Gaussian 09 GINC-KIMIK2123 CBGUSER 000029433 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:12,11,10,5,6,8,9,3,7,4,2,1/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,9.3/rA:22OOC3CC3C3C3C3C3C2CC2HHHHHHHHHH/rB:;;s2s3;s3;s3;s1;s5s7;s6s7;s4;s1;s10;s4;s5;s6;s8;s9;s2;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22684.inp" -scrdir="/scratch/" chk=000029433.chk nprocshared=8 mem=31GB #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 000029433 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 12 12 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 11 11 11 12 7 11 4 18 4 5 6 10 13 8 14 9 15 8 9 16 17 12 19 20 21 22 1.3611 1.4269 1.4342 0.9724 1.4913 1.3947 1.3949 1.4779 1.0961 1.3948 1.0867 1.3948 1.0869 1.3949 1.3948 1.0867 1.0846 1.2008 1.0953 1.0953 1.0949 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 5 2 2 2 3 3 10 3 3 8 3 3 9 1 1 8 5 5 7 6 6 7 1 1 1 19 19 20 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 11 11 11 11 18 5 6 6 3 10 13 10 13 13 8 14 14 9 15 15 8 9 9 7 16 16 7 17 17 19 20 21 20 21 21 117.068 108.6108 120.0114 119.9838 120.0048 109.7712 109.434 106.011 112.6675 110.3893 108.3399 119.9945 120.9088 119.0967 120.0009 121.1499 118.8491 119.9582 120.0435 119.9982 120.0045 119.6752 120.3203 119.997 116.1842 123.8187 111.5502 111.5483 107.1712 112.272 106.9727 106.9728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 4 10 4 10 10 12 10 12 12 22 12 22 15 19 15 19 -1 -1 -2 -2 179.9052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9712 179.4321 179.9887 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 11 11 7 7 7 18 18 18 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 14 14 3 3 15 15 1 1 9 9 1 1 8 8 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 8 9 19 20 21 3 10 13 2 10 13 2 10 13 8 14 8 14 9 15 9 15 7 16 7 16 7 17 7 17 5 16 5 16 6 17 6 17 -179.9952 0.0572 63.184 -63.2616 179.9617 -65.0774 59.0538 175.6931 -116.0589 121.7135 0.4473 63.9848 -58.2428 -179.5091 -179.9591 0.0448 -0.0027 -179.9988 179.9696 -0.1762 0.0133 179.8674 -0.0042 -179.9895 179.992 0.0067 -0.0169 179.954 -179.8744 0.0966 -179.9471 0.0381 0.0005 179.9857 179.9576 -0.011 0.01 -179.9586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 4003 LenP2D= 14079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.78D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00571 0.01336 0.01629 0.02052 0.02151 0.02157 0.02158 0.02164 0.02165 0.02170 0.02201 0.02235 0.02703 0.03746 0.06387 0.07058 0.08036 0.08276 0.09893 0.10704 0.11994 0.14472 0.15374 0.15972 0.15996 0.16002 0.16038 0.16142 0.16440 0.20079 0.21896 0.22580 0.23316 0.24015 0.24627 0.26281 0.29940 0.31628 0.34039 0.34176 0.34210 0.34366 0.34699 0.35199 0.35218 0.35293 0.35787 0.37293 0.37983 0.40367 0.42382 0.43431 0.45966 0.46437 0.46816 0.48644 0.52517 0.55162 1.07163 RFO step: Lambda=-7.10685356D-08. 1 2 0.00072108 0.00000026 0.00000023 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 2.65021 2.76860 2.81807 1.87629 2.89396 2.68813 2.66774 2.79265 2.09048 2.65188 2.07054 2.67327 2.07021 2.68328 2.67571 2.06756 2.06738 2.32939 2.09270 2.09275 2.07819 2.03122 2.05117 1.88283 2.06154 2.14963 2.07201 1.94120 1.93488 1.77183 1.99476 1.91432 1.89305 2.10998 2.08135 2.09176 2.11402 2.08456 2.08459 2.01075 2.17710 2.09533 2.09107 2.12224 2.06988 2.08395 2.08403 2.11520 1.94235 1.94301 1.83473 1.91268 1.91500 1.91465 3.17396 3.15245 3.13147 3.14144 -3.13300 0.00680 1.06555 -1.07378 3.13751 -1.04718 1.19266 -3.08237 -0.96052 3.11539 0.98543 2.17820 -0.02908 -2.15904 3.13721 0.01040 -0.00164 -3.12844 -3.13690 0.00974 0.00180 -3.13474 0.00093 -3.14018 3.12765 -0.01346 -0.00125 -3.14100 3.13529 -0.00446 3.13954 -0.00252 -0.00035 3.14078 -3.13922 0.00050 0.00050 3.14022 -0.00006 -0.00002 