Gaussian 09 GINC-KIMIK2066 CBGUSER 000024521 EM64L-G09RevD.01 28-Apr-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 176.12719999999996 0 1 AuxInfo=1/0/N:4,5,14,12,13,10,11,8,9,3,6,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:28OO1CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;;s1s2;s6;s7s8;s6;s6;s10;s11;s12s13;s3;s4;s4;s4;s5;s5;s5;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3896.inp" -scrdir="/scratch/" chk=000024521.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000024521 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 16 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 1 15.9949146 15.9949146 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 1.0078250 0 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 3 7 7 4 5 15 16 17 18 19 20 21 8 10 11 9 9 22 23 12 24 13 25 14 26 14 27 28 1.4315 1.3606 1.2207 1.52 1.5221 1.097 1.0951 1.0941 1.096 1.0943 1.0954 1.0956 1.4546 1.395 1.3948 1.4806 1.3515 1.0879 1.0842 1.3949 1.086 1.395 1.0874 1.3947 1.0862 1.3949 1.086 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 5 3 3 3 16 16 17 3 3 3 19 19 20 8 8 10 1 1 2 6 6 9 7 7 8 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 4 5 15 5 15 15 16 17 18 17 18 18 19 20 21 20 21 21 10 11 11 2 9 9 9 22 22 8 23 23 12 24 24 13 25 25 14 26 26 14 27 27 13 28 28 115.4387 109.5574 108.9483 108.9742 110.7949 110.1867 108.3398 110.9629 112.3043 110.9724 107.2023 108.4048 106.7848 111.4716 110.2867 110.9606 108.5845 108.7668 106.6167 119.9954 120.0095 119.9952 126.9356 107.5977 125.4666 125.2594 115.4325 119.3039 120.1809 116.9316 122.8747 120.0025 122.595 117.3911 119.9992 121.0615 118.9393 119.997 120.0396 119.9628 119.9945 120.0129 119.9927 120.0116 119.996 119.9923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 3 3 1 1 1 5 5 5 15 15 15 1 1 1 4 4 4 15 15 15 10 10 11 11 8 8 11 11 8 8 10 10 1 1 2 2 6 6 22 22 6 6 24 24 6 6 25 25 10 10 26 26 11 11 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 5 15 2 9 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 9 22 9 22 12 24 12 24 13 25 13 25 8 23 8 23 7 23 7 23 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 28 59.351 -179.296 -61.2724 29.9957 -149.929 173.5777 -66.4566 52.9838 53.3446 173.3104 -67.2493 -66.5384 53.4274 172.8677 179.0038 58.3057 -59.6045 -60.4007 178.9012 60.991 60.5811 -60.117 -178.0272 20.0082 -160.7452 -159.9951 19.2515 -179.9897 1.2687 0.0136 -178.728 179.9989 0.0793 -0.0044 -179.924 -179.4262 -0.693 0.6477 179.3808 179.4973 0.8422 0.2776 -178.3775 -0.0134 -179.7243 178.7926 -0.9184 -0.005 -179.993 179.9163 -0.0716 0.004 -179.9259 179.7151 -0.2147 0.0052 179.9351 179.9932 -0.0769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 168 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= 6328 NPrTT= 32214 LenC2= 5607 LenP2D= 18672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.62D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00343 0.00482 0.00492 0.00666 0.01024 0.01906 0.01938 0.02056 0.02123 0.02139 0.02156 0.02156 0.02156 0.02158 0.02158 0.02159 0.02194 0.02718 0.04114 0.05291 0.05591 0.05661 0.05737 0.05748 0.06386 0.08304 0.14888 0.15903 0.15990 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16013 0.16052 0.16127 0.16242 0.17675 0.19591 0.21970 0.22000 0.22005 0.22392 0.23537 0.24870 0.25205 0.27173 0.27508 0.30423 0.31099 0.33987 0.34137 0.34177 0.34252 0.34290 0.34330 0.34704 0.35084 0.35128 0.35249 0.35259 0.35271 0.35314 0.35465 0.36460 0.38210 0.39885 0.42190 0.42687 0.46271 0.46476 0.46495 0.48708 0.53366 0.56313 0.91270 RFO step: Lambda=-1.77746708D-08. 1 2 3 0.00160642 0.00000114 0.00000000 0.00000074 0.00000007 0.00000007 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 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 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 2.84723 2.65221 2.38149 2.90285 2.89176 2.09039 2.08927 2.08392 2.08730 2.08849 2.08513 2.08688 2.77609 2.69514 2.69277 2.79137 2.58557 2.07933 2.06796 2.66027 2.07013 2.66514 2.07290 2.67841 2.07052 2.67193 2.06999 2.07035 2.03740 1.89874 1.83830 1.86762 1.99032 1.91683 1.94593 1.91885 1.93211 1.92835 1.88819 1.89175 1.90366 1.91869 1.93478 1.93158 1.89323 1.89216 1.89235 2.15008 2.06867 2.06443 2.15321 1.91849 2.21147 2.22315 2.03280 2.02724 2.10374 2.02779 2.15166 2.10594 2.09303 2.08422 2.11299 2.07752 2.09267 2.10084 2.09123 2.09112 2.09362 2.09342 2.09614 2.08854 2.09634 2.09830 1.44535 -2.69735 -0.62463 0.01842 -3.12880 3.11480 -1.08318 1.02754 1.06887 -3.12911 -1.01838 -1.12961 0.95560 3.06632 3.12125 1.02817 -1.07224 -1.08143 3.10868 1.00827 1.10168 -0.99140 -3.09181 0.00775 -3.13316 -3.13593 0.00636 3.13907 -0.00132 -0.00045 -3.14083 -3.13953 0.00174 0.00008 3.14135 -3.13426 0.00755 0.00146 -3.13992 -3.13901 0.00235 0.00189 -3.13993 0.00037 -3.14104 3.14077 -0.00064 0.00035 3.14156 -3.14091 0.00029 0.00007 -3.14145 3.14148 -0.00004 -0.00043 3.14109 3.14155 -0.00012 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00016 0.00004 0.00001 0.00001 0.00009 0.00000 0.00000 -0.00006 0.00000 -0.00005 0.00001 0.00002 -0.00002 0.00005 0.00004 -0.00008 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00011 0.00023 -0.00014 0.00009 -0.00014 -0.00004 0.00003 -0.00022 