Gaussian 09 GINC-KIMIK2070 CBGUSER 000222089 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 156.09449999999998 0 1 AuxInfo=1/0/N:12,11,9,7,8,5,6,10,4,3,1,2/E:(4,5)(6,7)/CRV:8.3,10.1/rA:28OOO1CCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s4;s2;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19147.inp" -scrdir="/scratch/" chk=000222089.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222089 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 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 4 23 10 11 10 5 6 10 7 13 14 8 15 16 9 17 18 9 19 20 21 22 12 24 25 26 27 28 1.4305 0.9865 1.3782 1.4628 1.2037 1.5347 1.5384 1.5496 1.5315 1.1099 1.1074 1.5322 1.106 1.11 1.5341 1.1057 1.1122 1.5351 1.1089 1.1063 1.1063 1.1068 1.5139 1.1046 1.1049 1.0961 1.098 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 4 10 1 1 1 5 5 6 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 2 2 3 2 2 2 12 12 24 11 11 11 26 26 27 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 23 11 5 6 10 6 10 10 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 3 4 4 12 24 25 24 25 25 26 27 28 27 28 28 111.3719 118.6473 104.1559 110.0865 108.193 113.5289 111.4024 109.2583 111.2273 108.1231 110.0614 110.9618 110.7678 105.5158 111.3911 110.6429 107.9334 110.6686 110.2261 105.7937 111.4832 109.7367 109.3066 110.2349 109.8174 106.1151 111.3438 109.9111 109.694 109.6241 110.0777 106.0524 111.051 109.8312 109.9599 109.8274 109.9422 106.1095 122.3147 107.1011 130.566 109.5957 108.3889 100.9977 112.7265 113.3783 111.012 111.5598 111.5763 111.2202 107.8262 107.4851 106.9443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 23 23 23 11 11 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 1 1 5 5 6 6 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 2 2 2 24 24 24 25 25 25 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 4 4 4 10 10 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 5 6 10 3 4 12 24 25 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 2 3 2 3 2 3 9 17 18 9 17 18 9 17 18 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 22 26 27 28 26 27 28 26 27 28 170.8229 -67.1304 52.2002 -4.5549 176.8449 -78.3973 45.004 161.7178 171.3902 49.3207 -65.4616 51.6458 -70.4237 174.794 -72.2055 165.725 50.9427 -167.8813 68.5694 -46.7474 -51.5708 -175.1201 69.563 73.4395 -50.1098 -165.4267 -38.7071 142.8502 -152.6176 28.9397 81.1449 -97.2978 -53.9333 -176.3516 67.6625 66.4747 -55.9435 -171.9295 -176.6758 60.9059 -55.08 53.5657 -68.1056 175.6617 177.1004 55.4291 -60.8036 -66.2196 172.1091 55.8764 57.0168 178.6959 -64.8941 179.1481 -59.1728 57.2372 -64.2823 57.3968 173.8069 -56.7693 -178.4506 65.1519 65.0686 -56.6127 -173.0102 -178.6432 59.6756 -56.722 -170.7779 -50.1 69.2237 68.4144 -170.9077 -51.584 -58.7843 61.8936 -178.7827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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= 5460 NPrTT= 27328 LenC2= 5221 LenP2D= 18023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.81D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00388 0.00490 0.00543 0.00641 0.00728 0.00824 0.01841 0.01985 0.02149 0.03664 0.03934 0.04179 0.04312 0.04591 0.04806 0.04852 0.05096 0.05256 0.05473 0.05588 0.05703 0.05800 0.05822 0.06291 0.06526 0.07635 0.08028 0.08055 0.08234 0.08256 0.08473 0.08778 0.08842 0.11708 0.12024 0.12233 0.13769 0.14202 0.15346 0.15852 0.16028 0.16131 0.16817 0.17546 0.21030 0.21583 0.24012 0.26267 0.27244 0.27586 0.27863 0.28009 0.28820 0.29541 0.30365 0.30766 0.31301 0.32603 0.32712 0.32768 0.32885 0.32972 0.32992 0.33000 0.33047 0.33103 0.33153 0.33246 0.33617 0.33811 0.34090 0.34535 0.37398 0.38575 0.49818 0.50618 0.91976 RFO step: Lambda=-7.10949529D-08. 1 2 0.00103112 0.00000083 0.00000073 0.00000024 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 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.79604 1.87749 2.65469 2.82793 2.36136 2.91425 2.94073 2.92141 2.92558 2.09236 2.08776 2.92378 2.09188 2.09379 2.92336 2.09190 2.08892 2.92323 2.09547 2.09152 2.09191 2.09774 2.89260 2.08664 2.08194 2.08974 2.08558 2.08401 1.87529 2.04243 1.84640 1.91963 1.88955 1.93845 1.95445 1.91365 1.98053 1.84882 1.90759 1.92162 1.92947 1.87114 1.96830 1.91449 1.85008 1.93924 1.91091 1.87654 1.95416 1.89973 1.90605 1.92051 1.91204 1.86933 1.93025 1.92458 1.90684 1.90974 1.92871 1.86262 1.93759 1.91961 1.91315 1.92280 1.90306 1.86617 2.14515 1.90714 2.23085 1.93016 1.88936 1.80958 1.94468 1.96016 1.92426 1.91420 1.93807 1.93371 1.88914 1.88737 1.90008 2.98149 -1.20694 0.88368 -0.04905 3.10225 -1.50020 0.63478 2.67841 2.95890 0.84871 -1.16206 0.87650 -1.23368 3.03874 -1.26945 2.90355 0.89278 -2.95198 1.15980 -0.86128 -0.91397 -3.08538 1.17672 1.25530 -0.91611 -2.93719 -0.81363 2.33828 -2.84252 0.30939 1.28074 -1.85053 -0.91084 -3.03794 1.20990 1.15784 -0.96925 -3.00459 -3.06112 1.09498 -0.94037 0.97632 -1.13832 3.10298 3.13409 1.01945 -1.02244 -1.07892 3.08963 1.04774 0.95547 3.08809 -1.14805 3.07061 -1.07995 0.96709 -1.16183 0.97080 3.01785 -0.98606 -3.11683 1.12342 1.13735 -0.99343 -3.03637 -3.09980 1.05261 -0.99032 -3.06828 -0.98112 1.13267 1.11264 -3.08339 -0.96960 -1.05605 1.03111 -3.13828 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00013 0.00001 -0.00001 0.00000 0.00002 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0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00031 -0.00001 0.00011 -0.00006 0.00006 -0.00006 0.00011 -0.00039 -0.00004 -0.00001 0.00000 0.00003 -0.00008 0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00002 -0.00004 0.00006 -0.00002 0.00002 -0.00002 -0.00004 -0.00013 0.00032 -0.00002 -0.00003 0.00006 -0.00007 -0.00020 0.00009 0.00015 -0.00001 0.00012 0.00001 0.00004 -0.00014 -0.00001 -0.00019 0.00001 0.00009 0.00001 -0.00004 0.00015 0.00008 -0.00005 0.00003 -0.00009 -0.00002 0.00005 -0.00004 -0.00003 0.00008 -0.00008 0.00003 0.00005 -0.00006 -0.00009 0.00003 0.00001 0.00006 0.00006 -0.00030 0.00014 0.00016 0.00028 -0.00003 -0.00012 -0.00004 -0.00015 0.00007 -0.00019 -0.00016 0.00003 -0.00013 0.00028 0.00018 0.00153 0.00130 0.00147 -0.00039 -0.00023 0.00155 0.00166 0.00166 0.00032 0.00020 0.00014 0.00037 0.00026 0.00019 0.00027 0.00015 0.00009 -0.00047 -0.00035 -0.00057 -0.00060 -0.00048 -0.00070 -0.00052 -0.00040 -0.00062 -0.00107 -0.00089 -0.00104 -0.00087 -0.00095 -0.00077 -0.00002 0.00007 0.00003 0.00015 0.00024 0.00019 0.00008 0.00017 0.00013 0.00048 0.00063 0.00054 0.00036 0.00051 0.00042 0.00052 0.00067 0.00058 -0.00021 -0.00030 -0.00026 -0.00028 -0.00037 -0.00033 -0.00029 -0.00038 -0.00034 -0.00003 0.00011 0.00000 -0.00015 -0.00001 -0.00012 -0.00012 0.00003 -0.00009 0.00178 0.00140 0.00154 0.00166 0.00128 0.00141 0.00172 0.00133 0.00147 0.00016 -0.00001 -0.00003 0.00002 -0.00003 -0.00002 0.00001 -0.00014 0.00005 -0.00003 0.00002 0.00004 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00002 -0.00003 0.00002 -0.00009 0.00000 0.00002 0.00008 -0.00004 -0.00004 0.00005 0.00006 -0.00002 -0.00001 0.00004 -0.00003 -0.00007 0.00000 0.00005 0.00000 0.00008 0.00003 -0.00003 -0.00001 -0.00003 -0.00005 0.00005 -0.00002 0.00011 -0.00005 -0.00001 -0.00007 0.00001 0.00001 -0.00001 0.00004 -0.00004 -0.00001 0.00009 -0.00003 -0.00005 -0.00004 -0.00002 -0.00002 -0.00002 0.00003 0.00006 0.00003 0.00001 0.00003 -0.00001 -0.00002 -0.00004 0.00052 0.00051 0.00056 0.00034 -0.00010 0.00091 0.00085 0.00090 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00010 -0.00013 -0.00012 0.00002 0.00001 0.00006 0.00000 -0.00002 0.00004 0.00008 0.00006 0.00012 -0.00081 -0.00128 -0.00074 -0.00120 -0.00080 -0.00127 0.00001 -0.00005 0.00001 -0.00002 -0.00009 -0.00003 -0.00001 -0.00007 -0.00001 -0.00009 -0.00004 0.00000 -0.00010 -0.00005 -0.00001 -0.00007 -0.00002 0.00002 -0.00010 -0.00004 -0.00005 -0.00001 0.00005 0.00004 -0.00010 -0.00004 -0.00005 0.00018 0.00013 0.00015 0.00014 0.00010 0.00011 0.00001 -0.00003 -0.00002 0.00015 0.00016 0.00014 0.00022 0.00022 0.00020 0.00013 0.00013 0.00011 -0.00014 -0.00002 0.00009 -0.00004 0.00002 -0.00007 0.00013 -0.00053 0.00001 -0.00003 0.00001 0.00007 -0.00007 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00006 0.00003 -0.00003 0.00003 -0.00003 -0.00003 -0.00013 0.00036 0.00000 -0.00006 0.00008 -0.00016 -0.00021 0.00011 0.00022 -0.00006 0.00008 0.00006 0.00010 -0.00016 -0.00001 -0.00015 -0.00002 0.00002 0.00001 0.00001 0.00014 0.00016 -0.00002 0.00000 -0.00010 -0.00005 -0.00001 0.00000 -0.00006 0.00019 -0.00013 0.00002 -0.00002 -0.00005 -0.00008 0.00002 0.00005 0.00002 0.00005 -0.00021 0.00011 0.00011 0.00023 -0.00005 -0.00014 -0.00006 -0.00012 0.00013 -0.00016 -0.00015 0.00006 -0.00014 0.00026 0.00014 0.00204 0.00181 0.00203 -0.00006 -0.00033 0.00246 0.00250 0.00256 0.00034 0.00019 0.00014 0.00039 0.00024 0.00018 0.00017 0.00002 -0.00003 -0.00045 -0.00034 -0.00051 -0.00060 -0.00049 -0.00066 -0.00044 -0.00034 -0.00050 -0.00188 -0.00217 -0.00178 -0.00207 -0.00175 -0.00204 -0.00001 0.00002 0.00003 0.00012 0.00015 0.00017 0.00007 0.00010 0.00012 0.00039 0.00059 0.00054 0.00026 0.00046 0.00041 0.00045 0.00065 0.00060 -0.00032 -0.00034 -0.00032 -0.00030 -0.00032 -0.00030 -0.00039 -0.00042 -0.00039 0.00014 0.00025 0.00015 -0.00001 0.00009 -0.00001 -0.00011 0.00000 -0.00011 0.00193 0.00156 0.00167 0.00188 0.00150 0.00162 0.00184 0.00146 0.00158 2.79589 1.87747 2.65477 2.82789 2.36139 2.91418 2.94086 2.92088 2.92559 2.09233 2.08777 2.92385 2.09181 2.09376 2.92338 2.09190 2.08892 2.92322 2.09544 2.09150 2.09190 2.09767 2.89263 2.08661 2.08196 2.08971 2.08555 2.08388 1.87564 2.04243 1.84634 1.91972 1.88939 1.93824 1.95456 1.91387 1.98047 1.84890 1.90765 1.92173 1.92931 1.87113 1.96815 1.91446 1.85010 1.93925 1.91092 1.87668 1.95432 1.89972 1.90605 1.92041 1.91199 1.86932 1.93025 1.92452 1.90703 1.90961 1.92874 1.86260 1.93754 1.91953 1.91317 1.92285 1.90308 1.86622 2.14493 1.90725 2.23096 1.93039 1.88932 1.80944 1.94462 1.96004 1.92439 1.91404 1.93792 1.93377 1.88899 1.88763 1.90022 2.98353 -1.20513 0.88571 -0.04911 3.10192 -1.49774 0.63728 2.68097 2.95923 0.84890 -1.16192 0.87689 -1.23344 3.03892 -1.26928 2.90357 0.89275 -2.95243 1.15946 -0.86179 -0.91457 -3.08587 1.17607 1.25486 -0.91645 -2.93769 -0.81551 2.33611 -2.84429 0.30733 1.27899 -1.85257 -0.91086 -3.03792 1.20994 1.15797 -0.96910 -3.00443 -3.06105 1.09508 -0.94025 0.97671 -1.13772 3.10352 3.13435 1.01992 -1.02203 -1.07847 3.09028 1.04834 0.95515 3.08775 -1.14836 3.07031 -1.08028 0.96679 -1.16222 0.97038 3.01745 -0.98591 -3.11659 1.12356 1.13733 -0.99334 -3.03638 -3.09991 1.05261 -0.99043 -3.06635 -0.97957 1.13434 1.11451 -3.08189 -0.96798 -1.05421 1.03258 -3.13670 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000015 0.005239 0.001031 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.510968e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 4 23 10 11 