3.147222 5.280628 2.550781 1.520388 2.565014 0.000000 3.427144 1.108436 2.174967 2.193766 2.694674 2.750476 3.885230 4.917235 4.687806 0.000000 2.697138 1.111789 2.174754 2.191134 2.839464 3.500601 4.559835 5.898779 4.909555 1.780280 0.000000 2.094212 2.159347 1.107932 2.751324 2.176114 2.820420 3.034776 4.098774 3.188680 2.546003 3.073944 0.000000 3.938022 2.175471 3.520498 1.109424 4.727871 2.146483 3.341599 4.579710 4.018203 2.577292 2.419593 3.801417 0.000000 2.613715 2.166406 2.754463 1.103609 4.239957 2.177171 2.769992 4.273670 2.764535 3.085798 2.559079 2.963361 1.781718 0.000000 2.795728 3.522580 2.205002 4.783122 1.106575 5.242939 5.576758 6.556723 5.544076 3.735414 3.834529 2.543082 5.656108 4.918586 0.000000 3.498407 2.826033 2.210538 4.227488 1.106954 4.578357 5.226113 6.088715 5.675694 2.508696 3.249568 2.519421 4.922410 4.754050 1.790121 0.000000 2.850631 2.807445 2.201297 4.300875 1.108002 5.163751 5.883649 7.043791 6.028760 3.001557 2.641201 3.102428 4.897414 4.540124 1.790996 1.790303 0.000000 4.756612 2.995326 3.843428 2.220640 4.930413 1.102758 2.112990 2.673892 3.526443 2.764889 3.903923 3.449719 2.474169 3.118132 5.716371 4.730786 5.544889 0.000000 1.029230 2.729716 2.106035 3.417006 2.809480 4.540343 4.986168 6.420817 4.567952 3.711242 2.513520 2.978671 4.108647 2.957591 3.138535 3.830153 2.700426 5.364263 0.000000 1.027418 3.393778 2.114482 3.926740 2.836363 4.552343 4.568906 5.831229 3.898465 4.248396 3.682643 2.399632 4.892483 3.452916 2.672449 3.823287 3.259123 5.449985 1.690281 0.000000 6.243611 5.713281 5.864016 4.620950 7.141612 3.252510 2.179623 1.108837 2.829280 5.859124 6.688143 5.029017 5.127320 4.769679 7.516212 7.139313 7.992583 3.465948 7.103716 6.513477 0.000000 5.658378 5.272459 5.077119 4.625087 6.116956 3.246329 2.182043 1.108767 2.851126 5.300667 6.353944 4.063529 5.383752 4.887635 6.342519 6.015384 7.097247 3.441278 6.621603 5.776158 1.776360 0.000000 6.089350 4.977891 5.305868 4.154323 6.372010 2.638833 2.187997 1.104274 3.521862 4.801349 6.007053 4.492058 4.593607 4.701669 6.875666 6.124713 7.222901 2.323837 6.919580 6.487013 1.790617 1.792513 0.000000 3.993276 4.672455 4.104821 4.016972 5.380298 3.327068 2.169451 2.749092 1.108712 5.219297 5.565675 3.277366 4.977638 3.688095 5.438827 5.756436 6.242128 4.199465 4.946082 3.909971 3.045005 2.585383 3.787937 0.000000 2.768918 3.519427 3.198197 2.745476 4.686969 2.722185 2.194914 3.519185 1.102429 4.335137 4.202067 2.814450 3.670609 2.085167 4.958339 5.257615 5.310866 3.810913 3.554360 3.012093 3.879987 3.805933 4.363121 1.787538 0.000000 4.565658 4.939278 4.847371 3.794409 6.330103 3.217299 2.176743 2.914106 1.109152 5.586814 5.686665 4.276933 4.474867 3.285022 6.603364 6.751994 7.019323 4.132099 5.324440 4.750452 2.742161 3.335357 3.895868 1.775420 1.797207 0.000000 2.4172929 0.8022025 0.7590771 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= 123 123 123 123 123 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 3916 NPrTT= 19155 LenC2= 3787 LenP2D= 13213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.14D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -368.950367363738 -369.039829187614 -0.089461823876 -369.246007327904 -0.206178140290 -369.248634880605 -0.002627552700 -369.251452384281 -0.002817503676 -369.251851607492 -0.000399223211 -369.251865114491 -0.000013506999 -369.251843930771 0.000021183720 -369.251844137760 -0.000000206988 -369.251844142794 -0.000000005034 -369.251844165943 -0.000000023150 -369.251844167051 -0.000000001108 -369.251844167320 -0.000000000269 -369.251844167317 0.000000000004 -369.251844167324 -0.000000000008 -369.251844167 15 3.676895344509e+02 -1.791409068475e+03 5.874030684101e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31117401. IVT= 66218 IEndB= 66218 NGot= 939524096 MDV= 909422754 LenX= 909422754 LenY= 909406937 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.97390456e-01 9.84319984e-02 -1.35779103e-01 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 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008707298 0.009714954 0.008262933 0.001903836 0.002262100 -0.000514070 -0.006485069 -0.008217080 0.000927037 0.003375000 -0.001632063 -0.000232300 -0.002744265 -0.007422326 -0.009412608 -0.008244975 -0.004375965 0.005894521 0.004695419 0.004292791 -0.002660370 -0.000791983 -0.002855717 -0.001171229 -0.002542067 -0.001137263 0.003585292 -0.001102589 -0.004192049 -0.005283157 -0.007549068 0.000223495 0.004959907 0.007203005 0.000009859 -0.003159534 -0.000785859 -0.008569915 0.004701755 0.000937484 0.007953471 0.001385153 -0.002023732 0.005871135 -0.003829811 -0.003690684 -0.006304084 -0.005464995 -0.003928871 -0.000902526 0.006367480 0.000213397 -0.006197326 -0.006460493 -0.003715978 -0.002580296 0.012214954 0.002765671 0.010928227 -0.005609949 0.008848808 0.001981595 0.001079468 0.002738824 0.007384596 -0.004877884 -0.001546624 -0.005284156 -0.002837110 0.001244690 0.007334067 -0.003370094 -0.006295351 -0.000466243 0.003022604 0.008813684 0.002180719 0.002482499 0.012214954 0.005175622 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -369.259605872905 -369.259636219992 -0.000030347086 -369.259636264555 -0.000000044563 -369.259636352643 -0.000000088088 -369.259636365579 -0.000000012936 -369.259636365811 -0.000000000233 -369.259636365968 -0.000000000157 -369.259636365980 -0.000000000012 -369.259636365980 0.000000000000 -369.259636366 9 3.671640164963e+02 -1.786176254992e+03 5.851194964623e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31117596. IVT= 66218 IEndB= 66218 NGot= 939524096 MDV= 909422754 LenX= 909422754 LenY= 909406937 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.966995 -9.918202 -9.893248 -9.883099 -9.877335 -9.876881 -9.876353 -9.875622 -9.870108 -0.796478 -0.721171 -0.684820 -0.646965 -0.607531 -0.596173 -0.543534 -0.504721 -0.447695 -0.437169 -0.398740 -0.394016 -0.374460 -0.369701 -0.363275 -0.354187 -0.334786 -0.328750 -0.325199 -0.307785 -0.298033 -0.294426 -0.289013 -0.268159 -0.264181 -0.186339 -0.173168 0.004831 0.066631 0.099798 0.105792 0.119090 0.121278 0.126986 0.136043 0.141847 0.145802 0.154581 0.163731 0.165543 0.171573 0.178974 0.185306 0.189927 0.196827 0.201688 0.213848 0.216391 0.227112 0.229714 0.242314 0.252044 0.261496 0.283857 0.291296 0.297613 0.316129 0.336201 0.343217 0.350588 0.365402 0.367050 0.379598 0.386801 0.403570 0.419171 0.447649 0.453964 0.477044 0.485344 0.497476 0.508271 0.517201 0.554074 0.570418 0.610694 0.647630 0.658561 0.703663 