Gaussian 09 GINC-KIMIK2031 CBGUSER 000069853 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 134.1137 0 1 AuxInfo=1/0/N:7,8,10,11,9,5,6,3,4,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26NC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s5s6;s1;s1;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18931.inp" -scrdir="/scratch/" chk=000069853.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 000069853 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 12 12 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 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 2 0 0 0 0 0 0 0 0 0 0 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 R26 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 2 10 11 3 4 5 7 6 8 9 12 9 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.4144 1.4474 1.4475 1.3948 1.3947 1.3949 1.4942 1.3949 1.4944 1.3948 1.0869 1.3949 1.0869 1.0945 1.0944 1.0958 1.0957 1.0944 1.0944 1.0861 1.0955 1.0954 1.0944 1.0945 1.0956 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 10 1 1 3 2 2 5 2 2 6 3 3 9 4 4 9 3 3 3 14 14 15 4 4 4 17 17 18 5 5 6 1 1 1 21 21 22 1 1 1 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 11 11 3 4 4 5 7 7 6 8 8 9 12 12 9 13 13 14 15 16 15 16 16 17 18 19 18 19 19 6 20 20 21 22 23 22 23 23 24 25 26 25 26 26 120.289 120.2837 119.4242 120.0009 119.9968 120.0023 120.0022 121.2082 118.7896 120.0038 121.2182 118.7781 119.9971 120.9889 119.014 119.9954 120.9919 119.0126 110.9479 110.56 111.6754 109.472 106.8715 107.1677 111.6566 110.9889 110.5558 106.8318 107.1758 109.4838 119.9993 120.0004 120.0004 111.723 110.8625 110.3949 107.4011 108.2662 108.0539 110.3349 111.764 110.8889 108.2406 108.0593 107.4138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 2 2 2 11 11 11 2 2 2 10 10 10 1 1 4 4 1 1 3 3 2 2 7 7 2 2 2 5 5 5 2 2 8 8 2 2 2 6 6 6 3 3 12 12 4 4 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 2 2 2 2 10 10 10 10 10 10 11 11 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 4 3 4 21 22 23 21 22 23 24 25 26 24 25 26 5 7 5 7 6 8 6 8 9 12 9 12 14 15 16 14 15 16 9 13 9 13 17 18 19 17 18 19 6 20 6 20 5 20 5 20 90.0007 -89.9476 -90.6346 89.4172 -30.7661 -150.5248 89.7704 149.8637 30.105 -89.5999 90.5417 -29.9488 -149.7688 -90.0881 149.4215 29.6015 -179.9388 0.0009 0.0095 179.9492 179.9483 -0.0526 0.0 179.9991 -0.0142 -179.9873 -179.9554 0.0715 -57.2868 64.3685 -176.4018 122.6536 -115.691 3.5387 -0.0048 -179.9642 179.9961 0.0367 -175.8584 -56.7784 64.9168 4.1407 123.2207 -115.0841 0.0095 -179.9959 179.9831 -0.0223 0.0 -179.9946 179.9602 -0.0344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 156 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= 4656 NPrTT= 23281 LenC2= 4526 LenP2D= 16020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.45D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00352 0.00441 0.01029 0.01346 0.01399 0.01651 0.01994 0.02070 0.02155 0.02156 0.02161 0.02179 0.02401 0.03144 0.06400 0.07111 0.07149 0.07240 0.07300 0.07362 0.07477 0.07753 0.15156 0.15624 0.15879 0.15947 0.15991 0.15996 0.16000 0.16002 0.16007 0.16021 0.16099 0.16152 0.16275 0.16643 0.18366 0.22062 0.23435 0.23479 0.24195 0.24976 0.25184 0.25318 0.32979 0.33265 0.34038 0.34105 0.34125 0.34172 0.34187 0.34267 0.34277 0.34302 0.34385 0.34442 0.34581 0.35115 0.35177 0.35280 0.36075 0.38048 0.38695 0.38806 0.43330 0.43537 0.45202 0.46464 0.47774 0.51817 0.65907 RFO step: Lambda=-1.15967053D-07. 1 2 0.00091961 0.00000067 0.00000059 0.00000010 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 R26 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 2.70644 2.76519 2.76943 2.71170 2.70986 2.67534 2.86872 2.67685 2.87285 2.66679 2.07328 2.66637 2.07343 2.08763 2.09389 2.08606 2.08579 2.08848 2.09166 2.07051 2.08365 2.09889 2.10670 2.09956 2.08168 2.10694 2.12463 2.11216 2.02331 2.07767 2.11495 2.09051 2.08088 2.11116 2.09054 2.07953 2.12014 2.08252 2.11509 2.07585 2.09185 2.11620 2.07557 2.09101 1.92755 1.96090 1.93471 1.86497 1.90282 1.87021 1.92858 1.93736 1.96611 1.88929 1.87304 1.86611 2.08369 2.09999 2.09951 1.91849 1.91568 1.98919 1.87816 1.88790 1.87071 1.94772 1.92171 1.95417 1.88742 1.87477 1.87510 2.22118 -0.90890 -1.15898 1.99412 -0.35194 -2.41445 1.77053 3.01678 0.95428 -1.14393 2.32103 0.22490 -1.85993 -1.04594 3.14111 1.05629 -3.12861 -0.02449 0.00163 3.10576 3.10406 -0.08594 -0.02594 3.06724 0.02019 3.13132 -3.08438 0.02674 -0.59647 1.48391 -2.70733 2.50745 -1.69536 0.39658 0.02943 3.14009 -3.06480 0.04585 -2.81368 -0.71740 