0.00017 0.00000 0.00013 -0.00010 0.00002 0.00003 0.00000 -0.00013 0.00006 0.00001 0.00003 -0.00003 0.00002 0.00000 -0.00004 0.00003 0.00001 0.00001 0.00005 -0.00007 0.00005 -0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00134 -0.00147 -0.00146 -0.00004 -0.00002 -0.00045 -0.00032 -0.00019 -0.00034 -0.00022 -0.00008 -0.00024 -0.00011 0.00002 -0.00032 -0.00041 -0.00036 -0.00021 -0.00030 -0.00025 -0.00035 -0.00044 -0.00040 -0.00010 -0.00017 -0.00010 -0.00018 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00002 0.00002 0.00001 0.00006 0.00004 0.00008 0.00006 -0.00008 -0.00006 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00001 0.00003 0.00006 0.00005 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00003 -0.00004 -0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 0.00005 -0.00002 0.00008 -0.00006 -0.00002 -0.00003 0.00004 0.00008 -0.00007 0.00001 -0.00005 0.00000 0.00003 0.00003 -0.00005 0.00005 -0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00005 -0.00005 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00078 -0.00077 -0.00070 -0.00009 -0.00006 0.00020 0.00015 0.00014 0.00013 0.00007 0.00007 0.00010 0.00005 0.00004 -0.00055 -0.00053 -0.00049 -0.00054 -0.00051 -0.00047 -0.00055 -0.00053 -0.00049 -0.00036 -0.00007 -0.00036 -0.00007 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00011 0.00001 0.00014 0.00020 0.00006 -0.00009 -0.00024 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00010 0.00008 -0.00001 -0.00001 0.00010 -0.00001 0.00000 -0.00005 0.00003 -0.00004 -0.00001 0.00001 -0.00005 0.00001 0.00000 -0.00007 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00020 -0.00006 0.00003 -0.00016 -0.00007 0.00007 -0.00014 0.00009 0.00002 0.00008 -0.00010 0.00005 0.00006 -0.00005 -0.00008 0.00005 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00007 0.00000 -0.00007 0.00006 -0.00001 -0.00005 0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00002 0.00000 0.00004 -0.00004 0.00001 0.00000 -0.00001 -0.00212 -0.00223 -0.00217 -0.00013 -0.00008 -0.00025 -0.00018 -0.00004 -0.00022 -0.00015 -0.00001 -0.00014 -0.00006 0.00007 -0.00087 -0.00093 -0.00085 -0.00075 -0.00081 -0.00073 -0.00091 -0.00097 -0.00088 -0.00046 -0.00024 -0.00046 -0.00024 0.00000 -0.00004 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00003 0.00015 0.00008 0.00020 0.00012 0.00000 -0.00009 -0.00022 -0.00001 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00002 0.00000 0.00003 2.84714 2.65229 2.38148 2.90284 2.89186 2.09038 2.08928 2.08387 2.08733 2.08845 2.08512 2.08689 2.77604 2.69515 2.69277 2.79130 2.58559 2.07934 2.06797 2.66027 2.07012 2.66513 2.07289 2.67841 2.07051 2.67192 2.06999 2.07035 2.03734 1.89895 1.83824 1.86765 1.99016 1.91676 1.94600 1.91870 1.93220 1.92837 1.88827 1.89165 1.90371 1.91876 1.93473 1.93150 1.89328 1.89218 1.89235 2.15007 2.06868 2.06443 2.15320 1.91851 2.21146 2.22322 2.03280 2.02717 2.10380 2.02778 2.15160 2.10595 2.09306 2.08418 2.11299 2.07751 2.09269 2.10083 2.09126 2.09109 2.09362 2.09345 2.09611 2.08855 2.09634 2.09829 1.44323 -2.69958 -0.62680 0.01830 -3.12888 3.11455 -1.08336 1.02750 1.06865 -3.12925 -1.01840 -1.12975 0.95553 3.06639 3.12038 1.02724 -1.07309 -1.08218 3.10787 1.00754 1.10077 -0.99237 -3.09269 0.00728 -3.13340 -3.13639 0.00611 3.13907 -0.00136 -0.00045 -3.14088 -3.13953 0.00175 0.00009 3.14137 -3.13423 0.00770 0.00154 -3.13972 -3.13889 0.00235 0.00180 -3.14015 0.00036 -3.14107 3.14080 -0.00064 0.00036 3.14155 -3.14092 0.00028 0.00009 -3.14147 3.14152 -0.00003 -0.00044 3.14111 3.14155 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.005995 0.001606 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.028293e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 3 7 7 4 5 15 16 17 18 19 20 21 8 10 11 9 9 22 23 12 24 13 25 14 26 14 27 28 1.5067 1.4035 1.2602 1.5361 1.5303 1.1062 1.1056 1.1028 1.1046 1.1052 1.1034 1.1043 1.469 1.4262 1.425 1.4771 1.3682 1.1003 1.0943 1.4078 1.0955 1.4103 1.0969 1.4174 1.0957 1.4139 1.0954 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 4 4 5 3 3 3 16 16 17 3 3 3 19 19 20 8 8 10 1 1 2 6 6 9 7 7 8 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 4 5 15 5 15 15 16 17 18 17 18 18 19 20 21 20 21 21 10 11 11 2 9 9 9 22 22 8 23 23 12 24 24 13 25 25 14 26 26 14 27 27 13 28 28 116.7343 108.79 105.3266 107.0067 114.0369 109.8264 111.4939 109.9418 110.7019 110.4863 108.1852 108.3891 109.0715 109.933 110.8548 110.6713 108.4742 108.4126 108.4236 123.1905 118.5261 118.2833 123.3698 109.9215 126.7078 127.377 116.4708 116.1522 120.5353 116.1839 123.2808 120.6615 119.9216 119.4168 121.0654 119.0332 119.9014 120.3693 119.8185 119.8122 119.9557 119.944 120.1002 119.6647 120.1115 120.2238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 3 3 1 1 1 5 5 5 15 15 15 1 1 1 4 4 4 15 15 15 10 10 11 11 8 8 11 11 8 8 10 10 1 1 2 2 6 6 22 22 6 6 24 24 6 6 25 25 10 10 26 26 11 11 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 3 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 5 15 2 9 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 9 22 9 22 12 24 12 24 13 25 13 25 8 23 8 23 7 23 7 23 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 82.8126 -154.5467 -35.7886 1.0557 -179.2672 