0.726320 0.807469 0.857986 0.884819 0.918478 0.944567 0.968856 0.973679 0.985023 1.008498 1.032174 1.041719 1.076882 1.092818 1.100841 1.112535 1.132227 1.157699 1.167343 1.190389 1.226611 1.255473 1.323078 1.334519 1.357508 1.401446 1.422205 22.415971 22.523495 22.609223 22.632995 22.661973 22.668062 22.690266 22.755494 31.475102 22.049865 15.961039 15.958224 15.957909 15.956732 15.956547 15.957561 15.956429 15.956107 1.716525 1.444803 1.462374 1.425996 1.351308 1.442717 1.441283 1.324346 1.166052 1.244774 1.060489 1.095402 1.023658 1.099151 0.999837 1.083773 1.076610 1.175372 1.001549 1.130978 1.254547 1.178888 1.285737 1.236056 1.281499 1.186637 1.681235 1.397906 1.123411 1.051204 1.034512 1.076741 1.123351 1.055790 1.038670 1.118832 1.093875 1.091334 1.064379 1.270991 1.023761 1.035910 0.996430 1.140313 1.159049 1.221355 1.143289 1.092559 1.173236 1.426824 1.321410 1.273219 1.298973 1.301176 1.458736 1.513170 1.545571 1.389301 1.483185 1.213824 1.769950 1.757548 1.433814 2.630716 1.498648 1.827540 1.794457 2.265315 2.029128 2.074339 2.016485 2.111537 2.462709 1.878562 2.117142 2.098428 2.214586 2.385884 2.330579 2.059594 2.311314 3.011372 3.094478 2.782499 3.069077 3.138746 3.107903 2.713173 3.063671 3.003415 2.623598 2.598445 2.649707 2.613431 2.624011 2.771051 2.638385 2.684214 2.659094 2.677807 2.630413 2.707504 2.760442 2.826530 2.791056 3.202753 57.408062 57.416870 57.402523 57.391366 57.380547 57.397906 57.379338 57.395945 80.073553 3.671640164963D+02 PT951S Mon May 1 11:08:54 2017 Mulliken charges: 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 N C C C C C C C C H H H H H H H H H H H H H H H H H -0.525532 -0.411585 -0.116427 -0.430540 -0.712995 -0.335296 0.390879 -0.795311 -0.791644 0.197436 0.194106 0.239817 0.194903 0.225311 0.211858 0.212680 0.204574 0.216385 0.241283 0.256921 0.215335 0.215156 0.226785 0.216977 0.249933 0.208990 0.00000 -9.87688 -9.87635 -9.87562 -9.87011 -0.79648 -0.72117 -0.68482 -0.64696 -0.60753 -0.59617 -0.54353 -0.50472 -0.44770 -0.43717 -0.39874 -0.39402 -0.37446 -0.36970 -0.36327 -0.35419 -0.33479 -0.32875 -0.32520 -0.30778 -0.29803 -0.29443 -0.28901 -0.26816 -0.26418 -0.18634 -0.17317 0.00483 0.06663 0.09980 0.10579 0.11909 0.12128 0.12699 0.13604 0.14185 0.14580 0.15458 0.16373 0.16554 0.17157 0.17897 0.18531 0.18993 0.19683 0.20169 0.21385 0.21639 0.22711 0.22971 0.24231 0.25204 0.26150 0.28386 0.29130 0.29761 0.31613 0.33620 0.34322 0.35059 0.36540 0.36705 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-0.00196 -0.82984 -0.20110 -0.06150 0.27381 -0.49040 0.10626 0.41942 -0.83505 -0.17798 0.08623 -1.28551 0.27062 -0.39454 0.36542 0.12139 1.10849 0.74989 0.51376 -0.02067 1.19334 0.06083 -0.48871 -0.58781 1.72086 -0.44040 -0.32474 -0.32114 -0.25420 0.07231 -0.09219 -0.16478 -0.06053 -0.00451 -0.03871 0.02743 0.06000 -0.11802 -0.01031 -0.01294 0.00982 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15937 0.83112 0.83634 0.78215 1.14951 0.92474 0.98538 0.47724 0.16947 0.25988 1.17435 0.81418 0.72825 0.61649 0.87010 0.87285 0.89902 0.09685 0.14576 0.16412 1.17441 0.81419 0.73193 0.54010 0.90025 0.83364 0.83475 0.10393 0.07835 0.06884 1.17427 0.81420 0.72281 0.66172 0.84845 0.93382 0.88894 0.06556 0.17788 0.15968 1.17430 0.81428 