Gaussian 09 GINC-KIMIK2080 CBGUSER 000272730 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 170.10119999999995 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,5,13,12,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1s5;s5;s5;s7;s8;s9s10;s1s2;s3s4s12;s6;s6;s7;s8;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19284.inp" -scrdir="/scratch/" chk=000272730.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000272730 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 6 12 12 13 13 21 22 6 7 8 14 15 9 16 10 17 11 18 11 19 20 13 1.4803 1.3492 1.2108 1.209 1.383 1.0092 1.0109 1.4986 1.4029 1.4029 1.1046 1.1046 1.3975 1.0892 1.3975 1.0892 1.3988 1.089 1.3988 1.089 1.089 1.5501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 13 21 6 6 7 1 1 1 5 5 14 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 1 2 3 3 4 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 12 21 22 22 7 8 8 5 14 15 14 15 15 9 16 16 10 17 17 11 18 18 11 19 19 10 20 20 2 13 13 4 12 12 116.3507 120.0796 122.6305 117.29 120.0248 120.0247 119.9504 103.649 107.5818 107.5824 114.0559 114.0556 109.3753 119.8886 120.1687 119.9405 119.8886 120.1686 119.9406 120.1297 119.8683 120.0012 120.1296 119.8683 120.0012 120.0081 119.9956 119.9956 124.4019 110.175 125.4231 123.3638 125.0018 111.6344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 6 6 21 21 22 22 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 16 16 5 5 17 17 7 7 18 18 8 8 19 19 1 1 2 2 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 6 6 6 12 12 13 13 13 13 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 5 14 15 2 13 3 12 3 12 1 14 15 1 14 15 9 16 9 16 10 17 10 17 11 18 11 18 11 19 11 19 10 20 10 20 9 20 9 20 3 4 3 4 -179.9955 58.875 -58.866 0.0002 -179.9972 0.0124 179.9861 -179.9873 -0.0136 -89.945 26.7224 153.3871 89.9278 -153.4048 -26.7401 -179.3515 1.1868 0.7757 -178.6861 179.3514 -1.1868 -0.7758 178.686 -0.277 -179.9457 179.1859 -0.4828 0.2772 179.9456 -179.1858 0.4825 -0.2221 -179.9121 179.4461 -0.2439 0.222 179.912 -179.4459 0.2441 -0.001 -179.9742 -179.9984 0.0284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 132 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4246 LenP2D= 14572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.04D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00629 0.00785 0.01548 0.01894 0.01916 0.02066 0.02082 0.02095 0.02103 0.02109 0.02111 0.02114 0.02118 0.02363 0.04299 0.05354 0.05816 0.06512 0.10700 0.13251 0.13740 0.15979 0.16000 0.16000 0.16000 0.16000 0.16016 0.19618 0.21863 0.22000 0.22030 0.23020 0.23898 0.25001 0.25019 0.26346 0.27010 0.27271 0.29493 0.33176 0.33204 0.34195 0.34907 0.34914 0.34926 0.34931 0.35056 0.41624 0.41661 0.45305 0.45556 0.45823 0.45874 0.46438 0.46866 0.47905 0.51472 0.78743 0.99300 RFO step: Lambda=-6.77119181D-08. 1 2 0.00060313 0.00000028 0.00000031 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.87009 2.58611 2.38076 2.37767 2.60425 1.92459 1.93053 2.84317 2.67894 2.67894 2.08652 2.08652 2.66837 2.07247 2.66837 2.07247 2.67295 2.07003 2.67295 2.07003 2.07062 2.93194 2.01099 2.08468 2.08462 2.11389 2.10177 2.10175 2.07966 1.87924 1.86787 1.86789 1.97341 1.97341 1.89608 2.10296 2.08711 2.09309 2.10297 2.08711 2.09309 2.09433 2.09372 2.09513 2.09433 2.09372 2.09513 2.09211 2.09554 2.09554 2.18312 1.95794 2.14213 2.19282 2.16886 1.92151 -3.14135 1.01526 -1.01476 0.00015 3.14137 -0.00006 -3.14152 -3.14158 0.00015 -1.57113 0.48851 2.65238 1.57088 -2.65265 -0.48878 3.13819 0.00397 -0.00382 -3.13805 -3.13819 -0.00397 