178.4647 -62.0617 58.874 61.2417 -179.2847 -58.349 -64.722 54.7516 175.6872 178.8342 58.91 -61.4347 -61.9615 178.1143 57.7696 63.1214 -56.8028 -177.1475 0.4438 -179.5166 -179.6753 0.3643 179.8556 -0.0754 -0.0255 -179.9566 -179.882 0.0995 0.0047 179.9863 -179.5799 0.4324 0.0837 -179.904 -179.8522 0.1346 0.1083 -179.9049 0.0214 -179.9682 179.9528 -0.0369 0.0202 179.9982 -179.9612 0.0168 0.004 -179.9918 179.9936 -0.0022 -0.0246 179.9711 179.9975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:4,5,14,12,13,10,11,8,9,3,6,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:28OO1CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;;s1s2;s6;s7s8;s6;s6;s10;s11;s12s13;s3;s4;s4;s4;s5;s5;s5;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310233 0.000000 1.431545 2.788738 0.000000 2.411751 3.097359 1.520004 0.000000 2.404401 4.256268 1.522089 2.503981 0.000000 4.784390 4.327800 6.027030 6.101138 7.095961 0.000000 1.360557 1.220677 2.360866 2.853319 3.663397 3.834893 0.000000 3.562172 2.873621 4.734564 4.861742 5.926725 1.454562 2.455757 0.000000 2.293755 2.404063 3.562610 3.874408 4.636559 2.492405 1.480590 1.351523 0.000000 5.069663 5.186728 6.330178 6.368968 7.178699 1.395040 4.430327 2.467949 2.961357 0.000000 5.981861 5.149959 7.199863 7.268716 8.348259 1.394832 4.901624 2.467947 3.712239 2.416041 0.000000 6.434576 6.547157 7.702538 7.714523 8.488490 2.416166 5.819591 3.747047 4.346870 1.394874 2.789844 0.000000 7.175381 6.518157 8.431914 8.472598 9.498186 2.416059 6.186015 3.747103 4.889477 2.789735 1.395003 2.415966 0.000000 7.368399 7.117233 8.650940 8.667236 9.559896 2.789723 6.571512 4.244286 5.144130 2.415788 2.416037 1.394680 1.394874 0.000000 2.067328 2.638881 1.096968 2.159751 2.137951 6.476250 2.643839 5.090072 4.054499 6.969260 7.523938 8.358558 8.826447 9.194014 0.000000 3.365124 3.982008 2.168123 1.095121 2.710398 7.176774 3.889344 5.933667 4.967797 7.432190 8.326107 8.762804 9.532782 9.726308 2.552078 0.000000 2.753721 2.542715 2.183967 1.094076 3.469729 5.696359 2.646431 4.412695 3.678517 6.150614 6.740332 7.496336 7.987338 8.317187 2.489228 1.762096 0.000000 2.631332 3.648795 2.168870 1.095950 2.821558 5.814189 3.119248 4.752376 3.747959 5.863300 7.064719 7.145475 8.160266 8.195137 3.073438 1.777152 1.758018 0.000000 3.365621 4.915165 2.175660 2.772996 1.094263 8.053437 4.512461 6.839265 5.593327 8.166296 9.289118 9.484077 10.466540 10.553367 2.494480 2.526012 3.753575 3.218218 0.000000 2.651138 4.556237 2.161674 3.457654 1.095405 7.312385 3.937281 6.170533 4.867835 7.411021 8.526590 8.695143 9.663686 9.738256 2.474478 3.732826 4.314999 3.804771 1.778020 0.000000 2.671540 4.764959 2.170285 2.770608 1.095587 6.971158 3.962752 5.955139 4.633685 6.844658 8.298095 8.084712 9.347330 9.253132 3.060079 3.050216 3.804941 2.644735 1.780200 1.756875 0.000000 3.956309 2.568849 4.947588 5.001581 6.293572 2.158332 2.649115 1.087897 2.109361 3.395043 2.654170 4.558477 4.037151 4.812950 5.102490 6.010967 4.353335 5.078413 7.116673 6.562404 6.477275 0.000000 2.405795 3.320599 3.739592 4.134880 4.498604 2.793524 2.195818 2.143062 1.084159 2.743152 4.133024 4.064951 5.106990 5.079381 4.424601 5.207828 4.195284 3.796286 5.525305 4.674608 4.276322 3.093403 0.000000 4.504561 5.053742 5.717699 5.747424 6.416823 2.181279 4.122044 2.729236 2.713620 1.086049 3.416891 2.125811 3.874841 3.381592 6.477685 6.784774 5.687944 5.133005 7.399959 6.686036 5.972066 3.767286 2.173260 0.000000 6.168039 4.956562 7.309209 7.398598 8.562711 2.166332 4.960070 2.703340 4.018712 3.408516 1.087358 3.877066 2.143911 3.394185 7.480569 8.424091 6.761675 7.345541 9.457777 8.724434 8.646318 2.450683 4.654642 4.331864 0.000000 6.915060 7.310610 8.152800 8.143888 8.786546 3.400727 6.474528 4.620486 5.010519 2.154600 3.876001 1.086165 3.399984 2.153609 8.902349 9.159589 8.036699 7.463907 9.777540 8.998637 8.260080 5.507957 4.530876 2.438422 4.963210 0.000000 8.107718 7.263968 9.348114 9.388882 10.463540 3.400296 7.052247 4.620199 5.831848 3.875757 2.154314 3.400024 1.086022 2.153983 9.671541 10.438361 8.838483 9.129137 11.421280 10.609991 10.361419 4.729434 6.124974 4.960779 2.464404 4.296599 0.000000 8.410223 8.203340 9.697665 9.699667 10.563252 3.875893 7.647451 5.330456 6.209445 3.400090 3.400315 2.153967 2.154103 1.086170 10.262684 10.751116 9.363836 9.184445 11.562690 10.730925 10.210159 5.880374 6.084303 4.271425 4.288160 2.480173 2.480725 0.000000 2.0629290 0.2482758 0.2321738 -9.91763 -9.91128 -9.91109 -9.91057 -9.91044 -9.90968 -9.90701 -9.88522 -9.88226 -1.02417 -0.94538 -0.80042 -0.74279 -0.72451 -0.69043 -0.67868 -0.62914 -0.60846 -0.56628 -0.55618 -0.51672 -0.49172 -0.47476 -0.45814 -0.42765 -0.42053 -0.41542 -0.40779 -0.39199 -0.38502 -0.38422 -0.35902 -0.35210 -0.35017 -0.34441 -0.34022 -0.32155 -0.31536 -0.31083 -0.30767 -0.28587 -0.27547 -0.24699 -0.23833 -0.22443 -0.21420 -0.09406 -0.04406 -0.02086 0.03780 0.08958 0.09271 0.10024 0.10469 0.11128 0.11840 0.12090 0.13023 0.13351 0.13662 0.14795 0.15944 0.17003 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S 1.13229 0.85934 0.94509 0.88871 1.03509 1.20979 1.21964 0.16470 0.36175 0.43356 1.13245 0.85922 0.97283 0.83717 1.30239 1.06599 1.03855 0.43294 0.21444 