0.72654 0.68865 0.88104 0.91199 0.90194 0.16547 0.23821 0.20093 1.17445 0.81409 0.74915 0.50420 0.84971 0.90055 0.83039 0.14202 0.15732 0.19575 1.17449 0.81412 0.75746 0.36994 0.84212 0.88401 0.81125 0.03559 -0.11059 0.04354 1.17424 0.81431 0.72561 0.72370 0.89700 0.92371 0.89636 0.19030 0.25434 0.19088 1.17421 0.81429 0.72201 0.73843 0.93711 0.87714 0.91235 0.25532 0.17675 0.20969 0.51367 0.29412 0.51326 0.30113 0.51710 0.25432 0.51286 0.29343 0.51074 0.25539 0.51090 0.27956 0.51000 0.27818 0.50970 0.28961 0.51712 0.27094 0.50242 0.24533 0.50427 0.22831 0.50770 0.27749 0.50850 0.27806 0.51174 0.26357 0.50872 0.28695 0.50756 0.21867 0.50749 0.27560 Mulliken charges: 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 N C C C C C C C C H H H H H H H H H H H H H H H H H -0.575197 -0.381964 -0.080403 -0.447329 -0.703345 -0.317648 0.378065 -0.790457 -0.817309 0.192209 0.185602 0.228584 0.193712 0.233871 0.209538 0.211821 0.200695 0.211937 0.252250 0.267418 0.214815 0.213437 0.224689 0.204332 0.273768 0.216908 0.00000 -5.18725089e-01 2.37010838e-01 -1.80197312e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3185 0.6024 -0.4580 1.5202 -54.8256 -55.5812 -58.8498 -0.9757 -2.7258 -0.2205 1.5933 0.8377 -2.4309 -0.9757 -2.7258 -0.2205 1.0484 4.0408 0.5418 -4.1091 8.7610 7.4394 -1.3601 -1.1289 -2.9728 0.0934 -1606.2314 -400.4991 -337.2286 19.0293 10.6890 -1.5836 -3.1078 34.5605 -4.2200 -329.9430 -317.5440 -123.6455 10.8083 7.3334 8.0824 0 -369.2596364 2.327E-9 3.244E-5 1.1845604,0.622791,-1.8073514,-0.7254155,-2.0265673,-0.1639215 C01 [X(C8H17N1)] -0.5187251 0.2370108 -0.1801973 @ -0.000003781 0.000049896 0.000025738 -0.000038714 -0.000096814 0.000058079 -0.000050258 0.000067151 -0.000079491 0.000128209 -0.000038244 -0.000030037 0.000076101 0.000007608 0.000056083 -0.000034360 -0.000022360 0.000002679 0.000003361 0.000005302 0.000018310 -0.000013461 0.000028023 -0.000018422 -0.000012846 -0.000019444 -0.000027039 -0.000020786 0.000040419 -0.000000872 -0.000011527 -0.000020040 -0.000016428 0.000014935 -0.000033029 0.000019681 0.000021504 0.000021448 0.000003204 -0.000082938 0.000009721 -0.000025348 -0.000002616 -0.000000324 0.000009057 -0.000003606 0.000006001 -0.000013090 0.000004104 0.000004988 -0.000026699 -0.000017768 0.000014390 -0.000007608 0.000035687 -0.000010319 -0.000004012 -0.000001143 -0.000015775 0.000019172 0.000004687 -0.000003572 -0.000000832 0.000000174 -0.000008198 0.000007428 0.000009309 0.000015451 -0.000004122 0.000022605 0.000002758 0.000004038 -0.000002856 -0.000002098 0.000015480 -0.000024017 -0.000002940 0.000015053 110.09230000000001 AuxInfo=1/0/N:8,9,5,4,6,2,7,3,1/E:(1,2)/CRV:5.3,7.3/rA:26NCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s6;s7;s7;s2;s2;s3;s4;s4;s5;s5;s5;s6;s1;s1;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000031179 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.09230000000001 0 1 AuxInfo=1/0/N:8,9,5,4,6,2,7,3,1/E:(1,2)/CRV:5.3,7.3/rA:26NCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s6;s7;s7;s2;s2;s3;s4;s4;s5;s5;s5;s6;s1;s1;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14325.inp" -scrdir="/scratch/" chk=000031179-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 000031179 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 