0.00383 3.13804 0.00248 -3.13957 3.13668 -0.00537 -0.00249 3.13956 -3.13668 0.00537 -0.00109 3.13985 3.14096 -0.00128 0.00110 -3.13984 -3.14096 0.00129 0.00069 -3.14104 -3.14127 0.00019 0.00007 0.00008 0.00000 -0.00003 0.00003 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00013 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 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 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00001 -0.00016 0.00012 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00004 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00009 -0.00005 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00010 0.00006 0.00005 -0.00008 -0.00008 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00009 0.00004 0.00005 0.00007 -0.00012 0.00000 0.00001 -0.00001 -0.00011 0.00011 0.00005 -0.00006 0.00007 -0.00003 0.00001 0.00009 -0.00008 -0.00001 0.00008 -0.00009 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00002 -0.00007 0.00004 0.00014 0.00025 0.00030 0.00005 -0.00001 -0.00005 0.00007 0.00004 -0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00042 0.00000 0.00004 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00012 -0.00002 -0.00003 -0.00006 -0.00006 0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00004 -0.00008 0.00003 0.00005 0.00005 0.00006 0.00004 0.00004 0.00016 0.00009 -0.00009 -0.00016 -0.00034 0.00000 0.00002 -0.00001 0.00002 0.00004 0.00001 -0.00010 -0.00005 -0.00012 -0.00007 0.00010 0.00005 0.00012 0.00007 0.00004 0.00003 -0.00001 -0.00003 -0.00004 -0.00002 0.00000 0.00002 0.00004 -0.00005 0.00005 -0.00003 -0.00004 0.00005 -0.00006 0.00003 -0.00129 -0.00111 -0.00117 -0.00100 0.00015 0.00018 -0.00004 -0.00006 0.00007 0.00006 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00051 -0.00005 0.00004 0.00002 -0.00006 0.00001 0.00001 -0.00002 0.00022 0.00004 0.00003 -0.00013 -0.00013 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00009 0.00008 -0.00003 0.00009 -0.00006 0.00005 0.00007 0.00003 -0.00007 0.00026 0.00014 -0.00015 -0.00009 -0.00037 0.00001 0.00011 -0.00009 0.00002 0.00012 -0.00008 -0.00009 -0.00006 -0.00010 -0.00007 0.00009 0.00007 0.00010 0.00008 0.00004 0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00004 -0.00001 -0.00003 0.00002 -0.00005 0.00001 -0.00136 -0.00108 -0.00103 -0.00075 2.87024 2.58629 2.38073 2.37762 2.60432 1.92465 1.93053 2.84318 2.67896 2.67896 2.08652 2.08652 2.66839 2.07249 2.66839 2.07249 2.67297 2.07004 2.67297 2.07004 2.07063 2.93245 2.01094 2.08472 2.08464 2.11383 2.10178 2.10176 2.07964 1.87946 1.86791 1.86791 1.97327 1.97327 1.89609 2.10298 2.08710 2.09308 2.10298 2.08710 2.09308 2.09432 2.09373 2.09514 2.09432 2.09373 2.09514 2.09212 2.09553 2.09553 2.18312 1.95785 2.14221 2.19279 2.16895 1.92145 -3.14130 1.01533 -1.01473 0.00008 -3.14155 0.00007 3.14152 3.14152 -0.00022 -1.57113 0.48863 2.65229 1.57090 -2.65253 -0.48886 3.13810 0.00391 -0.00393 -3.13812 -3.13810 -0.00390 0.00393 3.13812 0.00252 -3.13955 3.13668 -0.00538 -0.00252 3.13954 -3.13669 0.00538 -0.00106 3.13982 3.14101 -0.00130 0.00106 -3.13982 -3.14101 0.00130 -0.00067 3.14107 3.14089 -0.00056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000019 0.003145 0.000603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.040676e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 6 12 12 13 13 21 22 6 7 8 14 15 9 16 10 17 11 18 11 19 20 13 1.5188 1.3685 1.2598 1.2582 1.3781 1.0184 1.0216 1.5045 1.4176 1.4176 1.1041 1.1041 1.412 1.0967 1.412 1.0967 1.4145 1.0954 1.4145 1.0954 1.0957 1.5515 -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|-DE/DX = 0.0001 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 6 13 13 21 6 6 7 1 1 1 5 5 14 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 1 2 3 3 4 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 12 21 22 22 7 8 8 5 14 15 14 15 15 9 16 16 10 17 17 11 18 18 11 19 19 10 20 20 2 13 13 4 12 12 115.221 119.4434 119.4398 121.1168 120.4226 120.4217 119.1557 107.6727 107.0211 107.022 113.0679 113.0679 108.6376 120.491 119.5827 119.9249 120.4911 119.5826 119.9249 119.9963 119.9614 120.0423 119.9963 119.9615 120.0423 119.8693 120.0653 120.0654 125.0834 112.1816 122.735 125.6392 124.2664 110.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 6 6 21 21 22 22 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 16 16 5 5 17 17 7 7 18 18 8 8 19 19 1 1 2 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 6 6 6 12 12 13 13 13 13 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 5 14 15 2 13 3 12 3 12 1 14 15 1 14 15 9 16 9 16 10 17 10 17 11 18 11 18 11 19 11 19 10 20 10 20 9 20 9 20 3 4 3 -179.9859 58.1703 -58.1415 0.0089 -180.0125 -0.0035 180.0044 180.0009 0.0088 -90.0193 27.9898 151.9704 90.0051 -151.9858 -28.0052 179.8051 0.2273 -0.219 -179.7968 -179.8048 -0.2275 0.2192 179.7966 0.1421 -179.8842 179.7185 -0.3079 -0.1426 179.8838 -179.7185 0.3079 -0.0625 179.9 179.9638 -0.0736 0.0628 -179.8998 -179.9636 0.0738 0.0395 180.0316 180.0187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10119999999995 AuxInfo=1/0/N:11,9,10,7,8,6,5,13,12,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1s5;s5;s5;s7;s8;s9s10;s1s2;s3s4s12;s6;s6;s7;s8;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265510 0.000000 2.722961 3.547421 0.000000 3.590282 2.777944 2.283335 0.000000 2.341792 4.152289 4.778746 5.931976 0.000000 1.480306 2.710235 4.203248 4.829842 1.498580 0.000000 3.169113 4.989567 5.316790 6.614979 1.402935 2.513554 0.000000 3.168946 4.989409 5.316557 6.614526 1.402935 2.513552 2.429347 0.000000 4.376554 6.336397 6.261124 7.805020 2.423875 3.796469 1.397486 2.799791 0.000000 4.376435 6.336274 6.260928 7.804639 2.423875 3.796468 2.799791 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0.05579 0.00000 0.01832 -0.03710 0.00001 0.02450 -0.00004 0.08061 -0.00001 -0.02983 -0.00004 0.02639 -0.00010 -0.04746 0.00000 -0.00016 -0.12473 -1.00038 -0.13363 0.14005 1.14449 1.20072 -0.13471 -0.00006 0.00006 0.28164 0.00002 -0.11258 -0.01275 -0.15855 0.00008 -0.51363 -0.06337 -0.00026 -0.23205 -1.23747 -0.00209 -0.07812 -0.06975 -0.00005 -0.17351 -0.00026 0.03296 -0.00003 -0.10773 -0.00005 0.09574 0.08762 -0.00177 0.00009 -0.01105 0.00008 -0.05906 0.01960 -0.08060 0.05749 -0.00034 0.00752 -0.75140 0.11484 0.32377 -0.00038 -0.49874 0.37747 -0.01066 -0.00010 0.09904 -0.02705 0.00007 0.00010 -0.34146 0.00022 -0.50315 0.00034 -0.14551 -1.97877 -0.10482 0.81349 0.00000 -1.06344 0.55192 -0.00034 -0.49357 -1.54171 0.19312 -0.41841 0.00019 -0.25795 -0.00313 0.22535 0.07772 0.00003 0.12801 -0.00006 0.63405 0.28014 -0.06366 0.19874 0.13547 0.16133 -0.00580 -0.00362 0.01809 0.01530 0.00000 0.00714 -0.00584 0.00001 -0.00470 -0.03952 0.02362 -0.00210 0.00306 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85920 0.95820 0.87601 1.00889 1.18316 1.23747 0.14531 0.35274 0.44551 1.13245 0.85922 0.97342 0.83595 1.28369 1.10846 1.01776 0.41842 0.21694 0.37238 1.13245 0.85922 0.97667 0.82570 1.29734 1.09738 1.01312 0.40853 0.20228 0.35239 1.15912 0.83132 0.82842 0.71610 0.96684 1.00951 1.17317 0.17850 0.20804 0.53974 1.17434 