0.00011 0.00001 -0.00005 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00007 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00005 -0.00002 0.00000 -0.00002 -0.00003 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00028 -0.00003 -0.00015 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00006 0.00000 0.00000 0.00001 0.00000 0.00001 0.00004 -0.00003 -0.00003 0.00004 0.00001 0.00009 -0.00008 -0.00012 0.00012 0.00000 -0.00006 -0.00011 -0.00012 0.00021 0.00013 -0.00008 0.00001 0.00004 -0.00005 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00007 0.00005 0.00002 -0.00013 0.00011 -0.00001 -0.00004 0.00000 0.00016 -0.00006 -0.00006 0.00028 -0.00010 -0.00018 0.00011 -0.00008 -0.00011 0.00010 -0.00008 0.00002 0.00048 0.00062 0.00042 -0.00133 -0.00130 -0.00144 -0.00165 -0.00162 -0.00176 -0.00039 -0.00030 -0.00008 0.00000 0.00041 0.00042 0.00009 0.00010 -0.00001 0.00003 -0.00009 -0.00005 -0.00001 0.00007 -0.00002 0.00005 0.00005 0.00002 0.00009 0.00005 -0.00004 -0.00012 -0.00008 -0.00016 -0.00006 0.00001 0.00014 0.00005 -0.00008 0.00004 -0.00003 0.00005 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00011 0.00001 0.00004 -0.00005 0.00002 -0.00007 -0.00016 0.00001 0.00009 0.00010 0.00002 0.00002 -0.00004 0.00003 0.00003 -0.00006 0.00001 0.00002 -0.00003 0.00001 -0.00007 0.00006 0.00002 -0.00004 0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00002 0.00011 0.00034 0.00009 -0.00023 0.00000 0.00014 0.00004 0.00008 0.00004 -0.00099 -0.00102 -0.00101 0.00061 0.00069 0.00048 0.00078 0.00085 0.00064 0.00022 0.00025 0.00007 0.00009 -0.00027 -0.00029 -0.00010 -0.00013 0.00004 -0.00003 0.00002 -0.00005 0.00002 0.00006 0.00005 0.00008 0.00001 0.00008 -0.00012 -0.00006 -0.00005 -0.00009 0.00009 0.00006 -0.00010 0.00001 0.00042 0.00002 -0.00023 0.00004 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00006 0.00000 0.00001 0.00000 0.00001 0.00001 0.00006 -0.00002 -0.00002 0.00004 0.00003 0.00007 -0.00020 -0.00011 0.00016 -0.00005 -0.00005 -0.00018 -0.00028 0.00022 0.00022 0.00002 0.00003 0.00006 -0.00009 0.00001 0.00003 -0.00004 0.00002 0.00004 -0.00006 0.00003 -0.00014 0.00011 0.00004 -0.00017 0.00013 -0.00002 -0.00002 0.00001 0.00013 -0.00006 -0.00004 0.00039 0.00025 -0.00009 -0.00012 -0.00008 0.00003 0.00014 0.00000 0.00006 -0.00051 -0.00040 -0.00059 -0.00071 -0.00061 -0.00095 -0.00087 -0.00077 -0.00111 -0.00016 -0.00006 -0.00001 0.00009 0.00015 0.00013 -0.00001 -0.00003 0.00004 0.00000 -0.00007 -0.00010 0.00001 0.00012 0.00003 0.00013 0.00006 0.00010 -0.00004 0.00000 -0.00010 -0.00021 0.00001 -0.00010 2.65011 2.76860 2.81849 1.87631 2.89373 2.68817 2.66774 2.79267 2.09049 2.65188 2.07055 2.67333 2.07021 2.68329 2.67571 2.06756 2.06739 2.32946 2.09268 2.09273 2.07823 2.03125 2.05123 1.88264 2.06143 2.14979 2.07196 1.94116 1.93470 1.77155 1.99498 1.91454 1.89307 2.11002 2.08140 2.09167 2.11403 2.08459 2.08455 2.01076 2.17714 2.09528 2.09110 2.12210 2.06999 2.08399 2.08386 2.11534 1.94233 1.94299 1.83474 1.91281 1.91494 1.91461 3.17435 3.15270 3.13138 3.14132 -3.13308 0.00683 1.06569 -1.07378 3.13757 -1.04769 1.19227 -3.08297 -0.96124 3.11478 0.98448 2.17732 -0.02985 -2.16015 3.13705 0.01035 -0.00165 -3.12835 -3.13676 0.00988 0.00179 -3.13477 0.00097 -3.14018 3.12758 -0.01357 -0.00123 -3.14088 3.13532 -0.00433 3.13960 -0.00242 -0.00039 3.14077 -3.13932 0.00029 0.00051 3.14012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000020 0.003191 0.000721 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.420502e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 11 11 11 12 7 11 4 18 4 5 6 10 13 8 14 9 15 8 9 16 17 12 19 20 21 22 1.4024 1.4651 1.4913 0.9929 1.5314 1.4225 1.4117 1.4778 1.1062 1.4033 1.0957 1.4146 1.0955 1.4199 1.4159 1.0941 1.094 1.2327 1.1074 1.1074 