0.36711 1.17437 0.81414 0.74863 0.49690 0.73415 0.96098 0.87895 0.01733 0.10009 0.04839 1.17419 0.81431 0.72660 0.68023 0.93426 0.94059 0.86514 0.23687 0.23253 0.11940 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0.52020 0.24414 0.51999 0.24281 -0.9545 2.0401 -0.6460 2.3432 -64.7483 -81.8505 -86.8121 5.2718 -1.9292 -1.0174 13.0553 -4.0469 -9.0084 5.2718 -1.9292 -1.0174 -25.9368 4.9924 6.4691 -40.8784 8.9966 -3.1316 5.3019 -5.0750 1.2259 0.2556 -4714.2985 -583.2037 -246.5616 -14.7434 -11.6704 -15.1489 -7.6679 19.6385 0.1101 -973.2325 -990.9035 -146.5943 -14.6178 8.8688 -12.1404 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 0 176.12719999999996 AuxInfo=1/0/N:4,5,14,12,13,10,11,8,9,3,6,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:28OO1CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;;s1s2;s6;s7s8;s6;s6;s10;s11;s12s13;s3;s4;s4;s4;s5;s5;s5;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.345996 0.000000 1.506691 2.789989 0.000000 2.474019 3.292465 1.536123 0.000000 2.414673 4.192250 1.530255 2.572221 0.000000 4.901968 4.397555 6.288821 6.846429 7.244348 0.000000 1.403487 1.260232 2.478394 3.187748 3.681627 3.874928 0.000000 3.642107 2.930397 4.935433 5.502991 6.006318 1.469041 2.471360 0.000000 2.358910 2.448571 3.762518 4.431663 4.723405 2.543711 1.477131 1.368226 0.000000 5.269239 5.354119 6.755615 7.352839 7.487907 1.426207 4.555733 2.546768 3.082217 0.000000 6.120874 5.185988 7.418517 7.913567 8.475348 1.424952 4.945025 2.487556 3.788556 2.447544 0.000000 6.665934 6.710608 8.157548 8.734084 8.849063 2.462441 5.957434 3.827223 4.486986 1.407756 2.819644 0.000000 7.361557 6.581492 8.718200 9.214851 9.702400 2.468512 6.264429 3.793493 5.003222 2.828894 1.410331 2.447807 0.000000 7.599382 7.243083 9.047366 9.583371 9.872652 2.851650 6.695483 4.319803 5.288759 2.451161 2.445332 1.417354 1.413925 0.000000 2.113937 2.436165 1.106188 2.176233 2.192210 6.396316 2.568748 4.974945 3.985497 7.042691 7.393814 8.445865 8.744571 9.214002 0.000000 3.439685 4.083624 2.177268 1.105595 2.840703 7.899863 4.162930 6.524697 5.480832 8.441766 8.928875 9.828190 10.253261 10.661854 2.544823 0.000000 2.744835 2.777938 2.184816 1.102762 3.521242 6.414025 2.953745 5.053808 4.189759 7.077832 7.350114 8.440625 8.674071 9.162117 2.490627 1.788694 0.000000 2.716218 3.990853 2.183430 1.104553 2.826362 6.946170 3.601505 5.727382 4.584926 7.270534 8.095339 8.607202 9.318040 9.549429 3.095337 1.792448 1.797810 0.000000 3.394726 4.858740 2.171691 2.844655 1.105182 8.256605 4.562557 6.966263 5.725458 8.562398 9.444400 9.932805 10.705895 10.929656 2.553202 2.666570 3.845864 3.203688 0.000000 2.648738 4.374747 2.182060 3.524083 1.103404 7.107350 3.800918 5.939309 4.691088 7.302281 8.336568 8.628969 9.523610 9.657664 2.526214 3.850424 4.351297 3.827407 1.792140 0.000000 2.667951 4.781097 2.180438 2.823232 1.104327 7.356552 4.061340 6.231543 4.882318 7.420125 8.666263 8.736620 9.820460 9.856091 3.107847 3.190026 3.828823 2.627982 1.792195 1.790876 0.000000 3.983229 2.563461 5.047840 5.533397 6.276937 2.193137 2.619199 1.100336 2.099978 3.500681 2.653481 4.655484 4.062336 4.885385 4.882657 6.470895 4.930395 5.927632 7.135090 6.256005 6.649466 0.000000 2.461475 3.366207 3.967907 4.680981 4.632800 2.871644 2.192254 2.170901 1.094318 2.871469 4.268618 4.241128 5.292251 5.285206 4.415869 5.749884 4.644689 4.617209 5.708554 4.551034 4.576876 3.104883 0.000000 4.683632 5.237022 6.190150 6.824082 6.764756 2.189239 4.242746 2.790904 2.802790 1.095464 3.445267 2.167186 3.924304 3.439186 6.607067 7.913522 6.694166 6.643675 7.860020 6.578467 6.591509 3.872543 2.223156 0.000000 6.246332 4.909997 7.403525 7.846241 8.576924 2.179660 4.942541 2.679465 4.047260 3.440862 1.096931 3.916572 2.175940 3.439082 7.241764 8.798309 7.182064 8.152322 9.474204 8.474777 8.881293 2.373126 4.752525 4.352572 0.000000 7.172466 7.508613 8.678845 9.267984 9.226474 3.452974 6.639215 4.714814 5.164875 2.171688 3.915313 1.095669 3.440168 2.180255 9.061554 10.365967 9.068472 9.039319 10.326957 8.982923 9.006124 5.626174 4.711014 2.490631 5.012242 0.000000 8.288564 7.297730 9.593387 10.055985 10.636975 3.457869 7.118746 4.662104 5.943822 3.924284 2.175125 3.442407 1.095393 2.180037 9.546415 11.068027 9.446629 10.210093 11.613420 10.461457 10.804543 4.735619 6.320397 5.019697 2.503931 4.347681 0.000000 8.661240 8.337573 10.120263 10.650296 10.911301 3.947230 7.784813 5.415329 6.367813 3.442551 3.439438 2.183405 2.181520 1.095584 10.301182 11.733858 10.232667 10.582780 11.977639 10.677079 10.861331 5.959897 6.309328 4.340564 4.345722 2.511715 2.514774 0.000000 2.2257503 0.2258983 0.2120387 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= 165 165 165 165 165 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 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= 6328 NPrTT= 32214 LenC2= 5537 LenP2D= 18324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.97D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -615.001777038318 -615.027783681827 -0.026006643509 -615.183208051452 -0.155424369625 -614.699880680051 0.483327371401 -615.258772287840 -0.558891607789 -615.299280740585 -0.040508452745 -615.300765723123 -0.001484982538 -615.300836190847 -0.000070467724 -615.300853847601 -0.000017656754 -615.300856184747 -0.000002337146 -615.300937044943 -0.000080860195 -615.300937121285 -0.000000076342 -615.300937142595 -0.000000021311 -615.300937206336 -0.000000063740 -615.300937216158 -0.000000009823 -615.300937216536 -0.000000000378 -615.300937216571 -0.000000000035 -615.300937216570 0.000000000001 -615.300937217 18 6.131471062080e+02 -3.055102677808e+03 1.016153892610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.75525213e-01 8.02636331e-01 -2.54152004e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 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 1 0.001490611 0.024886209 0.010856497 0.018419856 -0.048915570 -0.013244595 0.038570901 -0.001860765 -0.007560298 -0.001561962 -0.003645546 -0.011143544 -0.005878341 0.004207321 0.009264420 0.021311375 -0.002411231 -0.000432294 -0.048190971 0.032463607 0.011034562 -0.007629836 -0.005639506 -0.000393699 0.007313541 -0.006582748 0.003270719 -0.007522814 0.020311491 -0.000895667 -0.009721895 -0.012138841 -0.001407028 0.001814845 0.010489562 -0.000389485 -0.007293281 -0.008492330 0.001497556 -0.014421499 0.003630053 0.000335475 0.001651731 -0.007935102 0.000317602 0.005539900 0.000611485 -0.001450300 -0.002095010 -0.006152901 -0.000984114 -0.001055710 0.007338606 -0.000370601 0.004520938 -0.002082971 -0.002729189 0.001808962 -0.000603154 0.006502033 -0.002054587 0.005338848 -0.003756811 0.005564636 -0.007715751 0.000565307 0.000401362 0.005885489 0.002098651 0.007476855 0.000252088 -0.000699570 0.003885383 -0.005495530 0.000190441 -0.001130633 0.006331997 -0.000707059 -0.004928591 -0.004175176 0.000481525 -0.006285766 0.002100366 -0.000250534 0.048915570 0.011694041 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -615.321361734915 -615.321383036473 -0.000021301558 -615.321382223232 0.000000813241 -615.321383152586 -0.000000929354 -615.321383161915 -0.000000009329 -615.321383163676 -0.000000001760 -615.321383163758 -0.000000000082 -615.321383163774 -0.000000000016 -615.321383163775 -0.000000000001 -615.321383164 9 6.121896512867e+02 -3.014633975121e+03 9.966027501671e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 -18.793317 -18.747060 -10.018393 -9.957217 -9.929429 -9.925507 -9.919404 -9.918289 -9.917976 -9.917944 -9.917371 -9.915589 -9.889001 -9.885995 -0.991305 -0.915539 -0.791350 -0.737459 -0.716392 -0.686888 -0.677175 -0.624297 -0.601623 -0.560786 -0.550747 -0.514124 -0.485719 -0.471597 -0.454025 -0.420639 -0.414736 -0.406147 -0.398596 -0.386622 -0.383522 -0.380806 -0.359926 -0.349812 -0.344157 -0.341110 -0.339226 -0.320450 -0.312543 -0.310983 -0.306992 -0.283895 -0.276605 -0.245003 -0.238251 -0.219544 -0.213619 -0.100318 -0.048385 -0.024528 0.035697 0.067757 0.086263 0.091624 0.099877 0.102526 0.114538 0.117461 0.122812 0.125534 0.131932 0.149099 0.152022 0.161968 0.170391 0.180655 0.183693 0.191288 0.193894 0.197217 0.212415 0.215233 0.224328 0.249692 0.256680 0.263158 0.270901 0.275502 0.279777 0.283103 0.287236 0.290623 0.309659 0.314508 0.320944 0.330646 0.334060 0.338003 0.352205 0.359789 0.361627 0.365961 0.368109 0.385619 0.389482 0.398399 0.411132 0.412899 0.420277 0.432996 0.435511 0.451086 0.462132 0.473887 0.488035 0.495802 0.505246 0.530391 0.552199 0.579407 0.590115 0.604193 0.627345 0.655827 0.689593 0.724547 0.734851 0.739177 0.760425 0.818513 0.829499 0.849563 0.854250 0.896147 0.900402 0.915150 0.946992 0.959691 0.970425 0.978068 0.989485 1.013351 1.031691 1.061684 1.087955 1.108279 1.115295 1.119935 1.128928 1.151496 1.179111 1.248342 1.265532 1.279053 1.283505 1.329849 1.423225 1.473851 1.676001 1.770180 22.264779 22.431887 22.487182 22.503777 22.542742 22.589404 22.626818 22.631835 22.645945 22.678846 22.738103 22.768846 41.527404 41.565199 29.115663 29.117356 15.957019 15.960797 15.955057 15.954219 15.956098 15.954874 15.954848 15.955312 15.955822 15.953585 15.956237 15.956314 2.471919 2.793380 1.493738 1.579668 1.534716 1.604842 1.658304 1.366578 1.640236 1.469204 1.570664 1.457849 1.432756 1.130484 1.342701 1.386743 1.476543 1.284563 1.476253 1.608384 1.298382 1.401758 1.324283 1.278432 0.982726 1.093958 1.403532 1.463482 1.240928 1.505515 1.377461 1.834843 1.193600 2.319216 1.134613 2.417062 1.342309 1.603652 1.378336 1.752440 1.860716 2.352232 1.149348 1.226353 1.655479 1.204619 1.106341 1.189809 1.186284 1.226385 1.174928 1.314107 1.136234 1.258532 1.140821 1.099067 1.815319 1.059499 1.299982 1.222218 1.271041 1.367469 1.110549 1.480167 1.287231 1.391376 1.410588 1.468901 1.386607 1.401091 1.746488 1.469208 1.406696 1.426397 1.658897 1.026190 1.550635 2.224133 1.501694 1.522305 1.635975 1.720809 1.393813 1.989443 2.007684 1.784707 2.311067 1.858021 2.235863 2.213766 1.575886 2.080748 2.217995 1.583691 2.038899 2.616195 1.747284 2.055718 2.090342 2.643652 2.151337 2.397185 3.098371 2.081826 2.381838 2.444198 2.709838 2.653637 2.284106 2.610047 2.768763 2.721565 2.900432 2.916334 2.938789 2.876695 2.972716 2.890802 2.935244 2.967659 2.827198 2.886009 3.047477 2.596323 2.766116 2.700204 2.678098 2.642862 2.624406 2.672501 2.657978 2.642782 2.737248 2.926842 2.683927 2.837696 2.824967 2.885934 5.074513 5.353229 57.410747 57.406610 57.413820 