10 5 6 10 7 13 14 8 15 16 9 17 18 9 19 20 21 22 12 24 25 26 27 28 1.4796 0.9935 1.4048 1.4965 1.2496 1.5422 1.5562 1.5459 1.5481 1.1072 1.1048 1.5472 1.107 1.108 1.547 1.107 1.1054 1.5469 1.1089 1.1068 1.107 1.1101 1.5307 1.1042 1.1017 1.1058 1.1036 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 4 10 1 1 1 5 5 6 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 2 2 3 2 2 2 12 12 24 11 11 11 26 26 27 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 23 11 5 6 10 6 10 10 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 3 4 4 12 24 25 24 25 25 26 27 28 27 28 28 107.4461 117.0227 105.791 109.9869 108.2635 111.0648 111.9815 109.6441 113.4759 105.9295 109.2969 110.101 110.5503 107.2086 112.7752 109.6921 106.0017 111.1103 109.4872 107.5178 111.9653 108.8467 109.2084 110.0371 109.5519 107.1044 110.5952 110.2701 109.2542 109.4202 110.5072 106.7202 111.0158 109.9858 109.6155 110.1682 109.0374 106.9236 122.9078 109.271 127.8185 110.5901 108.2525 103.6811 111.422 112.3086 110.252 109.6757 111.0431 110.7935 108.2397 108.1383 108.8664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 23 23 23 11 11 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 1 1 5 5 6 6 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 2 2 2 24 24 24 25 25 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 4 4 4 10 10 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 5 6 10 3 4 12 24 25 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 2 3 2 3 2 3 9 17 18 9 17 18 9 17 18 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 22 26 27 28 26 27 28 26 27 170.8265 -69.1525 50.6312 -2.8106 177.7457 -85.9551 36.3702 153.4617 169.5323 48.6276 -66.5809 50.2198 -70.6849 174.1067 -72.7341 166.3612 51.1528 -169.1358 66.4517 -49.3477 -52.3669 -176.7794 67.4212 71.9233 -52.4892 -168.2886 -46.6175 133.9737 -162.8643 17.727 73.3811 -106.0277 -52.1875 -174.0609 69.3224 66.3396 -55.5338 -172.1505 -175.3891 62.7375 -53.8792 55.939 -65.2207 177.7874 179.5701 58.4104 -58.5814 -61.8176 177.0227 60.0309 54.7442 176.9347 -65.7782 175.9328 -61.8767 55.4104 -66.5678 55.6227 172.9098 -56.4969 -178.5814 64.367 65.1651 -56.9194 -173.971 -177.6053 60.3102 -56.7414 -175.7996 -56.2142 64.8971 63.7495 -176.6651 -55.5538 -60.507 59.0784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09449999999998 AuxInfo=1/0/N:12,11,9,7,8,5,6,10,4,3,1,2/E:(4,5)(6,7)/CRV:8.3,10.1/rA:28OOO1CCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s4;s2;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.560298 0.000000 3.519517 2.263196 0.000000 1.430499 2.357219 2.505240 0.000000 2.339958 3.666583 2.992832 1.534690 0.000000 2.434080 3.052559 3.368592 1.538438 2.570440 0.000000 3.718420 4.463363 3.125644 2.530379 1.531514 2.972671 0.000000 3.780092 3.987039 3.486651 2.536536 2.977196 1.532224 2.530158 0.000000 4.184113 4.885076 3.885565 2.949057 2.533728 2.533064 1.534070 1.535100 0.000000 2.414877 1.378176 1.203748 1.549563 2.547947 2.518033 3.147672 3.128777 3.739800 0.000000 3.949683 1.462792 2.737459 3.750348 4.920081 4.398969 5.562987 5.119879 6.049904 2.443793 0.000000 4.379409 2.432468 3.206292 4.394146 5.264600 5.408106 6.036089 6.163903 6.835145 3.118708 1.513857 0.000000 2.470062 4.417408 4.072990 2.155686 1.109945 2.885456 2.189468 3.432814 2.851847 3.481952 5.765056 6.102530 0.000000 2.633472 3.794801 2.985864 2.178927 1.107449 3.519765 2.185125 3.972555 3.498797 2.724487 4.874911 4.893513 1.765236 0.000000 2.777543 2.736562 3.608911 2.188557 3.522792 1.106014 3.969859 2.183410 3.496804 2.687017 3.955656 5.161953 3.886189 4.347343 0.000000 2.569015 3.889590 4.374518 2.156477 2.876080 1.109963 3.417233 2.180754 2.837645 3.458856 5.299619 6.240372 2.749300 3.878309 1.767356 0.000000 4.499672 5.462897 4.014341 3.486479 2.170649 3.980859 1.105668 3.491627 2.179262 4.137024 6.531910 6.855411 2.499665 2.527091 5.021454 4.252807 0.000000 4.126700 4.231257 2.431712 2.834314 2.169972 3.386591 1.112175 2.812537 2.178797 2.858574 5.095299 5.525912 3.098926 2.486456 4.200375 4.096006 1.772592 0.000000 4.196142 3.717399 2.912153 2.851470 3.399321 2.175913 2.815041 1.108882 2.174751 2.851753 4.600387 5.686194 4.115333 4.211112 2.494918 3.095741 3.818460 2.641826 0.000000 4.583166 4.791608 4.498451 3.492017 3.982101 2.171183 3.490623 1.106280 2.178620 4.113910 5.881441 7.050096 4.263997 5.022346 2.524505 2.488178 4.333645 3.819738 1.769717 0.000000 5.255444 5.699696 4.424478 3.960601 3.490234 3.490044 2.174587 2.175444 1.106315 4.517739 6.731505 7.534956 3.852835 4.336272 4.334934 3.839643 2.511007 2.496439 2.487711 2.513061 0.000000 4.329412 5.515229 4.796049 3.355378 2.823092 2.823769 2.176634 2.177312 1.106848 4.467051 6.798962 7.567981 2.692867 3.840834 3.837813 2.678369 2.500876 3.095292 3.090669 2.496172 1.768783 0.000000 0.986451 2.155232 3.738019 2.011937 3.231994 2.697134 4.504471 4.146452 4.835586 2.554090 3.465716 4.018216 3.435046 3.500515 2.630651 2.905307 5.371541 4.788588 4.451046 4.849483 5.879035 5.037630 0.000000 4.607343 2.092698 2.513618 4.075308 5.154708 4.550665 5.495189 4.947148 5.898273 2.622870 1.104608 2.191801 6.103291 5.178516 4.123595 5.568357 6.471765 4.864414 4.220518 5.668510 6.421180 6.768277 4.242243 0.000000 4.320928 1.994264 3.736971 4.327824 5.658178 4.748013 6.377225 5.603051 6.698181 3.252543 1.104851 2.199961 6.394207 5.708333 4.082274 5.551040 7.388558 6.005712 5.152243 6.223582 7.415088 