1.0997 1.0749 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 4 4 4 5 2 2 2 3 3 10 3 3 8 3 3 9 1 1 8 5 5 7 6 6 7 1 1 1 19 19 20 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 11 11 11 11 18 5 6 6 3 10 13 10 13 13 8 14 14 9 15 15 8 9 9 7 16 16 7 17 17 19 20 21 20 21 21 117.5232 107.8785 118.1176 123.1649 118.7174 111.2227 110.8602 101.5187 114.2912 109.6827 108.4638 120.8931 119.2524 119.8491 121.1246 119.4368 119.438 115.2072 124.7389 120.0538 119.8094 121.5954 118.5951 119.4016 119.4061 121.1923 111.2886 111.3262 105.1225 109.5885 109.7215 109.7015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 4 10 4 10 12 10 12 22 12 15 19 15 -1 -1 -2 181.8544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.6223 179.42 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 11 11 7 7 7 18 18 18 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 14 14 3 3 15 15 1 1 9 9 1 1 8 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 8 9 19 20 21 3 10 13 2 10 13 2 10 13 8 14 8 14 9 15 9 15 7 16 7 16 7 17 7 17 5 16 5 16 6 17 6 -179.5078 0.3895 61.0512 -61.5229 179.7663 -59.9991 68.3344 -176.607 -55.0339 178.4987 56.4611 124.8014 -1.6661 -123.7037 179.7488 0.5961 -0.094 -179.2467 -179.7313 0.5582 0.1031 -179.6074 0.0534 -179.9191 179.201 -0.7714 -0.0714 -179.9661 179.6391 -0.2556 179.8825 -0.1443 -0.0201 179.9532 -179.8641 0.0287 0.0286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:12,11,10,5,6,8,9,3,7,4,2,1/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,9.3/rA:22OOC3CC3C3C3C3C3C2CC2HHHHHHHHHH/rB:;;s2s3;s3;s3;s1;s5s7;s6s7;s4;s1;s10;s4;s5;s6;s8;s9;s2;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.274290 0.000000 4.150753 2.393266 0.000000 5.642009 1.434204 1.491256 0.000000 3.658310 3.444230 1.394750 2.499963 0.000000 3.658823 2.999782 1.394944 2.499782 2.416004 0.000000 1.361093 4.953769 2.789661 4.280917 2.416074 2.415878 0.000000 2.386355 4.611779 2.415784 3.781615 1.394834 2.789625 1.394944 0.000000 2.387298 4.290031 2.416007 3.781557 2.789843 1.394809 1.394848 2.416009 0.000000 6.359210 2.377273 2.471145 1.477854 3.557913 3.031712 5.038012 4.721840 4.339269 0.000000 1.426923 6.918393 4.965988 6.418964 4.793438 4.104066 2.378287 3.670730 2.709491 6.980497 0.000000 7.121314 3.429004 3.534769 2.678640 4.596042 3.847953 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0.00852 -0.00706 -0.04162 -0.02535 -0.06290 0.00811 -0.01804 0.00897 -0.06840 -0.05206 -0.06753 0.01769 -0.01678 0.00869 0.02027 -0.06323 -0.08861 -0.02759 0.01900 -0.18960 -0.11938 -0.15268 -0.47913 -0.05829 0.16735 0.23495 -0.21564 0.39398 -0.16195 -0.08391 -0.01852 0.09801 -0.04282 0.01273 -0.00938 -0.09725 0.05095 0.66441 -0.52587 0.25761 -1.03629 0.12075 0.12850 -0.00838 0.02172 0.02848 -0.00188 0.00714 -0.00065 -0.00881 -0.00514 0.00287 0.02578 -0.00561 0.00357 -0.00073 -0.00005 0.00013 -0.00215 0.00020 0.00001 0.00018 0.00410 -0.00008 0.00017 0.00046 0.00021 0.00015 -0.00093 0.00316 0.00319 0.01262 -0.00723 -0.00770 0.00671 -0.00224 -0.00626 0.00761 0.05739 -0.01051 -0.08515 -0.02977 -0.09188 0.00241 -0.01303 -0.00983 -0.00194 -0.00596 -0.00815 0.01606 -0.00097 0.00403 -0.00371 -0.01610 -0.00164 -0.00334 0.00036 0.00575 0.01062 0.00386 0.03311 -0.01655 0.04577 -0.01677 -0.05385 0.02654 -0.26007 -0.36207 -0.54039 -0.17986 0.25654 -0.04162 -0.16281 0.76641 0.26848 -0.05045 0.86946 0.60154 0.24410 0.10968 0.27644 -0.34940 -0.54287 -1.37284 -0.24554 0.41418 -0.00395 -0.82310 -0.30640 -0.49190 0.43970 -0.09219 0.05948 0.85419 -0.08189 0.00482 -0.24926 0.50996 -0.65653 0.66685 0.00019 0.41734 -0.31608 -0.48842 0.52626 -1.01444 0.52032 1.05660 -1.96256 0.34500 -1.27545 0.37414 -0.12591 0.70909 -0.21457 -0.11639 -0.02830 -0.24191 -0.06543 0.49231 0.31432 -0.51475 2.02226 0.11496 0.11253 -1.29396 