Gaussian 09 GINC-KIMIK2029 CBGUSER 000266846 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.16879999999986 0 1 AuxInfo=1/0/N:19,20,17,18,9,10,15,16,7,8,5,6,13,14,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s1s7;s2s8;s3s11;s4s12;s9s13;s10s14;s1;s2;s3;s4;s7;s8;s9;s10;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12167.inp" -scrdir="/scratch/" chk=000266846.chk nprocshared=4 mem=7GB #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 000266846 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 11 17 12 18 13 19 14 20 6 7 9 8 10 11 21 12 22 15 23 16 24 13 14 15 16 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.3892 1.455 1.3892 1.455 1.3898 1.4551 1.3898 1.4551 1.4798 1.403 1.4048 1.403 1.4048 1.3985 1.0899 1.3985 1.0899 1.3959 1.0897 1.3959 1.0897 1.4132 1.4132 1.4 1.4 1.0896 1.0896 1.0934 1.0962 1.095 1.0934 1.0961 1.095 1.0933 1.096 1.095 1.095 1.0933 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 11 12 13 14 6 6 7 5 5 8 5 5 11 6 6 12 5 5 15 6 6 16 1 1 7 2 2 8 3 3 11 4 4 12 9 9 13 10 10 14 1 1 1 27 27 28 2 2 2 30 30 31 3 3 3 33 33 34 4 4 4 36 36 37 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 18 19 20 7 9 9 8 10 10 11 21 21 12 22 22 15 23 23 16 24 24 7 13 13 8 14 14 11 15 15 12 16 16 13 25 25 14 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 114.0377 114.0372 113.819 113.8192 119.8605 120.0117 120.1261 119.8605 120.0118 120.126 119.4825 121.182 119.3342 119.4825 121.182 119.3342 120.5167 119.7776 119.7057 120.5168 119.7775 119.7057 116.523 123.0785 120.2381 116.5229 123.0785 120.2383 122.9908 116.8383 120.0151 122.9909 116.8384 120.015 119.5984 121.205 119.1966 119.5984 121.205 119.1966 109.0581 110.8531 102.1779 111.2675 111.3721 111.745 109.0579 110.8528 102.1778 111.2676 111.3723 111.7452 109.1577 110.741 102.1968 111.2787 111.3665 111.7343 102.1969 109.1578 110.7412 111.3664 111.7342 111.2786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 11 11 11 18 18 12 12 12 19 19 13 13 13 20 20 14 14 14 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 21 21 6 6 22 22 5 5 23 23 6 6 24 24 1 1 7 7 2 2 8 8 3 3 11 11 4 4 12 12 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 17 17 17 12 12 18 18 18 13 13 19 19 19 14 14 20 20 20 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 13 27 28 29 8 14 30 31 32 11 15 33 34 35 12 16 36 37 38 8 10 8 10 11 21 11 21 15 23 15 23 12 22 12 22 16 24 16 24 1 13 1 13 2 14 2 14 13 25 13 25 14 26 14 26 3 15 3 15 4 16 4 16 9 25 9 25 10 26 10 26 -120.7283 63.8729 68.9969 -53.8402 -173.0347 -120.7293 63.8714 68.9976 -53.8393 -173.0339 65.657 -118.8861 68.3044 -54.5403 -173.6814 65.6584 -118.885 -173.6817 68.3041 -54.5407 55.6181 -123.8983 -123.8985 56.585 179.7369 0.1629 -0.747 179.679 -179.1567 0.8514 1.328 -178.6639 179.737 0.1629 -0.7471 179.6788 -179.1569 0.8514 1.328 -178.6638 -176.2012 -0.6635 3.3808 178.9184 -176.2015 -0.6634 3.3806 178.9186 -0.4746 179.6264 179.5173 -0.3817 -0.4744 179.6265 179.5173 -0.3818 -7.9326 176.7492 176.833 1.5149 -7.9324 176.7497 176.8328 1.5149 -176.5376 3.3634 -0.938 178.963 -176.5376 3.3636 -0.9382 178.9629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10294 LenP2D= 32814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.48D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00454 0.00647 0.00963 0.00965 0.00983 0.01380 0.01719 0.01729 0.01827 0.01834 0.01949 0.01966 0.01991 0.02001 0.02047 0.02052 0.02070 0.02077 0.02086 0.02093 0.02104 0.02105 0.02119 0.02119 0.02212 0.02615 0.03679 0.10041 0.10045 0.10052 0.10128 0.10584 0.10592 0.10610 0.10668 0.15662 0.15970 0.15996 0.15997 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16070 0.16148 0.16183 0.16350 0.17817 0.22364 0.22390 0.22583 0.23025 0.23472 0.24592 0.24599 0.24966 0.24979 0.24986 0.24998 0.25000 0.25002 0.25302 0.26009 0.31804 0.33935 0.34111 0.34126 0.34149 0.34242 0.34245 0.34247 0.34271 0.34301 0.34426 0.34434 0.34439 0.34766 0.34819 0.34843 0.34855 0.34864 0.34900 0.35291 0.37589 0.37603 0.37779 0.39106 0.40989 0.41458 0.41673 0.42273 0.44185 0.44301 0.45232 0.45262 0.45423 0.45526 0.45842 0.46122 0.47359 0.47451 0.47945 0.52517 RFO step: Lambda=-2.94149466D-07. 1 2 3 0.00175041 0.00000330 0.00000000 0.00000137 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.67659 2.80036 2.67659 2.80036 2.67267 2.80201 2.67267 2.80201 2.81750 2.68476 2.68885 2.68476 2.68885 2.66105 2.06891 2.66105 2.06891 2.66325 2.06925 2.66325 2.06925 2.69312 2.69312 2.66699 2.66699 2.06878 2.06878 2.09105 2.08826 2.07996 2.09105 2.08826 2.07996 2.09090 2.08763 2.07993 2.07993 2.09090 2.08763 1.99624 1.99624 2.00154 2.00155 2.11278 2.11386 2.05649 2.11278 2.11386 2.05649 2.12012 2.11496 2.04793 2.12012 2.11496 2.04793 2.11207 2.09106 2.07988 2.11207 2.09106 2.07988 2.05999 2.12802 2.09411 2.05999 2.12803 2.09411 2.13692 2.06916 2.07615 2.13692 2.06916 2.07615 2.10620 2.11549 2.06150 2.10620 2.11548 2.06150 1.92031 1.93803 1.84028 1.91568 1.91839 1.93004 1.92031 1.93804 1.84028 1.91568 1.91839 1.93004 1.91914 1.93724 1.83948 1.91623 1.91870 1.93188 1.83948 1.91914 1.93724 1.91870 1.93188 1.91623 -2.04601 1.14521 1.11288 -1.01153 -3.10250 -2.04597 1.14524 1.11288 -1.01153 -3.10251 1.11201 -2.07700 1.12393 -0.99985 -3.09213 1.11205 -2.07695 -3.09213 1.12393 -0.99985 0.52277 -2.60707 -2.60707 0.54628 -3.14005 0.02193 -0.00984 -3.13104 -3.12263 0.03991 0.03035 -3.09030 -3.14005 0.02192 -0.00984 -3.13105 -3.12263 0.03991 0.03035 -3.09030 -3.12446 -0.03149 -0.00250 3.09046 -3.12448 -0.03150 -0.00251 3.09046 -0.00936 3.13194 3.11142 -0.03047 -0.00936 3.13193 3.11142 -0.03047 -0.04590 -3.13989 -3.13691 0.05228 -0.04587 -3.13987 -3.13689 0.05229 -3.12809 0.01379 -0.03223 3.10964 -3.12810 0.01378 -0.03224 3.10964 0.00013 -0.00002 0.00013 -0.00002 -0.00001 -0.00005 -0.00001 -0.00005 0.00002 -0.00004 0.00001 -0.00004 0.00001 -0.00005 0.00001 -0.00005 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00006 0.00006 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00009 -0.00009 0.00001 0.00000 -0.00001 -0.00006 0.00006 -0.00001 -0.00006 0.00006 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00007 -0.00003 -0.00003 0.00007 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00004 0.00002 0.00002 -0.00004 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00011 -0.00017 0.00011 -0.00017 -0.00033 -0.00010 -0.00033 -0.00009 -0.00005 -0.00013 0.00003 -0.00013 0.00003 0.00004 0.00011 0.00004 0.00011 0.00001 0.00007 0.00001 0.00007 0.00014 0.00014 0.00009 0.00009 0.00007 0.00007 0.00017 0.00015 0.00001 0.00017 0.00015 0.00001 0.00017 0.00008 0.00000 0.00000 0.00017 0.00008 -0.00036 -0.00035 0.00036 0.00037 -0.00002 -0.00011 0.00013 -0.00002 -0.00011 0.00013 -0.00010 0.00008 0.00002 -0.00010 0.00008 0.00002 -0.00006 0.00001 0.00005 -0.00006 0.00001 0.00005 0.00010 -0.00017 0.00007 0.00010 -0.00016 0.00007 0.00021 -0.00013 -0.00010 0.00021 -0.00013 -0.00010 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00006 -0.00002 0.00005 -0.00018 0.00009 0.00000 0.00006 -0.00002 0.00005 -0.00018 0.00009 0.00000 -0.00016 0.00008 -0.00007 -0.00012 0.00007 0.00021 -0.00007 -0.00016 0.00008 0.00007 0.00021 -0.00012 0.00102 0.00093 -0.00137 -0.00117 -0.00120 0.00104 0.00095 -0.00137 -0.00117 -0.00120 -0.00120 -0.00152 0.00132 0.00153 0.00128 -0.00119 -0.00150 0.00128 0.00132 0.00153 0.00119 0.00140 0.00140 0.00161 0.00002 -0.00039 -0.00019 -0.00059 0.00016 -0.00047 0.00036 -0.00026 0.00002 -0.00039 -0.00019 -0.00060 0.00016 -0.00047 0.00037 -0.00026 -0.00040 -0.00032 0.00000 0.00008 -0.00041 -0.00032 -0.00001 0.00008 -0.00004 -0.00011 0.00059 0.00052 -0.00004 -0.00011 0.00059 0.00051 0.00041 0.00073 0.00032 0.00064 0.00042 0.00074 0.00033 0.00065 -0.00016 -0.00009 -0.00046 -0.00039 -0.00017 -0.00010 -0.00047 -0.00039 0.00026 0.00001 0.00026 0.00000 -0.00005 -0.00006 -0.00006 -0.00007 0.00012 -0.00001 0.00000 0.00000 0.00000 -0.00013 -0.00007 -0.00013 -0.00007 -0.00003 -0.00006 -0.00003 -0.00006 0.00003 0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00007 -0.00004 -0.00001 -0.00006 -0.00004 -0.00001 -0.00005 -0.00007 -0.00004 -0.00004 -0.00005 -0.00007 -0.00026 -0.00028 0.00014 0.00013 0.00004 -0.00011 0.00007 0.00004 -0.00011 0.00007 -0.00004 -0.00018 0.00022 -0.00004 -0.00018 0.00022 -0.00004 -0.00022 0.00026 -0.00004 -0.00022 0.00026 0.00007 -0.00007 0.00002 0.00009 -0.00010 0.00003 0.00015 -0.00015 0.00002 0.00012 -0.00013 0.00002 0.00000 0.00014 -0.00013 -0.00001 0.00014 -0.00013 0.00017 0.00009 -0.00001 -0.00006 -0.00009 -0.00009 0.00017 0.00008 -0.00001 -0.00005 -0.00009 -0.00009 0.00009 0.00001 -0.00001 0.00009 -0.00010 -0.00009 -0.00001 0.00010 0.00000 -0.00010 -0.00009 0.00010 0.00142 0.00098 -0.00068 -0.00078 -0.00072 0.00124 0.00084 -0.00070 -0.00080 -0.00073 -0.00175 -0.00129 0.00147 0.00129 0.00140 -0.00191 -0.00148 0.00138 0.00145 0.00127 0.00054 0.00018 0.00019 -0.00017 -0.00004 0.00007 0.00029 0.00040 -0.00001 0.00055 -0.00035 0.00021 -0.00005 0.00009 0.00029 0.00044 -0.00001 0.00056 -0.00036 0.00021 -0.00033 0.00010 -0.00044 -0.00001 -0.00025 0.00014 -0.00040 0.00000 0.00000 0.00028 -0.00056 -0.00028 -0.00001 0.00031 -0.00058 -0.00026 0.00046 0.00000 0.00000 -0.00045 0.00033 -0.00009 -0.00008 -0.00051 -0.00004 -0.00031 0.00041 0.00013 0.00003 -0.00028 0.00045 0.00014 0.00037 -0.00016 0.00037 -0.00017 -0.00038 -0.00016 -0.00038 -0.00017 0.00007 -0.00014 0.00003 -0.00014 0.00003 -0.00009 0.00005 -0.00009 0.00005 -0.00003 0.00001 -0.00003 0.00001 0.00016 0.00015 0.00007 0.00007 0.00003 0.00003 0.00010 0.00011 -0.00001 0.00010 0.00011 -0.00001 0.00012 0.00000 -0.00004 -0.00004 0.00012 0.00000 -0.00061 -0.00063 0.00051 0.00049 0.00002 -0.00022 0.00020 0.00002 -0.00022 0.00020 -0.00014 -0.00010 0.00024 -0.00014 -0.00010 0.00024 -0.00010 -0.00021 0.00031 -0.00010 -0.00021 0.00031 0.00017 -0.00024 0.00009 0.00019 -0.00026 0.00009 0.00036 -0.00027 -0.00008 0.00033 -0.00025 -0.00007 0.00002 0.00011 -0.00012 0.00001 0.00011 -0.00012 0.00022 0.00007 0.00004 -0.00024 0.00000 -0.00008 0.00023 0.00006 0.00004 -0.00023 0.00000 -0.00009 -0.00007 0.00009 -0.00008 -0.00003 -0.00003 0.00012 -0.00008 -0.00006 0.00008 -0.00003 0.00012 -0.00003 0.00244 0.00191 -0.00205 -0.00195 -0.00191 0.00229 0.00179 -0.00207 -0.00197 -0.00192 -0.00296 -0.00282 0.00279 0.00282 0.00268 -0.00310 -0.00298 0.00266 0.00278 0.00280 0.00173 0.00158 0.00160 0.00145 -0.00002 -0.00032 0.00011 -0.00019 0.00015 0.00008 0.00002 -0.00005 -0.00003 -0.00030 0.00011 -0.00016 0.00015 0.00009 0.00001 -0.00005 -0.00073 -0.00021 -0.00044 0.00007 -0.00066 -0.00018 -0.00041 0.00007 -0.00004 0.00017 0.00003 0.00024 -0.00004 0.00020 0.00001 0.00025 0.00086 0.00073 0.00032 0.00018 0.00076 0.00065 0.00024 0.00014 -0.00020 -0.00041 -0.00006 -0.00026 -0.00014 -0.00038 -0.00002 -0.00026 2.67696 2.80019 2.67696 2.80019 2.67229 2.80185 2.67228 2.80185 2.81757 2.68463 2.68888 2.68463 2.68888 2.66096 2.06896 2.66096 2.06896 2.66323 2.06926 2.66323 2.06926 2.69328 2.69327 2.66706 2.66706 2.06881 2.06881 2.09115 2.08837 