0.81395 0.75724 0.37108 0.87516 0.80568 0.92983 -0.09066 0.10377 -0.24528 1.17439 0.81405 0.74711 0.70588 0.80883 0.80760 0.98921 0.05953 0.08684 0.27602 1.17438 0.81403 0.75527 0.53675 0.89559 0.79440 0.93466 0.10804 0.21404 0.16078 1.17438 0.81403 0.75527 0.53675 0.89559 0.79439 0.93466 0.10807 0.21394 0.16082 1.17439 0.81413 0.75689 0.50460 0.89170 0.78971 0.93996 0.06172 0.19571 0.09713 1.17439 0.81413 0.75690 0.50460 0.89169 0.78972 0.93996 0.06167 0.19580 0.09709 1.17440 0.81414 0.75735 0.51811 0.90742 0.79186 0.91829 0.16562 0.22032 -0.03452 1.17454 0.81402 0.81333 0.22660 0.83931 0.90782 0.74341 0.08975 0.07671 0.15027 1.17450 0.81413 0.79536 0.23474 0.86351 0.89279 0.75641 0.09578 0.10646 0.15360 0.51192 0.24775 0.51192 0.24775 0.51880 0.24417 0.51880 0.24416 0.51890 0.24865 0.51890 0.24865 0.51875 0.24632 0.49300 0.16536 0.48932 0.16514 0.1825 1.7732 0.0019 1.7825 -51.8525 -84.5446 -68.2424 2.7903 0.0073 -0.0097 16.3606 -16.3314 -0.0292 2.7903 0.0073 -0.0097 104.5015 5.5635 0.0076 -14.4855 -36.0802 0.0115 -13.2715 0.5777 0.0093 0.0000 -2571.8664 -498.0911 -296.7965 15.4286 0.1932 1.6551 -0.0376 0.0341 -0.0327 -698.6370 -611.4091 -129.6023 -0.0550 0.0112 11.5925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:11,9,10,7,8,6,5,13,12,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1s5;s5;s5;s7;s8;s9s10;s1s2;s3s4s12;s6;s6;s7;s8;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332801 0.000000 2.785912 3.613714 0.000000 3.608473 2.716393 2.345838 0.000000 2.440854 4.233805 4.995084 6.040760 0.000000 1.518788 2.761196 4.304296 4.842518 1.504543 0.000000 3.284919 5.092348 5.577506 6.768251 1.417634 2.536418 0.000000 3.284774 5.091938 5.577341 6.767506 1.417635 2.536407 2.444903 0.000000 4.511652 6.460921 6.576737 8.010677 2.456613 3.835050 1.412042 2.824842 0.000000 4.511544 6.460595 6.576593 8.010044 2.456613 3.835042 2.824843 1.412040 2.448307 0.000000 5.015816 7.048362 7.025312 8.566631 2.838510 4.343051 2.447780 2.447779 1.414463 1.414464 0.000000 1.368511 1.259845 2.487683 2.403246 3.699216 2.439440 4.523911 4.523622 5.818924 5.818697 6.370609 0.000000 2.425547 2.471518 1.258211 1.378109 4.855957 3.829823 5.561168 5.560720 6.739079 6.738706 7.258792 1.551516 0.000000 2.123113 2.683549 4.736953 4.968174 2.187367 1.104138 2.717043 3.430460 4.108430 4.612053 4.883044 2.673946 4.118294 0.000000 2.123124 2.683061 4.737026 4.967601 2.187368 1.104138 3.430422 2.717084 4.612021 4.108452 4.883036 2.673751 4.118046 1.793727 0.000000 3.370932 4.907937 5.536436 6.553670 2.178881 2.742535 1.096706 3.438712 2.177546 3.921540 3.441212 4.421538 5.437940 2.509103 3.753467 0.000000 3.370677 4.907178 5.536137 6.552300 2.178881 2.742515 3.438712 1.096706 3.921539 2.177545 3.441211 4.421011 5.437123 3.753523 2.509186 4.344539 0.000000 5.324208 7.221657 7.227952 8.692965 3.447534 4.711783 2.176868 3.920253 1.095413 3.441565 2.179917 6.582807 7.437237 4.810704 5.562493 2.506223 5.016950 0.000000 5.324045 7.221140 7.227718 8.691929 3.447534 4.711771 3.920254 2.176867 3.441564 1.095413 2.179917 6.582450 7.436636 5.562539 4.810740 5.016950 2.506223 4.347673 0.000000 6.073097 8.139334 7.942941 9.588741 3.934234 5.438775 3.440868 3.440867 2.180422 2.180424 1.095724 7.435135 8.260806 5.959185 5.959176 4.346420 4.346420 2.511814 2.511815 0.000000 4.473724 3.732660 2.615393 1.018447 6.914072 5.789471 7.597269 7.596490 8.788718 8.788040 9.329574 3.363179 2.077563 5.939767 5.939219 7.375634 7.374204 9.438632 9.437511 10.319980 0.000000 3.830937 2.279993 3.238255 1.021593 6.165931 