0.37875 -0.99905 0.85939 -0.27381 0.14785 -0.33568 0.17512 -0.14880 -0.04963 0.13299 0.07597 -1.04271 1.05929 -0.49694 3.03614 -0.46670 -0.48836 -0.00894 -0.05340 -0.10232 0.01493 -0.07346 0.00199 0.11620 0.07110 -0.00856 -0.10748 0.02214 -0.01416 -0.00011 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13221 0.85947 0.93961 0.87956 1.05109 1.14679 1.27614 0.21985 0.29422 0.43436 1.13232 0.85947 0.94656 0.90308 1.32673 1.13847 0.99216 0.51559 0.34197 0.24866 1.17430 0.81397 0.75771 0.32526 0.89781 0.90183 0.83242 -0.16610 -0.22731 0.09771 1.17431 0.81395 0.74192 0.66187 0.91390 0.94529 0.75541 0.09826 0.26157 0.06955 1.17436 0.81403 0.75329 0.54591 0.92635 0.90434 0.80114 0.12196 0.18830 0.22317 1.17433 0.81395 0.74985 0.54481 0.93035 0.89951 0.80623 0.13254 0.11771 0.23248 1.17439 0.81401 0.77960 0.26153 0.77785 0.94081 0.85159 -0.01570 -0.05043 0.12337 1.17430 0.81410 0.74908 0.52674 0.93123 0.89616 0.82360 0.07731 0.13666 0.22259 1.17426 0.81408 0.74773 0.51477 0.92853 0.90605 0.83044 0.04949 0.17174 0.24514 1.17456 0.81387 0.75998 0.24616 0.83888 0.88581 0.83368 0.09090 -0.00436 0.11710 1.17427 0.81430 0.74872 0.67981 0.93609 0.79493 0.93735 0.21537 0.09784 0.16694 1.17450 0.81404 0.73758 0.55631 0.85319 0.91009 0.81873 0.22262 0.20422 0.21987 0.51642 0.22956 0.51959 0.23942 0.52091 0.24570 0.51522 0.23039 0.52000 0.22838 0.49687 0.15800 0.51659 0.25910 0.51657 0.25924 0.51627 0.23155 0.50411 0.21519 1.9629 -2.7472 0.0045 3.3763 -68.6390 -62.8145 -71.1967 -1.2382 6.4671 -6.3131 -1.0889 4.7356 -3.6466 -1.2382 6.4671 -6.3131 36.3114 4.7646 1.5507 -5.1319 -46.5991 -8.3628 -3.2649 -7.5907 -12.6479 -0.6562 -2487.6648 -445.8954 -279.7870 3.1898 110.0323 40.8805 3.1604 -10.0608 0.1255 -428.3701 -477.3802 -118.7848 3.7063 26.1120 38.1893 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,11,10,5,6,8,9,3,7,4,2,1/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,9.3/rA:22OOC3CC3C3C3C3C3C2CC2HHHHHHHHHH/rB:;;s2s3;s3;s3;s1;s5s7;s6s7;s4;s1;s10;s4;s5;s6;s8;s9;s2;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.417633 0.000000 4.238668 2.494491 0.000000 5.767140 1.491257 1.531417 0.000000 3.681446 3.004011 1.422499 2.534179 0.000000 3.762081 3.645506 1.411709 2.589114 2.438488 0.000000 1.402431 5.080758 2.839575 4.370004 2.442665 2.443912 0.000000 2.383111 4.327735 2.458184 3.838525 1.403316 2.821531 1.419929 0.000000 2.496950 4.808214 2.461435 3.885776 2.826668 1.414632 1.415927 2.456590 0.000000 6.578110 2.444842 2.528071 1.477806 3.829072 2.916539 5.189640 4.986142 4.330921 0.000000 1.465078 7.422016 5.144350 6.657733 4.893066 4.303110 2.451983 3.725818 2.889503 7.219418 0.000000 7.441027 3.514783 3.635392 2.710082 4.999124 3.681826 6.092591 6.071647 5.045252 1.232661 7.903771 0.000000 6.200294 2.026435 2.170295 1.106234 2.800454 3.318131 4.842229 4.138865 4.517838 2.107881 7.176706 3.231386 0.000000 4.550427 2.794238 2.178826 2.708586 1.095685 3.429758 3.436433 2.168039 3.922288 4.164554 5.856911 5.391929 2.696651 0.000000 4.661709 3.935268 2.170989 2.807107 3.432625 1.095508 3.434888 3.917028 2.173629 2.539663 4.960118 2.966391 3.594283 4.335828 0.000000 2.559501 5.030109 3.458474 4.718902 2.185218 3.915403 2.168035 1.094104 3.437491 5.968102 4.021556 7.093357 4.894493 2.521977 5.010877 0.000000 2.790104 5.724501 3.444230 4.759350 3.920560 2.172047 2.192311 3.455782 1.094008 4.948702 2.588326 5.453679 5.428257 5.016155 2.490212 4.348706 0.000000 6.285661 0.992889 2.665782 2.029481 3.239380 3.562246 4.991240 4.395478 4.649454 2.688771 7.202988 3.617661 2.860246 3.225946 3.799062 5.131081 5.488481 0.000000 2.133286 7.608061 5.192564 6.654064 5.119594 4.225631 2.774075 4.091844 2.874904 7.081499 1.107407 7.676072 7.102833 6.124043 4.750136 4.516025 2.384210 7.471599 0.000000 