7.370840 3.619286 1.821004 0.000000 5.447553 3.392144 4.091332 5.465787 6.340470 6.406359 7.044126 7.106768 7.826916 4.136908 2.170911 1.096140 7.194809 5.944434 6.073530 7.262372 7.853719 6.455736 6.541711 7.953020 8.470554 8.600680 5.020535 2.608571 2.557825 0.000000 4.026495 2.633650 3.777160 4.390188 5.237624 5.508059 6.246471 6.475210 7.091661 3.416625 2.172554 1.098030 5.925013 4.800289 5.296947 6.188032 7.021176 5.904067 6.170880 7.368804 7.902312 7.696332 3.622232 3.103445 2.578061 1.773163 0.000000 4.455527 2.778837 2.720286 4.275803 4.856770 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-0.18314 0.45855 -0.08378 0.23093 -0.30703 0.35598 -0.15000 0.07859 -0.18345 0.13087 0.22870 0.15273 0.34152 0.49464 -0.06441 0.11791 0.67102 -0.93111 -0.00083 -0.08502 0.26494 0.41285 -0.00746 -0.37011 -0.39713 1.11173 -1.09805 0.13300 0.74637 0.15851 1.51528 -0.71326 0.71285 -0.65338 -0.63984 0.22468 -0.44696 -0.11672 0.12034 0.16477 0.00843 -0.05614 0.37786 -0.21856 0.17689 -0.02733 -0.08850 0.02831 -0.09966 -0.07998 -0.08815 -0.02372 0.00508 0.00954 0.02215 0.02883 -0.01871 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13227 0.85947 0.93793 0.92349 1.17127 1.22422 1.07100 0.36006 0.43820 0.33462 1.13231 0.85937 0.94198 0.88488 1.01032 1.22675 1.21443 0.17824 0.43687 0.41151 1.13243 0.85921 0.97272 0.83153 1.28320 1.05359 1.08118 0.42076 0.35446 0.20137 1.17443 0.81384 0.74351 0.50031 0.86712 0.92033 0.74188 0.03571 0.02992 -0.04017 1.17426 0.81416 0.72301 0.64214 0.88973 0.87980 0.90422 0.16017 0.15911 0.13747 1.17428 0.81414 0.72434 0.63657 0.90081 0.87130 0.90027 0.16366 0.12342 0.17846 1.17425 0.81428 0.71983 0.63199 0.89879 0.88292 0.89042 0.15078 0.10430 0.15270 1.17427 0.81426 0.72208 0.62384 0.88631 0.89831 0.88360 0.12405 0.14080 0.13422 1.17428 0.81427 0.72321 0.62335 0.88429 0.86035 0.91885 0.14230 0.05492 0.19021 1.17459 0.81380 0.80727 0.25316 0.85252 0.73348 0.87798 0.06113 0.15114 0.08458 1.17442 0.81420 0.75282 0.59092 0.72803 0.93561 0.92395 0.06243 0.11839 0.16020 1.17419 0.81439 0.72800 0.67059 0.91825 0.87872 0.93953 0.19482 0.13471 0.22609 0.50970 0.26287 0.51226 0.26605 0.51410 0.27430 0.50914 0.26035 0.51600 0.28562 0.50876 0.24361 0.51375 0.27153 0.51511 0.28474 0.51561 0.27958 0.51449 0.29622 0.48153 0.16718 0.51139 0.26005 0.51560 0.26469 0.51057 0.26651 0.50998 0.25841 0.50908 0.23537 1.4849 1.7575 0.0318 2.3011 -61.5572 -71.4080 -79.2432 1.7864 0.7633 1.5381 9.1789 -0.6719 -8.5070 1.7864 0.7633 1.5381 29.3130 -49.8606 -9.6190 -0.5986 -11.5258 -3.3094 0.4899 -7.4240 -3.5904 -0.5864 -1953.7094 -477.7435 -485.2428 50.1550 -22.8956 33.3698 -4.2331 19.7929 6.8560 -415.4347 -412.2357 -159.1506 -4.2511 -2.7387 14.0561 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 0 156.09449999999998 AuxInfo=1/0/N:12,11,9,7,8,5,6,10,4,3,1,2/E:(4,5)(6,7)/CRV:8.3,10.1/rA:28OOO1CCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s4;s2;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.700031 0.000000 3.546804 2.332873 0.000000 1.479599 2.407677 2.514035 0.000000 2.410254 3.757597 2.945971 1.542155 0.000000 2.486944 3.034713 3.458338 1.556169 2.554415 0.000000 3.818521 4.548006 3.170276 2.584023 1.548149 2.979099 0.000000 3.865845 3.937880 3.610631 2.584492 2.989958 1.547196 2.549989 0.000000 4.290146 4.906263 3.981835 3.014062 2.565448 2.543724 1.546973 1.546907 0.000000 2.452106 1.404800 1.249579 1.545943 2.559871 2.535570 3.218264 3.165540 3.801461 0.000000 4.110766 1.496476 2.778759 3.811598 5.007002 4.412376 5.631839 5.067847 6.056433 2.474509 0.000000 4.508711 2.488700 3.371288 4.521365 5.505376 5.475126 6.317551 6.249988 7.028582 3.242157 1.530697 0.000000 2.492670 4.486942 4.019221 2.131074 1.107231 2.829379 2.191108 3.422445 2.868581 3.469069 5.845617 6.314088 0.000000 2.696265 3.927049 2.871210 2.173677 1.104794 3.506069 2.195023 3.979696 3.522842 2.728896 5.000905 5.199210 1.780544 0.000000 2.791153 2.677351 3.746857 2.192716 3.509975 1.106978 3.994039 2.202937 3.514855 2.712042 3.959086 5.159038 3.822024 4.339127 0.000000 2.596633 3.904649 4.419384 2.144738 2.804441 1.107983 3.352753 2.182931 2.795623 3.458559 5.350863 6.313478 2.626692 3.813217 1.786447 0.000000 4.570053 5.563902 4.053744 3.520947 2.174721 3.967789 1.106986 3.509714 2.189071 4.209395 6.625535 7.185418 2.484515 2.536781 5.026469 4.149739 0.000000 4.245948 4.340091 2.517193 2.903318 2.178249 3.420238 1.105409 2.843075 2.181655 2.966976 5.178500 5.850426 3.094544 2.484969 4.267190 4.062892 1.779648 0.000000 4.271074 3.634761 3.055017 2.882657 3.394521 2.193667 2.830765 1.108874 2.182474 2.881075 4.501096 5.750052 4.092669 4.198152 2.540121 3.104450 3.846951 2.675540 0.000000 4.652498 4.701943 4.632043 3.531274 3.997621 2.179028 3.514055 1.106786 2.194874 4.138992 5.789033 7.078736 4.256795 5.032104 2.524546 2.509774 4.356263 3.852026 1.777850 0.000000 5.362331 5.704906 4.535632 4.024988 3.521198 3.507310 2.188419 2.190698 1.106994 4.583661 6.709551 7.729595 3.876133 4.358647 4.364646 3.810471 2.540693 2.492354 2.502916 2.540196 0.000000 4.416248 5.534857 4.872316 3.406683 2.857706 2.811089 2.185951 2.178400 1.110074 4.513369 6.814484 7.749849 2.716298 3.872618 3.820093 2.606370 2.495052 3.095543 3.092793 2.501521 1.781327 0.000000 0.993525 2.228974 3.731884 2.014386 3.271841 2.717297 4.566684 4.179658 4.896448 2.530759 3.582149 4.033795 3.449920 3.544914 2.609036 2.948368 5.416203 