4.818616 6.940968 6.940077 8.258112 8.257359 8.845465 2.479087 2.080096 4.811204 4.810398 6.684636 6.682988 8.957400 8.956167 9.903665 1.776585 0.000000 2.0447751 0.3299510 0.3170790 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= 144 144 144 144 144 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4217 LenP2D= 14433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.13D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 144 144 144 144 144 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -627.713766215217 -627.583734717478 0.130031497739 -627.919037001892 -0.335302284414 -627.950440931451 -0.031403929559 -627.993409071521 -0.042968140070 -628.001611982199 -0.008202910678 -628.001929169017 -0.000317186818 -628.001965408814 -0.000036239798 -628.001970768975 -0.000005360161 -628.001937332496 0.000033436479 -628.001937004225 0.000000328271 -628.001937619459 -0.000000615235 -628.001937663594 -0.000000044134 -628.001937717228 -0.000000053634 -628.001937718909 -0.000000001681 -628.001937718962 -0.000000000053 -628.001937718975 -0.000000000014 -628.001937718969 0.000000000007 -628.001937719 18 6.257945448512e+02 -2.928943863347e+03 9.449425387031e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.18145602e-02 6.97619459e-01 7.60155153e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.005584596 -0.016498532 -0.000006819 0.029680707 0.063979384 0.000034396 -0.030237360 -0.067068038 -0.000057359 0.000170165 0.007801066 -0.000008824 0.004550914 0.012528582 0.000002715 -0.003129415 0.001499662 0.000002251 0.001872982 0.001722784 -0.004414454 0.001873384 0.001718188 0.004416332 -0.003891653 -0.003155358 -0.009763707 -0.003887084 -0.003165625 0.009762630 -0.009344264 -0.004581538 -0.000001513 -0.007837728 -0.053959641 -0.000048868 0.032353972 0.056035364 0.000086492 -0.001688978 0.001498730 0.000718338 -0.001688242 0.001498934 -0.000717186 0.002398419 0.001934360 -0.003827844 0.002399214 0.001930162 0.003829210 -0.002166647 -0.001071351 -0.003797263 -0.002165441 -0.001075144 0.003796401 -0.004212603 -0.001894330 -0.000000533 0.002768360 -0.009664151 -0.000005307 -0.002234105 0.009986490 0.000000913 0.067068038 0.016890380 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -628.012787668620 -628.012808659929 -0.000020991309 -628.012807680400 0.000000979530 -628.012808820623 -0.000001140223 -628.012808827988 -0.000000007365 -628.012808832896 -0.000000004908 -628.012808833146 -0.000000000250 -628.012808833211 -0.000000000065 -628.012808833198 0.000000000012 -628.012808833 9 6.250646054787e+02 -2.904043153824e+03 9.329412957659e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V -18.824416 -18.782146 -18.751540 -14.034618 -10.045387 -10.024539 -9.970896 -9.927152 -9.917142 -9.917118 -9.916896 -9.915772 -9.915730 -1.029312 -0.960438 -0.950055 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1.705047 1.475247 1.730587 2.015288 2.227298 1.854063 2.221486 2.512959 1.965053 2.084724 2.127217 2.436214 2.330905 1.966260 3.207983 2.254454 2.164571 2.082026 2.999782 2.364903 1.846959 2.700500 2.369723 2.836195 2.479618 2.462964 2.530560 2.850262 2.648293 2.864698 2.735937 2.953137 2.955834 2.962170 2.849547 3.107748 3.022064 2.907257 3.060092 2.826585 2.613589 2.642873 2.900252 2.548232 2.830128 2.658018 3.313878 2.837067 2.937006 5.100295 5.107480 5.307250 57.414846 57.411486 57.390641 57.399548 57.406496 57.399008 57.387243 57.395245 57.381272 80.074891 105.849060 105.844069 105.842897 6.250646054787D+02 PT791.200S 2018-03-14T07:00:06.