1.37470 0.27942 2.37570 -1.81539 -0.01719 3.12671 -3.12803 0.01586 -0.00809 3.13120 -3.11847 0.02082 0.00004 0.00007 0.00003 0.00006 0.00015 0.00007 0.00005 0.00005 0.00005 0.00005 0.00001 0.00008 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00003 -0.00004 0.00000 0.00005 -0.00005 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00007 0.00009 0.00014 0.00019 0.00007 0.00006 0.00006 0.00009 0.00005 0.00002 0.00009 0.00002 0.00005 0.00005 0.00002 0.00002 0.00008 0.00001 0.00002 0.00004 -0.00002 0.00002 0.00001 0.00003 -0.00004 0.00016 -0.00005 -0.00010 0.00001 0.00007 -0.00008 0.00003 0.00014 -0.00017 0.00001 0.00016 -0.00017 0.00006 -0.00003 -0.00002 0.00006 -0.00004 -0.00002 0.00007 0.00011 -0.00008 -0.00006 0.00001 -0.00004 -0.00007 0.00000 0.00019 0.00001 0.00001 -0.00016 -0.00007 0.00003 0.00004 -0.00001 -0.00008 0.00001 -0.00002 0.00002 0.00008 -0.00002 0.00007 -0.00014 -0.00002 0.00007 0.00004 0.00039 0.00038 0.00042 0.00041 -0.00027 -0.00019 -0.00024 -0.00031 -0.00022 -0.00028 -0.00015 -0.00017 -0.00017 -0.00008 -0.00010 -0.00011 -0.00005 -0.00011 -0.00004 -0.00010 0.00012 -0.00006 0.00010 -0.00007 -0.00005 -0.00004 0.00000 0.00001 0.00087 0.00090 0.00087 0.00081 0.00085 0.00081 -0.00007 -0.00006 0.00009 0.00011 -0.00130 -0.00133 -0.00140 -0.00147 -0.00150 -0.00157 0.00008 0.00010 0.00007 0.00009 -0.00002 -0.00004 -0.00003 -0.00005 -0.00009 0.00005 -0.00001 -0.00009 0.00006 0.00001 0.00001 -0.00005 -0.00004 -0.00004 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00005 0.00003 0.00001 -0.00005 0.00008 0.00015 0.00004 0.00010 -0.00007 -0.00003 0.00002 -0.00005 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00005 0.00004 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00003 0.00005 -0.00012 0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00010 -0.00015 -0.00003 0.00002 0.00007 0.00016 -0.00004 -0.00013 -0.00004 -0.00001 0.00006 -0.00054 -0.00047 0.00082 0.00088 0.00159 0.00156 0.00150 0.00029 0.00026 0.00020 -0.00193 -0.00196 -0.00193 -0.00064 -0.00067 -0.00064 -0.00012 -0.00019 -0.00018 -0.00025 0.00006 0.00012 0.00013 0.00018 0.00007 0.00004 0.00014 0.00011 -0.00034 -0.00026 -0.00023 -0.00041 -0.00033 -0.00030 0.00003 -0.00002 -0.00002 -0.00006 -0.00021 -0.00020 -0.00023 -0.00016 -0.00015 -0.00018 0.00009 -0.00001 0.00012 0.00002 -0.00014 -0.00004 -0.00009 0.00001 -0.00008 0.00012 0.00008 0.00004 0.00025 0.00007 0.00007 0.00001 0.00005 0.00001 0.00002 0.00010 0.00002 0.00004 0.00003 0.00004 0.00002 0.00007 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00004 0.00003 -0.00008 0.00024 0.00010 -0.00006 0.00011 0.00000 -0.00011 0.00005 0.00009 -0.00014 0.00002 0.00011 -0.00014 0.00007 -0.00009 0.00002 0.00006 -0.00006 0.00000 0.00010 0.00011 -0.00005 -0.00001 -0.00011 -0.00004 -0.00004 -0.00002 0.00019 0.00002 0.00001 -0.00017 -0.00008 0.00004 0.00004 -0.00002 0.00002 -0.00014 -0.00005 0.00004 0.00015 0.00014 0.00003 -0.00027 -0.00005 0.00006 0.00010 -0.00015 -0.00010 0.00124 0.00129 0.00132 0.00137 0.00126 -0.00002 0.00004 -0.00008 -0.00208 -0.00212 -0.00210 -0.00073 -0.00077 -0.00075 -0.00017 -0.00030 -0.00022 -0.00035 0.00018 0.00005 0.00023 0.00010 0.00002 0.00000 0.00014 0.00012 0.00053 0.00065 0.00064 0.00040 0.00052 0.00051 -0.00004 -0.00007 0.00008 0.00004 -0.00152 -0.00153 -0.00163 -0.00164 -0.00165 -0.00175 0.00017 0.00009 0.00019 0.00011 -0.00016 -0.00008 -0.00012 -0.00004 2.70636 2.76531 2.76951 2.71174 2.71011 2.67541 2.86878 2.67686 2.87291 2.66680 2.07331 2.66647 2.07344 2.08767 2.09392 2.08610 2.08581 2.08856 2.09167 2.07052 2.08367 2.09888 2.10666 2.09961 2.08172 2.10686 2.12487 2.11226 2.02324 2.07778 2.11495 2.09040 2.08092 2.11125 2.09040 2.07954 2.12025 2.08238 2.11515 2.07576 2.09187 2.11626 2.07551 2.09100 1.92765 1.96101 1.93466 1.86496 1.90271 1.87017 1.92855 1.93734 1.96630 1.88931 1.87305 1.86594 2.08360 2.10003 2.09955 1.91847 1.91571 1.98905 1.87811 1.88794 1.87086 1.94785 1.92174 1.95390 1.88737 1.87483 1.87520 2.22103 -0.90900 -1.15774 1.99542 -0.35063 -2.41307 1.77179 3.01676 0.95431 -1.14401 2.31895 0.22277 -1.86202 -1.04667 3.14033 1.05554 -3.12878 -0.02479 0.00142 3.10541 3.10424 -0.08589 -0.02571 3.06735 0.02021 3.13132 -3.08424 0.02686 -0.59594 1.48456 -2.70669 2.50785 -1.69484 0.39710 0.02939 3.14001 -3.06473 0.04589 -2.81520 -0.71893 1.37307 0.27778 2.37405 -1.81714 -0.01702 3.12679 -3.12785 0.01597 -0.00825 3.13112 -3.11859 0.02078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000025 0.003947 0.000920 