4.868269 4.466997 4.866667 5.937430 5.089315 0.000000 4.707471 2.119854 2.445908 4.073358 5.099717 4.586332 5.428325 4.901108 5.835208 2.589530 1.104200 2.190187 6.055068 5.110235 4.236399 5.628830 6.410776 4.796627 4.134897 5.626810 6.329249 6.720238 4.337206 0.000000 4.617052 2.057450 3.760314 4.439118 5.787841 4.755609 6.418270 5.465191 6.639906 3.293387 1.101714 2.199341 6.540396 5.902835 4.064634 5.643231 7.459135 6.033314 4.927151 6.018385 7.291856 7.345302 3.908900 1.809757 0.000000 5.608561 3.443523 4.173525 5.572684 6.539490 6.450243 7.250633 7.125600 7.944009 4.216310 2.169280 1.105843 7.386264 6.210041 6.066946 7.331119 8.113794 6.685549 6.520076 7.914600 8.570678 8.722305 5.097797 2.552089 2.542883 0.000000 4.276628 2.727109 4.056903 4.646507 5.693909 5.623924 6.720263 6.625532 7.418702 3.644829 2.185004 1.103641 6.350819 5.383241 5.261189 6.319464 7.570095 6.412344 6.284161 7.425295 8.226885 8.015487 3.691341 3.108339 2.553582 1.790223 0.000000 4.416372 2.791947 2.913959 4.335098 5.038475 5.503448 5.819161 6.185303 6.734442 3.056679 2.181227 1.102809 5.896121 4.555437 5.407617 6.332069 6.580476 5.298941 5.695035 7.122734 7.409391 7.476028 4.176039 2.515660 3.111417 1.788403 1.794811 0.000000 1.6767413 0.5643153 0.5475487 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 5460 NPrTT= 27328 LenC2= 5210 LenP2D= 17904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.88D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -577.167090522382 -577.279766813414 -0.112676291031 -577.386360355129 -0.106593541715 -576.553706189853 0.832654165276 -577.398254486280 -0.844548296427 -577.492215086548 -0.093960600268 -577.494393422773 -0.002178336225 -577.494592099254 -0.000198676481 -577.494624427700 -0.000032328447 -577.494625984345 -0.000001556644 -577.494609845867 0.000016138477 -577.494610156655 -0.000000310788 -577.494610037699 0.000000118956 -577.494610257944 -0.000000220245 -577.494610266511 -0.000000008567 -577.494610266821 -0.000000000310 -577.494610266860 -0.000000000039 -577.494610266851 0.000000000008 -577.494610267 18 5.752138324647e+02 -2.922726966342e+03 9.834200975883e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.84221445e-01 6.91467566e-01 1.24939725e-02 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 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005766583 -0.010448320 0.028276541 0.001147174 0.008365965 0.017674191 -0.002607291 -0.023565068 -0.068456885 0.002663567 -0.004814307 -0.005373665 -0.002990556 -0.003918600 -0.001619087 -0.005146394 0.005635856 0.001361795 -0.002371221 -0.007143477 -0.009541764 -0.003009525 0.009158090 -0.004657487 -0.005633650 0.000753340 -0.004889666 -0.010773509 0.017697438 0.055550664 0.004295982 0.009853358 0.000990769 0.003299713 -0.009861561 -0.002783881 0.001036204 0.003806323 -0.001058212 0.001615435 0.002377647 -0.000243535 0.002613406 -0.000514725 -0.000290471 -0.000078045 -0.003514683 -0.001445422 -0.001220074 -0.000738051 0.000692566 -0.002383997 0.000936805 0.003270962 -0.000431577 -0.000921592 -0.000524651 -0.000118449 0.000825123 0.000294693 -0.000112030 0.000323555 -0.000858784 -0.000177514 0.000069295 0.002583084 0.002487985 0.003405691 -0.002782545 0.002893668 0.000009601 -0.000889508 0.004729681 -0.001169762 -0.005601121 0.005330131 0.002085162 -0.002329855 0.000673604 0.001236133 0.004885227 -0.001499300 0.000070766 -0.002233952 0.068456885 0.011455674 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -577.503967103174 -577.504102356880 -0.000135253706 -577.504102358624 -0.000000001744 -577.504103451659 -0.000001093036 -577.503985448583 0.000118003077 -577.503984614800 0.000000833783 -577.503985870924 -0.000001256125 -577.503985917000 -0.000000046076 -577.503985937153 -0.000000020153 -577.503985937624 -0.000000000471 -577.503985937667 -0.000000000043 -577.503985937658 0.000000000009 -577.503985938 12 5.746640435248e+02 -2.899296962275e+03 9.720536278483e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -18.811752 -18.768322 -18.755902 -10.029951 -9.968793 -9.963418 -9.898958 -9.896169 -9.892188 -9.887894 -9.886634 -9.882213 -1.012580 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1.057204 1.074539 1.078588 1.082353 1.103750 1.118525 1.124631 1.138297 1.166990 1.189626 1.201204 1.236200 1.267661 1.311658 1.335004 1.397826 1.451956 1.691706 1.748869 1.799983 22.395061 22.481733 22.510689 22.606070 22.614515 22.622515 22.663903 22.676029 22.688252 41.503273 41.555678 41.574240 29.115913 29.116527 29.117548 15.956044 15.959630 15.959784 15.956827 15.956642 15.958238 15.956670 15.958539 15.958112 2.472555 2.779921 2.546906 1.435779 1.546323 1.515923 1.481035 1.598611 1.485145 1.421708 1.410969 1.529250 1.604032 1.095893 1.588791 1.176757 2.005521 1.195115 1.067671 1.249856 1.385633 1.389901 1.448520 1.408218 1.154250 1.281015 1.804876 1.381813 1.829309 1.272551 1.538092 1.649460 2.042097 2.202274 2.365775 2.336389 2.067478 1.618116 1.377684 1.171311 1.377596 1.129236 1.149672 1.238664 1.430609 1.313209 1.118937 1.238237 1.412455 1.270029 1.286539 1.377901 1.421839 1.462592 1.307860 1.499671 1.507611 1.279036 1.460348 1.694987 1.276750 1.313986 1.419324 1.592212 1.536644 1.461577 1.753766 1.263902 1.658313 1.542817 1.512519 1.382828 1.919297 1.735033 1.571854 2.036081 1.597107 2.344640 2.350027 2.779829 2.376541 2.310427 2.326617 2.368631 1.913604 2.711318 2.446983 1.867372 2.030521 