2.07995 2.09115 2.08837 2.07995 2.09101 2.08763 2.07989 2.07989 2.09101 2.08764 1.99562 1.99561 2.00205 2.00204 2.11280 2.11364 2.05669 2.11280 2.11364 2.05669 2.11999 2.11486 2.04818 2.11998 2.11486 2.04818 2.11197 2.09085 2.08019 2.11197 2.09085 2.08019 2.06016 2.12778 2.09420 2.06018 2.12776 2.09420 2.13727 2.06889 2.07608 2.13725 2.06890 2.07608 2.10622 2.11559 2.06137 2.10622 2.11560 2.06137 1.92053 1.93810 1.84032 1.91545 1.91839 1.92995 1.92053 1.93810 1.84032 1.91545 1.91839 1.92995 1.91908 1.93733 1.83940 1.91620 1.91867 1.93200 1.83940 1.91908 1.93733 1.91867 1.93200 1.91620 -2.04357 1.14712 1.11083 -1.01348 -3.10442 -2.04368 1.14703 1.11081 -1.01350 -3.10443 1.10905 -2.07982 1.12672 -0.99703 -3.08945 1.10895 -2.07994 -3.08946 1.12671 -0.99705 0.52450 -2.60549 -2.60547 0.54772 -3.14007 0.02161 -0.00973 -3.13123 -3.12248 0.03999 0.03037 -3.09035 -3.14008 0.02162 -0.00973 -3.13121 -3.12248 0.04000 0.03036 -3.09035 -3.12518 -0.03171 -0.00295 3.09053 -3.12514 -0.03168 -0.00292 3.09053 -0.00940 3.13211 3.11144 -0.03023 -0.00940 3.13213 3.11143 -0.03022 -0.04503 -3.13916 -3.13659 0.05246 -0.04511 -3.13922 -3.13665 0.05243 -3.12829 0.01338 -0.03229 3.10938 -3.12825 0.01340 -0.03226 3.10939 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000027 0.007085 0.001751 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.114929e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 11 17 12 18 13 19 14 20 6 7 9 8 10 11 21 12 22 15 23 16 24 13 14 15 16 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.4164 1.4819 1.4164 1.4819 1.4143 1.4828 1.4143 1.4828 1.491 1.4207 1.4229 1.4207 1.4229 1.4082 1.0948 1.4082 1.0948 1.4093 1.095 1.4093 1.095 1.4251 1.4251 1.4113 1.4113 1.0948 1.0948 1.1065 1.1051 1.1007 1.1065 1.1051 1.1007 1.1065 1.1047 1.1007 1.1007 1.1065 1.1047 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 11 12 13 14 6 6 7 5 5 8 5 5 11 6 6 12 5 5 15 6 6 16 1 1 7 2 2 8 3 3 11 4 4 12 9 9 13 10 10 14 1 1 1 27 27 28 2 2 2 30 30 31 3 3 3 33 33 34 4 4 4 36 36 37 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 18 19 20 7 9 9 8 10 10 11 21 21 12 22 22 15 23 23 16 24 24 7 13 13 8 14 14 11 15 15 12 16 16 13 25 25 14 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 114.3759 114.3761 114.6799 114.6801 121.0535 121.1152 117.828 121.0535 121.1152 117.828 121.4741 121.1781 117.338 121.4741 121.1781 117.338 121.0125 119.8086 119.1682 121.0125 119.8086 119.1682 118.0289 121.9266 119.9835 118.0286 121.927 119.9834 122.4363 118.5543 118.9549 122.4366 118.554 118.9548 120.6766 121.2084 118.115 120.6767 121.2084 118.115 110.0255 111.0412 105.44 109.7605 109.9155 110.5831 110.0255 111.0413 105.44 109.7605 109.9154 110.5831 109.9587 110.9958 105.3945 109.7918 109.9334 110.6886 105.3945 109.9587 110.996 109.9333 110.6886 109.7917 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 11 11 11 18 18 12 12 12 19 19 13 13 13 20 20 14 14 14 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 21 21 6 6 22 22 5 5 23 23 6 6 24 24 1 1 7 7 2 2 8 8 3 3 11 11 4 4 12 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 11 11 17 17 17 12 12 18 18 18 13 13 19 19 19 14 14 20 20 20 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 13 27 28 29 8 14 30 31 32 11 15 33 34 35 12 16 36 37 38 8 10 8 10 11 21 11 21 15 23 15 23 12 22 12 22 16 24 16 24 1 13 1 13 2 14 2 14 13 25 13 25 14 26 14 26 3 15 3 15 4 16 4 16 9 25 9 25 10 26 10 -117.2278 65.6156 63.7633 -57.9563 -177.7604 -117.2254 65.6176 63.7633 -57.9563 -177.7605 63.7134 -119.0034 64.3963 -57.2874 -177.1661 63.7156 -119.0007 -177.1658 64.3967 -57.2869 29.9527 -149.3739 -149.3741 31.2994 -179.9118 1.2564 -0.5636 -179.3953 -178.9134 2.2867 1.7388 -177.0611 -179.9116 1.2562 -0.5636 -179.3958 -178.9134 2.2865 1.739 -177.0611 -179.0183 -1.8045 -0.1434 177.0704 -179.0193 -1.805 -0.144 177.0703 -0.5364 179.447 178.271 -1.7456 -0.5364 179.4465 178.2713 -1.7458 -2.6297 -179.9024 -179.7319 2.9954 -2.628 -179.9011 -179.7307 2.9962 -179.2262 0.7899 -1.8467 178.1695 -179.2272 0.7894 -1.8472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:19,20,17,18,9,10,15,16,7,8,5,6,13,14,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s1s7;s2s8;s3s11;s4s12;s9s13;s10s14;s1;s2;s3;s4;s7;s8;s9;s10;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.345646 0.000000 2.932558 8.748150 0.000000 8.748155 2.932558 9.854721 0.000000 3.661563 4.864362 4.188156 5.667590 0.000000 4.864367 3.661559 5.667588 4.188158 1.479750 0.000000 2.370904 5.321893 3.727238 6.486322 1.402959 2.495039 0.000000 5.321900 2.370899 6.486322 3.727239 2.495039 1.402959 3.092684 0.000000 4.183066 5.889312 3.660179 6.480328 1.404818 2.498537 2.433149 3.593164 0.000000 5.889316 4.183061 6.480326 3.660180 2.498538 1.404818 3.593165 2.433148 3.106984 0.000000 1.389243 6.634640 2.463179 7.861799 2.419828 3.775100 1.398549 4.423631 2.796396 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3.931184 6.792760 5.631327 6.874471 4.316276 8.089756 6.065923 8.183949 3.330564 9.294298 4.068103 9.233955 5.416677 9.263735 1.100667 11.193503 3.966365 6.097718 4.290965 8.324366 7.137657 10.223076 6.130767 8.685192 10.139812 9.678243 1.807102 1.813241 0.000000 3.757036 9.790492 2.131393 10.624144 5.107728 6.491549 4.619918 7.468065 4.617532 7.105710 3.516210 8.781718 2.754145 9.248987 3.493781 8.479659 4.440864 10.504890 1.106454 11.578906 5.368474 7.382498 5.402157 6.669068 3.581365 9.097236 5.340376 3.996499 4.916477 9.913963 10.975448 11.333582 0.000000 2.408654 9.284789 2.143086 10.596459 