2.133773 7.339831 5.200427 6.661305 5.128799 4.230839 2.777998 4.099511 2.876851 7.096278 1.107437 7.693065 7.328116 6.130411 4.756198 4.523473 2.380940 6.982721 1.809720 0.000000 2.048543 8.355251 6.123082 7.650018 5.713892 5.368961 3.327898 4.431320 3.961660 8.281167 1.099732 8.993073 8.126722 6.598924 6.056317 4.485836 3.682168 8.138203 1.804906 1.804708 0.000000 8.277226 4.513246 4.655951 3.784629 6.042350 4.527435 6.969275 7.061975 5.819122 2.307504 8.609229 1.074877 4.259226 6.464572 3.658745 8.103870 6.075507 4.545225 8.318868 8.336875 9.707772 0.000000 2.2160835 0.4671764 0.3973410 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 3980 LenP2D= 13937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.62D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -536.505540493248 -536.569980901106 -0.064440407858 -536.681929287580 -0.111948386474 -536.693393470124 -0.011464182544 -536.696944940599 -0.003551470475 -536.697434265345 -0.000489324746 -536.697458230974 -0.000023965629 -536.697462440395 -0.000004209422 -536.697483718512 -0.000021278117 -536.697483746723 -0.000000028211 -536.697483854581 -0.000000107858 -536.697483902669 -0.000000048088 -536.697483919177 -0.000000016509 -536.697483920297 -0.000000001119 -536.697483920314 -0.000000000017 -536.697483920324 -0.000000000010 -536.697483920 16 5.348820497439e+02 -2.532184164217e+03 8.205754804183e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194279. IVT= 79354 IEndB= 79354 NGot= 4160749568 MDV= 4111956830 LenX= 4111956830 LenY= 4111936789 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.72248241e-01 -1.08081277e+00 1.77309733e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.024529625 0.020126011 -0.013843635 -0.016455913 0.021473567 0.021651155 -0.005506720 0.001210469 -0.008717759 -0.009569963 -0.007657186 -0.013636459 0.005998851 0.003483991 -0.002342430 0.002859203 -0.001698910 0.001985268 -0.006538291 -0.008597445 0.005248823 0.004988679 0.014979408 -0.007960855 -0.015975452 -0.014842197 0.010783005 0.030962190 0.045899707 0.021299746 0.018919455 -0.007413700 0.001423276 -0.030071301 -0.045103339 -0.025285169 -0.001581954 0.005463773 0.000342609 -0.003883817 0.004413603 -0.001912102 -0.004647999 -0.005387542 0.001073301 0.005544564 0.002138628 -0.001793530 0.006479553 -0.002610814 0.000568775 0.002529828 -0.013135963 0.009360474 -0.005154114 -0.007635480 0.000158957 -0.004259270 -0.003969759 0.007120495 0.004351163 0.004013550 -0.002662002 -0.003518316 -0.005150371 -0.002861943 0.045899707 0.013600194 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -536.714053454931 -536.714060350294 -0.000006895364 -536.714060034145 0.000000316150 -536.714060448578 -0.000000414433 -536.714060455382 -0.000000006804 -536.714060462631 -0.000000007250 -536.714060463071 -0.000000000440 -536.714060463096 -0.000000000025 -536.714060463097 -0.000000000001 -536.714060463 9 5.340082385604e+02 -2.504426768436e+03 8.073340329915e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194279. IVT= 79354 IEndB= 79354 NGot= 4160749568 MDV= 4111956830 LenX= 4111956830 LenY= 4111936789 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797197 -18.765483 -9.982985 -9.969566 -9.955032 -9.920077 -9.916655 -9.913360 -9.912427 -9.911234 -9.910577 -9.907194 -0.972770 -0.931346 -0.782883 -0.720536 -0.686312 -0.683526 -0.649623 -0.614547 -0.560506 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13233 0.85936 0.94575 0.90125 1.01328 1.10832 1.30705 0.22453 0.29525 0.47723 1.13243 0.85938 0.95329 0.91059 1.30308 1.14976 0.96302 0.51925 0.43335 0.19859 1.17436 0.81400 0.75152 0.40813 0.87624 0.91849 0.80099 -0.11773 -0.21786 0.23225 1.17440 0.81398 0.74104 0.64750 0.88805 0.83393 0.85198 0.07994 0.11665 0.16085 1.17440 0.81405 0.75277 