1.949643 2.303528 2.291726 1.707769 2.596169 2.594799 2.656024 2.725696 2.686880 2.729078 2.978471 2.857052 2.849407 2.827108 3.013201 3.044801 2.988019 2.815893 3.008471 2.692131 2.763347 2.637200 2.605045 2.851604 2.599879 2.668367 2.696253 2.739180 2.772831 2.792500 2.828392 3.144640 2.749359 2.870666 3.055633 2.922862 5.042443 5.320496 5.184851 57.411123 57.405792 57.414022 57.384251 57.409739 57.409530 57.372590 57.376844 57.389113 105.849019 105.841625 105.841663 5.746640435248D+02 PT1643.300S Fri Dec 1 04:29:07 2017 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 O C C C C C C C C C H H H H H H H H H H H H H H H H -0.452544 -0.296660 -0.190430 0.213109 -0.484081 -0.487252 -0.420269 -0.401746 -0.386054 0.190347 -0.260981 -0.679282 0.227426 0.221687 0.211596 0.230509 0.198381 0.247624 0.214727 0.200148 0.204807 0.189290 0.351289 0.228568 0.219714 0.222912 0.231610 0.255556 0.00000 -9.96342 -9.89896 -9.89617 -9.89219 -9.88789 -9.88663 -9.88221 -1.01258 -0.93743 -0.92442 -0.74975 -0.70863 -0.67050 -0.66753 -0.60654 -0.55651 -0.54889 -0.51734 -0.48780 -0.46153 -0.43767 -0.42743 -0.41067 -0.40569 -0.39089 -0.38631 -0.36450 -0.35927 -0.34878 -0.34171 -0.33812 -0.33073 -0.32159 -0.30100 -0.29694 -0.29358 -0.27754 -0.27423 -0.26587 -0.25886 -0.23679 -0.21050 -0.05630 0.03385 0.07621 0.08034 0.09755 0.10232 0.11227 0.11556 0.12542 0.13052 0.13789 0.14938 0.15271 0.15681 0.16307 0.16737 0.17124 0.18364 0.18659 0.19070 0.19702 0.19831 0.20655 0.21441 0.22783 0.23124 0.24313 0.24544 0.25651 0.26281 0.27704 0.29362 0.29710 0.30411 0.31192 0.31495 0.32900 0.34906 0.35406 0.36810 0.38416 0.39028 0.41669 0.43510 0.43635 0.46321 0.47228 0.47636 0.49579 0.50791 0.51397 0.52431 0.54709 0.57990 0.61448 0.66157 0.67395 0.72138 0.75757 0.77625 0.81106 0.82613 0.84524 0.84868 0.87687 0.88687 0.90971 0.91907 0.96163 0.98367 1.00071 1.00562 1.01669 1.05720 1.07454 1.07859 1.08235 1.10375 1.11852 1.12463 1.13830 1.16699 1.18963 1.20120 1.23620 1.26766 1.31166 1.33500 1.39783 1.45196 1.69171 1.74887 1.79998 22.39506 22.48173 22.51069 22.60607 22.61451 22.62251 22.66390 22.67603 22.68825 41.50327 41.55568 41.57424 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 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 -18.81175 -18.76832 -18.75590 -10.02995 -9.96879 -9.96342 -9.89896 -9.89617 -9.89219 -9.88789 -9.88663 -9.88221 -1.01258 -0.93743 -0.92442 -0.74975 -0.70863 -0.67050 -0.66753 -0.60654 -0.55651 -0.54889 -0.51734 -0.48780 -0.46153 -0.43767 -0.42743 -0.41067 -0.40569 -0.39089 -0.38631 -0.36450 -0.35927 -0.34878 -0.34171 -0.33812 -0.33073 -0.32159 -0.30100 -0.29694 -0.29358 -0.27754 -0.27423 -0.26587 -0.25886 -0.23679 -0.21050 -0.05630 0.03385 0.07621 0.08034 0.09755 0.10232 0.11227 0.11556 0.12542 0.13052 0.13789 0.14938 0.15271 0.15681 0.16307 0.16737 0.17124 0.18364 0.18659 0.19070 0.19702 0.19831 0.20655 0.21441 0.22783 0.23124 0.24313 0.24544 0.25651 0.26281 0.27704 0.29362 0.29710 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13237 0.85938 0.94482 0.93668 1.15269 1.22183 1.05596 0.35541 0.44481 0.34961 1.13239 0.85931 0.94639 0.90240 1.00975 1.21060 1.19650 0.20694 0.42262 0.41488 1.13253 0.85914 0.97607 0.85572 1.27091 1.05270 1.05451 0.43330 0.35846 0.23109 1.17449 0.81383 0.74114 0.52811 0.86025 0.91257 0.72908 0.05402 0.03448 -0.02810 1.17427 0.81417 0.72336 0.64543 0.88134 0.88485 0.90159 0.14725 0.16032 0.13232 1.17430 0.81415 0.72420 0.64353 0.90197 0.86314 0.89424 0.16466 0.11579 0.16644 1.17428 0.81428 0.72088 0.63436 0.89712 0.87599 0.88849 0.15076 0.09503 0.16304 1.17429 0.81427 0.72221 0.63161 0.88091 0.89745 0.87892 0.11744 0.14265 0.13414 1.17430 0.81428 0.72283 0.63001 0.87952 0.85584 0.91717 0.14096 0.06257 0.18722 1.17470 0.81381 0.80820 0.27899 0.83440 0.72535 0.85774 0.06784 0.14580 0.08318 1.17445 0.81420 0.75138 0.60515 0.73364 0.93774 0.89983 0.05566 0.13723 0.15061 1.17423 0.81440 0.72786 0.67560 0.90109 0.88750 0.93051 0.17476 0.15625 0.21712 0.51081 0.26687 0.51253 0.26495 0.51319 0.27310 0.50982 0.26717 0.51497 0.28896 0.51162 0.24206 0.51355 0.27611 0.51435 0.28634 0.51498 0.28010 0.51331 0.30060 0.48145 0.17015 0.51025 0.25428 0.51596 0.25997 0.50675 0.27497 0.50856 0.26455 0.50812 0.24062 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 O C C C C C C C C C H H H H H H H H H H H H H H H H -0.453545 -0.301771 -0.224418 0.180106 -0.464899 -0.462436 -0.414206 -0.393874 -0.384706 0.209979 -0.259901 -0.659313 0.222322 0.222524 0.213716 0.223013 0.196077 0.246320 0.210348 0.199302 0.204914 0.186088 0.348396 0.235465 0.224072 0.218276 0.226889 0.251261 0.00000 5.78445790e-01 8.10020259e-01 -7.16832434e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4703 2.0589 -0.1822 2.5365 -60.5181 -72.5382 -79.2063 2.1347 0.4826 0.9179 10.2361 -1.7840 -8.4521 2.1347 0.4826 0.9179 32.5947 -43.8069 -12.8021 -1.1899 -8.6784 -5.5251 1.8419 -4.1153 -4.8476 -2.1460 -2018.1723 -477.6685 -497.2467 54.7746 -32.5515 31.4418 2.5951 18.3619 11.9111 -429.3054 -423.7222 -166.9560 -5.7535 -4.1069 12.6754 0 -577.5039859 5.416E-9 3.199E-5 7.6103028,-1.3263818,-6.283921,1.587071,0.3587857,0.6824524 C01 [X(C9H16O3)] 0.5784458 0.8100203 -0.0716832 @ 0.000013014 0.000026739 -0.000038517 0.000008021 0.000026803 -0.000037821 0.000021455 0.000007334 0.000016394 0.000122902 -0.000050756 -0.000116430 -0.000002396 0.000029730 0.000048804 -0.000010952 0.000049183 0.000032735 