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N C C C C C C C C C H H H H H H H H H -0.198908 -0.218684 -0.165091 -0.610765 0.504898 -0.469473 -0.387934 -0.387902 -0.225935 -0.225935 -0.232981 0.164234 0.112738 0.240329 0.240327 0.237039 0.237040 0.232450 0.232449 0.234931 0.341635 0.345540 0.00000 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1.10108 1.13495 1.15573 1.22519 1.29257 1.30907 1.32873 1.47730 1.61308 1.68221 1.74302 22.28327 22.31235 22.50313 22.51017 22.54292 22.58498 22.64706 22.65805 22.76684 31.42187 41.49435 41.51224 41.54208 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82442 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1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 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0.0396 -16.2037 1.9525 0.0192 -0.0045 -2694.4035 -490.7455 -300.2463 57.9195 0.3220 31.1560 -0.0598 0.0364 -0.0463 -758.5511 -646.3110 -129.3489 -0.0822 0.0385 15.2898 0 -628.0128088 5.854E-9 2.938E-5 13.2186718,-13.2970233,0.0783514,3.3573529,0.0099723,-0.0101185 C01 [X(C9H9N1O3)] -0.1131235 0.8355318 0.0013429 @ -0.000019540 -0.000076717 -0.000010659 -0.000006168 0.000005455 -0.000011181 0.000020400 0.000022110 0.000006166 0.000002727 0.000024267 0.000007226 0.000013747 0.000030071 -0.000000263 -0.000027408 0.000019422 -0.000003006 -0.000005759 0.000000430 0.000000579 -0.000005625 0.000000237 -0.000000811 -0.000001571 -0.000004240 -0.000011584 -0.000001970 -0.000004525 0.000011644 0.000000552 -0.000004189 0.000000170 0.000009205 0.000147518 0.000040793 0.000023912 -0.000142024 -0.000026904 -0.000011598 -0.000001486 -0.000001629 -0.000009994 -0.000001989 0.000002321 0.000002564 0.000002807 -0.000005910 0.000002504 0.000003143 0.000006153 -0.000002095 -0.000002196 -0.000003562 -0.000002162 -0.000002087 0.000003661 -0.000005392 -0.000003422 0.000000062 0.000024272 -0.000013150 0.000000616 -0.000000601 0.000000565 -0.000003882 170.10119999999995 AuxInfo=1/0/N:11,9,10,7,8,6,5,13,12,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1s5;s5;s5;s7;s8;s9s10;s1s2;s3s4s12;s6;s6;s7;s8;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000272730 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,5,13,12,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1s5;s5;s5;s7;s8;s9s10;s1s2;s3s4s12;s6;s6;s7;s8;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19808.inp" -scrdir="/scratch/" chk=000272730-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 000272730 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000147 0.000029 0.002641 0.001050 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.086378e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 718.0244349467 148 348 148 47 47 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 22 22 22 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 0 170.10119999999995 AuxInfo=1/0/N:11,9,10,7,8,6,5,13,12,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1s5;s5;s5;s7;s8;s9s10;s1s2;s3s4s12;s6;s6;s7;s8;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332801 0.000000 2.785913 3.613715 0.000000 3.608474 2.716394 2.345838 0.000000 2.440853 4.233805 4.995084 6.040760 0.000000 1.518787 2.761196 4.304296 4.842518 1.504542 0.000000 3.284919 5.092349 5.577506 6.768252 1.417634 2.536418 0.000000 3.284774 5.091939 5.577342 6.767507 1.417635 2.536407 2.444902 0.000000 4.511652 6.460921 6.576738 8.010678 2.456613 3.835051 1.412042 2.824842 0.000000 4.511543 6.460594 6.576593 8.010044 2.456613 3.835041 2.824841 1.412040 2.448306 0.000000 5.015816 7.048363 7.025312 8.566632 