57.407147 57.405511 57.397940 57.374537 57.396039 57.392527 57.396593 57.395587 57.380099 105.849380 105.840459 6.121896512867D+02 PT1371.400S 2017-04-28T13:23:46.000+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 O 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 H -0.249936 -0.223098 0.026067 -0.724125 -0.702119 0.481236 0.210328 -0.265282 -0.367895 -0.374894 -0.399189 -0.254031 -0.236722 -0.236458 0.226519 0.222129 0.262047 0.221752 0.212887 0.233993 0.220388 0.264627 0.257151 0.240830 0.246476 0.234459 0.235662 0.237200 0.00000 -9.92551 -9.91940 -9.91829 -9.91798 -9.91794 -9.91737 -9.91559 -9.88900 -9.88600 -0.99130 -0.91554 -0.79135 -0.73746 -0.71639 -0.68689 -0.67717 -0.62430 -0.60162 -0.56079 -0.55075 -0.51412 -0.48572 -0.47160 -0.45402 -0.42064 -0.41474 -0.40615 -0.39860 -0.38662 -0.38352 -0.38081 -0.35993 -0.34981 -0.34416 -0.34111 -0.33923 -0.32045 -0.31254 -0.31098 -0.30699 -0.28390 -0.27660 -0.24500 -0.23825 -0.21954 -0.21362 -0.10032 -0.04838 -0.02453 0.03570 0.06776 0.08626 0.09162 0.09988 0.10253 0.11454 0.11746 0.12281 0.12553 0.13193 0.14910 0.15202 0.16197 0.17039 0.18065 0.18369 0.19129 0.19389 0.19722 0.21241 0.21523 0.22433 0.24969 0.25668 0.26316 0.27090 0.27550 0.27978 0.28310 0.28724 0.29062 0.30966 0.31451 0.32094 0.33065 0.33406 0.33800 0.35220 0.35979 0.36163 0.36596 0.36811 0.38562 0.38948 0.39840 0.41113 0.41290 0.42028 0.43300 0.43551 0.45109 0.46213 0.47389 0.48804 0.49580 0.50525 0.53039 0.55220 0.57941 0.59011 0.60419 0.62735 0.65583 0.68959 0.72455 0.73485 0.73918 0.76043 0.81851 0.82950 0.84956 0.85425 0.89615 0.90040 0.91515 0.94699 0.95969 0.97043 0.97807 0.98948 1.01335 1.03169 1.06168 1.08795 1.10828 1.11529 1.11994 1.12893 1.15150 1.17911 1.24834 1.26553 1.27905 1.28351 1.32985 1.42323 1.47385 1.67600 1.77018 22.26478 22.43189 22.48718 22.50378 22.54274 22.58940 22.62682 22.63183 22.64595 22.67885 22.73810 22.76885 41.52740 41.56520 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 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 -18.79332 -18.74706 -10.01839 -9.95722 -9.92943 -9.92551 -9.91940 -9.91829 -9.91798 -9.91794 -9.91737 -9.91559 -9.88900 -9.88600 -0.99130 -0.91554 -0.79135 -0.73746 -0.71639 -0.68689 -0.67717 -0.62430 -0.60162 -0.56079 -0.55075 -0.51412 -0.48572 -0.47160 -0.45402 -0.42064 -0.41474 -0.40615 -0.39860 -0.38662 -0.38352 -0.38081 -0.35993 -0.34981 -0.34416 -0.34111 -0.33923 -0.32045 -0.31254 -0.31098 -0.30699 -0.28390 -0.27660 -0.24500 -0.23825 -0.21954 -0.21362 -0.10032 -0.04838 -0.02453 0.03570 0.06776 0.08626 0.09162 0.09988 0.10253 0.11454 0.11746 0.12281 0.12553 0.13193 0.14910 0.15202 0.16197 0.17039 0.18065 0.18369 0.19129 0.19389 0.19722 0.21241 0.21523 0.22433 0.24969 0.25668 0.26316 0.27090 0.27550 0.27978 0.28310 0.28724 0.29062 0.30966 0.31451 0.32094 0.33065 0.33406 0.33800 0.35220 0.35979 0.36163 0.36596 0.36811 0.38562 0.38948 0.39840 0.41113 0.41290 0.42028 0.43300 0.43551 0.45109 0.46213 0.47389 0.48804 0.49580 0.50525 0.53039 0.55220 0.57941 0.59011 0.60419 0.62735 0.65583 0.68959 0.72455 0.73485 0.73918 0.76043 0.81851 0.82950 0.84956 0.85425 0.89615 0.90040 0.91515 0.94699 0.95969 0.97043 0.97807 0.98948 1.01335 1.03169 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S 1.13243 0.85924 0.95073 0.91488 0.98750 1.16932 1.24874 0.18346 0.36727 0.47602 1.13252 0.85918 0.97439 0.85537 1.29147 1.05202 1.03394 0.44470 0.23141 0.39115 1.17451 0.81408 0.75074 0.53269 0.66889 0.93536 0.91789 0.01282 0.08458 0.07072 1.17424 0.81434 0.72731 0.68164 0.92185 0.93400 0.86085 0.21352 0.23256 0.12413 1.17423 0.81432 0.72658 0.68920 0.90613 0.89161 0.91916 0.18484 0.16463 0.21544 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14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O 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 H -0.289595 -0.266153 0.037715 -0.684431 -0.686160 0.476334 0.232772 -0.255346 -0.359792 -0.366399 -0.383267 -0.235476 -0.232824 -0.233016 0.231606 0.210681 0.253988 0.218771 0.207224 0.232190 0.221986 0.259343 0.247964 0.231313 0.236687 0.229605 0.231378 0.232902 0.00000 -4.18156991e-01 6.67188608e-01 -8.57570873e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0628 1.6958 -0.0022 2.0014 -61.6341 -81.4561 -86.8649 3.7407 -0.6150 0.1828 15.0176 -4.8044 -10.2132 3.7407 -0.6150 0.1828 -15.9881 -9.0612 15.5553 -37.5307 1.5343 5.5270 12.4035 -8.0909 5.7355 -2.0411 -5146.6456 -554.5215 -242.7960 -45.0874 106.7268 -28.5479 -31.5387 136.9731 -30.2660 -1049.2752 -1098.2548 -142.3817 -5.6732 38.8527 -10.8860 0 -615.3213832 3.469E-9 1.055E-5 11.1652172,-3.5719729,-7.5932443,2.7811437,-0.4572447,0.1359308 C01 [X(C12H14O2)] -0.418157 0.6671886 -0.0008576 @ 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0.000001988 -0.000000360 0.000000374 -0.000001828 176.12719999999996 AuxInfo=1/0/N:4,5,14,12,13,10,11,8,9,3,6,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:28OO1CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;;s1s2;s6;s7s8;s6;s6;s10;s11;s12s13;s3;s4;s4;s4;s5;s5;s5;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000024521 