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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| 0.000188 0.000062 0.045157 0.017507 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.601851e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 464.6330880726 124 284 124 36 36 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 26 26 26 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 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:8,9,5,4,6,2,7,3,1/E:(1,2)/CRV:5.3,7.3/rA:26NCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s6;s7;s7;s2;s2;s3;s4;s4;s5;s5;s5;s6;s1;s1;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.474187 0.000000 1.489154 1.547676 0.000000 3.036195 1.554785 2.593083 0.000000 2.544063 2.555334 1.551843 3.953750 0.000000 3.883784 2.564806 3.219916 1.517589 4.536315 0.000000 4.158048 3.585071 3.741791 2.588938 5.105935 1.365635 0.000000 5.536884 4.864136 4.973540 3.967104 6.162556 2.512939 1.521594 0.000000 3.712652 4.072647 3.837100 3.147222 5.280628 2.550781 1.520389 2.565015 0.000000 3.427145 1.108436 2.174967 2.193767 2.694674 2.750477 3.885230 4.917235 4.687806 0.000000 2.697139 1.111789 2.174754 2.191134 2.839464 3.500601 4.559835 5.898779 4.909555 1.780279 0.000000 2.094213 2.159346 1.107932 2.751324 2.176114 2.820420 3.034776 4.098774 3.188681 2.546002 3.073944 0.000000 3.938023 2.175472 3.520498 1.109424 4.727872 2.146483 3.341600 4.579710 4.018204 2.577292 2.419593 3.801417 0.000000 2.613715 2.166406 2.754463 1.103609 4.239957 2.177172 2.769993 4.273670 2.764536 3.085798 2.559078 2.963361 1.781718 0.000000 2.795729 3.522580 2.205003 4.783123 1.106576 5.242940 5.576758 6.556724 5.544077 3.735415 3.834529 2.543082 5.656109 4.918587 0.000000 3.498406 2.826032 2.210537 4.227488 1.106953 4.578357 5.226113 6.088715 5.675694 2.508696 3.249568 2.519420 4.922410 4.754050 1.790121 0.000000 2.850631 2.807445 2.201297 4.300876 1.108001 5.163751 5.883649 7.043791 6.028761 3.001557 2.641202 3.102428 4.897414 4.540124 1.790996 1.790302 0.000000 4.756612 2.995326 3.843428 2.220640 4.930412 1.102758 2.112991 2.673892 3.526443 2.764888 3.903923 3.449718 2.474169 3.118133 5.716372 4.730785 5.544889 0.000000 1.029229 2.729715 2.106035 3.417006 2.809479 4.540343 4.986168 6.420817 4.567953 3.711242 2.513519 2.978671 4.108647 2.957591 3.138535 3.830152 2.700426 5.364263 0.000000 1.027418 3.393777 2.114482 3.926740 2.836363 4.552343 4.568906 5.831229 3.898465 4.248396 3.682642 2.399632 4.892483 3.452916 2.672449 3.823286 3.259123 5.449985 1.690281 0.000000 6.243611 5.713281 5.864016 4.620950 7.141612 3.252510 2.179623 1.108838 2.829279 5.859124 6.688143 5.029017 5.127320 4.769679 7.516212 7.139312 7.992583 3.465949 7.103716 6.513477 0.000000 5.658378 5.272458 5.077119 4.625086 6.116955 3.246328 2.182042 1.108766 2.851126 5.300667 6.353943 4.063529 5.383751 4.887635 6.342519 6.015383 7.097246 3.441277 6.621603 5.776157 1.776360 0.000000 6.089350 4.977891 5.305869 4.154323 6.372010 2.638833 2.187996 1.104274 3.521863 4.801349 6.007053 4.492058 4.593607 4.701670 6.875666 6.124713 7.222901 2.323838 6.919580 6.487013 1.790618 1.792513 0.000000 3.993276 4.672455 4.104821 4.016971 5.380298 3.327067 2.169450 2.749092 1.108712 5.219296 5.565674 