5.064798 6.450906 4.122047 7.128116 4.986889 7.369732 2.838867 8.487313 2.716479 9.211906 3.983426 8.697132 2.943179 9.967575 1.104727 11.469648 4.617240 6.788207 5.977592 7.194987 4.422842 9.478190 3.977437 2.697491 3.202103 9.321976 10.591994 10.674160 1.808986 0.000000 3.912193 10.670843 2.067965 11.823417 6.107361 7.576398 5.418080 8.405997 5.631421 8.374715 4.066426 9.788536 3.331252 10.418025 4.337860 9.764314 3.973688 11.477531 1.100651 12.644740 6.107442 8.129897 6.470005 8.037544 4.337714 10.467161 4.931872 3.228028 4.290258 10.911710 12.068168 12.204117 1.807221 1.814109 0.000000 10.670868 3.912250 11.823410 2.067966 7.576396 6.107360 8.406007 5.418093 8.374700 5.631409 9.788544 4.066448 10.418021 3.331255 9.764301 4.337847 11.477594 3.973833 12.644744 1.100651 8.129918 6.107463 8.037519 6.469985 10.467141 4.337688 10.911803 12.068221 12.204185 4.932025 3.228212 4.290409 12.564991 12.470805 13.675944 0.000000 9.790517 3.757136 10.624126 2.131393 6.491540 5.107722 7.468072 4.619943 7.105682 4.617503 8.781722 3.516254 9.248974 2.754153 8.479633 3.493750 10.504957 4.441017 11.578897 1.106454 7.382523 5.368514 6.669026 5.402111 9.097199 3.581308 9.914063 10.975505 11.333655 5.340514 3.996678 4.916643 11.530441 11.521297 12.564979 1.807220 0.000000 9.284828 2.408755 10.596448 2.143089 6.450904 5.064798 7.128133 4.122069 7.369711 4.986874 8.487327 2.838905 9.211901 2.716484 8.697114 3.983409 9.967650 2.943372 11.469647 1.104727 6.788243 4.617274 7.194951 5.977569 9.478161 4.422813 9.322078 10.592060 10.674245 3.977619 2.697709 3.202303 11.521305 11.245485 12.470800 1.814110 1.808985 0.000000 0.8494568 0.1356792 0.1212770 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= 227 227 227 227 227 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10232 LenP2D= 32516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.51D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 228 228 228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -919.870413903959 -919.950066176539 -0.079652272580 -920.078979221602 -0.128913045062 -919.700693917235 0.378285304367 -920.093666872549 -0.392972955314 -920.134898043757 -0.041231171209 -920.135144033315 -0.000245989557 -920.135168186486 -0.000024153172 -920.135170223821 -0.000002037335 -920.135312549532 -0.000142325711 -920.135312798162 -0.000000248629 -920.135312755931 0.000000042231 -920.135312833536 -0.000000077605 -920.135312840164 -0.000000006628 -920.135312840294 -0.000000000131 -920.135312840290 0.000000000004 -920.135312840 16 9.167685316378e+02 -5.133561198496e+03 1.804285135154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.27631864e-06 1.76564258e-01 -2.99951317e-06 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002747548 0.000944554 -0.010085186 0.002747484 0.000944591 0.010086362 -0.005245590 0.002375809 0.008923947 0.005245971 0.002375492 -0.008922921 0.010625866 0.000899203 -0.001345127 -0.010625603 0.000899390 0.001344917 -0.000199223 -0.001486044 0.002341405 0.000197752 -0.001486603 -0.002341256 0.002647707 -0.008816531 0.001019086 -0.002649363 -0.008817232 -0.001019063 0.007646446 -0.003094763 -0.005046789 -0.007645713 -0.003094959 0.005047014 0.005345301 -0.002974223 0.007561439 -0.005344254 -0.002973986 -0.007560918 0.000826168 -0.002302213 0.002043604 -0.000825947 -0.002303570 -0.002043878 -0.006161169 0.005642799 -0.007227746 0.006161301 0.005644233 0.007227275 -0.009705831 0.002277387 0.004842385 0.009704625 0.002277449 -0.004842413 0.000139917 0.002037716 -0.002015568 -0.000140044 0.002038064 0.002015687 0.002905450 -0.002297021 0.001059827 -0.002905007 -0.002296611 -0.001059533 -0.002940194 -0.001278731 0.001612605 0.002940139 -0.001278757 -0.001612575 0.002021595 0.005593494 0.006805969 -0.003993172 -0.000149851 0.004680867 -0.005421796 0.006629155 0.004499637 -0.002021092 0.005593505 -0.006806309 0.003993857 -0.000149876 -0.004681310 0.005422494 0.006629635 -0.004500137 -0.001240537 -0.006113317 -0.006577684 -0.001106631 0.002744039 -0.005774008 -0.007167315 -0.000631644 -0.006553262 0.007167318 -0.000631481 0.006552833 0.001240297 -0.006113129 0.006577517 0.001106343 0.002744026 0.005773308 0.010625866 0.004854439 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -920.149999007693 -920.150022404632 -0.000023396939 -920.150021221273 0.000001183359 -920.150022791419 -0.000001570146 -920.150022817872 -0.000000026453 -920.150022830082 -0.000000012210 -920.150022831000 -0.000000000919 -920.150022831029 -0.000000000029 -920.150022831045 -0.000000000015 -920.150022831 9 9.156964782110e+02 -5.092166209960e+03 1.784275092778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.780984 -18.780982 -18.780323 -18.780322 -9.960074 -9.960060 -9.959396 -9.959389 -9.939904 -9.939903 -9.939576 -9.939576 -9.918715 -9.918580 -9.907306 -9.907299 -9.906023 -9.906014 -9.905360 -9.905351 -0.962815 -0.962810 -0.942933 -0.942926 -0.788956 -0.768069 -0.706402 -0.685811 -0.680682 -0.665693 -0.636241 -0.625940 -0.619886 -0.604807 -0.563572 -0.547654 -0.542609 -0.512568 -0.479214 -0.463920 -0.452480 -0.449014 -0.434383 -0.426544 -0.418712 -0.409699 -0.409247 -0.399873 -0.396955 -0.390332 -0.381238 -0.379860 -0.378881 -0.378421 -0.373990 -0.366672 -0.343619 -0.339081 -0.329999 -0.316960 -0.316120 -0.299295 -0.297706 -0.295603 -0.280581 -0.257681 -0.246504 -0.232590 -0.226305 -0.213666 -0.207064 -0.206609 -0.186124 -0.059668 -0.041431 -0.033370 -0.008388 0.031899 0.035859 0.056708 0.056718 0.082215 0.089058 0.104995 