2.838511 4.343051 2.447779 2.447779 1.414462 1.414464 0.000000 1.368511 1.259846 2.487683 2.403246 3.699216 2.439440 4.523911 4.523623 5.818924 5.818696 6.370609 0.000000 2.425548 2.471518 1.258211 1.378109 4.855957 3.829822 5.561168 5.560721 6.739080 6.738706 7.258793 1.551516 0.000000 2.123112 2.683549 4.736954 4.968174 2.187367 1.104138 2.717044 3.430460 4.108431 4.612052 4.883044 2.673946 4.118295 0.000000 2.123123 2.683061 4.737026 4.967602 2.187367 1.104138 3.430422 2.717084 4.612021 4.108451 4.883036 2.673751 4.118046 1.793727 0.000000 3.370931 4.907938 5.536436 6.553669 2.178881 2.742535 1.096707 3.438712 2.177547 3.921539 3.441212 4.421538 5.437939 2.509103 3.753467 0.000000 3.370676 4.907178 5.536138 6.552300 2.178881 2.742515 3.438711 1.096706 3.921538 2.177544 3.441211 4.421011 5.437123 3.753523 2.509186 4.344539 0.000000 5.324208 7.221658 7.227952 8.692966 3.447534 4.711783 2.176868 3.920254 1.095413 3.441565 2.179917 6.582807 7.437237 4.810704 5.562494 2.506223 5.016949 0.000000 5.324044 7.221140 7.227718 8.691929 3.447535 4.711772 3.920254 2.176867 3.441564 1.095413 2.179917 6.582450 7.436636 5.562539 4.810740 5.016950 2.506222 4.347673 0.000000 6.073096 8.139335 7.942941 9.588741 3.934235 5.438775 3.440867 3.440867 2.180421 2.180424 1.095724 7.435134 8.260806 5.959184 5.959175 4.346420 4.346420 2.511814 2.511815 0.000000 4.473724 3.732660 2.615393 1.018447 6.914072 5.789471 7.597270 7.596491 8.788718 8.788039 9.329574 3.363179 2.077563 5.939768 5.939218 7.375633 7.374204 9.438632 9.437510 10.319980 0.000000 3.830937 2.279993 3.238255 1.021594 6.165930 4.818615 6.940968 6.940077 8.258112 8.257358 8.845465 2.479086 2.080095 4.811204 4.810398 6.684635 6.682988 8.957400 8.956167 9.903664 1.776585 0.000000 C9H9NO3 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 0 170.10119999999995 AuxInfo=1/0/N:11,9,10,7,8,6,5,13,12,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1s5;s5;s5;s7;s8;s9s10;s1s2;s3s4s12;s6;s6;s7;s8;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.0447753 0.3299510 0.3170790 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= 4656 NPrTT= 24171 LenC2= 4217 LenP2D= 14433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.13D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 144 144 144 144 144 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -627.725440216963 -627.791528721135 -0.066088504172 -627.886216674354 -0.094687953219 -627.309262238647 0.576954435707 -627.961981542755 -0.652719304108 -628.001744381346 -0.039762838591 -628.011842150566 -0.010097769220 -628.012603338215 -0.000761187649 -628.012747459528 -0.000144121313 -628.012759862360 -0.000012402832 -628.012810199197 -0.000050336837 -628.012810046356 0.000000152841 -628.012810338660 -0.000000292304 -628.012810480855 -0.000000142194 -628.012810508047 -0.000000027192 -628.012810509394 -0.000000001348 -628.012810509430 -0.000000000036 -628.012810509452 -0.000000000022 -628.012810509446 0.000000000006 -628.012810509 19 6.250645987548e+02 -2.904043114317e+03 9.329412701057e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 402653184 MDV= 341775008 LenX= 341775008 LenY= 341752663 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452402. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.88D-15 1.45D-09 XBig12= 2.56D+02 8.36D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.88D-15 1.45D-09 XBig12= 6.99D+01 2.43D+00. 66 vectors produced by pass 2 Test12= 6.88D-15 1.45D-09 XBig12= 3.41D-01 8.64D-02. 66 vectors produced by pass 3 Test12= 6.88D-15 1.45D-09 XBig12= 1.86D-04 1.88D-03. 