3.277366 4.977638 3.688095 5.438827 5.756435 6.242127 4.199465 4.946082 3.909970 3.045005 2.585382 3.787936 0.000000 2.768918 3.519427 3.198197 2.745476 4.686968 2.722186 2.194915 3.519186 1.102429 4.335137 4.202066 2.814451 3.670609 2.085167 4.958339 5.257614 5.310866 3.810914 3.554360 3.012092 3.879987 3.805933 4.363122 1.787538 0.000000 4.565658 4.939278 4.847371 3.794408 6.330103 3.217298 2.176742 2.914106 1.109152 5.586814 5.686664 4.276933 4.474867 3.285021 6.603364 6.751993 7.019323 4.132099 5.324440 4.750452 2.742161 3.335357 3.895868 1.775421 1.797207 0.000000 C8H17N 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 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:8,9,5,4,6,2,7,3,1/E:(1,2)/CRV:5.3,7.3/rA:26NCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s6;s7;s7;s2;s2;s3;s4;s4;s5;s5;s5;s6;s1;s1;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4172927 0.8022024 0.7590770 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= 3916 NPrTT= 19155 LenC2= 3787 LenP2D= 13213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.14D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -368.978919446435 -369.062861079377 -0.083941632942 -369.253965321728 -0.191104242352 -369.255087096610 -0.001121774881 -369.259009910724 -0.003922814114 -369.259502110372 -0.000492199649 -369.259512075708 -0.000009965335 -369.259689109486 -0.000177033779 -369.259689242570 -0.000000133084 -369.259689246970 -0.000000004399 -369.259689267435 -0.000000020465 -369.259689270610 -0.000000003175 -369.259689270751 -0.000000000141 -369.259689270746 0.000000000005 -369.259689270744 0.000000000002 -369.259689271 15 3.671637324705e+02 -1.786175874569e+03 5.851193647554e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31117808. IVT= 66430 IEndB= 66430 NGot= 939524096 MDV= 909422542 LenX= 909422542 LenY= 909406725 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= 7750 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31121780. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 3.91D-15 1.23D-09 XBig12= 1.05D+02 6.06D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 3.91D-15 1.23D-09 XBig12= 1.61D+01 1.40D+00. 78 vectors produced by pass 2 Test12= 3.91D-15 1.23D-09 XBig12= 2.28D-02 1.75D-02. 78 vectors produced by pass 3 Test12= 3.91D-15 1.23D-09 XBig12= 2.14D-06 1.77D-04. 27 vectors produced by pass 4 Test12= 3.91D-15 1.23D-09 XBig12= 1.19D-10 9.62D-07. 3 vectors produced by pass 5 Test12= 3.91D-15 1.23D-09 XBig12= 2.07D-15 4.89D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 342 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.946 -9.510 95.340 -5.520 1.332 82.538 154.984 -27.151 165.871 -15.378 5.923 131.860 (Enter /mnt/data/applications/G09/g09/l716.exe) PT770.300S Mon May 1 11:12:27 2017 -13.96700 -9.91821 -9.89326 -9.88310 -9.87734 -9.87688 -9.87636 -9.87563 -9.87011 -0.79648 -0.72117 -0.68482 -0.64697 -0.60753 -0.59617 -0.54353 -0.50472 -0.44770 -0.43717 -0.39875 -0.39401 -0.37446 -0.36970 -0.36328 -0.35419 -0.33479 -0.32875 -0.32520 -0.30779 -0.29803 -0.29442 -0.28901 -0.26816 -0.26418 -0.18634 -0.17317 0.00484 0.06662 0.09979 0.10579 0.11909 0.12127 0.12698 0.13603 0.14184 0.14579 0.15458 0.16374 0.16554 0.17158 0.17897 0.18529 0.18992 0.19683 0.20169 0.21385 