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.711750e-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 R26 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 2 10 11 3 4 5 7 6 8 9 12 9 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.4322 1.4633 1.4655 1.435 1.434 1.4157 1.5181 1.4165 1.5202 1.4112 1.0971 1.411 1.0972 1.1047 1.108 1.1039 1.1038 1.1052 1.1069 1.0957 1.1026 1.1107 1.1148 1.111 1.1016 1.1149 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 10 1 1 3 2 2 5 2 2 6 3 3 9 4 4 9 3 3 3 14 14 15 4 4 4 17 17 18 5 5 6 1 1 1 21 21 22 1 1 1 24 24 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 11 11 3 4 4 5 7 7 6 8 8 9 12 12 9 13 13 14 15 16 15 16 16 17 18 19 18 19 19 6 20 20 21 22 23 22 23 23 24 25 26 25 26 26 121.7323 121.0181 115.9268 119.0418 121.1777 119.7773 119.2255 120.9605 119.7794 119.1481 121.4751 119.3195 121.1855 118.9372 119.8543 121.2492 118.9213 119.8058 110.4406 112.3511 110.851 106.855 109.0234 107.1549 110.4996 111.0024 112.6501 108.2484 107.3173 106.9203 119.3864 120.3205 120.293 109.9212 109.7605 113.9724 107.6104 108.1686 107.184 111.5959 110.1056 111.9656 108.1414 107.4166 107.4352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 2 2 2 11 11 11 2 2 2 10 10 10 1 1 4 4 1 1 3 3 2 2 7 7 2 2 2 5 5 5 2 2 8 8 2 2 2 6 6 6 3 3 12 12 4 4 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 2 2 2 2 10 10 10 10 10 10 11 11 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 3 4 3 4 21 22 23 21 22 23 24 25 26 24 25 26 5 7 5 7 6 8 6 8 9 12 9 12 14 15 16 14 15 16 9 13 9 13 17 18 19 17 18 19 6 20 6 20 5 20 5 127.2642 -52.0763 -66.4046 114.2549 -20.165 -138.3375 101.4439 172.8486 54.6761 -65.5425 132.9852 12.8856 -106.566 -59.9281 179.9723 60.5207 -179.2563 -1.403 0.0936 177.9469 177.8497 -4.9243 -1.486 175.7401 1.1571 179.4112 -176.722 1.5322 -34.1754 85.0217 -155.1188 143.6661 -97.1369 22.7226 1.6864 179.9138 -175.6003 2.6271 -161.212 -41.1039 78.7644 16.0095 136.1175 -104.0142 -0.9848 179.1472 -179.2232 0.9089 -0.4634 179.4046 -178.6753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 134.1137 AuxInfo=1/0/N:7,8,10,11,9,5,6,3,4,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26NC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s5s6;s1;s1;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.414409 0.000000 2.432879 1.394803 0.000000 2.432749 1.394710 2.415817 0.000000 3.708957 2.415987 1.394908 2.789706 0.000000 3.708867 2.415927 2.789693 1.394909 2.416017 0.000000 2.876749 2.517537 1.494226 3.794178 2.487180 4.283703 0.000000 2.876856 2.517693 3.794397 1.494354 4.283840 2.487144 5.035033 0.000000 4.204125 2.789717 2.415963 2.416024 1.394847 1.394939 3.774212 3.774310 0.000000 1.447424 2.482076 3.331269 3.330725 4.579108 4.578763 3.521863 3.521519 5.089425 0.000000 1.447473 2.482052 3.336243 3.326489 4.583403 4.576250 3.531702 3.512385 5.090483 2.499750 0.000000 4.594912 3.407479 2.165229 3.876455 1.086864 3.394227 2.700672 5.370442 2.144171 5.398387 5.404320 0.000000 4.594817 3.407424 3.876439 2.165259 3.394200 1.086862 5.370303 2.700560 2.144238 5.397688 5.393825 4.279530 0.000000 2.826301 2.820096 2.144777 4.139155 3.229182 4.791817 1.094509 5.227027 4.428140 2.997330 3.654488 3.484962 5.860464 0.000000 2.915041 2.860472 2.139879 4.164129 3.183546 4.785030 1.094424 5.271944 4.392426 3.754634 3.090517 3.413833 5.853283 1.787265 0.000000 3.957770 3.429009 2.154760 4.569990 2.579751 4.785214 1.095794 5.920563 3.972742 4.543993 4.589119 2.326148 5.846596 1.759228 1.762527 0.000000 3.957370 3.428649 4.569680 2.154597 4.784930 2.579625 5.920003 1.095736 3.972619 4.580681 4.531210 5.846313 2.326256 6.181181 6.193551 6.724100 0.000000 2.820801 2.817688 4.138168 2.145320 4.793118 3.232729 5.224598 1.094406 4.431340 3.637129 2.981030 5.861929 3.490138 5.462258 5.234274 6.178776 1.758647 0.000000 2.922197 2.864316 4.166590 2.139949 4.784602 3.179719 5.275638 1.094437 4.389486 3.085105 3.753435 5.852707 3.407641 5.240644 5.600884 6.198253 1.762582 1.787322 0.000000 5.290232 3.875824 3.400223 3.400281 2.154111 2.154194 4.640326 4.640378 1.086107 6.147972 6.149213 2.465080 2.465149 5.325016 5.275321 4.643195 4.643119 5.329202 5.271066 0.000000 2.113992 2.641413 3.144527 3.521098 4.268578 4.553222 3.259339 3.982651 4.862404 1.095514 3.379151 4.980873 5.408649 2.550195 3.779178 4.137804 4.966918 4.343658 3.502368 5.860103 0.000000 2.103370 3.350077 4.036165 4.326711 5.371896 5.593540 3.858381 4.467276 6.029588 1.095383 2.626763 6.097078 6.440323 3.206874 3.891046 4.862097 5.542160 4.399426 