0.000014304 0.000002566 0.000008792 -0.000004147 0.000007291 0.000004048 -0.000023243 0.000010221 -0.000000128 -0.000136111 -0.000024889 0.000112809 0.000017632 -0.000007050 -0.000021514 -0.000004804 -0.000052124 -0.000027369 0.000010555 -0.000004375 0.000000280 -0.000007251 -0.000006463 -0.000000505 -0.000010070 -0.000016228 -0.000007094 0.000005784 -0.000003043 -0.000008168 -0.000006000 0.000001998 0.000007703 -0.000005492 -0.000001621 0.000003679 -0.000011673 -0.000011611 0.000001912 -0.000001356 -0.000003100 -0.000020726 0.000003132 -0.000012097 0.000002133 0.000012047 0.000000708 -0.000011914 -0.000005012 -0.000003996 0.000024615 -0.000012233 -0.000016851 0.000009263 0.000008323 -0.000001277 0.000009827 -0.000003145 0.000014150 0.000018567 -0.000002030 0.000010027 -0.000017162 0.000008748 0.000028732 0.000005786 156.09449999999998 AuxInfo=1/0/N:12,11,9,7,8,5,6,10,4,3,1,2/E:(4,5)(6,7)/CRV:8.3,10.1/rA:28OOO1CCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s4;s2;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000222089 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:12,11,9,7,8,5,6,10,4,3,1,2/E:(4,5)(6,7)/CRV:8.3,10.1/rA:28OOO1CCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s4;s2;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19818.inp" -scrdir="/scratch/" chk=000222089-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000222089 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 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000259 0.000070 0.115274 0.032569 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.479647e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 775.0752819166 152 352 152 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 156.09449999999998 AuxInfo=1/0/N:12,11,9,7,8,5,6,10,4,3,1,2/E:(4,5)(6,7)/CRV:8.3,10.1/rA:28OOO1CCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s4;s2;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.700032 0.000000 3.546804 2.332874 0.000000 1.479600 2.407677 2.514036 0.000000 2.410254 3.757598 2.945971 1.542155 0.000000 2.486945 3.034713 3.458338 1.556169 2.554415 0.000000 3.818520 4.548006 3.170276 2.584023 1.548149 2.979098 0.000000 3.865846 3.937881 3.610632 2.584491 2.989958 1.547196 2.549989 0.000000 4.290146 4.906262 3.981835 3.014062 2.565449 2.543723 1.546974 1.546906 0.000000 2.452106 1.404800 1.249579 1.545943 2.559871 2.535571 3.218264 3.165541 3.801462 0.000000 4.110766 1.496476 2.778760 3.811598 5.007001 4.412376 5.631839 5.067847 6.056432 2.474508 0.000000 4.508711 2.488700 3.371288 4.521365 5.505376 5.475126 6.317551 6.249989 7.028582 3.242156 1.530697 0.000000 2.492671 4.486942 4.019222 2.131074 1.107231 2.829380 2.191108 3.422446 2.868581 3.469070 5.845618 6.314089 0.000000 2.696265 3.927049 2.871209 2.173677 1.104794 3.506068 2.195023 3.979696 3.522842 2.728896 5.000904 5.199210 1.780545 0.000000 2.791154 2.677351 3.746857 2.192716 3.509975 1.106979 3.994040 2.202938 3.514855 2.712043 3.959086 5.159038 3.822024 4.339128 0.000000 2.596632 3.904648 4.419384 2.144737 2.804440 1.107983 3.352753 2.182931 2.795622 3.458559 5.350862 6.313478 2.626692 3.813216 1.786447 0.000000 4.570053 5.563902 4.053744 3.520947 2.174721 3.967789 1.106986 3.509714 2.189072 4.209395 6.625535 7.185417 2.484516 2.536781 5.026470 4.149739 0.000000 4.245948 4.340092 2.517193 2.903318 2.178249 3.420238 1.105409 2.843075 2.181655 2.966976 5.178499 5.850426 3.094545 2.484969 4.267190 4.062892 1.779648 0.000000 4.271074 3.634760 3.055018 2.882656 3.394521 2.193666 2.830765 1.108874 2.182473 2.881075 4.501096 5.750053 4.092669 4.198152 2.540121 3.104450 3.846951 2.675540 0.000000 4.652498 4.701942 4.632043 3.531274 3.997621 2.179028 3.514055 1.106786 2.194873 4.138992 5.789032 7.078735 4.256795 5.032104 2.524546 2.509774 4.356264 3.852026 1.777849 0.000000 5.362331 5.704906 4.535632 4.024989 3.521199 3.507310 2.188420 2.190698 1.106994 4.583661 6.709550 7.729596 3.876134 4.358647 4.364647 3.810471 2.540694 2.492355 2.502916 2.540196 0.000000 4.416248 5.534857 4.872316 3.406684 2.857707 2.811089 2.185951 2.178400 1.110075 4.513370 6.814484 7.749849 2.716298 3.872618 3.820094 2.606371 2.495052 3.095543 3.092793 2.501522 1.781327 0.000000 0.993525 2.228974 3.731884 2.014386 3.271841 2.717297 4.566684 4.179659 4.896447 2.530759 3.582148 4.033795 3.449920 3.544914 2.609036 2.948368 5.416203 4.868270 4.466996 4.866667 5.937430 5.089316 0.000000 4.707471 2.119854 2.445908 4.073357 5.099717 4.586331 5.428324 4.901108 5.835207 2.589529 1.104200 2.190188 6.055068 5.110234 4.236399 5.628829 6.410775 4.796626 4.134897 5.626809 6.329249 6.720238 4.337206 0.000000 4.617052 2.057450 3.760314 4.439118 5.787840 4.755609 6.418270 5.465191 6.639905 3.293387 1.101713 2.199340 6.540396 5.902835 4.064633 5.643230 7.459134 6.033314 4.927151 6.018384 7.291856 7.345302 3.908900 1.809757 0.000000 5.608561 3.443523 4.173524 5.572684 6.539489 6.450242 7.250633 7.125599 7.944009 4.216309 2.169280 1.105843 7.386264 6.210041 6.066946 7.331118 8.113793 6.685548 6.520076 7.914599 8.570678 8.722305 5.097796 2.552089 2.542882 0.000000 4.276628 2.727109 4.056903 4.646508 5.693909 5.623924 6.720263 6.625532 7.418702 3.644829 2.185004 1.103641 6.350819 5.383241 5.261189 6.319464 7.570095 6.412344 6.284161 7.425295 8.226885 8.015487 3.691341 3.108339 2.553582 1.790223 0.000000 4.416372 2.791947 2.913960 4.335098 5.038475 5.503448 