0.106009 0.109820 0.118894 0.130696 0.131528 0.136022 0.143337 0.148790 0.160039 0.160550 0.161189 0.165382 0.166367 0.169682 0.174611 0.177317 0.180402 0.180688 0.187440 0.189183 0.204382 0.214818 0.221757 0.224567 0.225324 0.234832 0.235950 0.242640 0.250794 0.255383 0.261427 0.264232 0.271373 0.277180 0.290519 0.296781 0.305005 0.308147 0.308643 0.316176 0.320850 0.329774 0.332924 0.344358 0.346894 0.361082 0.368845 0.376018 0.379681 0.383098 0.385038 0.401742 0.404387 0.409570 0.414657 0.426440 0.429442 0.431700 0.445352 0.451731 0.452856 0.468424 0.476372 0.487089 0.499654 0.523739 0.527377 0.536610 0.550526 0.554648 0.560757 0.586265 0.595922 0.613960 0.619162 0.625090 0.640440 0.641284 0.656116 0.682500 0.747791 0.749189 0.767310 0.784938 0.799972 0.823721 0.825780 0.836938 0.838438 0.867738 0.871134 0.883185 0.888568 0.894335 0.921232 0.932285 0.932694 0.956029 0.960592 0.965798 0.974102 0.992856 0.999186 1.015460 1.034968 1.059980 1.070804 1.073354 1.085855 1.101762 1.102668 1.120403 1.123652 1.131308 1.133661 1.141186 1.151222 1.177362 1.177533 1.192098 1.197941 1.206196 1.215440 1.237700 1.330215 1.330434 1.437188 1.445444 1.718235 1.726769 1.747572 1.761131 22.262062 22.424223 22.512845 22.513513 22.529905 22.536965 22.543550 22.578132 22.586263 22.623651 22.631935 22.708172 22.711078 22.716271 22.775008 22.804447 41.548992 41.551880 41.562368 41.569131 29.117577 29.117589 29.117563 29.117574 15.954756 15.956251 15.955281 15.956022 15.958452 15.958578 15.958544 15.958575 15.955350 15.953168 15.953718 15.954440 15.954075 15.955029 15.952503 15.953501 2.434893 2.434815 2.619201 2.619372 1.533646 1.584567 1.686612 1.647789 1.680898 1.707993 1.611514 1.652173 1.613011 1.746444 1.517109 1.645343 1.501119 1.677492 1.407365 1.645950 1.710536 1.328709 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2.244653 2.198911 2.892038 1.863490 2.455753 3.076648 2.594630 2.850255 2.414748 2.452290 2.122994 2.428873 2.477776 2.473580 2.353453 2.294291 2.628450 2.733699 2.568597 2.652787 2.689344 2.635365 2.926565 2.921623 2.820595 2.921093 2.854628 2.791916 2.876416 2.644180 2.955922 2.671387 2.881648 2.885315 3.001507 2.936263 2.825245 2.666544 2.690656 2.905367 2.871143 2.775710 2.760518 2.793896 2.582024 2.578201 2.645863 2.765008 2.733934 2.715861 2.747420 2.680222 2.628800 2.602135 3.067675 2.700069 2.766701 2.927188 2.889813 5.407217 5.404779 5.423351 5.436320 57.407840 57.404622 57.391667 57.391405 57.399499 57.392548 57.406369 57.407374 57.410298 57.402375 57.398102 57.397549 57.399955 57.398012 57.386591 57.379659 105.842921 105.842669 105.840497 105.839786 9.156964782110D+02 PT2471.100S Sat Mar 3 12:16:56 2018 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 29 30 31 32 33 34 35 36 37 38 O O O O C C C C C C C C C C C C C C C C H H H H H 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H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13234 0.85941 0.94050 0.91790 1.22556 1.08888 1.11021 0.36971 0.29597 0.36541 1.13234 0.85941 0.94050 0.91790 1.22557 1.08888 1.11021 0.36972 0.29597 0.36541 1.13233 0.85942 0.94089 0.91510 0.98365 1.35210 1.08897 0.21249 0.47550 0.33820 1.13233 0.85942 0.94089 0.91510 0.98365 1.35210 1.08897 0.21249 0.47550 0.33820 1.17435 0.81387 0.75274 0.45293 0.90506 0.90955 0.78880 -0.12381 -0.23308 0.17237 1.17435 0.81387 0.75274 0.45293 0.90506 0.90955 0.78879 -0.12381 -0.23309 0.17238 1.17434 0.81392 0.74610 0.59073 0.90892 0.92803 0.79182 0.13479 0.19391 0.24055 1.17434 0.81392 0.74610 0.59073 0.90892 0.92804 0.79182 0.13478 0.19391 0.24055 1.17436 0.81402 0.74832 0.56642 0.91782 0.91601 0.78421 0.10401 0.14562 0.22898 1.17436 0.81402 0.74832 0.56642 0.91782 0.91601 0.78421 0.10401 0.14562 0.22898 1.17442 0.81388 0.76361 0.35403 0.91166 0.79707 0.83074 -0.05072 -0.00545 0.20109 1.17442 0.81388 0.76361 0.35404 0.91166 0.79707 0.83073 -0.05072 -0.00546 0.20109 1.17441 0.81393 0.76473 0.35236 0.76228 0.93419 0.84326 -0.02240 -0.00335 0.19528 1.17441 0.81393 0.76473 0.35236 0.76228 0.93419 0.84325 -0.02240 -0.00335 0.19528 1.17437 0.81402 0.75002 0.55673 0.92524 0.91192 0.78352 0.04534 0.14772 0.24444 1.17437 0.81402 0.75002 0.55673 0.92524 0.91192 0.78352 0.04534 0.14771 0.24444 1.17438 0.81431 0.74645 0.69651 0.89808 0.92430 0.80333 0.17324 0.17493 0.12503 1.17438 0.81431 0.74646 0.69651 0.89809 0.92431 0.80331 0.17324 0.17493 0.12502 1.17438 0.81432 0.74667 0.69654 0.89069 0.96993 0.76513 0.16877 0.19851 0.10501 1.17438 0.81432 0.74667 0.69654 0.89069 0.96993 0.76513 0.16877 0.19850 0.10501 0.51212 0.22888 0.51212 0.22888 0.51638 0.24470 0.51638 0.24470 0.51154 0.24008 0.51154 0.24008 0.51267 0.26404 0.50978 0.23761 0.51412 0.25636 0.51267 0.26404 0.50978 0.23762 0.51412 0.25636 0.51274 0.26410 0.50948 0.23538 0.51413 0.25681 0.51413 0.25681 0.51274 0.26410 0.50948 0.23538 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 29 30 31 32 33 34 35 36 37 38 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.305908 -0.305907 -0.298660 -0.298660 0.387217 0.387215 -0.523118 -0.523112 -0.399783 -0.399784 0.209683 0.209679 0.185314 0.185310 -0.353313 -0.353309 -0.530559 -0.530555 -0.529943 -0.529939 0.259001 0.259002 0.238916 0.238916 0.248376 0.248376 0.223286 0.252604 0.229517 0.223285 0.252600 0.229517 0.223160 0.255149 0.229062 0.229062 0.223159 0.255145 0.00000 -3.01776771e-05 2.08196205e-01 -3.44915642e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 0.5292 0.0000 0.5292 -96.7049 -107.6716 -120.7307 -0.0004 5.2635 -0.0005 