Gaussian 09 GINC-KIMIK2034 CBGUSER 000066550 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:12,14,13,11,10,8,9,7,5,6,4,3,15,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:28O1NC3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6s8;s4;s6;s5;s10;s11s13;s1s2s7;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5618.inp" -scrdir="/scratch/" chk=000066550.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 000066550 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R27 R28 R29 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 12 13 13 14 15 15 27 28 4 5 7 6 10 8 12 9 11 15 16 17 9 18 19 13 20 14 21 22 23 24 14 25 26 1.2279 1.3788 1.0151 1.0145 1.4046 1.3951 1.5001 1.4153 1.4043 1.3917 1.4943 1.4044 1.4044 1.5166 1.0952 1.0967 1.3952 1.0869 1.088 1.3951 1.0851 1.3952 1.0881 1.0948 1.0962 1.0945 1.3916 1.0863 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 15 15 27 4 4 5 3 3 6 3 3 8 4 4 9 3 3 3 15 15 16 5 5 9 6 6 8 4 4 13 6 6 14 5 5 5 22 22 23 10 10 14 11 11 13 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 27 28 28 5 7 7 6 10 10 8 12 12 9 11 11 15 16 17 16 17 17 9 18 18 8 19 19 13 20 20 14 21 21 22 23 24 23 24 24 14 25 25 13 26 26 2 7 7 122.3381 120.9437 116.7182 120.6695 121.0605 118.27 119.2755 121.445 119.2795 120.0573 121.1873 118.7554 119.2756 119.2705 121.4539 113.4963 112.1104 111.1406 109.1667 107.9102 102.3672 120.0412 121.0115 118.9473 120.6809 120.5182 118.8009 120.6742 123.0503 116.2633 120.6849 120.5326 118.7825 110.7292 111.3414 111.4226 106.9248 109.9699 106.2656 120.0556 119.9896 119.9541 120.0352 119.9509 120.0138 123.5943 123.9714 112.4336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 27 27 28 28 5 5 7 7 4 4 7 7 4 4 4 5 5 5 3 3 10 10 3 3 6 6 3 3 12 12 3 3 3 8 8 8 4 4 11 11 4 4 9 9 3 3 16 16 17 17 5 5 18 18 4 4 20 20 6 6 21 21 10 10 25 25 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 4 4 4 4 5 5 5 5 7 7 7 7 7 7 6 6 6 6 10 10 10 10 8 8 8 8 12 12 12 12 12 12 9 9 9 9 11 11 11 11 15 15 15 15 15 15 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 1 7 1 7 6 10 6 10 8 12 8 12 15 16 17 15 16 17 9 11 9 11 13 20 13 20 9 18 9 18 22 23 24 22 23 24 8 19 8 19 14 21 14 21 1 2 1 2 1 2 6 19 6 19 14 25 14 25 13 26 13 26 11 26 11 26 179.8117 0.1293 -0.1936 -179.876 -0.009 -179.979 179.9877 0.0176 0.0086 179.9973 -179.9882 0.0006 -89.9991 34.2671 148.1554 89.9976 -145.7362 -31.8479 0.0093 -179.9827 179.9801 -0.0119 179.9803 1.2978 0.0102 -178.6723 -0.0085 -179.9301 -179.9976 0.0808 69.0483 -172.1324 -53.6867 -110.9628 7.8565 126.3023 -0.0095 179.9804 179.9824 -0.0278 0.0041 179.9827 -179.9877 -0.0091 2.8605 -177.4585 -122.986 56.695 126.4882 -53.8308 0.009 -179.981 179.9323 -0.0578 -0.0004 -179.7016 178.7682 -0.933 0.0057 179.9206 -179.9732 -0.0584 -0.0076 -179.9224 179.6936 -0.2211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6369 LenP2D= 21840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.34D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00441 0.00667 0.01570 0.01676 0.01809 0.01949 0.01998 0.02054 0.02064 0.02079 0.02096 0.02100 0.02146 0.02156 0.02169 0.02170 0.02200 0.02285 0.02576 0.04072 0.04875 0.06137 0.07045 0.07278 0.10776 0.13096 0.13744 0.15269 0.15562 0.15826 0.15951 0.15973 0.16001 0.16003 0.16047 0.16147 0.16216 0.21966 0.22342 0.22670 0.23163 0.23722 0.24592 0.24743 0.25044 0.25841 0.28480 0.32249 0.32911 0.33769 0.34102 0.34282 0.34346 0.34646 0.34762 0.35037 0.35052 0.35216 0.35252 0.35285 0.36081 0.36897 0.38883 0.41840 0.43073 0.43533 0.44037 0.45110 0.45329 0.45498 0.45825 0.46433 0.46562 0.48160 0.51373 0.55031 0.88627 RFO step: Lambda=-1.20630604D-07. 1 2 3 0.00196671 0.00000191 0.00000000 0.00000147 0.00000036 0.00000036 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 R27 R28 R29 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 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.39193 2.61001 1.92727 1.92664 2.73957 2.67128 2.87049 2.74140 2.71721 2.71215 2.87503 2.70537 2.71022 2.92893 2.08636 2.08594 2.63280 2.07160 2.07201 2.64041 2.06825 2.63690 2.07243 2.09230 2.08440 2.08996 2.70279 2.07037 2.06999 2.11662 2.06938 2.09486 2.09121 2.09284 2.09912 2.08786 2.13960 2.05569 2.08596 2.12758 2.06965 2.07729 2.09028 2.11561 2.04220 1.95008 1.93569 1.84553 1.83777 1.83784 2.12220 2.06846 2.09252 2.10171 2.07857 2.10290 2.11622 2.09160 2.07534 2.10992 2.07070 2.10256 1.95019 1.93359 1.95621 1.87292 1.86735 1.87955 2.10498 2.09152 2.08668 2.08919 2.10290 2.09109 2.13934 2.11500 2.02863 -3.08911 0.07435 -0.02073 -3.14045 0.01762 -3.11488 -3.12849 0.02220 -0.01286 3.13132 3.13327 -0.00574 -1.44830 0.68223 2.72693 1.68875 -2.46390 -0.41920 -0.00823 3.13623 3.12470 -0.01403 -3.13847 0.01091 0.01206 -3.12174 -0.00144 -3.13700 3.13765 0.00209 1.14657 -3.04917 -0.94927 -1.99246 0.09499 2.19488 -0.00593 3.14005 3.13275 -0.00445 0.00658 -3.13617 -3.13209 0.00836 3.02878 -0.13435 0.84484 -2.31829 -1.09565 2.02441 0.01098 -3.13506 -3.13673 0.00042 -0.00242 3.14123 3.13146 -0.00808 0.00336 -3.14130 -3.13707 0.00146 -0.00554 3.13910 3.13401 -0.00454 0.00006 -0.00002 0.00000 0.00000 0.00005 -0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00007 -0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00004 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00006 -0.00006 0.00007 0.00000 0.00005 0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00005 -0.00001 0.00001 -0.00017 0.00005 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00002 -0.00004 0.00005 -0.00001 0.00000 -0.00013 0.00004 0.00006 -0.00003 -0.00031 0.00034 0.00004 -0.00006 0.00002 -0.00002 0.00007 -0.00005 -0.00003 0.00001 0.00001 0.00027 -0.00008 0.00020 -0.00026 -0.00006 -0.00012 0.00003 -0.00002 -0.00001 0.00001 0.00003 -0.00004 -0.00003 -0.00002 0.00005 -0.00002 -0.00001 0.00003 0.00002 -0.00002 -0.00007 -0.00005 0.00021 -0.00009 0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00020 -0.00011 -0.00008 0.00025 0.00015 -0.00010 -0.00019 -0.00021 0.00008 0.00019 0.00048 0.00023 0.00032 -0.00018 -0.00009 0.00211 0.00190 0.00183 0.00252 0.00230 0.00223 0.00007 0.00020 -0.00021 -0.00007 -0.00027 -0.00011 0.00001 0.00018 -0.00010 0.00001 -0.00019 -0.00008 0.00077 0.00071 0.00053 0.00086 0.00080 0.00062 0.00006 -0.00018 -0.00008 -0.00032 0.00010 -0.00005 0.00024 0.00009 -0.00262 -0.00252 -0.00249 -0.00239 -0.00223 -0.00213 -0.00005 0.00020 -0.00016 0.00009 0.00003 0.00020 -0.00014 0.00003 -0.00006 -0.00006 0.00009 0.00009 -0.00001 0.00000 -0.00018 -0.00017 0.00002 -0.00005 -0.00007 0.00001 0.00003 -0.00004 -0.00006 0.00005 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00011 0.00002 0.00005 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00003 -0.00005 -0.00001 0.00000 0.00000 -0.00005 0.00013 -0.00009 0.00002 0.00002 -0.00004 -0.00003 0.00002 0.00000 0.00000 -0.00005 0.00005 -0.00001 -0.00003 0.00005 0.00017 -0.00013 -0.00017 0.00000 0.00028 -0.00014 0.00000 0.00002 -0.00003 0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00010 0.00004 -0.00004 0.00003 0.00000 0.00007 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00010 0.00002 0.00008 0.00001 0.00008 -0.00007 0.00000 0.00048 0.00024 0.00096 0.00072 -0.00038 0.00004 -0.00085 -0.00044 -0.00006 -0.00004 -0.00042 0.00041 0.00043 0.00006 -0.00023 -0.00042 0.00000 -0.00018 0.00049 0.00056 0.00026 0.00032 0.00002 -0.00006 -0.00039 -0.00046 0.00242 0.00242 0.00252 0.00283 0.00283 0.00293 -0.00012 0.00014 0.00006 0.00032 -0.00004 0.00020 -0.00022 0.00001 0.00066 0.00059 0.00072 0.00065 0.00077 0.00069 0.00024 -0.00003 0.00031 0.00005 -0.00011 -0.00016 -0.00017 -0.00023 0.00020 0.00019 -0.00005 -0.00005 -0.00013 -0.00012 -0.00007 -0.00007 0.00008 -0.00011 0.00000 0.00001 0.00008 -0.00001 -0.00007 0.00004 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00006 0.00007 0.00004 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00005 -0.00009 0.00004 -0.00001 0.00000 -0.00018 0.00017 -0.00003 -0.00001 -0.00029 0.00030 0.00002 -0.00004 0.00003 -0.00002 0.00003 -0.00001 -0.00004 -0.00002 0.00006 0.00044 -0.00021 0.00003 -0.00026 0.00022 -0.00027 0.00004 0.00000 -0.00004 0.00002 0.00006 -0.00007 -0.00002 -0.00004 0.00005 -0.00001 -0.00002 0.00002 -0.00008 0.00003 -0.00010 -0.00002 0.00021 -0.00003 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00010 -0.00010 0.00000 0.00026 0.00023 -0.00017 -0.00019 0.00027 0.00032 0.00115 0.00120 -0.00015 0.00036 -0.00103 -0.00052 0.00205 0.00185 0.00141 0.00293 0.00274 0.00229 -0.00017 -0.00021 -0.00021 -0.00026 0.00022 0.00045 0.00027 0.00050 -0.00009 -0.00005 -0.00057 -0.00054 0.00319 0.00313 0.00305 0.00369 0.00363 0.00355 -0.00006 -0.00005 -0.00002 0.00000 0.00006 0.00015 0.00001 0.00011 -0.00196 -0.00194 -0.00177 -0.00175 -0.00146 -0.00143 0.00019 0.00018 0.00016 0.00014 -0.00008 0.00004 -0.00031 -0.00019 0.00014 0.00013 0.00004 0.00004 -0.00013 -0.00013 -0.00025 -0.00024 2.39201 2.60989 1.92727 1.92665 2.73965 2.67127 2.87043 2.74144 2.71720 2.71214 2.87500 2.70536 2.71022 2.92887 2.08643 2.08598 2.63281 2.07161 2.07201 2.64039 2.06826 2.63690 2.07243 2.09230 2.08444 2.08987 2.70283 2.07036 2.06999 2.11645 2.06956 2.09483 2.09120 2.09255 2.09943 2.08787 2.13956 2.05572 2.08593 2.12761 2.06964 2.07725 2.09026 2.11567 2.04263 1.94987 1.93572 1.84526 1.83799 1.83758 2.12223 2.06846 2.09247 2.10173 2.07863 2.10282 2.11621 2.09156 2.07539 2.10991 2.07069 2.10258 1.95011 1.93361 1.95610 1.87290 1.86756 1.87952 2.10498 2.09154 2.08666 2.08920 2.10289 2.09109 2.13944 2.11491 2.02863 -3.08885 0.07458 -0.02089 -3.14064 0.01789 -3.11456 -3.12734 0.02340 -0.01301 3.13168 3.13224 -0.00626 -1.44625 0.68409 2.72833 1.69169 -2.46116 -0.41691 -0.00839 3.13602 3.12449 -0.01428 -3.13825 0.01137 0.01233 -3.12124 -0.00153 -3.13705 3.13708 0.00155 1.14976 -3.04604 -0.94623 -1.98877 0.09862 2.19843 -0.00599 3.14000 3.13274 -0.00445 0.00663 -3.13601 -3.13207 0.00846 3.02682 -0.13628 0.84306 -2.32004 -1.09711 2.02297 0.01117 -3.13489 -3.13657 0.00056 -0.00249 3.14127 3.13115 -0.00828 0.00350 -3.14117 -3.13702 0.00150 -0.00567 3.13897 3.13376 -0.00478 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000015 0.008325 0.001967 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.526443e-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 R27 R28 R29 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 12 13 13 14 15 15 27 28 4 5 7 6 10 8 12 9 11 15 16 17 9 18 19 13 20 14 21 22 23 24 14 25 26 1.2658 1.3812 1.0199 1.0195 1.4497 1.4136 1.519 1.4507 1.4379 1.4352 1.5214 1.4316 1.4342 1.5499 1.1041 1.1038 1.3932 1.0962 1.0965 1.3972 1.0945 1.3954 1.0967 1.1072 1.103 1.106 1.4303 1.0956 1.0954 -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 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 A46 A47 A48 15 15 27 4 4 5 3 3 6 3 3 8 4 4 9 3 3 3 15 15 16 5 5 9 6 6 8 4 4 13 6 6 14 5 5 5 22 22 23 10 10 14 11 11 13 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 27 28 28 5 7 7 6 10 10 8 12 12 9 11 11 15 16 17 16 17 17 9 18 18 8 19 19 13 20 20 14 21 21 22 23 24 23 24 24 14 25 25 13 26 26 2 7 7 121.2734 118.5669 120.0265 119.8176 119.9111 120.2708 119.6254 122.5902 117.7825 119.5165 121.9012 118.5821 119.0201 119.7642 121.2156 117.0093 111.7315 110.907 105.7409 105.2966 105.3006 121.5929 118.5139 119.8923 120.4192 119.0933 120.487 121.2507 119.8396 118.9082 120.8895 118.6426 120.4678 111.7375 110.7863 112.0823 107.3102 106.9913 107.6903 120.6064 119.8353 119.5582 119.7018 120.4872 119.8108 122.5751 121.1807 116.2321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 27 27 28 28 5 5 7 7 4 4 7 7 4 4 4 5 5 5 3 3 10 10 3 3 6 6 3 3 12 12 3 3 3 8 8 8 4 4 11 11 4 4 9 9 3 3 16 16 17 17 5 5 18 18 4 4 20 20 6 6 21 21 10 10 25 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 15 15 15 15 4 4 4 4 5 5 5 5 7 7 7 7 7 7 6 6 6 6 10 10 10 10 8 8 8 8 12 12 12 12 12 12 9 9 9 9 11 11 11 11 15 15 15 15 15 15 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 1 7 1 7 6 10 6 10 8 12 8 12 15 16 17 15 16 17 9 11 9 11 13 20 13 20 9 18 9 18 22 23 24 22 23 24 8 19 8 19 14 21 14 21 1 2 1 2 1 2 6 19 6 19 14 25 14 25 13 26 13 26 11 26 11 -176.993 4.2598 -1.1876 -179.9348 1.0095 -178.4694 -179.2493 1.2719 -0.7368 179.4114 179.5229 -0.3289 -82.9816 39.0892 156.2413 96.7585 -141.1708 -24.0186 -0.4714 179.6927 179.0323 -0.8036 -179.821 0.6252 0.6911 -178.8628 -0.0826 -179.737 179.7742 0.1197 65.6938 -174.7045 -54.3893 -114.1594 5.4424 125.7576 -0.3399 179.9115 179.4935 -0.2551 0.3768 -179.689 -179.4554 0.4788 173.5365 -7.6974 48.4055 -132.8285 -62.776 115.99 0.6291 -179.6258 -179.7212 0.024 -0.1384 179.9791 179.4195 -0.4631 0.1923 -179.9835 -179.7407 0.0836 -0.3174 179.8571 179.5655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 186.14519999999993 AuxInfo=1/0/N:12,14,13,11,10,8,9,7,5,6,4,3,15,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:28O1NC3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6s8;s4;s6;s5;s10;s11s13;s1s2s7;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.298336 0.000000 2.824092 3.740867 0.000000 3.452689 4.598879 1.404558 0.000000 3.457881 4.517005 1.395132 2.432745 0.000000 4.467786 5.911231 2.433076 1.415258 2.808481 0.000000 2.426671 2.407720 1.500106 2.529282 2.485794 3.819470 0.000000 4.456838 5.828101 2.414136 2.808617 1.391666 2.432800 3.772809 0.000000 4.880566 6.416754 2.788887 2.432976 2.413959 1.404441 4.288520 1.395154 0.000000 3.734744 4.561182 2.450100 1.404348 3.723788 2.432945 2.912443 4.212895 3.712181 0.000000 5.458235 6.927036 3.712232 2.432846 4.212774 1.404364 4.962128 3.723896 2.450120 2.788724 0.000000 3.779426 4.400141 2.517612 3.808894 1.494284 4.302543 2.879739 2.484036 3.772182 4.967673 5.706894 0.000000 4.880285 5.824576 3.723847 2.432603 4.865291 2.808448 4.307430 5.060516 4.212818 1.395114 2.413919 6.216958 0.000000 5.632539 6.891339 4.213033 2.808545 5.060578 2.432832 5.158468 4.865575 3.723997 2.414081 1.395213 6.526140 1.391645 0.000000 1.227872 1.378823 2.522769 3.374551 3.330487 4.613953 1.516573 4.563821 5.086795 3.561959 5.674322 3.505348 4.862900 5.778025 0.000000 3.133561 2.649091 2.164829 2.722700 3.349749 4.104222 1.095183 4.527206 4.824065 2.622004 5.045699 3.855755 3.945356 4.984056 2.142439 0.000000 3.137051 2.609199 2.154011 3.383923 2.637434 4.548046 1.096704 4.004520 4.778656 3.897232 5.777833 2.496515 5.282277 6.081428 2.127375 1.707828 