4.039256 7.095793 1.765719 0.000000 2.096881 2.999448 4.083496 3.422594 5.203054 4.702252 4.516195 3.172183 5.458033 1.094433 3.012472 6.113033 5.346009 4.038593 4.768499 5.531064 4.150234 3.323903 2.467739 6.488056 1.774690 1.772204 0.000000 2.096217 3.004296 3.435775 4.084233 4.716023 5.207401 3.190717 4.510294 5.467788 3.015391 1.094480 5.362677 6.115464 3.348512 2.481604 4.166854 5.522025 4.024918 4.769577 6.498618 3.734725 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AuxInfo=1/0/N:7,8,10,11,9,5,6,3,4,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26NC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s5s6;s1;s1;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.432186 0.000000 2.470954 1.434968 0.000000 2.496783 1.433996 2.481803 0.000000 3.761457 2.459104 1.415727 2.838374 0.000000 3.777832 2.457977 2.836784 1.416527 2.436495 0.000000 2.911770 2.570009 1.518059 3.880197 2.538424 4.353813 0.000000 2.972022 2.577597 3.885768 1.520249 4.356300 2.535099 5.147348 0.000000 4.279371 2.847548 2.462688 2.463962 1.411205 1.410982 3.844767 3.843113 0.000000 1.463276 2.529188 3.662542 3.137729 4.859144 4.477296 4.066605 3.087428 5.197188 0.000000 1.465520 2.522314 3.194882 3.596124 4.518924 4.812717 3.191536 3.952015 5.195955 2.482769 0.000000 4.638458 3.450002 2.170499 3.935480 1.097135 3.431826 2.724257 5.453328 2.176388 5.763717 5.257357 0.000000 4.662877 3.448994 3.933930 2.171104 3.431543 1.097210 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2.179677 4.717199 4.713164 1.095666 6.265218 6.266484 2.510539 2.509126 5.503622 5.264813 4.737269 4.701739 5.469548 5.318063 0.000000 2.111025 2.628189 3.687335 2.976313 4.688662 4.149447 4.265576 2.999590 4.884629 1.102618 3.416463 5.597486 4.793881 3.702871 4.955430 5.040139 4.029952 3.218158 2.460887 5.889397 0.000000 2.115126 3.346269 4.229557 4.172302 5.523503 5.473048 4.252459 4.196000 6.050720 1.110687 2.717495 6.312729 6.242422 3.413561 4.679741 5.126238 5.287060 3.960639 3.858319 7.120238 1.786174 0.000000 2.170153 3.184325 4.488450 3.441546 5.614760 4.830894 5.020396 2.879024 5.765166 1.114817 2.863785 6.590027 5.375610 4.490566 5.372992 5.999134 3.883506 2.473414 2.524039 6.814461 1.795873 1.791111 0.000000 2.140268 3.335815 3.792409 4.537051 5.185077 5.746436 3.361231 4.904643 6.024039 2.785308 1.111042 5.799550 6.672236 2.803950 3.141190 4.375318 5.921668 4.352183 5.140981 7.092194 3.747259 2.553471 3.269878 0.000000 2.114503 2.601725 2.881630 3.703054 4.079178 4.696454 2.810142 4.321984 4.859280 3.419755 1.101579 4.702062 5.624749 2.891899 2.337622 3.869341 5.170994 3.812389 4.919258 5.867799 4.218593 3.724823 3.849405 1.791660 0.000000 2.147843 3.188546 4.090953 3.926958 5.319722 5.206812 4.267777 3.888113 5.798339 2.797136 1.114945 6.132897 5.948542 4.023775 4.023336 5.369518 4.765705 3.054130 4.308295 6.854190 3.819264 3.106592 2.727339 1.794178 1.786780 0.000000 1.4319750 1.0680575 0.6817832 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= 139 139 140 140 140 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 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 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= 4656 NPrTT= 23281 LenC2= 4525 LenP2D= 15911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.90D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 140 140 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -443.921374555955 -444.013022346763 -0.091647790808 -444.165834566503 -0.152812219740 -444.165875622757 -0.000041056254 -444.167369365264 -0.001493742507 -444.167375690903 -0.000006325638 -444.167386720574 -0.000011029671 -444.167401642782 -0.000014922207 -444.167401944129 -0.000000301347 -444.167401931073 0.000000013056 -444.167401993648 -0.000000062574 -444.167401993979 -0.000000000331 -444.167401994026 -0.000000000047 -444.167401994016 0.000000000010 -444.167401994024 -0.000000000008 -444.167401994 15 4.425225414681e+02 -2.279839382430e+03 7.690153212769e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.23208087e-01 -3.78979572e-03 7.93758858e-04 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006100992 0.000214300 -0.000011604 0.009653704 0.000041726 0.000087400 -0.005961283 0.019771488 0.000438390 -0.005897055 -0.019911258 -0.000469527 -0.011442602 0.001815963 0.000209404 -0.011467803 -0.001838233 -0.000241149 0.002129357 0.006764199 0.000728131 0.002099909 -0.006726547 -0.000837545 -0.011819890 -0.000113606 0.000019614 -0.001278646 -0.001222809 -0.003183207 -0.001247061 0.001431791 0.003069552 -0.001236015 0.006742332 0.000011180 -0.001195868 -0.006756282 -0.000022016 0.008017628 0.001098074 0.002377007 0.007620824 0.001966048 -0.003475942 -0.004690246 0.003359580 -0.000147942 -0.004687418 -0.003427864 0.000168576 0.008081600 -0.000973608 -0.002338682 0.007581998 -0.001960829 0.003553988 -0.007122726 -0.000028876 0.000002826 -0.004258971 0.003015921 0.004595861 0.006829700 0.003958502 -0.000268194 0.005758011 -0.010842935 0.009879390 0.005817188 0.010666398 -0.009886855 -0.004256845 -0.003022194 -0.004524791 0.006871518 -0.004021280 0.000266134 0.019911258 0.005930482 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -444.180788710233 -444.180795078407 -0.000006368174 -444.180794891330 0.000000187077 -444.180795124429 -0.000000233098 -444.180795129703 -0.000000005274 -444.180795129943 -0.000000000240 -444.180795129989 -0.000000000045 -444.180795129990 -0.000000000001 -444.180795130 8 4.417531093129e+02 -2.261008013856e+03 7.600133654743e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 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 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 -13.991224 -9.925074 -9.914459 -9.913575 -9.900842 -9.899910 -9.888971 -9.888189 -9.887918 -9.884066 -9.880764 -0.839799 -0.757736 -0.697976 -0.671899 -0.640602 -0.626690 -0.600147 -0.566629 -0.506571 -0.505389 -0.448085 -0.423105 -0.408541 -0.407984 -0.377089 -0.369720 -0.365505 -0.358692 -0.351902 -0.345161 -0.337012 -0.335504 -0.326475 -0.316181 -0.290888 -0.288842 -0.287070 -0.214047 -0.200110 -0.151101 -0.021123 -0.020150 0.074646 0.092398 0.098033 0.102399 0.105693 0.123489 0.128458 0.135956 0.143473 0.147681 0.157718 0.160229 0.164672 0.170787 0.172852 0.184907 0.192002 0.199975 0.208965 0.214633 0.235522 0.243456 0.254742 0.256975 0.262674 0.272826 0.282550 0.294761 0.310776 0.315890 0.333319 0.340220 0.363512 0.374946 0.382546 0.390449 0.396901 0.401854 0.403700 0.419222 0.428500 0.432324 0.435948 0.454148 0.454756 0.478828 0.488217 0.490069 0.517374 0.549128 0.578402 0.599842 0.643743 0.653804 0.664254 0.700654 0.718420 0.753954 0.787943 0.813859 0.869535 0.888626 0.910644 0.933568 0.960193 0.977744 0.984073 1.013846 1.048980 1.067373 1.082065 1.086959 1.099672 1.110412 1.129976 1.138838 1.166702 1.180194 1.194148 1.212285 1.226516 1.272127 1.333614 1.383321 1.443814 1.558141 22.318817 22.542233 22.576223 22.585184 22.616199 22.643250 22.651884 22.705732 22.710605 22.812381 31.587063 22.048492 15.956413 15.958166 15.958249 15.955417 15.955417 15.955631 15.955013 15.955150 15.955967 15.955968 1.776077 1.522785 1.473034 1.570587 1.442516 1.443430 1.515720 1.502187 1.463877 1.445977 1.223660 1.169955 1.173840 1.185175 1.133447 1.286144 0.982824 1.004705 1.026397 1.270920 1.204067 1.086601 1.160104 1.198412 1.107950 1.377775 1.426822 1.261070 1.176557 1.654058 1.478534 1.404078 1.084355 1.290539 1.513556 1.221013 1.139219 1.062130 1.152716 1.202577 1.042422 1.080356 1.170283 1.004372 1.122678 1.039546 1.124566 1.083642 1.114314 1.255589 1.242814 1.188832 1.345318 1.429143 1.294995 1.276543 1.235927 1.457286 1.355880 1.510839 1.256206 1.222926 1.370818 2.129919 1.703462 2.388810 1.923896 2.480684 2.353872 1.985314 1.648615 1.792340 1.817418 1.817701 1.514521 2.369757 2.128167 1.715583 1.759933 1.745726 2.231016 2.146090 1.750259 1.940236 3.519382 2.004500 2.123116 2.432764 2.299589 2.423450 2.137077 2.679015 2.915630 2.889316 2.867643 3.015176 3.018928 3.086775 2.855559 2.883367 2.704706 2.591122 2.672815 2.602279 2.616276 2.576099 2.568488 2.652743 2.592534 2.885474 2.713304 2.744832 2.793919 2.688978 2.642594 2.730233 2.995023 4.194048 57.411594 57.393967 57.400008 57.405191 57.406829 57.399445 57.392507 57.395090 57.393300 57.382916 80.070132 4.417531093129D+02 PT3262S 2017-06-10T16:56:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N C C C C C C C C C C H H H H H H H H H H H H H H H -0.253723 0.185158 0.395968 0.395935 -0.464377 -0.464120 -0.817494 -0.818328 -0.231669 -0.672936 -0.673036 0.236932 0.236844 0.236092 0.234840 0.222669 0.222963 0.236375 0.234897 0.227825 0.228872 0.220117 0.215537 0.215994 0.228707 0.219958 0.00000 -9.89991 -9.88897 -9.88819 -9.88792 -9.88407 -9.88076 -0.83980 -0.75774 -0.69798 -0.67190 -0.64060 -0.62669 -0.60015 -0.56663 -0.50657 -0.50539 -0.44809 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0.00401 -0.01263 0.00155 -0.01802 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15903 0.83131 0.79286 0.74658 0.91511 1.23147 0.95497 0.06194 0.41980 0.12315 