0.21638 0.22711 0.22971 0.24231 0.25205 0.26149 0.28386 0.29130 0.29760 0.31612 0.33621 0.34320 0.35059 0.36539 0.36703 0.37959 0.38679 0.40355 0.41916 0.44766 0.45396 0.47703 0.48529 0.49748 0.50826 0.51716 0.55406 0.57040 0.61068 0.64763 0.65856 0.70366 0.72629 0.80745 0.85798 0.88483 0.91846 0.94456 0.96885 0.97367 0.98502 1.00850 1.03217 1.04172 1.07688 1.09281 1.10084 1.11253 1.13222 1.15769 1.16734 1.19038 1.22661 1.25547 1.32307 1.33452 1.35751 1.40143 1.42221 22.41597 22.52349 22.60922 22.63299 22.66196 22.66806 22.69026 22.75549 31.47510 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 22 23 24 25 26 N C C C C C C C C H H H H H H H H H H H H H H H H H -0.575107 -0.381792 -0.080674 -0.447501 -0.703426 -0.317604 0.378109 -0.790402 -0.817384 0.192193 0.185603 0.228655 0.193754 0.233921 0.209575 0.211834 0.200726 0.211900 0.252254 0.267430 0.214788 0.213418 0.224669 0.204332 0.273806 0.216924 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N C C C C C C C C -0.055423 -0.003996 0.147981 -0.019826 -0.081291 -0.105704 0.378109 -0.137527 -0.122323 0.00000 5.15010121e-01 1.95542098e-01 2.33375232e-01 1.08946023e+02 -9.50959534e+00 9.53397530e+01 -5.51976857e+00 1.33237786e+00 8.25377036e+01 -4.5729 -0.0003 0.0003 0.0005 13.1262 19.2320 48.7016 67.7963 72.8204 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.3265 67.7863 72.8015 150.5679 161.7237 193.8150 208.4544 231.7877 274.2138 306.7128 323.3205 369.6853 397.7428 439.9239 445.6995 510.0631 517.8217 685.7719 745.0173 793.8915 834.5786 870.1162 906.0052 939.5015 956.7461 993.5522 1000.1305 1010.0116 1032.0209 1076.8469 1083.6002 1095.4517 1148.7216 1155.7817 1195.4553 1243.1308 1272.1911 1297.9755 1317.4316 1342.5469 1356.1205 1373.8899 1377.6031 1386.8011 1399.3838 1454.8461 1456.8870 1458.7722 1467.1212 1471.0721 1471.5345 1473.4763 1494.7651 1633.4473 1691.6359 2950.1706 2951.5641 2955.7094 2958.8896 2977.9409 2996.0323 3020.5989 3022.1344 3025.4069 3052.9896 3058.7795 3061.6732 3070.5292 3076.1276 3084.1258 3410.8021 3537.1181 2.6546 3.1790 2.8307 1.0639 1.9395 1.4741 1.6117 1.3309 1.0836 2.2798 2.2874 2.1965 2.2489 1.9561 2.2406 2.7729 2.0867 1.5247 2.2541 2.5914 1.3431 1.8075 1.6911 1.5874 1.3642 1.2486 2.3229 1.3512 1.8849 2.3027 1.6668 1.5968 1.5130 2.1334 1.8466 1.7610 1.4920 1.2257 1.3363 1.4463 1.4482 1.2707 1.2742 1.2732 1.2320 1.0795 1.0551 1.0743 1.0532 1.0606 1.0635 1.0701 1.0666 1.0926 6.3486 1.0608 1.0382 1.0374 1.0365 1.0666 1.0843 1.0985 1.0966 1.0962 1.0899 1.0990 1.0993 1.0962 1.0960 1.0979 1.0448 1.0957 0.0037 0.0086 0.0088 0.0142 0.0299 0.0326 0.0413 0.0421 0.0480 0.1264 0.1409 0.1769 0.2096 0.2230 0.2622 0.4250 0.3297 0.4225 0.7372 0.9623 0.5512 0.8063 0.8179 0.8255 0.7357 0.7262 1.3690 0.8121 1.1828 1.5732 1.1531 1.1290 1.1763 1.6791 1.5549 1.6034 1.4227 1.2167 1.3665 1.5360 1.5692 1.4132 1.4248 1.4427 1.4215 1.3461 1.3194 1.3469 1.3356 1.3523 1.3569 1.3688 1.4041 1.7175 10.7038 5.4396 5.3288 5.3397 5.3466 5.5729 5.7344 5.9052 5.9013 5.9115 5.9851 6.0583 6.0715 6.0895 6.1103 6.1530 7.1610 8.0770 0.1298 0.7164 0.9331 1.5117 2.1394 1.4074 1.4221 0.6077 38.3134 0.5738 1.3623 2.2912 6.4656 3.2979 11.3324 4.7621 1.4251 191.1466 2.2848 2.9232 30.4696 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