11.6642 0.6974 -12.3616 -0.0004 5.2635 -0.0005 -0.0047 0.4866 -0.0011 -0.0009 49.9799 -0.0003 0.0019 3.9554 -0.0003 -32.8306 -8168.2596 -1376.2613 -350.7462 0.0015 387.3114 0.0124 0.0127 24.6175 0.0162 -1663.6937 -1614.2965 -305.2117 -0.0026 -64.8817 0.0082 0 -920.1500228 4.14E-9 4.433E-5 8.6720148,0.5185313,-9.1905461,-0.0002768,3.9133079,-0.0003402 C01 [X(C16H18O4)] -0.0000302 0.2081962 -0.0000034 @ -0.000109653 0.000125900 -0.000056723 0.000111472 0.000124982 0.000057833 -0.000010071 -0.000066022 -0.000067338 0.000010367 -0.000064005 0.000066562 -0.000103753 0.000055247 0.000001993 0.000103544 0.000055263 -0.000001934 -0.000048452 0.000009172 -0.000008851 0.000048053 0.000008916 0.000008010 -0.000021747 -0.000078968 0.000019904 0.000021504 -0.000079150 -0.000019918 0.000158706 -0.000073146 0.000035400 -0.000158114 -0.000072705 -0.000036502 -0.000021173 -0.000002770 0.000027433 0.000021690 -0.000002564 -0.000026359 0.000013460 0.000018011 -0.000016082 -0.000013971 0.000017744 0.000016979 0.000041671 -0.000032975 -0.000023818 -0.000042174 -0.000034100 0.000024366 0.000020417 0.000033530 0.000057111 -0.000021713 0.000033633 -0.000057819 0.000040241 -0.000015042 -0.000002450 -0.000040192 -0.000015040 0.000002518 0.000039020 0.000029713 -0.000005034 -0.000039079 0.000029748 0.000004890 -0.000023011 0.000011138 0.000010586 0.000023067 0.000011181 -0.000010656 0.000003057 0.000006658 0.000019410 -0.000007961 0.000000601 0.000006317 0.000001320 0.000000856 0.000002900 -0.000003329 0.000006761 -0.000019622 0.000008368 -0.000000034 -0.000005682 -0.000001170 0.000000650 -0.000002868 -0.000006487 -0.000025671 -0.000010130 0.000002868 -0.000002587 -0.000001121 0.000006774 0.000006290 -0.000003680 -0.000006857 0.000006558 0.000003691 0.000006413 -0.000025975 0.000010292 -0.000003104 -0.000001798 0.000000395 256.16879999999986 AuxInfo=1/0/N:19,20,17,18,9,10,15,16,7,8,5,6,13,14,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s1s7;s2s8;s3s11;s4s12;s9s13;s10s14;s1;s2;s3;s4;s7;s8;s9;s10;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000266846 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:19,20,17,18,9,10,15,16,7,8,5,6,13,14,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s1s7;s2s8;s3s11;s4s12;s9s13;s10s14;s1;s2;s3;s4;s7;s8;s9;s10;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12784.inp" -scrdir="/scratch/" chk=000266846-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266846 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000159 0.000044 0.010525 0.003385 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.053511e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1472.0445910640 236 552 236 73 73 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 38 38 38 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 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:19,20,17,18,9,10,15,16,7,8,5,6,13,14,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s1s7;s2s8;s3s11;s4s12;s9s13;s10s14;s1;s2;s3;s4;s7;s8;s9;s10;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.207855 0.000000 2.933281 8.934819 0.000000 8.934831 2.933298 10.042515 0.000000 3.740052 4.955051 4.276209 5.767039 0.000000 4.955056 3.740049 5.767039 4.276209 1.490959 0.000000 2.421489 5.257838 3.763210 6.624705 1.420716 2.535098 0.000000 5.257847 2.421485 6.624701 3.763213 2.535097 1.420716 3.022854 0.000000 4.236365 6.169548 3.728206 6.603486 1.422879 2.537737 2.435236 3.777996 0.000000 6.169549 4.236366 6.603489 3.728204 2.537737 1.422879 3.777997 2.435237 3.033582 0.000000 1.416390 6.614007 2.488669 8.012519 2.467885 3.833754 1.408168 4.410041 2.820775 4.963762 0.000000 6.614015 1.416390 8.012516 2.488674 3.833754 2.467886 4.410041 1.408168 4.963763 2.820776 5.807298 0.000000 2.484377 7.575520 1.414314 8.629309 2.862505 4.353390 2.453525 5.234128 2.451036 5.228046 1.425138 6.612735 0.000000 7.575527 2.484383 8.629309 1.414315 4.353390 2.862505 5.234128 2.453526 5.228046 2.451037 6.612735 1.425139 7.215851 0.000000 3.755519 7.365474 2.429047 7.994467 2.465194 3.833362 2.812888 4.961509 1.409334 4.416499 2.443411 6.241065 1.411312 6.607210 0.000000 7.365474 3.755522 7.994468 2.429044 3.833361 2.465192 4.961508 2.812887 4.416498 1.409333 6.241063 2.443411 6.607209 1.411312 5.812115 0.000000 1.481884 7.939254 3.131167 9.877620 4.706495 5.931911 3.483795 6.120119 5.052922 7.209980 2.436120 7.475069 3.110377 8.526888 4.405294 8.394172 0.000000 7.939209 1.481886 9.877576 3.131238 5.931884 4.706480 6.120077 3.483778 7.209961 5.052921 7.475024 2.436125 8.526850 3.110407 8.394147 4.405311 8.784618 0.000000 3.106658 9.662100 1.482759 10.768820 5.095170 6.544535 4.407141 7.386364 4.706902 7.342254 3.107163 8.755603 2.439289 9.368750 3.507857 8.721759 3.509212 10.439511 0.000000 9.662126 3.106733 10.768811 1.482761 6.544530 5.095167 7.386374 4.407158 7.342235 4.706886 8.755610 3.107193 9.368743 2.439293 8.721743 3.507838 10.439574 3.509364 11.626160 0.000000 2.591461 4.688802 4.629077 6.398493 2.197170 2.777664 1.094819 2.767859 3.442329 4.100897 2.144195 4.064099 3.427607 5.079665 3.906851 5.073765 3.653258 5.412052 5.109866 7.152030 0.000000 4.688813 2.591455 6.398486 4.629082 2.777663 2.197170 2.767858 1.094819 4.100897 3.442330 4.064099 2.144195 5.079663 3.427608 5.073767 3.906851 5.412102 3.653227 7.152007 5.109893 2.262525 0.000000 5.330773 6.342195 4.593354 6.332436 2.184637 2.757409 3.432900 4.076053 1.095000 2.764192 3.915048 5.049914 3.435040 5.041309 2.165526 4.052813 6.107051 