1.17441 0.81388 0.75400 0.41931 0.81080 0.92541 0.82101 -0.06206 -0.02976 0.23370 1.17442 0.81391 0.75641 0.39177 0.91446 0.88598 0.77282 -0.12503 -0.15487 0.21678 1.17441 0.81391 0.75612 0.38481 0.91438 0.88507 0.77536 -0.12517 -0.16405 0.21980 1.17439 0.81407 0.75120 0.54998 0.91450 0.92469 0.77456 0.07444 0.17920 0.25703 1.17439 0.81406 0.75169 0.54834 0.91330 0.92542 0.77438 0.07348 0.18866 0.25899 1.17419 0.81430 0.72210 0.73574 0.92888 0.88050 0.92008 0.22950 0.17619 0.22943 1.17420 0.81429 0.72239 0.73669 0.92470 0.88217 0.92148 0.22985 0.17896 0.22574 1.17440 0.81416 0.75338 0.51516 0.93368 0.90861 0.76821 0.14908 -0.01666 0.24524 1.17429 0.81437 0.73276 0.70097 0.90679 0.92041 0.84838 0.19141 0.19587 0.14485 1.17429 0.81435 0.73235 0.70294 0.90725 0.92951 0.83763 0.18449 0.21052 0.13467 0.51715 0.25500 0.51723 0.25701 0.50698 0.25422 0.50926 0.27092 0.51162 0.26667 0.51190 0.26477 0.50915 0.26263 0.51008 0.26151 0.51669 0.26184 0.51258 0.25412 0.51178 0.27322 0.51289 0.28306 0.51264 0.27712 0.51338 0.25276 0.51107 0.28107 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 C C H H H H H H H H H H H H H H H -0.236224 0.139306 0.353340 0.365353 -0.414045 -0.422716 -0.810898 -0.810464 -0.245267 -0.630090 -0.627998 0.227855 0.225752 0.238800 0.219824 0.221713 0.223330 0.228224 0.228416 0.221478 0.233294 0.214992 0.204057 0.210239 0.233864 0.207866 0.00000 5.32717556e-01 -5.84162164e-02 -3.21550485e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3540 -0.1485 -0.0817 1.3646 -62.7564 -63.6227 -69.2885 -0.1585 0.0096 -2.0504 2.4662 1.5998 -4.0660 -0.1585 0.0096 -2.0504 -23.3525 -2.4099 -0.2522 -11.9101 0.1783 -0.2135 3.8765 -0.2213 -0.8595 0.5172 -1220.3524 -928.3940 -244.4753 10.0798 -2.3112 3.1503 81.9595 -5.0739 79.8412 -355.9512 -268.0743 -202.8736 25.8472 -3.1020 1.0411 0 -444.1807951 8.73E-9 2.891E-5 1.833534,1.1894322,-3.0229661,-0.117839,0.0071379,-1.5244212 C01 [X(C10H15N1)] 0.5327176 -0.0584162 -0.032155 @ -0.000019774 -0.000077699 -0.000052214 0.000063087 0.000130060 -0.000014889 0.000025859 -0.000011627 -0.000004001 -0.000016292 -0.000067913 0.000005346 -0.000035547 0.000027377 -0.000009382 0.000009384 -0.000063089 0.000021220 -0.000019003 0.000008875 -0.000017493 -0.000025549 -0.000019648 0.000002060 -0.000073390 0.000018895 -0.000015388 0.000063103 -0.000015633 0.000050328 0.000023356 0.000010136 -0.000001384 -0.000002177 0.000008577 -0.000004852 -0.000000706 -0.000013223 -0.000011490 0.000014863 0.000013953 0.000008137 0.000011108 0.000015767 -0.000007197 -0.000011065 0.000016640 0.000005740 -0.000006566 -0.000014555 -0.000005270 0.000024041 -0.000003585 0.000004975 0.000015001 -0.000016756 0.000012301 -0.000015164 -0.000005607 -0.000013143 -0.000017324 -0.000008298 0.000012647 -0.000013106 0.000013911 0.000018559 -0.000000283 0.000009666 -0.000000193 0.000012908 0.000025791 -0.000003852 -0.000008329 0.000012144 -0.000013103 0.000001564 0.000005844 0.000032538 134.1137 AuxInfo=1/0/N:7,8,10,11,9,5,6,3,4,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26NC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s5s6;s1;s1;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000069853 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:7,8,10,11,9,5,6,3,4,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26NC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s5s6;s1;s1;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3819.inp" -scrdir="/scratch/" chk=000069853-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 000069853 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 12 12 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 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 2 0 0 0 0 0 0 0 0 0 0 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| 0.000301 0.000071 0.115312 0.029322 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.146723e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 615.0607164984 140 324 140 41 41 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 0 134.1137 AuxInfo=1/0/N:7,8,10,11,9,5,6,3,4,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26NC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s5s6;s1;s1;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.432186 0.000000 2.470955 1.434968 0.000000 2.496784 1.433996 2.481802 0.000000 3.761457 2.459103 1.415727 2.838373 0.000000 3.777832 2.457978 2.836784 1.416527 2.436495 0.000000 2.911771 2.570008 1.518059 3.880197 2.538424 4.353813 0.000000 2.972022 2.577598 3.885768 1.520250 