0.000000 5.222208 6.582575 3.405907 3.895371 2.162551 3.408694 4.647396 1.086880 2.143739 5.299565 4.591463 2.697182 6.116651 5.824120 5.370047 5.466881 4.708564 0.000000 5.849659 7.482391 3.876705 3.425480 3.391326 2.169819 5.376061 2.143078 1.088002 4.598567 2.702364 4.626599 4.863301 4.092006 6.140058 5.896966 5.840006 2.445375 0.000000 3.498860 3.842767 2.744193 2.193561 4.132745 3.438433 2.601997 4.896374 4.620165 1.085080 3.871958 5.149907 2.112688 3.370138 3.100278 2.029852 3.581567 5.971337 5.574123 0.000000 6.348641 7.932679 4.598833 3.425537 4.863515 2.169962 5.937645 4.092185 2.702613 3.876610 1.088075 6.332599 3.391239 2.142991 6.644186 6.083274 6.697780 4.773527 2.497680 4.959324 0.000000 4.415794 4.520127 2.894980 4.200963 2.142307 4.805098 2.966245 3.152733 4.370658 5.246212 6.184180 1.094776 6.526892 6.924784 3.851437 3.755721 2.245940 3.362352 5.232073 5.322719 6.847622 0.000000 4.583671 5.377900 3.423890 4.581184 2.151002 4.798424 3.960148 2.574972 3.967233 5.844698 6.178718 1.096209 7.013026 7.154659 4.482934 4.940210 3.579353 2.323563 4.622136 6.133687 6.651178 1.760383 0.000000 3.121730 3.689202 2.805077 4.144388 2.150737 4.818864 2.766635 3.251230 4.447733 5.147999 6.198024 1.094544 6.451897 6.897428 2.913911 3.825374 2.417224 3.517443 5.340879 5.172835 6.893482 1.793056 1.752665 0.000000 5.433070 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AuxInfo=1/0/N:12,14,13,11,10,8,9,7,5,6,4,3,15,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:28O1NC3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6s8;s4;s6;s5;s10;s11s13;s1s2s7;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322111 0.000000 3.781280 2.857822 0.000000 4.546714 3.457409 1.449718 0.000000 4.687674 3.532766 1.413583 2.477476 0.000000 5.916253 4.505691 2.507068 1.450684 2.870014 0.000000 2.456789 2.490432 1.518999 2.570066 2.543691 3.898177 0.000000 6.003138 4.541180 2.461117 2.841591 1.435207 2.451608 3.858615 0.000000 6.516842 4.951595 2.861852 2.483754 2.468994 1.431621 4.380819 1.393219 0.000000 4.418280 3.730022 2.532740 1.437888 3.809240 2.473170 2.983646 4.278360 3.781101 0.000000 6.895719 5.503730 3.816578 2.495413 4.304153 1.434188 5.065397 3.767127 2.496925 2.833067 0.000000 4.732003 3.921284 2.566300 3.890203 1.521400 4.390249 2.983364 2.542390 3.838394 5.098456 5.824404 0.000000 5.651935 4.871292 3.808116 2.470705 4.947841 2.840377 4.380754 5.113700 4.271909 1.397247 2.443460 6.341055 0.000000 6.793711 5.662668 4.320841 2.871401 5.154874 2.461469 5.263354 4.913007 3.772494 2.456192 1.395390 6.655039 1.430257 0.000000 1.265752 1.381156 2.616866 3.426294 3.522912 4.734954 1.549923 4.782470 5.274825 3.549377 5.787283 3.776000 4.849366 5.841668 0.000000 2.654791 3.241191 2.183619 2.767038 3.385937 4.174093 1.104057 4.583976 4.896190 2.723099 5.146598 3.933631 4.048348 5.104734 2.132993 0.000000 2.735638 3.136089 2.173129 3.458582 2.673406 4.654872 1.103833 4.089378 4.881770 4.020616 5.918927 2.547439 5.410755 6.233843 2.126831 1.755157 0.000000 6.793052 5.310085 3.443798 3.937751 2.182591 3.445738 4.724371 1.096244 2.159893 5.374578 4.653893 2.712122 6.183814 5.887633 5.601762 5.514016 4.771894 0.000000 7.590814 5.928827 3.958294 3.475482 3.463358 2.185922 5.477242 2.166408 1.096459 4.656182 2.721314 4.708655 4.905047 4.111651 6.341636 5.972473 5.956466 2.495842 0.000000 3.618169 3.458794 2.776712 2.198062 4.179925 3.471809 2.622339 4.939850 4.674441 1.094471 3.927215 5.246136 2.151433 3.440712 2.988537 2.113410 3.659126 6.020015 5.624238 0.000000 7.915524 6.393665 4.687800 3.481223 4.930238 2.183458 6.033053 4.102094 2.714507 3.929710 1.096683 6.417975 3.444107 2.168345 6.770007 6.176005 6.824319 4.802945 2.476882 5.023886 0.000000 4.827322 4.530593 2.942121 4.296600 2.188208 4.921685 3.039352 3.249837 4.474908 5.390082 6.332932 1.107196 6.670615 7.081667 4.050731 3.796193 2.297233 3.425780 5.355869 5.422954 6.970010 0.000000 5.754391 4.755854 3.470297 4.649116 2.173103 4.862160 4.069708 2.611788 4.003853 5.961266 6.268716 1.103014 7.118338 7.256377 4.790877 5.016814 3.639732 2.314690 4.676429 6.222404 6.703087 1.780247 0.000000 4.086150 3.301210 2.874557 4.249336 2.191555 4.930113 2.897819 3.321516 4.533690 5.303893 6.340602 1.105959 6.602414 7.054797 3.236884 3.949508 2.441357 3.540460 5.439522 5.295656 7.004902 1.778959 1.783582 0.000000 5.927889 5.421241 4.692475 3.460867 5.924057 3.935941 5.009979 6.184445 5.367465 2.162361 3.431369 7.256021 1.095591 2.189055 5.319765 4.512762 6.049383 7.262133 5.982869 2.471412 4.344985 7.530072 8.090615 7.442934 0.000000 7.754330 6.637651 5.416208 3.966705 6.225192 3.457106 6.328897 5.889742 4.661658 3.442564 2.167475 7.733006 2.191630 1.095392 6.852378 6.111762 7.309443 6.813720 4.816700 4.334368 2.507211 