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:4,5,14,12,13,10,11,8,9,3,6,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:28OO1CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;;s1s2;s6;s7s8;s6;s6;s10;s11;s12s13;s3;s4;s4;s4;s5;s5;s5;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12475.inp" -scrdir="/scratch/" chk=000024521-Freq.chk nprocshared=8 mem=31GB #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 000024521 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 16 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 1 15.9949146 15.9949146 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 1.0078250 0 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 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| 0.000128 0.000033 0.048514 0.016846 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.894060e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 790.5201705655 168 392 168 51 51 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 0 176.12719999999996 AuxInfo=1/0/N:4,5,14,12,13,10,11,8,9,3,6,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:28OO1CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;;s1s2;s6;s7s8;s6;s6;s10;s11;s12s13;s3;s4;s4;s4;s5;s5;s5;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.345997 0.000000 1.506692 2.789989 0.000000 2.474019 3.292465 1.536122 0.000000 2.414674 4.192250 1.530255 2.572220 0.000000 4.901968 4.397556 6.288822 6.846429 7.244348 0.000000 1.403487 1.260233 2.478394 3.187747 3.681627 3.874928 0.000000 3.642107 2.930398 4.935433 5.502990 6.006318 1.469042 2.471360 0.000000 2.358910 2.448571 3.762518 4.431663 4.723405 2.543712 1.477131 1.368226 0.000000 5.269239 5.354120 6.755615 7.352838 7.487907 1.426207 4.555733 2.546768 3.082217 0.000000 6.120873 5.185988 7.418516 7.913567 8.475348 1.424952 4.945024 2.487556 3.788556 2.447544 0.000000 6.665934 6.710609 8.157549 8.734084 8.849064 2.462440 5.957435 3.827224 4.486986 1.407757 2.819643 0.000000 7.361557 6.581493 8.718200 9.214852 9.702401 2.468512 6.264430 3.793494 5.003223 2.828895 1.410332 2.447806 0.000000 7.599382 7.243084 9.047366 9.583371 9.872652 2.851649 6.695483 4.319803 5.288759 2.451162 2.445332 1.417353 1.413925 0.000000 2.113937 2.436165 1.106188 2.176233 2.192210 6.396317 2.568747 4.974945 3.985497 7.042691 7.393813 8.445865 8.744571 9.214002 0.000000 3.439686 4.083625 2.177268 1.105596 2.840702 7.899863 4.162930 6.524697 5.480832 8.441766 8.928875 9.828190 10.253262 10.661854 2.544822 0.000000 2.744835 2.777938 2.184815 1.102762 3.521241 6.414025 2.953745 5.053808 4.189758 7.077832 7.350114 8.440625 8.674072 9.162117 2.490626 1.788695 0.000000 2.716218 3.990853 2.183429 1.104553 2.826361 6.946170 3.601504 5.727382 4.584926 7.270533 8.095338 8.607202 9.318040 9.549428 3.095336 1.792449 1.797810 0.000000 3.394725 4.858740 2.171691 2.844655 1.105181 8.256605 4.562557 6.966262 5.725457 8.562397 9.444399 9.932805 10.705895 10.929656 2.553202 2.666570 3.845863 3.203688 0.000000 2.648738 4.374746 2.182060 3.524083 1.103404 7.107351 3.800918 5.939309 4.691088 7.302281 8.336568 8.628969 9.523611 9.657664 2.526214 3.850423 4.351296 3.827406 1.792139 0.000000 2.667951 4.781097 2.180438 2.823231 1.104326 7.356552 4.061339 6.231542 4.882318 7.420124 8.666262 8.736620 9.820460 9.856091 3.107847 3.190026 3.828823 2.627982 1.792194 1.790876 0.000000 3.983229 2.563461 5.047840 5.533397 6.276937 2.193137 2.619200 1.100337 2.099979 3.500681 2.653481 4.655484 4.062336 4.885385 4.882657 6.470895 4.930396 5.927632 7.135090 6.256005 6.649466 0.000000 2.461474 3.366208 3.967907 4.680981 4.632800 2.871645 2.192254 2.170901 1.094318 2.871469 4.268618 4.241129 5.292251 5.285206 4.415868 5.749884 4.644688 4.617208 5.708553 4.551034 4.576876 3.104883 0.000000 4.683632 5.237023 6.190150 6.824082 6.764757 2.189238 4.242747 2.790904 2.802790 1.095463 3.445266 2.167186 3.924304 3.439186 6.607068 7.913522 6.694166 6.643675 7.860020 6.578468 6.591509 3.872543 2.223156 0.000000 6.246331 4.909997 7.403524 7.846241 8.576924 2.179660 4.942541 2.679465 4.047260 3.440863 1.096931 3.916572 2.175940 3.439082 7.241763 8.798308 7.182064 8.152322 9.474203 8.474777 8.881293 2.373125 4.752525 4.352572 0.000000 7.172465 7.508613 8.678845 9.267984 9.226474 3.452974 6.639215 4.714814 5.164876 2.171689 3.915313 1.095670 3.440168 2.180255 9.061554 10.365967 9.068472 9.039319 10.326957 8.982923 9.006124 5.626174 4.711015 2.490630 5.012242 0.000000 8.288564 7.297731 9.593387 10.055984 10.636976 3.457869 7.118746 4.662104 5.943822 3.924284 2.175126 3.442406 1.095392 2.180037 9.546414 11.068027 9.446629 10.210092 11.613420 10.461457 10.804543 4.735619 6.320397 5.019696 2.503931 4.347681 0.000000 8.661240 8.337574 10.120264 10.650296 10.911302 3.947230 7.784813 5.415330 6.367814 3.442552 3.439438 2.183405 2.181520 1.095584 10.301182 11.733858 10.232667 10.582780 11.977639 10.677080 10.861331 5.959897 6.309329 4.340564 4.345722 2.511716 2.514774 0.000000 C12H14O2 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 0 176.12719999999996 AuxInfo=1/0/N:4,5,14,12,13,10,11,8,9,3,6,7,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.1/rA:28OO1CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s3;;s1s2;s6;s7s8;s6;s6;s10;s11;s12s13;s3;s4;s4;s4;s5;s5;s5;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2257504 0.2258983 0.2120387 