4.356300 2.535100 5.147348 0.000000 4.279372 2.847548 2.462687 2.463962 1.411205 1.410982 3.844767 3.843114 0.000000 1.463276 2.529188 3.662543 3.137729 4.859144 4.477297 4.066606 3.087428 5.197189 0.000000 1.465521 2.522314 3.194883 3.596125 4.518924 4.812718 3.191537 3.952015 5.195956 2.482770 0.000000 4.638458 3.450002 2.170499 3.935480 1.097135 3.431826 2.724256 5.453328 2.176388 5.763717 5.257357 0.000000 4.662877 3.448994 3.933930 2.171104 3.431543 1.097210 5.451008 2.716728 2.175727 5.191236 5.696693 4.339437 0.000000 2.586768 2.731058 2.167093 4.124749 3.380430 4.845341 1.104727 5.197586 4.563761 3.462642 2.913693 3.682512 5.922368 0.000000 3.240741 3.084683 2.193531 4.389776 3.139446 4.909662 1.108041 5.566270 4.419467 4.537422 3.013593 3.246650 5.988009 1.777083 0.000000 3.944435 3.449602 2.171645 4.624228 2.658806 4.837282 1.103895 5.994779 4.048753 4.993454 4.288440 2.415820 5.912429 1.798336 1.779859 0.000000 4.031050 3.465609 4.629349 2.169029 4.826982 2.627119 5.999045 1.103753 4.022642 4.180920 4.918851 5.900548 2.362570 6.167540 6.388964 6.786683 0.000000 2.756877 2.785907 4.157911 2.176448 4.848969 3.352452 5.235660 1.105177 4.542831 2.923289 3.378588 5.924492 3.631221 5.226209 5.466072 6.202288 1.789872 0.000000 3.198708 3.052317 4.381061 2.198254 4.929809 3.185947 5.540244 1.106860 4.460986 2.803440 4.345242 6.010828 3.314604 5.401372 6.088029 6.354254 1.780651 1.777247 0.000000 5.374973 3.943207 3.453722 3.454671 2.180171 2.179676 4.717199 4.713164 1.095666 6.265218 6.266485 2.510539 2.509126 5.503622 5.264813 4.737269 4.701739 5.469547 5.318063 0.000000 2.111025 2.628189 3.687335 2.976313 4.688662 4.149447 4.265575 2.999589 4.884628 1.102617 3.416463 5.597485 4.793881 3.702871 4.955430 5.040139 4.029951 3.218158 2.460887 5.889396 0.000000 2.115125 3.346269 4.229557 4.172303 5.523502 5.473048 4.252459 4.196000 6.050720 1.110687 2.717495 6.312729 6.242423 3.413561 4.679740 5.126239 5.287060 3.960639 3.858320 7.120238 1.786174 0.000000 2.170154 3.184326 4.488451 3.441546 5.614760 4.830895 5.020396 2.879024 5.765166 1.114818 2.863786 6.590027 5.375610 4.490567 5.372992 5.999135 3.883506 2.473414 2.524039 6.814461 1.795873 1.791112 0.000000 2.140268 3.335814 3.792409 4.537051 5.185076 5.746436 3.361231 4.904643 6.024039 2.785308 1.111041 5.799550 6.672235 2.803950 3.141189 4.375318 5.921668 4.352183 5.140982 7.092193 3.747259 2.553470 3.269878 0.000000 2.114503 2.601725 2.881631 3.703054 4.079178 4.696454 2.810142 4.321984 4.859280 3.419755 1.101579 4.702062 5.624749 2.891899 2.337622 3.869342 5.170995 3.812389 4.919259 5.867799 4.218593 3.724823 3.849406 1.791660 0.000000 2.147843 3.188546 4.090954 3.926958 5.319722 5.206812 4.267778 3.888112 5.798339 2.797137 1.114945 6.132897 5.948543 4.023776 4.023336 5.369519 4.765705 3.054130 4.308295 6.854190 3.819263 3.106592 2.727339 1.794178 1.786780 0.000000 C10H15N 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 0 134.1137 AuxInfo=1/0/N:7,8,10,11,9,5,6,3,4,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26NC3C3C3C3C3CCC3CCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s5s6;s1;s1;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4319749 1.0680573 0.6817831 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= 23281 LenC2= 4525 LenP2D= 15911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.90D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 140 140 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -443.955509471688 -444.037244191033 -0.081734719344 -444.176135253915 -0.138891062882 -444.173187770314 0.002947483601 -444.180441046056 -0.007253275742 -444.180699499200 -0.000258453144 -444.180703590547 -0.000004091347 -444.180793589066 -0.000089998519 -444.180793694705 -0.000000105639 -444.180793876922 -0.000000182217 -444.180793941929 -0.000000065007 -444.180793951693 -0.000000009764 -444.180793951922 -0.000000000229 -444.180793951968 -0.000000000046 -444.180793951956 0.000000000012 -444.180793952 15 4.417530898336e+02 -2.261007786973e+03 7.600131866889e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 402653184 MDV= 353860482 LenX= 353860482 LenY= 353840441 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= 9870 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122542. 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= 9870 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= 5.01D-15 1.23D-09 XBig12= 2.79D+02 1.04D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.01D-15 1.23D-09 XBig12= 5.87D+01 1.50D+00. 