50 vectors produced by pass 4 Test12= 6.88D-15 1.45D-09 XBig12= 8.08D-08 3.70D-05. 9 vectors produced by pass 5 Test12= 6.88D-15 1.45D-09 XBig12= 5.98D-12 3.16D-07. 2 vectors produced by pass 6 Test12= 6.88D-15 1.45D-09 XBig12= 1.36D-15 5.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 325 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.152 22.510 83.969 -0.013 -0.002 92.353 253.487 76.498 175.325 -0.038 -0.020 181.463 (Enter /mnt/data/applications/G09/g09/l716.exe) PT679.500S 2018-03-14T07:03:02.000+01:00 -18.82442 -18.78215 -18.75154 -14.03462 -10.04539 -10.02454 -9.97090 -9.92715 -9.91714 -9.91712 -9.91690 -9.91577 -9.91573 -1.02931 -0.96044 -0.95005 -0.84263 -0.78932 -0.72078 -0.68454 -0.65642 -0.60937 -0.55726 -0.54439 -0.52441 -0.51070 -0.47360 -0.45252 -0.44819 -0.42364 -0.41606 -0.41324 -0.38435 -0.38427 -0.37615 -0.36749 -0.34228 -0.33548 -0.32379 -0.30940 -0.30928 -0.27591 -0.27003 -0.24334 -0.23641 -0.23547 -0.20984 -0.10029 -0.05881 -0.04672 0.02070 0.04191 0.06304 0.08344 0.08977 0.09702 0.11516 0.12457 0.13132 0.14354 0.14426 0.15357 0.16480 0.17439 0.19376 0.21148 0.21721 0.22609 0.24234 0.25426 0.25989 0.26660 0.27766 0.28554 0.30207 0.31335 0.32096 0.33114 0.33671 0.35023 0.35070 0.36143 0.36714 0.39258 0.39279 0.39706 0.40115 0.41715 0.43119 0.44861 0.45547 0.46845 0.47106 0.47346 0.48219 0.50209 0.52164 0.52775 0.59579 0.60120 0.61118 0.61817 0.64880 0.65378 0.69867 0.70333 0.72037 0.76457 0.76919 0.76950 0.80115 0.83106 0.85608 0.85677 0.87760 0.90542 0.91433 0.94142 0.95386 0.97081 0.99707 1.02266 1.06022 1.08981 1.10108 1.13495 1.15573 1.22519 1.29257 1.30907 1.32874 1.47730 1.61308 1.68221 1.74302 22.28327 22.31235 22.50313 22.51017 22.54292 22.58499 22.64706 22.65805 22.76684 31.42187 41.49435 41.51224 41.54208 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 O O O N C C C C C C C C C H H H H H H H H H -0.206139 -0.261607 -0.203910 -0.601236 0.483829 -0.448667 -0.378024 -0.378005 -0.222033 -0.222034 -0.227900 0.194442 0.127191 0.241006 0.241010 0.233485 0.233484 0.230317 0.230316 0.232304 0.345655 0.356515 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.206139 -0.261607 -0.203910 0.100934 0.483829 0.033349 -0.144539 -0.144520 0.008284 0.008282 0.004404 0.194442 0.127191 0.00000 1.22003418e-01 -8.34277371e-01 9.68749352e-04 1.56152457e+02 2.25099893e+01 8.39692823e+01 -1.27580738e-02 -1.57306021e-03 9.23530669e+01 -5.4885 -3.1125 -0.0012 -0.0008 -0.0007 3.4560 6.3052 18.2155 59.6334 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 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 -5.4175 14.7711 59.6257 70.5450 136.7860 156.6608 227.2837 294.9430 321.7321 383.1015 402.4027 451.0822 475.7168 519.6987 573.7159 604.7881 615.5079 617.6279 642.6929 700.7041 755.2290 774.2804 785.9214 847.2301 852.2825 872.2761 931.3627 940.6749 977.2973 991.1491 998.9393 1027.3164 1061.9191 1089.4025 1168.2714 1174.3612 1189.0299 1189.4267 1229.6230 1312.4711 1326.5022 1350.2805 1387.5741 1441.8833 1464.8574 1488.6370 1557.4867 1597.4164 1604.1937 1618.5273 1663.8263 3018.6502 3085.4185 3124.2420 3125.9764 3137.8279 3151.6074 3167.0611 3506.6961 3670.6720 3.9737 5.9696 6.0752 7.4692 5.3346 6.2621 7.0664 5.0293 2.1787 4.5278 2.7829 3.4258 5.0023 5.3202 4.9741 3.8042 1.4842 5.4349 1.0911 1.7854 1.9707 11.6015 5.9549 5.2183 1.2487 5.1176 1.5749 1.6428 1.3955 5.9027 1.3426 2.1710 2.0035 1.5184 5.9253 1.0543 1.1391 1.0868 2.2656 2.8491 1.2736 1.7025 8.8315 2.2015 1.1029 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