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= 6328 NPrTT= 32214 LenC2= 5537 LenP2D= 18324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.97D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -615.036984215854 -615.019653046068 0.017331169787 -615.176631217823 -0.156978171756 -614.793347148240 0.383284069583 -615.293418648433 -0.500071500193 -615.318355764068 -0.024937115634 -615.321202863841 -0.002847099773 -615.321337727040 -0.000134863199 -615.321348923887 -0.000011196847 -615.321351658254 -0.000002734368 -615.321351187229 0.000000471025 -615.321351254569 -0.000000067339 -615.321351265280 -0.000000010711 -615.321351296168 -0.000000030888 -615.321351302898 -0.000000006729 -615.321351303328 -0.000000000430 -615.321351303352 -0.000000000024 -615.321351303356 -0.000000000004 -615.321351303 18 6.121899181787e+02 -3.014634594189e+03 9.966031541413e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289536. IVT= 105910 IEndB= 105910 NGot= 4160749568 MDV= 4059873353 LenX= 4059873353 LenY= 4059844688 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= 14196 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= 4160749116 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191951. 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= 14196 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= 6.86D-15 1.15D-09 XBig12= 6.97D+02 2.30D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.86D-15 1.15D-09 XBig12= 1.46D+02 2.30D+00. 84 vectors produced by pass 2 Test12= 6.86D-15 1.15D-09 XBig12= 6.47D-01 7.84D-02. 84 vectors produced by pass 3 Test12= 6.86D-15 1.15D-09 XBig12= 1.66D-04 1.14D-03. 53 vectors produced by pass 4 Test12= 6.86D-15 1.15D-09 XBig12= 2.38D-08 1.75D-05. 5 vectors produced by pass 5 Test12= 6.86D-15 1.15D-09 XBig12= 1.65D-12 1.39D-07. 2 vectors produced by pass 6 Test12= 6.86D-15 1.15D-09 XBig12= 6.06D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 396 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.895 -0.515 129.743 2.032 5.646 72.784 452.770 -6.234 274.688 6.461 21.876 107.698 (Enter /mnt/data/applications/G09/g09/l716.exe) PT760.200S 2017-04-28T13:25:23.000+02:00 -18.79332 -18.74706 -10.01839 -9.95722 -9.92942 -9.92550 -9.91939 -9.91827 -9.91796 -9.91793 -9.91735 -9.91558 -9.88900 -9.88599 -0.99131 -0.91554 -0.79134 -0.73746 -0.71639 -0.68688 -0.67717 -0.62430 -0.60162 -0.56078 -0.55074 -0.51412 -0.48572 -0.47159 -0.45402 -0.42063 -0.41473 -0.40615 -0.39860 -0.38662 -0.38352 -0.38080 -0.35992 -0.34981 -0.34414 -0.34110 -0.33922 -0.32044 -0.31254 -0.31098 -0.30699 -0.28390 -0.27660 -0.24500 -0.23825 -0.21954 -0.21362 -0.10031 -0.04837 -0.02452 0.03570 0.06776 0.08629 0.09163 0.09989 0.10254 0.11454 0.11747 0.12283 0.12555 0.13194 0.14910 0.15202 0.16198 0.17039 0.18066 0.18370 0.19129 0.19390 0.19723 0.21242 0.21524 0.22436 0.24970 0.25679 0.26319 0.27093 0.27551 0.27978 0.28315 0.28726 0.29064 0.30968 0.31452 0.32097 0.33064 0.33406 0.33803 0.35224 0.35982 0.36166 0.36597 0.36820 0.38563 0.38947 0.39843 0.41114 0.41299 0.42029 0.43301 0.43553 0.45109 0.46213 0.47389 0.48803 0.49581 0.50525 0.53040 0.55217 0.57941 0.59012 0.60418 0.62734 0.65571 0.68958 0.72448 0.73486 0.73918 0.76043 0.81851 0.82948 0.84956 0.85425 0.89616 0.90041 0.91517 0.94703 0.95970 0.97045 0.97814 0.98950 1.01336 1.03166 1.06168 1.08798 1.10831 1.11530 1.11994 1.12894 1.15151 1.17911 1.24834 1.26552 1.27906 1.28354 1.32986 1.42327 1.47386 1.67599 1.77017 22.26479 22.43189 22.48718 22.50379 22.54276 22.58942 22.62681 22.63183 22.64596 22.67886 22.73811 22.76886 41.52740 41.56520 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 O 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 H -0.289564 -0.266134 0.037555 -0.684245 -0.686242 0.476466 0.232762 -0.255385 -0.359778 -0.366457 -0.383233 -0.235451 -0.232834 -0.233043 0.231673 0.210642 0.253967 0.218740 0.207243 0.232205 0.222003 0.259349 0.247968 0.231296 0.236654 0.229571 0.231372 0.232901 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 O O C C C C C C C C C C C C -0.289564 -0.266134 0.269228 -0.000896 -0.024791 0.476466 0.232762 0.003964 -0.111810 -0.135161 -0.146580 -0.005880 -0.001462 -0.000142 0.00000 4.08532040e-01 6.59911233e-01 1.32741611e-01 2.61895112e+02 -5.14738202e-01 1.29742843e+02 2.03168068e+00 5.64601178e+00 7.27835698e+01 -10.9344 -0.0007 -0.0007 -0.0006 4.3571 5.3762 29.3839 43.9725 62.3760 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 29.0147 43.9653 62.3686 73.2068 99.4595 164.7866 180.7578 189.8821 217.5473 238.3335 269.3422 280.1987 354.9812 396.7644 402.9993 443.8212 491.7196 502.6848 564.2727 615.6168 672.0006 698.4378 705.8200 771.8396 775.3593 843.6668 847.9725 889.2900 898.4187 927.9579 928.3697 941.1589 962.8924 980.2067 988.9004 997.1437 1014.2716 1026.0312 1083.5218 1098.8302 1129.4974 1156.5497 1174.1591 1183.8096 1190.9505 1217.7324 1296.4681 1300.8505 1328.7019 1335.1349 1338.7677 1380.7390 1387.5535 1396.3521 1440.5758 1456.6347 1465.4935 1472.6270 1485.6683 1487.4759 1582.2426 1598.6983 1613.2057 1647.3218 2988.8295 2992.0895 3024.7278 3083.7822 3092.2920 3097.9398 3100.1521 3104.6947 3124.1845 3129.5952 3141.8759 3152.5710 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