78 vectors produced by pass 2 Test12= 5.01D-15 1.23D-09 XBig12= 2.03D-01 5.50D-02. 78 vectors produced by pass 3 Test12= 5.01D-15 1.23D-09 XBig12= 4.25D-05 6.76D-04. 39 vectors produced by pass 4 Test12= 5.01D-15 1.23D-09 XBig12= 4.31D-09 8.33D-06. 3 vectors produced by pass 5 Test12= 5.01D-15 1.23D-09 XBig12= 5.87D-13 7.55D-08. 1 vectors produced by pass 6 Test12= 5.01D-15 1.23D-09 XBig12= 4.00D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 355 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.282 -0.075 128.139 -0.167 -1.507 69.982 266.709 -0.983 231.422 0.363 -4.008 109.526 (Enter /mnt/data/applications/G09/g09/l716.exe) PT919.900S 2017-06-10T17:00:03.000+02:00 -13.99123 -9.92508 -9.91447 -9.91358 -9.90084 -9.89991 -9.88898 -9.88819 -9.88792 -9.88406 -9.88076 -0.83980 -0.75774 -0.69797 -0.67190 -0.64061 -0.62669 -0.60015 -0.56663 -0.50657 -0.50539 -0.44809 -0.42310 -0.40855 -0.40799 -0.37710 -0.36972 -0.36551 -0.35869 -0.35190 -0.34516 -0.33701 -0.33551 -0.32648 -0.31618 -0.29089 -0.28884 -0.28707 -0.21405 -0.20011 -0.15110 -0.02113 -0.02015 0.07464 0.09240 0.09803 0.10239 0.10569 0.12349 0.12845 0.13595 0.14347 0.14768 0.15773 0.16021 0.16467 0.17079 0.17285 0.18490 0.19199 0.19997 0.20896 0.21462 0.23552 0.24346 0.25475 0.25697 0.26265 0.27282 0.28255 0.29475 0.31077 0.31590 0.33331 0.34023 0.36351 0.37494 0.38254 0.39045 0.39690 0.40185 0.40370 0.41921 0.42845 0.43225 0.43594 0.45413 0.45473 0.47881 0.48821 0.49006 0.51737 0.54913 0.57841 0.59984 0.64374 0.65379 0.66425 0.70064 0.71844 0.75397 0.78794 0.81385 0.86954 0.88862 0.91065 0.93357 0.96020 0.97773 0.98406 1.01386 1.04899 1.06737 1.08206 1.08694 1.09967 1.11041 1.12997 1.13885 1.16670 1.18021 1.19414 1.21225 1.22644 1.27212 1.33361 1.38331 1.44380 1.55814 22.31882 22.54223 22.57622 22.58518 22.61619 22.64325 22.65189 22.70573 22.71060 22.81238 31.58706 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 C C H H H H H H H H H H H H H H H -0.236101 0.139224 0.353423 0.365280 -0.413992 -0.422647 -0.810892 -0.810313 -0.245295 -0.630118 -0.628186 0.227820 0.225733 0.238788 0.219823 0.221697 0.223300 0.228166 0.228373 0.221496 0.233298 0.214997 0.204041 0.210273 0.233891 0.207918 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.236101 0.139224 0.353423 0.365280 -0.186173 -0.196913 -0.130584 -0.130474 -0.023798 0.022218 0.023897 0.00000 -5.33843427e-01 -3.16353112e-02 4.90852401e-02 1.45282073e+02 -7.52969487e-02 1.28138556e+02 -1.67077917e-01 -1.50690755e+00 6.99822110e+01 -15.6295 -10.9726 -0.0005 -0.0001 0.0004 4.4000 55.7990 89.7466 105.6010 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 55.5003 89.7324 105.5900 142.9710 158.3593 188.6543 191.8191 221.2108 232.4886 284.0207 286.7866 332.6701 362.8895 478.2237 482.0348 509.7292 541.6370 567.9283 610.6290 757.5011 768.7393 774.3970 896.7259 916.3402 953.7357 965.6835 979.0231 1024.4179 1042.1280 1044.4260 1059.4217 1087.6871 1094.9017 1129.7280 1144.9509 1174.2065 1223.4564 1259.2659 1261.5905 1347.0617 1359.1620 1388.9308 1394.4966 1423.2657 1426.5034 1447.6097 1451.1880 1455.3819 1456.1925 1466.4856 1471.4038 1479.0107 1488.1598 1495.2070 1517.0494 1585.8951 1601.8644 2893.1760 2901.9738 2962.9818 2967.8518 2969.0809 2974.3295 3045.8415 3052.0414 3081.5092 3083.3154 3084.8555 3096.7729 3111.8341 3119.4314 3151.6429 1.7536 2.9979 2.0148 1.0884 1.1688 1.7906 1.0598 2.7028 1.9363 2.9554 3.0159 2.5084 3.1692 3.6149 3.4540 3.0469 5.2161 3.3031 3.9779 4.3459 5.2116 1.2175 1.3101 2.5697 3.0153 1.3319 1.6009 1.7618 1.5554 1.5222 1.3969 1.4558 1.4477 1.3507 1.9483 1.1638 4.4083 3.8202 1.8390 2.7991 6.4796 1.2656 1.2621 1.1309 1.5643 1.2866 1.4304 1.1878 1.0907 1.1465 1.1105 1.1547 1.1831 1.1234 1.2527 7.1716 5.5789 1.0458 1.0489 1.0861 1.0435 1.0875 1.0402 1.0926 1.0958 1.0993 1.0944 1.0997 1.0930 1.0855 1.0916 1.0990 0.0032 0.0142 0.0132 0.0131 0.0173 0.0375 0.0230 0.0779 0.0617 0.1405 0.1461 0.1636 0.2459 0.4871 0.4729 0.4664 0.9016 0.6277 0.8739 1.4692 1.8146 0.4302 0.6207 1.2713 1.6160 0.7318 0.9041 1.0894 0.9952 0.9783 0.9238 1.0148 1.0226 1.0157 1.5048 0.9454 3.8878 3.5692 1.7245 2.9926 7.0525 1.4385 1.4460 1.3497 1.8755 1.5886 1.7749 1.4823 1.3626 1.4527 1.4165 1.4882 1.5437 1.4798 1.6986 10.6271 8.4343 5.1576 5.2042 5.6178 5.4156 5.6482 5.4217 5.9722 6.0140 6.1500 6.1299 6.1661 6.1757 6.1934 6.2586 6.4315 3.5672 0.1128 1.8653 1.5051 2.7696 6.6423 0.0681 0.1422 1.0838 4.8627 3.7578 1.1519 7.5895 0.3485 1.5238 3.0278 0.5443 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