7.413010 5.595657 7.033000 4.360766 4.608279 0.000000 6.342192 5.330774 6.332443 4.593351 2.757409 2.184638 4.076053 3.432900 2.764191 1.095000 5.049912 3.915048 5.041309 3.435041 4.052814 2.165525 7.413018 6.107048 7.033030 5.595631 4.608277 4.360766 2.271083 0.000000 4.634479 8.309133 2.617944 8.732878 3.462630 4.722641 3.907461 5.918569 2.187140 5.098220 3.426905 7.140314 2.155563 7.381409 1.094750 6.469314 5.133447 9.368387 3.698283 9.434557 5.001158 6.093027 2.510500 4.561270 0.000000 8.309133 4.634485 8.732881 2.617939 4.722640 3.462629 5.918569 3.907460 5.098218 2.187138 7.140312 3.426906 7.381408 2.155563 6.469313 1.094750 9.368409 5.133473 9.434581 3.698250 6.093026 5.001158 4.561268 2.510499 7.004119 0.000000 2.131533 7.351020 3.789574 9.442715 4.598846 5.681119 3.455615 5.691621 5.057666 7.025757 2.745770 7.000234 3.521963 8.128682 4.615358 8.123855 1.106535 8.284889 4.446224 9.867394 3.525396 4.887674 6.056310 7.350896 5.392120 9.138138 0.000000 2.143137 8.688035 2.445070 10.450117 4.999234 6.350574 3.967790 6.723487 5.033562 7.536443 2.717288 8.112561 2.847144 9.068096 4.128712 8.799449 1.105058 9.615135 2.963484 11.005913 4.387996 6.116152 6.034724 7.605068 4.653625 9.720106 1.808976 0.000000 2.067830 8.537042 3.931124 10.613572 5.631341 6.792785 4.316291 6.874512 6.065924 8.089773 3.330561 8.183993 4.068079 9.294336 5.416663 9.233979 1.100667 9.263730 3.966211 11.193573 4.290994 6.097767 7.137659 8.324372 6.130743 10.223095 1.807103 1.813240 0.000000 7.350940 2.131533 9.442640 3.789660 5.681068 4.598814 5.691550 3.455584 7.025711 5.057654 7.000157 2.745775 8.128613 3.521998 8.123800 4.615374 8.284849 1.106535 9.867299 4.446372 4.887595 3.525343 7.350864 6.056295 9.138087 5.392149 7.888688 9.160350 8.685148 0.000000 8.687989 2.143140 10.450081 2.445167 6.350553 4.999224 6.723448 3.967778 7.536432 5.033567 8.112519 2.717296 9.068064 2.847183 8.799433 4.128736 9.615134 1.105059 11.005859 2.963671 6.116103 4.387971 7.605071 6.034728 9.720095 4.653662 9.160393 10.397963 10.139803 1.808976 0.000000 8.536998 2.067831 10.613527 3.931184 6.792759 5.631327 6.874471 4.316276 8.089756 6.065923 8.183949 3.330564 9.294299 4.068103 9.233956 5.416677 9.263735 1.100666 11.193503 3.966365 6.097718 4.290965 8.324366 7.137656 10.223075 6.130766 8.685193 10.139811 9.678244 1.807102 1.813240 0.000000 3.757036 9.790491 2.131393 10.624144 5.107728 6.491549 4.619918 7.468064 4.617532 7.105710 3.516210 8.781718 2.754145 9.248987 3.493781 8.479659 4.440864 10.504890 1.106454 11.578906 5.368473 7.382498 5.402156 6.669069 3.581365 9.097236 5.340376 3.996499 4.916476 9.913962 10.975448 11.333582 0.000000 2.408653 9.284789 2.143086 10.596458 5.064798 6.450906 4.122047 7.128116 4.986889 7.369732 2.838867 8.487313 2.716479 9.211906 3.983425 8.697132 2.943178 9.967574 1.104727 11.469647 4.617240 6.788206 5.977592 7.194988 4.422842 9.478190 3.977436 2.697490 3.202102 9.321975 10.591993 10.674159 1.808986 0.000000 3.912193 10.670843 2.067964 11.823417 6.107361 7.576398 5.418080 8.405997 5.631421 8.374715 4.066427 9.788536 3.331251 10.418026 4.337860 9.764314 3.973687 11.477532 1.100650 12.644740 6.107442 8.129897 6.470004 8.037544 4.337714 10.467161 4.931872 3.228028 4.290257 10.911710 12.068168 12.204117 1.807222 1.814110 0.000000 10.670869 3.912251 11.823410 2.067966 7.576396 6.107360 8.406007 5.418094 8.374700 5.631410 9.788544 4.066448 10.418022 3.331255 9.764302 4.337847 11.477594 3.973833 12.644745 1.100651 8.129919 6.107464 8.037519 6.469985 10.467141 4.337689 10.911804 12.068221 12.204186 4.932025 3.228213 4.290409 12.564992 12.470805 13.675945 0.000000 9.790517 3.757136 10.624127 2.131393 6.491540 5.107722 7.468073 4.619943 7.105682 4.617503 8.781722 3.516254 9.248974 2.754153 8.479633 3.493750 10.504957 4.441018 11.578898 1.106454 7.382523 5.368515 6.669026 5.402110 9.097199 3.581308 9.914064 10.975505 11.333656 5.340515 3.996679 4.916643 11.530441 11.521297 12.564979 1.807221 0.000000 9.284827 2.408754 10.596448 2.143089 6.450903 5.064797 7.128133 4.122069 7.369711 4.986874 8.487326 2.838904 9.211901 2.716483 8.697114 3.983409 9.967650 2.943372 11.469647 1.104727 6.788242 4.617274 7.194951 5.977568 9.478161 4.422812 9.322078 10.592059 10.674246 3.977619 2.697709 3.202302 11.521305 11.245484 12.470800 1.814110 1.808985 0.000000 C16H18O4 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 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:19,20,17,18,9,10,15,16,7,8,5,6,13,14,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:38OOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s1s7;s2s8;s3s11;s4s12;s9s13;s10s14;s1;s2;s3;s4;s7;s8;s9;s10;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8494568 0.1356792 0.1212770 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= 12246 NPrTT= 62602 LenC2= 10232 LenP2D= 32516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.51D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 228 228 228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -919.904504650086 -919.974738716621 -0.070234066535 -920.097708853245 -0.122970136624 -919.740728632371 0.356980220874 -920.111090523908 -0.370361891537 -920.149764011508 -0.038673487600 -920.149993767469 -0.000229755961 -920.150017560603 -0.000023793134 -920.150019175933 -0.000001615330 -920.150022917814 -0.000003741880 -920.150023117830 -0.000000200017 -920.150023133606 -0.000000015776 -920.150023205473 -0.000000071867 -920.150023217489 -0.000000012016 -920.150023217921 -0.000000000431 -920.150023217886 0.000000000035 -920.150023217926 -0.000000000040 -920.150023218 17 9.156964773255e+02 -5.092166154775e+03 1.784275063168e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729763. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 6.68D+02 1.99D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.53D+02 1.74D+00. 114 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 5.32D-01 6.88D-02. 114 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 3.95D-04 2.22D-03. 73 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 3.33D-08 1.22D-05. 8 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 2.89D-12 1.14D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 1.19D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 539 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.359 0.000 188.403 0.183 0.001 104.849 523.470 0.000 376.181 -13.170 0.002 175.774 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2855.800S Sat Mar 3 12:28:57 2018 -18.78098 -18.78098 -18.78032 -18.78032 -9.96007 -9.96006 -9.95940 -9.95939 -9.93990 -9.93990 -9.93958 -9.93958 -9.91871 -9.91858 -9.90731 -9.90730 -9.90602 -9.90601 -9.90536 -9.90535 -0.96282 -0.96281 -0.94293 -0.94293 -0.78896 -0.76807 -0.70640 -0.68581 -0.68068 -0.66569 -0.63624 -0.62594 -0.61989 -0.60481 -0.56357 -0.54765 -0.54261 -0.51257 -0.47921 -0.46392 -0.45248 -0.44901 -0.43438 -0.42654 -0.41871 -0.40970 -0.40925 -0.39987 -0.39696 -0.39033 -0.38124 -0.37986 -0.37888 -0.37842 -0.37399 -0.36667 -0.34362 -0.33908 -0.33000 -0.31696 -0.31612 -0.29929 -0.29771 -0.29560 -0.28058 -0.25768 -0.24650 -0.23259 -0.22630 -0.21367 -0.20706 -0.20661 -0.18612 -0.05967 -0.04143 -0.03337 -0.00839 0.03190 0.03586 0.05671 0.05672 0.08221 0.08906 0.10499 0.10601 0.10982 0.11889 0.13070 0.13153 0.13602 0.14334 0.14879 0.16004 0.16055 0.16119 0.16538 0.16637 0.16968 0.17461 0.17732 0.18040 0.18069 0.18744 0.18918 0.20438 0.21482 0.22176 0.22457 0.22532 0.23483 0.23595 0.24264 0.25079 0.25538 0.26143 0.26423 0.27137 0.27718 0.29052 0.29678 0.30500 0.30815 0.30864 0.31617 0.32085 0.32977 0.33292 0.34436 0.34689 0.36108 0.36884 0.37602 0.37968 0.38310 0.38504 0.40174 0.40439 0.40957 0.41466 0.42644 0.42944 0.43170 0.44535 0.45173 0.45286 0.46842 0.47637 0.48709 0.49965 0.52374 0.52738 0.53661 0.55053 0.55465 0.56076 0.58626 0.59592 0.61396 0.61916 0.62509 0.64044 0.64128 0.65612 0.68250 0.74779 0.74919 0.76731 0.78494 0.79997 0.82372 0.82578 0.83694 0.83844 0.86774 0.87113 0.88318 0.88857 0.89434 0.92123 0.93228 0.93269 0.95603 0.96059 0.96580 0.97410 0.99286 0.99919 1.01546 1.03497 1.05998 1.07080 1.07335 1.08585 1.10176 1.10267 1.12040 1.12365 1.13131 1.13366 1.14119 1.15122 1.17736 1.17753 1.19210 1.19794 1.20620 1.21544 1.23770 1.33022 1.33043 1.43719 1.44544 1.71823 1.72677 1.74757 1.76113 22.26206 22.42422 22.51284 22.51351 22.52991 22.53696 22.54355 22.57813 22.58626 22.62365 22.63194 22.70817 22.71108 22.71627 22.77501 22.80445 41.54899 41.55188 41.56237 41.56913 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 29 30 31 32 33 34 35 36 37 38 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.305906 -0.305906 -0.298661 -0.298661 0.387216 0.387214 -0.523117 -0.523112 -0.399783 -0.399784 0.209680 0.209675 0.185316 0.185312 -0.353314 -0.353309 -0.530560 -0.530555 -0.529943 -0.529939 0.259002 0.259002 0.238916 0.238917 0.248377 0.248377 0.223286 0.252604 0.229517 0.223285 0.252601 0.229517 0.223159 0.255149 0.229062 0.229062 0.223159 0.255145 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C C C C C C C C C -0.305906 -0.305906 -0.298661 -0.298661 0.387216 0.387214 -0.264116 -0.264110 -0.160867 -0.160867 0.209680 0.209675 0.185316 0.185312 -0.104937 -0.104932 0.174848 0.174849 0.177427 0.177427 0.00000 -2.90200262e-05 2.08194822e-01 2.41194105e-06 3.22359415e+02 -2.76031892e-04 1.88403269e+02 1.83169887e-01 5.93717987e-04 1.04849067e+02 -5.6730 -2.9480 -0.0006 -0.0003 -0.0002 5.0283 31.6783 37.4230 52.1319 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 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|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 31.6721 37.4041 52.1319 84.7217 94.7535 105.1661 108.9585 115.5950 131.1716 147.8879 148.8607 161.0304 161.4209 176.2041 196.3618 223.3379 244.7378 251.0198 285.4329 297.1341 348.3387 349.6309 369.1922 416.6897 442.0658 463.9615 485.7891 496.4109 544.3703 575.2588 588.4067 614.5602 659.3799 676.1970 711.8004 714.1678 746.0843 746.6895 798.3839 826.5123 838.5264 866.8805 893.6519 903.8128 940.8253 943.9811 949.5204 954.4901 958.8926 980.3972 1034.3341 1089.9626 1098.3928 1113.6358 1114.0475 1114.9336 1115.0108 1149.2923 1151.4255 1153.9554 1155.7412 1162.0146 1172.3904 1219.8849 1223.6609 1247.3388 1257.7144 1301.8109 1336.0164 1358.6578 1398.9463 1402.7920 1422.3151 1425.7056 1439.0567 1443.9263 1456.6345 1456.6721 1457.9484 1459.1440 1472.4833 1477.5196 1477.8159 1488.3361 1488.4511 1503.9015 1555.5368 1571.5842 1611.1297 1613.5982 2971.0136 2971.0397 2972.7125 2973.1598 3067.1564 3067.2137 3069.3807 3069.3915 3120.1825 3120.2189 3121.2622 3121.3093 3138.2667 3142.2487 3152.3212 3156.9605 3164.0076 3165.9313 4.1355 4.2196 3.6962 3.5843 4.0123 2.8403 2.7813 3.2850 2.7799 1.1672 1.1361 1.0848 1.1854 2.4383 3.4061 5.5251 5.7574 5.2490 7.0361 4.9185 4.4241 4.6715 4.8792 5.3977 4.8595 4.7389 3.3907 3.7203 7.2516 5.4557 4.8513 4.3079 5.8636 3.5099 5.7432 6.2393 3.2349 3.4538 6.5742 1.4375 1.5779 4.9821 1.4892 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