8.161346 8.301679 8.138957 2.515286 0.000000 3.236260 1.019869 2.428422 2.893771 2.935024 3.711552 2.648239 3.721044 4.054563 3.441333 4.739434 3.575726 4.509660 5.076043 2.100047 3.482769 3.354664 4.496101 4.984500 3.481549 5.551605 4.348062 4.297687 3.146607 5.214820 6.062135 0.000000 2.555990 1.019536 3.873692 4.374929 4.491792 5.362426 3.427271 5.436563 5.816996 4.495816 6.253391 4.767508 5.513602 6.325403 2.072136 4.089142 4.001137 6.147473 6.740292 4.154865 7.117956 5.398779 5.530409 4.014455 5.946983 7.230846 1.766413 0.000000 0.8500809 0.5125133 0.3516013 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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6385 LenP2D= 21851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.48D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -632.030218407326 -632.004938637670 0.025279769656 -632.226464319655 -0.221525681984 -632.134695826474 0.091768493181 -632.313444908138 -0.178749081664 -632.338968371523 -0.025523463386 -632.339314632265 -0.000346260741 -632.339533701012 -0.000219068748 -632.339590485374 -0.000056784361 -632.339594263101 -0.000003777727 -632.339714374909 -0.000120111809 -632.339714453858 -0.000000078949 -632.339714659585 -0.000000205727 -632.339714743239 -0.000000083654 -632.339714768092 -0.000000024853 -632.339714768859 -0.000000000767 -632.339714768905 -0.000000000046 -632.339714768929 -0.000000000024 -632.339714768912 0.000000000018 -632.339714769 19 6.301197441623e+02 -3.352371885447e+03 1.150021723310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.97668184e-01 -2.69444557e-01 -1.30244092e+00 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008609102 0.003646823 0.046851900 0.012214202 -0.007695809 -0.003166677 0.021055274 0.006735790 -0.008161111 0.008706159 -0.006609803 -0.002940805 0.015909025 -0.005737951 -0.002997604 -0.009347559 0.005997558 0.003376534 -0.002119063 0.002444749 -0.013408550 -0.029467584 0.008291582 0.008030127 0.005763830 0.021416964 0.002508487 -0.012702235 -0.024487187 -0.001169033 -0.019434099 -0.011894888 0.001981097 0.005601950 0.007433612 0.002960037 0.018739499 -0.012267549 -0.006657531 -0.020056884 0.015708268 0.007287895 0.008290864 -0.006195523 -0.031927117 -0.004666312 -0.007368259 -0.001506399 0.003993110 0.006535261 -0.000920139 0.002998652 0.005481668 0.000659866 -0.006131768 0.001195944 0.001703749 0.007537283 0.000039385 -0.001183997 -0.002795915 0.005381438 0.001737656 0.006217559 -0.000779078 -0.006811442 -0.001198032 0.004875668 0.000944059 0.006662658 -0.003704255 0.000499263 -0.000506703 -0.006321667 -0.001031225 -0.006198329 -0.002161003 0.000994071 -0.000905508 0.000962901 -0.003858608 0.000449030 -0.000924637 0.006205497 0.046851900 0.010739634 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -632.359077019791 -632.359115712458 -0.000038692667 -632.359115274471 0.000000437987 -632.358978823223 0.000136451247 -632.358978917422 -0.000000094199 -632.358978968863 -0.000000051441 -632.358979101824 -0.000000132961 -632.358979116635 -0.000000014811 -632.358979117338 -0.000000000703 -632.358979117376 -0.000000000037 -632.358979117398 -0.000000000022 -632.358979117387 0.000000000011 -632.358979117 12 6.291190750821e+02 -3.324899683163e+03 1.136488605745e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 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 V V V V V V V V V V V V V V V V V V V V V V -18.729051 -14.020776 -10.005055 -9.925394 -9.923987 -9.922950 -9.921980 -9.912472 -9.912269 -9.912100 -9.911965 -9.911728 -9.911586 -9.910104 -9.900388 -0.942150 -0.827441 -0.802631 -0.759350 -0.724181 -0.695391 -0.676571 -0.649972 -0.621248 -0.567394 -0.546652 -0.544894 -0.524392 -0.493671 -0.469496 -0.461773 -0.441307 -0.414260 -0.411566 -0.391725 -0.385944 -0.382405 -0.375860 -0.368030 -0.354662 -0.349143 -0.347575 -0.340700 -0.325387 -0.318781 -0.298484 -0.293800 -0.290547 -0.259295 -0.228340 -0.224638 -0.207985 -0.190894 -0.078514 -0.047048 -0.020743 -0.015688 0.039699 0.060146 0.085911 0.094681 0.100533 0.109117 0.114447 0.118618 0.122918 0.129952 0.140499 0.147083 0.149301 0.152808 0.160538 0.168812 0.178236 0.199613 0.209665 0.215872 0.219324 0.228527 0.239320 0.246072 0.258132 0.263797 0.267530 0.268021 0.285643 0.303984 0.309459 0.313291 0.328377 0.331649 0.347850 0.349795 0.357194 0.363448 0.371595 0.373768 0.377946 0.382097 0.388712 0.393395 0.397761 0.405986 0.414580 0.421803 0.428960 0.447717 0.454288 0.460217 0.462963 0.482751 0.491146 0.494121 0.520963 0.530020 0.536396 0.545090 0.581798 0.592399 0.594126 0.607373 0.618555 0.637501 0.669301 0.680795 0.720704 0.725843 0.756872 0.777420 0.805634 0.811845 0.820683 0.855028 0.861510 0.873890 0.917990 0.942302 0.954994 0.968690 0.981382 0.995787 1.000610 1.020103 1.023907 