0.55107 0.92010 0.93920 0.75016 0.03436 0.16044 0.23749 1.17439 0.81396 0.75036 0.58167 0.92170 0.93651 0.75054 0.08498 0.13477 0.23896 1.17449 0.81403 0.77784 0.31997 0.75900 0.96206 0.80289 -0.02711 -0.10569 0.19689 1.17435 0.81410 0.74929 0.54783 0.92829 0.91613 0.78318 0.07948 0.11586 0.24623 1.17431 0.81414 0.74582 0.52401 0.91479 0.91935 0.80457 0.04220 0.12240 0.28925 1.17457 0.81387 0.76252 0.27489 0.84323 0.90002 0.79208 0.07411 -0.03476 0.17745 1.17435 0.81432 0.74837 0.68745 0.90812 0.76454 0.96247 0.19686 0.09530 0.18618 1.17453 0.81407 0.74202 0.57328 0.84711 0.92429 0.77932 0.21733 0.19362 0.24187 0.50920 0.24012 0.51384 0.22791 0.51301 0.23832 0.51139 0.23584 0.51549 0.24347 0.48692 0.17373 0.51158 0.26607 0.51167 0.26677 0.51293 0.24073 0.49831 0.22170 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C C C C C H H H H H H H H H H -0.264350 -0.422746 0.359609 -0.308337 -0.334036 -0.387842 0.325628 -0.354727 -0.350816 0.222021 -0.537968 -0.507443 0.250688 0.258248 0.248668 0.252771 0.241039 0.339354 0.222346 0.221554 0.246346 0.279991 0.00000 7.69577528e-01 -1.15412702e+00 1.91025607e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9561 -2.9335 0.4855 3.5591 -67.4675 -64.1119 -70.2626 0.2041 0.8087 -1.9911 -0.1868 3.1687 -2.9819 0.2041 0.8087 -1.9911 46.2356 -6.7845 1.9362 2.4377 -61.4730 0.6086 -10.0582 7.5059 -5.7214 0.7345 -2627.7540 -584.7089 -116.3680 54.7837 -1.8434 98.2373 -18.6780 -50.8930 -3.1188 -485.9364 -481.1587 -133.2168 -19.5011 1.8619 -16.3262 0 -536.7140605 4.462E-9 3.504E-5 -0.1389036,2.3558747,-2.2169711,0.1517123,0.601282,-1.4803701 C01 [X(C10H10O2)] 0.7695775 -1.154127 0.1910256 @ -0.000057469 -0.000031615 0.000002884 -0.000048602 0.000111709 0.000053108 -0.000077187 -0.000039949 0.000006423 0.000140350 -0.000077718 -0.000091056 0.000006277 0.000012350 -0.000010742 -0.000015086 0.000012183 -0.000005491 0.000073225 -0.000007279 -0.000000415 0.000005998 -0.000011496 0.000003329 0.000032452 0.000020373 0.000010602 0.000023971 0.000048340 0.000002574 -0.000027592 0.000009706 0.000003612 -0.000023996 -0.000045517 -0.000004283 -0.000019802 0.000021575 0.000007922 0.000011153 0.000009107 0.000002269 0.000004457 0.000000002 0.000006834 -0.000009470 0.000009905 -0.000003707 -0.000016307 -0.000015773 -0.000002300 0.000000921 -0.000015915 0.000002468 0.000004136 -0.000002862 0.000001781 0.000000967 -0.000000923 0.000006499 0.000013017 -0.000012011 0.000005001 -0.000021414 0.000005810 0.000002689 152.1058 AuxInfo=1/0/N:12,11,10,5,6,8,9,3,7,4,2,1/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,9.3/rA:22OOC3CC3C3C3C3C3C2CC2HHHHHHHHHH/rB:;;s2s3;s3;s3;s1;s5s7;s6s7;s4;s1;s10;s4;s5;s6;s8;s9;s2;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000029433 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,11,10,5,6,8,9,3,7,4,2,1/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,9.3/rA:22OOC3CC3C3C3C3C3C2CC2HHHHHHHHHH/rB:;;s2s3;s3;s3;s1;s5s7;s6s7;s4;s1;s10;s4;s5;s6;s8;s9;s2;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24216.inp" -scrdir="/scratch/" chk=000029433-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 000029433 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000133 0.000040 0.025162 0.008123 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.614471e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 626.3704322484 140 328 140 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,11,10,5,6,8,9,3,7,4,2,1/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,9.3/rA:22OOC3CC3C3C3C3C3C2CC2HHHHHHHHHH/rB:;;s2s3;s3;s3;s1;s5s7;s6s7;s4;s1;s10;s4;s5;s6;s8;s9;s2;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.417632 0.000000 4.238668 2.494491 0.000000 5.767139 1.491257 1.531417 0.000000 3.681446 3.004011 1.422500 2.534179 