5.819161 6.185303 6.734442 3.056679 2.181228 1.102810 5.896122 4.555436 5.407617 6.332069 6.580475 5.298941 5.695035 7.122734 7.409392 7.476028 4.176039 2.515661 3.111417 1.788403 1.794811 0.000000 C9H16O3 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 0 156.09449999999998 AuxInfo=1/0/N:12,11,9,7,8,5,6,10,4,3,1,2/E:(4,5)(6,7)/CRV:8.3,10.1/rA:28OOO1CCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s4;s2;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6767410 0.5643153 0.5475487 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= 5460 NPrTT= 27328 LenC2= 5210 LenP2D= 17904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.88D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -577.180765721398 -577.284764049568 -0.103998328170 -577.348744975202 -0.063980925634 -576.770203257164 0.578541718038 -577.453709490369 -0.683506233205 -577.490870650667 -0.037161160298 -577.503226669174 -0.012356018507 -577.503977092234 -0.000750423060 -577.504002378359 -0.000025286125 -577.504004216014 -0.000001837655 -577.504045398023 -0.000041182009 -577.504045791259 -0.000000393236 -577.504045715037 0.000000076222 -577.504045814066 -0.000000099029 -577.504045823184 -0.000000009118 -577.504045823636 -0.000000000452 -577.504045823662 -0.000000000025 -577.504045823668 -0.000000000007 -577.504045824 18 5.746638175051e+02 -2.899296627796e+03 9.720534825504e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 402653184 MDV= 334952181 LenX= 334952181 LenY= 334928636 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= 11628 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409927. 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= 11628 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= 5.67D-15 1.15D-09 XBig12= 1.06D+02 2.90D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.67D-15 1.15D-09 XBig12= 4.63D+01 1.40D+00. 84 vectors produced by pass 2 Test12= 5.67D-15 1.15D-09 XBig12= 1.67D-01 3.15D-02. 84 vectors produced by pass 3 Test12= 5.67D-15 1.15D-09 XBig12= 4.14D-05 5.43D-04. 40 vectors produced by pass 4 Test12= 5.67D-15 1.15D-09 XBig12= 1.57D-09 4.10D-06. 3 vectors produced by pass 5 Test12= 5.67D-15 1.15D-09 XBig12= 8.76D-14 2.84D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 379 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.316 -2.835 94.504 -3.859 2.214 93.475 169.016 -4.743 176.591 -11.863 14.349 153.215 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1093.100S Fri Dec 1 04:33:46 2017 -18.81176 -18.76832 -18.75590 -10.02996 -9.96879 -9.96342 -9.89896 -9.89618 -9.89219 -9.88790 -9.88664 -9.88222 -1.01258 -0.93743 -0.92442 -0.74976 -0.70863 -0.67050 -0.66753 -0.60654 -0.55651 -0.54889 -0.51734 -0.48780 -0.46153 -0.43769 -0.42743 -0.41068 -0.40570 -0.39090 -0.38631 -0.36451 -0.35927 -0.34878 -0.34171 -0.33812 -0.33074 -0.32158 -0.30100 -0.29694 -0.29358 -0.27754 -0.27423 -0.26587 -0.25886 -0.23679 -0.21050 -0.05630 0.03385 0.07621 0.08034 0.09755 0.10231 0.11226 0.11556 0.12542 0.13052 0.13789 0.14938 0.15271 0.15681 0.16307 0.16737 0.17124 0.18363 0.18659 0.19070 0.19702 0.19830 0.20654 0.21442 0.22783 0.23124 0.24312 0.24543 0.25651 0.26280 0.27703 0.29361 0.29710 0.30410 0.31192 0.31495 0.32900 0.34906 0.35406 0.36808 0.38415 0.39027 0.41669 0.43509 0.43634 0.46319 0.47228 0.47634 0.49578 0.50789 0.51394 0.52431 0.54706 0.57989 0.61447 0.66157 0.67395 0.72138 0.75756 0.77623 0.81105 0.82612 0.84522 0.84864 0.87686 0.88686 0.90970 0.91906 0.96163 0.98367 1.00071 1.00562 1.01668 1.05720 1.07454 1.07859 1.08235 1.10376 1.11852 1.12463 1.13829 1.16698 1.18962 1.20120 1.23620 1.26767 1.31166 1.33500 1.39783 1.45196 1.69169 1.74886 1.79998 22.39506 22.48173 22.51068 22.60607 22.61451 22.62251 22.66390 22.67603 22.68825 41.50327 41.55568 41.57424 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 O C C C C C C C C C H H H H H H H H H H H H H H H H -0.453554 -0.301707 -0.224379 0.180134 -0.464841 -0.462563 -0.414282 -0.393925 -0.384581 0.209864 -0.259937 -0.659287 0.222306 0.222526 0.213743 0.223060 0.196080 0.246333 0.210366 0.199318 0.204893 0.186054 0.348399 0.235475 0.224090 0.218269 0.226885 0.251261 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 O C C C C C C C C C -0.105155 -0.301707 -0.224379 0.180134 -0.020009 -0.025761 0.028131 0.015759 0.006366 0.209864 0.199627 0.037129 0.00000 -5.55271748e-01 -1.07634573e-01 8.22176476e-01 1.22315587e+02 -2.83469537e+00 9.45038782e+01 -3.85852790e+00 2.21365535e+00 9.34750957e+01 -17.0949 -8.1521 -0.0004 -0.0001 0.0004 11.4358 26.8320 55.0890 74.6629 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5529 55.0451 74.6099 114.3006 141.4715 197.6470 234.5696 241.8268 282.9809 318.4111 321.8680 353.8830 382.0850 407.8267 421.8267 442.7278 481.8563 544.0033 566.6359 717.1565 729.5189 780.0828 788.9149 816.0913 835.6311 849.3511 906.7799 910.8532 935.0519 947.6058 1010.9093 1033.8209 1047.6417 1069.2137 1086.6921 1096.6184 1102.3918 1141.1498 1151.1476 1161.8804 1174.5865 1253.7615 1256.7413 1274.6719 1279.3706 1312.7214 1328.2355 1337.5774 1339.6855 1345.4433 1355.0506 1373.9961 1392.6491 1456.8998 1457.7405 1462.6679 1464.0679 1465.5271 1473.1076 1478.6537 1483.8631 1641.5900 2966.3517 2976.7116 2985.9847 2993.1896 2993.7120 3000.3547 3029.8952 3031.8402 3036.4379 3050.4159 3054.7393 3069.7587 3088.9831 3093.5141 3119.4975 3532.2700 4.3055 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