1.063328 1.076941 1.099580 1.130878 1.141082 1.164985 1.192808 1.215156 1.234388 1.255787 1.278925 1.318960 1.338074 1.424984 1.450284 1.475743 1.679582 22.277058 22.450597 22.472366 22.565675 22.577142 22.603409 22.638901 22.653456 22.677496 22.700809 22.735584 22.767916 22.807670 31.454316 41.556519 29.117771 22.045694 15.959128 15.955566 15.953566 15.954168 15.953362 15.953730 15.955345 15.954198 15.954618 15.955862 15.954633 15.954190 15.955637 2.487467 2.105353 1.502823 1.497423 1.531475 1.537192 1.591910 1.596346 1.517383 1.509532 1.539118 1.582321 1.454978 1.340746 1.081447 1.390170 1.305383 1.132482 1.523408 1.238049 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2.647569 2.742807 2.657697 2.708884 2.690122 2.733013 3.152918 2.997882 2.752266 2.866870 3.353594 2.886779 2.826657 2.883723 5.130413 57.412187 57.398904 57.407993 57.401828 57.404424 57.414534 57.391604 57.396896 57.402641 57.402164 57.398282 57.388421 57.384144 80.074458 105.845257 6.291190750821D+02 PT6851.700S 2017-05-30T19:10:48.000+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 27 28 O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.208420 -0.616909 0.276082 0.218939 0.358861 0.449013 -0.810200 -0.482955 -0.484080 -0.384337 -0.455168 -0.865842 -0.284454 -0.248355 0.224319 0.268772 0.273379 0.238672 0.239101 0.228101 0.241705 0.228129 0.238306 0.249252 0.229242 0.230949 0.317523 0.330374 0.00000 -9.92295 -9.92198 -9.91247 -9.91227 -9.91210 -9.91196 -9.91173 -9.91159 -9.91010 -9.90039 -0.94215 -0.82744 -0.80263 -0.75935 -0.72418 -0.69539 -0.67657 -0.64997 -0.62125 -0.56739 -0.54665 -0.54489 -0.52439 -0.49367 -0.46950 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0.14051 0.07464 0.50813 0.23304 0.50944 0.22164 0.51668 0.24996 0.51551 0.24571 0.51741 0.23533 0.51594 0.24308 0.50738 0.25361 0.51229 0.25405 0.50803 0.25249 0.51586 0.25440 0.51585 0.25358 0.48744 0.16541 0.48853 0.18400 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 27 28 O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.264088 -0.601643 0.143800 0.208164 0.322074 0.416825 -0.673657 -0.439209 -0.475192 -0.379674 -0.437813 -0.841673 -0.261909 -0.245625 0.194404 0.258828 0.268920 0.233364 0.238778 0.247263 0.240983 0.239010 0.233658 0.239481 0.229742 0.230569 0.347153 0.327466 0.00000 -1.02860593e+00 8.40902017e-01 9.22204665e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6145 2.1374 2.3440 4.1107 -96.4393 -84.5926 -87.1559 11.6677 5.1742 -1.6694 -7.0434 4.8034 2.2400 11.6677 5.1742 -1.6694 -144.7841 34.7980 53.5296 -40.4860 45.2884 56.2205 -3.7912 3.9278 25.2447 -27.8588 -2675.0598 -1404.0379 -355.4708 150.2545 174.1152 32.9334 -80.3360 103.2831 -128.1016 -695.9831 -476.4567 -299.4933 -106.0159 70.8766 -28.8981 0 -632.3589791 3.461E-9 1.961E-5 -5.2365901,3.5711744,1.6654157,8.6746369,3.8468745,-1.2411636 C01 [X(C13H13N1O1)] -1.0286059 0.840902 0.9222047 @ 0.000030756 -0.000043437 -0.000035722 0.000017344 0.000002140 -0.000021356 0.000057090 0.000026674 0.000024803 -0.000015207 -0.000038660 -0.000034881 -0.000012062 0.000004815 0.000040639 -0.000040155 0.000028316 0.000020163 -0.000016240 0.000007655 0.000037500 0.000022515 0.000001317 -0.000042234 -0.000000913 -0.000025480 0.000003303 0.000002703 -0.000004393 -0.000011488 0.000010555 0.000006826 0.000001999 0.000028078 0.000005385 -0.000012002 -0.000019328 0.000013434 -0.000001564 0.000011181 -0.000012685 -0.000000597 -0.000040236 0.000011399 0.000021647 0.000008134 0.000009093 -0.000006959 0.000003751 0.000021770 -0.000010061 0.000004048 -0.000003786 0.000006031 0.000002270 0.000005477 0.000003321 -0.000008056 0.000001171 0.000038224 0.000001638 0.000004570 0.000001431 -0.000007488 0.000014819 0.000004043 0.000000989 0.000001040 0.000020469 -0.000028915 -0.000027740 -0.000032377 -0.000000175 0.000002538 -0.000000744 -0.000003792 0.000006181 -0.000000730 -0.000002396 -0.000010051 -0.000011493 -0.000006089 -0.000008389 -0.000001364 186.14519999999993 AuxInfo=1/0/N:12,14,13,11,10,8,9,7,5,6,4,3,15,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:28O1NC3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6s8;s4;s6;s5;s10;s11s13;s1s2s7;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000066550 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:12,14,13,11,10,8,9,7,5,6,4,3,15,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:28O1NC3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6s8;s4;s6;s5;s10;s11s13;s1s2s7;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31677.inp" -scrdir="/scratch/" chk=000066550-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066550 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000270 0.000061 0.155820 0.031954 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.156090e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 