0.000000 3.762081 3.645506 1.411710 2.589115 2.438489 0.000000 1.402431 5.080757 2.839575 4.370004 2.442665 2.443912 0.000000 2.383111 4.327735 2.458184 3.838525 1.403315 2.821531 1.419929 0.000000 2.496949 4.808214 2.461436 3.885777 2.826668 1.414633 1.415926 2.456590 0.000000 6.578109 2.444842 2.528071 1.477807 3.829072 2.916538 5.189640 4.986142 4.330921 0.000000 1.465077 7.422016 5.144351 6.657733 4.893066 4.303111 2.451983 3.725818 2.889503 7.219418 0.000000 7.441026 3.514784 3.635392 2.710082 4.999124 3.681825 6.092591 6.071647 5.045252 1.232661 7.903771 0.000000 6.200294 2.026435 2.170295 1.106234 2.800455 3.318131 4.842229 4.138865 4.517838 2.107882 7.176707 3.231386 0.000000 4.550427 2.794238 2.178826 2.708586 1.095685 3.429759 3.436433 2.168039 3.922288 4.164555 5.856911 5.391929 2.696651 0.000000 4.661709 3.935268 2.170990 2.807108 3.432625 1.095508 3.434887 3.917027 2.173629 2.539663 4.960118 2.966391 3.594283 4.335828 0.000000 2.559501 5.030109 3.458474 4.718902 2.185218 3.915403 2.168035 1.094104 3.437491 5.968102 4.021555 7.093357 4.894494 2.521977 5.010877 0.000000 2.790104 5.724501 3.444231 4.759351 3.920561 2.172047 2.192312 3.455782 1.094008 4.948702 2.588326 5.453679 5.428258 5.016155 2.490212 4.348707 0.000000 6.285661 0.992889 2.665782 2.029481 3.239379 3.562245 4.991240 4.395477 4.649454 2.688771 7.202988 3.617661 2.860246 3.225946 3.799062 5.131081 5.488481 0.000000 2.133285 7.608060 5.192564 6.654064 5.119593 4.225631 2.774075 4.091844 2.874904 7.081498 1.107407 7.676072 7.102834 6.124043 4.750136 4.516025 2.384209 7.471598 0.000000 2.133773 7.339831 5.200427 6.661306 5.128799 4.230840 2.777998 4.099511 2.876851 7.096278 1.107436 7.693065 7.328117 6.130412 4.756198 4.523473 2.380940 6.982722 1.809720 0.000000 2.048543 8.355250 6.123082 7.650018 5.713891 5.368961 3.327898 4.431320 3.961659 8.281167 1.099731 8.993072 8.126722 6.598924 6.056317 4.485835 3.682168 8.138203 1.804905 1.804708 0.000000 8.277225 4.513246 4.655951 3.784629 6.042350 4.527434 6.969274 7.061975 5.819122 2.307504 8.609229 1.074877 4.259226 6.464572 3.658745 8.103870 6.075507 4.545226 8.318867 8.336875 9.707772 0.000000 C10H10O2 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 0 152.1058 AuxInfo=1/0/N:12,11,10,5,6,8,9,3,7,4,2,1/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,8.3,9.3/rA:22OOC3CC3C3C3C3C3C2CC2HHHHHHHHHH/rB:;;s2s3;s3;s3;s1;s5s7;s6s7;s4;s1;s10;s4;s5;s6;s8;s9;s2;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.2160830 0.4671764 0.3973410 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= 4278 NPrTT= 22018 LenC2= 3980 LenP2D= 13937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.62D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -536.541003211553 -536.593150336746 -0.052147125193 -536.695372848701 -0.102222511955 -536.709245158275 -0.013872309573 -536.713091179594 -0.003846021320 -536.713960639044 -0.000869459450 -536.714051619526 -0.000090980482 -536.714057644635 -0.000006025109 -536.714059088815 -0.000001444179 -536.714046732238 0.000012356576 -536.714046887241 -0.000000155003 -536.714046847411 0.000000039830 -536.714046940465 -0.000000093054 -536.714046942107 -0.000000001642 -536.714046942244 -0.000000000137 -536.714046942299 -0.000000000055 -536.714046942307 -0.000000000009 -536.714046942 17 5.340082859351e+02 -2.504426860545e+03 8.073340954193e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194511. IVT= 79586 IEndB= 79586 NGot= 4160749568 MDV= 4111956598 LenX= 4111956598 LenY= 4111936557 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749204 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121539. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.04D-15 1.45D-09 XBig12= 2.91D+02 9.22D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.04D-15 1.45D-09 XBig12= 1.01D+02 2.31D+00. 