926.9330138062 176 412 176 53 53 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 28 28 28 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 0 0 186.14519999999993 AuxInfo=1/0/N:12,14,13,11,10,8,9,7,5,6,4,3,15,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:28O1NC3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6s8;s4;s6;s5;s10;s11s13;s1s2s7;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322111 0.000000 3.781280 2.857823 0.000000 4.546714 3.457409 1.449719 0.000000 4.687674 3.532766 1.413582 2.477476 0.000000 5.916254 4.505692 2.507069 1.450685 2.870013 0.000000 2.456789 2.490432 1.518999 2.570066 2.543691 3.898177 0.000000 6.003139 4.541180 2.461117 2.841591 1.435207 2.451608 3.858615 0.000000 6.516843 4.951595 2.861852 2.483754 2.468994 1.431621 4.380819 1.393219 0.000000 4.418280 3.730022 2.532741 1.437888 3.809240 2.473170 2.983647 4.278360 3.781101 0.000000 6.895719 5.503731 3.816579 2.495413 4.304153 1.434188 5.065397 3.767127 2.496924 2.833067 0.000000 4.732003 3.921284 2.566299 3.890203 1.521400 4.390250 2.983363 2.542391 3.838395 5.098456 5.824404 0.000000 5.651935 4.871292 3.808116 2.470705 4.947840 2.840377 4.380753 5.113699 4.271909 1.397247 2.443459 6.341055 0.000000 6.793711 5.662667 4.320841 2.871401 5.154874 2.461469 5.263354 4.913006 3.772493 2.456192 1.395390 6.655039 1.430257 0.000000 1.265753 1.381156 2.616866 3.426294 3.522911 4.734954 1.549922 4.782470 5.274826 3.549377 5.787283 3.775999 4.849365 5.841668 0.000000 2.654791 3.241191 2.183619 2.767038 3.385937 4.174093 1.104057 4.583976 4.896190 2.723099 5.146597 3.933631 4.048347 5.104734 2.132992 0.000000 2.735639 3.136089 2.173128 3.458582 2.673406 4.654872 1.103833 4.089378 4.881770 4.020617 5.918928 2.547438 5.410755 6.233843 2.126830 1.755157 0.000000 6.793052 5.310084 3.443797 3.937751 2.182591 3.445739 4.724371 1.096244 2.159894 5.374579 4.653893 2.712122 6.183814 5.887634 5.601761 5.514015 4.771894 0.000000 7.590814 5.928827 3.958294 3.475482 3.463358 2.185923 5.477242 2.166407 1.096459 4.656183 2.721315 4.708656 4.905048 4.111652 6.341636 5.972473 5.956467 2.495842 0.000000 3.618169 3.458794 2.776713 2.198062 4.179925 3.471810 2.622339 4.939850 4.674442 1.094471 3.927215 5.246136 2.151433 3.440711 2.988537 2.113410 3.659126 6.020015 5.624238 0.000000 7.915524 6.393665 4.687800 3.481223 4.930237 2.183457 6.033053 4.102094 2.714506 3.929710 1.096683 6.417975 3.444108 2.168346 6.770007 6.176005 6.824318 4.802945 2.476882 5.023886 0.000000 4.827323 4.530593 2.942120 4.296600 2.188209 4.921686 3.039353 3.249838 4.474909 5.390083 6.332933 1.107196 6.670615 7.081667 4.050732 3.796194 2.297233 3.425779 5.355870 5.422954 6.970010 0.000000 5.754392 4.755854 3.470297 4.649117 2.173104 4.862161 4.069709 2.611789 4.003854 5.961267 6.268716 1.103015 7.118338 7.256378 4.790877 5.016814 3.639732 2.314689 4.676429 6.222405 6.703087 1.780247 0.000000 4.086150 3.301211 2.874557 4.249337 2.191556 4.930114 2.897819 3.321517 4.533691 5.303894 6.340603 1.105958 6.602414 7.054798 3.236884 3.949508 2.441356 3.540460 5.439523 5.295656 7.004902 1.778960 1.783582 0.000000 5.927888 5.421241 4.692476 3.460867 5.924056 3.935941 5.009979 6.184444 5.367465 2.162360 3.431369 7.256020 1.095591 2.189054 5.319765 4.512761 6.049383 7.262133 5.982870 2.471412 4.344985 7.530072 8.090616 7.442934 0.000000 7.754330 6.637651 5.416208 3.966704 6.225191 3.457105 6.328897 5.889741 4.661657 3.442564 2.167475 7.733005 2.191630 1.095391 6.852377 6.111761 7.309443 6.813720 4.816700 4.334368 2.507211 8.161345 8.301679 8.138957 2.515287 0.000000 3.236261 1.019870 2.428422 2.893771 2.935023 3.711552 2.648238 3.721044 4.054563 3.441333 4.739435 3.575726 4.509660 5.076043 2.100047 3.482769 3.354664 4.496100 4.984500 3.481549 5.551604 4.348062 4.297688 3.146607 5.214819 6.062134 0.000000 2.555990 1.019536 3.873692 4.374929 4.491792 5.362427 3.427271 5.436563 5.816996 4.495817 6.253392 4.767508 5.513602 6.325403 2.072136 4.089141 4.001137 6.147473 6.740293 4.154865 7.117956 5.398779 5.530410 4.014456 5.946983 7.230846 1.766414 0.000000 C13H13NO 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 0 0 186.14519999999993 AuxInfo=1/0/N:12,14,13,11,10,8,9,7,5,6,4,3,15,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:28O1NC3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s5;s6s8;s4;s6;s5;s10;s11s13;s1s2s7;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8500810 0.5125133 0.3516013 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= 6786 NPrTT= 34807 LenC2= 6385 LenP2D= 21851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.48D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -632.078845298574 -632.034143124387 0.044702174187 -632.236397195638 -0.202254071251 -632.166852468837 0.069544726801 -632.327426935577 -0.160574466740 -632.357771021133 -0.030344085556 -632.358191263273 -0.000420242140 -632.358752691196 -0.000561427922 -632.358781638544 -0.000028947349 -632.358783093247 -0.000001454702 -632.358966584871 -0.000183491625 -632.358966385879 0.000000198993 -632.358966810412 -0.000000424534 -632.358966874918 -0.000000064506 -632.358966909135 -0.000000034217 -632.358966909681 -0.000000000546 -632.358966909755 -0.000000000074 -632.358966909749 0.000000000007 -632.358966909756 -0.000000000007 -632.358966910 19 6.291192884959e+02 -3.324900191448e+03 1.136488922236e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094517. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.49D-15 1.15D-09 XBig12= 4.64D+02 1.01D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.49D-15 1.15D-09 XBig12= 1.01D+02 1.74D+00. 84 vectors produced by pass 2 Test12= 7.49D-15 1.15D-09 XBig12= 5.07D-01 5.97D-02. 84 vectors produced by pass 3 Test12= 7.49D-15 1.15D-09 XBig12= 1.23D-04 9.32D-04. 57 vectors produced by pass 4 Test12= 7.49D-15 1.15D-09 XBig12= 2.91D-08 1.89D-05. 6 vectors produced by pass 5 Test12= 7.49D-15 1.15D-09 XBig12= 3.90D-12 1.88D-07. 2 vectors produced by pass 6 Test12= 7.49D-15 1.15D-09 XBig12= 1.60D-15 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 401 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.071 13.896 177.741 -14.092 10.540 87.178 370.671 25.738 383.077 -48.094 41.188 151.912 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1560.300S 2017-05-30T19:17:27.000+02:00 -18.72905 -14.02078 -10.00505 -9.92538 -9.92399 -9.92295 -9.92198 -9.91247 -9.91225 -9.91209 -9.91197 -9.91172 -9.91158 -9.91010 -9.90038 -0.94215 -0.82744 -0.80262 -0.75934 -0.72418 -0.69539 -0.67657 -0.64997 -0.62124 -0.56739 -0.54665 -0.54489 -0.52439 -0.49367 -0.46949 -0.46177 -0.44130 -0.41426 -0.41156 -0.39172 -0.38594 -0.38240 -0.37586 -0.36803 -0.35466 -0.34914 -0.34757 -0.34070 -0.32538 -0.31878 -0.29848 -0.29380 -0.29054 -0.25930 -0.22834 -0.22464 -0.20798 -0.19089 -0.07851 -0.04704 -0.02074 -0.01568 0.03970 0.06015 0.08592 0.09470 0.10054 0.10912 0.11446 0.11862 0.12293 0.12996 0.14051 0.14709 0.14931 0.15282 0.16056 0.16884 0.17824 0.19962 0.20968 0.21588 0.21935 0.22855 0.23933 0.24611 0.25816 0.26381 0.26761 0.26803 0.28563 0.30399 0.30947 0.31331 0.32836 0.33169 0.34787 0.34983 0.35724 0.36347 0.37158 0.37378 0.37795 0.38211 0.38873 0.39340 0.39782 0.40600 0.41463 0.42182 0.42898 0.44774 0.45428 0.46021 0.46297 0.48276 0.49114 0.49411 0.52097 0.53001 0.53641 0.54510 0.58181 0.59239 0.59414 0.60737 0.61857 0.63751 0.66931 0.68078 0.72069 0.72584 0.75683 0.77740 0.80558 0.81182 0.82069 0.85501 0.86151 0.87387 0.91799 0.94231 0.95499 0.96867 0.98139 0.99579 1.00063 1.02012 1.02385 1.06335 1.07696 1.09962 1.13089 1.14110 1.16502 1.19284 1.21519 1.23440 1.25585 1.27894 1.31898 1.33806 1.42498 1.45029 1.47575 1.67957 22.27706 22.45060 22.47238 22.56569 22.57715 22.60342 22.63891 22.65347 22.67750 22.70082 22.73559 22.76793 22.80768 31.45432 41.55652 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 27 28 O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.264065 -0.601576 0.143700 0.207897 0.322220 0.416783 -0.673682 -0.439124 -0.475199 -0.379445 -0.437839 -0.841630 -0.261832 -0.245647 0.194346 0.258873 0.268955 0.233329 0.238784 0.247246 0.240954 0.238984 0.233637 0.239454 0.229697 0.230566 0.347137 0.327475 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C C C C C C C C -0.264065 0.073036 0.143700 0.207897 0.322220 0.416783 -0.145854 -0.205795 -0.236415 -0.132199 -0.196885 -0.129555 -0.032135 -0.015080 0.194346 0.00000 -1.04525658e+00 1.03117725e+00 6.78116541e-01 1.90070966e+02 1.38956986e+01 1.77740926e+02 -1.40920965e+01 1.05400141e+01 8.71784072e+01 -11.6062 -0.0007 -0.0001 0.0005 4.9040 7.4443 26.3536 46.5586 72.9574 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 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|A|A|A|A|A|A 26.0722 46.4237 72.9496 106.9792 152.8739 163.9730 232.0520 270.8400 317.6614 332.8480 363.9191 420.3529 428.4032 474.6619 497.7781 503.4159 510.6533 517.5452 559.1197 564.4629 613.6713 658.4425 663.0379 701.2006 731.4753 756.9980 790.7491 830.2938 837.5378 854.2793 867.7636 888.9622 958.8710 969.1044 977.1309 993.7093 1013.0664 1039.5626 1040.7215 1058.2359 1076.7259 1157.5241 1174.8557 1188.0611 1197.8931 1238.3302 1245.0316 1267.8413 1283.8687 1337.0858 1360.4786 1398.7340 1407.4480 1411.7029 1429.0263 1456.7676 1470.3392 1475.1192 1490.7945 1518.7683 1575.7140 1577.7765 1601.9372 1630.7727 1641.4560 2973.0149 3024.1522 3049.5728 3072.7264 3084.6089 3119.7400 3122.4069 3134.5213 3144.5966 3151.9834 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