66 vectors produced by pass 2 Test12= 6.04D-15 1.45D-09 XBig12= 7.68D-01 1.10D-01. 66 vectors produced by pass 3 Test12= 6.04D-15 1.45D-09 XBig12= 2.81D-04 1.87D-03. 47 vectors produced by pass 4 Test12= 6.04D-15 1.45D-09 XBig12= 4.73D-08 2.08D-05. 5 vectors produced by pass 5 Test12= 6.04D-15 1.45D-09 XBig12= 4.60D-12 3.16D-07. 2 vectors produced by pass 6 Test12= 6.04D-15 1.45D-09 XBig12= 9.85D-16 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 318 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.290 7.463 118.516 -2.007 4.260 60.117 268.931 21.935 251.898 -3.540 13.858 92.396 (Enter /mnt/data/applications/G09/g09/l716.exe) PT513.799S Wed May 3 06:16:38 2017 -18.79720 -18.76549 -9.98299 -9.96956 -9.95503 -9.92008 -9.91665 -9.91336 -9.91242 -9.91123 -9.91057 -9.90719 -0.97277 -0.93135 -0.78288 -0.72054 -0.68631 -0.68352 -0.64962 -0.61455 -0.56050 -0.53372 -0.49624 -0.48561 -0.46164 -0.44125 -0.42542 -0.41705 -0.40838 -0.40312 -0.38267 -0.37299 -0.34789 -0.33923 -0.31960 -0.29705 -0.28379 -0.28127 -0.25670 -0.24645 -0.23388 -0.22758 -0.19632 -0.04520 -0.04148 -0.00976 0.00065 0.03992 0.06743 0.08644 0.08978 0.09100 0.09633 0.12969 0.13558 0.14406 0.15007 0.16026 0.16421 0.17173 0.18476 0.18650 0.20114 0.20741 0.21961 0.22722 0.24899 0.26836 0.27712 0.28875 0.29268 0.29401 0.29846 0.31921 0.33540 0.34735 0.35774 0.36114 0.36384 0.38509 0.39082 0.39439 0.39925 0.42438 0.42866 0.43362 0.45095 0.46243 0.48349 0.49462 0.50608 0.51804 0.53525 0.58803 0.60300 0.62385 0.64387 0.65961 0.67970 0.71654 0.72306 0.76651 0.78323 0.80724 0.83787 0.85385 0.86391 0.91174 0.93330 0.93931 0.95635 0.96911 1.00032 1.02872 1.04007 1.04549 1.06909 1.08660 1.10000 1.16006 1.19087 1.27306 1.28429 1.33641 1.38077 1.46744 1.64474 1.78089 22.26654 22.43236 22.50784 22.53930 22.57269 22.61467 22.66303 22.71411 22.75224 22.77951 41.48797 41.55339 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C C C C C H H H H H H H H H H -0.264347 -0.422739 0.359555 -0.308375 -0.333949 -0.387828 0.325596 -0.354736 -0.350777 0.222024 -0.538006 -0.507454 0.250701 0.258221 0.248671 0.252777 0.241036 0.339361 0.222357 0.221567 0.246347 0.279997 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.264347 -0.083378 0.359555 -0.057674 -0.075727 -0.139157 0.325596 -0.101958 -0.109741 0.222024 0.152266 -0.227458 0.00000 -8.15183990e-01 1.11367736e+00 2.36647070e-01 1.59289946e+02 7.46269394e+00 1.18515861e+02 -2.00702472e+00 4.25970513e+00 6.01172968e+01 -10.2099 -9.5253 -3.2091 0.0007 0.0007 0.0008 25.7042 70.2897 105.9809 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 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1.0502 1.0759 2.4351 7.1638 6.3009 6.0313 1.0330 1.0827 1.1040 1.0993 1.0883 1.0888 1.0945 1.0964 1.1593 1.0663 0.0016 0.0111 0.0290 0.0375 0.0871 0.0471 0.0910 0.0673 0.1300 0.3343 0.1345 0.3281 0.4184 0.5575 0.5197 1.1048 0.8552 1.6244 0.3017 0.3238 1.0184 1.3979 1.5023 0.5238 0.7165 3.2098 0.7205 0.7619 2.8185 4.2145 1.5294 0.9179 0.9778 1.0483 1.0921 1.4222 1.1002 2.9365 1.6160 1.3056 1.2414 5.4854 4.5535 1.4162 1.3310 1.3746 3.2278 10.5888 9.7790 16.2041 5.3323 5.8034 6.0434 6.3325 6.3232 6.3299 6.4591 6.4919 8.0140 7.8669 0.2366 0.8846 0.3873 6.4931 1.4161 0.6717 1.0215 0.5555 36.3114 17.8982 104.0746 17.2778 16.2169 2.6861 4.9157 28.5603 28.3749 1.3827 71.1936 57.5697 15.4846 18.0026 52.4710 3.1053 36.0265 98.7469 0.3795 1.1925 30.2830 50.2854 5.3138 0.2842 6.7675 1.5196 92.0987 15.4529 16.0886 158.7638 55.8580 2.7952 25.8538 11.9605 7.7840 9.2582 13.6265 49.9263 90.6790 24.5088 64.6255 0.2416 62.7281 9.8502 48.7829 25.4158 2.5105 5.2641 14.0338 5.0382 64.4510 7.6469 8 8 6 6 6 6 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