Gaussian 09 GINC-KIMIK2023 CBGUSER 000179620 EM64L-G09RevD.01 7-Oct-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 244.15809999999988 0 1 AuxInfo=1/0/N:14,15,19,11,13,12,16,17,10,7,8,9,18,5,6,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:33OOO1O1C3C3C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s2s5;s8;s7;s9s11;s7;s10;s10;s13;s3s8;s1s4s16;s2;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12104.inp" -scrdir="/scratch/" chk=000179620.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 000179620 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 16 16 16 16 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 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 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 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 (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 1 1 2 2 3 4 5 5 5 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 17 19 19 19 6 18 9 19 17 18 6 8 9 7 11 13 10 17 12 14 15 12 20 21 16 22 23 24 25 26 27 28 18 29 30 31 32 33 1.3616 1.4529 1.3589 1.4516 1.2154 1.199 1.4211 1.4699 1.4008 1.4128 1.4198 1.4388 1.3541 1.4886 1.4328 1.4918 1.4939 1.3728 1.0919 1.09 1.3537 1.0937 1.1021 1.1063 1.0961 1.1021 1.0983 1.0992 1.4467 1.0912 1.1027 1.093 1.0954 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 6 6 8 1 1 5 6 6 11 5 5 10 2 2 5 8 8 14 7 7 12 9 9 11 7 7 16 10 10 10 23 23 24 10 10 10 26 26 27 13 13 18 3 3 8 1 1 4 2 2 2 31 31 32 1 2 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 18 19 8 9 9 5 7 7 11 13 13 10 17 17 5 12 12 14 15 15 12 20 20 11 21 21 16 22 22 23 24 25 24 25 25 26 27 28 27 28 28 18 29 29 8 30 30 4 16 16 31 32 33 32 33 33 121.4151 121.4241 118.5042 116.4555 125.0379 115.7945 121.1311 123.0741 118.0787 118.7093 123.2118 123.3103 112.9077 123.6507 128.9589 109.4863 121.5547 122.3675 122.5042 115.1099 120.5941 118.9782 120.4276 120.2417 117.805 121.953 120.5601 118.2106 121.2294 110.5808 112.326 113.2162 106.232 107.0089 107.0801 110.3676 111.8859 113.3345 107.0174 106.6125 107.2791 121.8857 122.8429 115.2714 123.4695 121.4087 115.106 111.2169 116.2969 132.4861 110.1795 110.7705 101.1519 111.7251 111.5015 111.0537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 6 6 19 19 9 9 9 8 8 9 9 6 6 9 9 6 6 8 8 1 1 5 5 6 6 13 13 6 6 11 11 5 5 17 17 5 5 10 10 2 2 5 5 8 8 8 15 15 15 8 8 8 14 14 14 7 7 20 20 7 7 22 22 13 13 29 29 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 6 6 18 18 9 9 19 19 19 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 13 13 13 13 10 10 10 10 17 17 17 17 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 16 16 16 16 18 18 18 18 5 7 4 16 5 12 31 32 33 1 7 1 7 10 17 10 17 2 12 2 12 11 13 11 13 12 20 12 20 16 22 16 22 14 15 14 15 3 30 3 30 11 21 11 21 23 24 25 23 24 25 26 27 28 26 27 28 9 21 9 21 18 29 18 29 1 4 1 4 -179.6803 0.5072 179.4745 -0.4942 0.3966 -179.718 63.0558 -61.0806 -178.8799 0.0011 179.8096 -179.4675 0.3409 87.5311 -88.4363 -93.0499 90.9827 179.4973 -0.3758 0.0676 -179.8056 179.6539 -0.2127 -0.1446 179.9888 -0.0273 -179.9792 179.8329 -0.119 -0.0792 179.9227 -179.9385 0.0634 -177.3707 0.99 -1.8338 176.5269 -142.3315 36.2385 41.717 -139.713 -179.6701 0.1529 0.2252 -179.9518 86.2704 -32.2179 -153.6597 -92.2029 149.3089 27.867 -113.1401 127.8105 6.3506 65.3308 -53.7186 -175.1785 -0.0116 -179.8271 179.9396 0.1241 0.0709 179.995 -179.9311 -0.007 0.2031 -179.7574 -179.7263 0.3132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9332 LenP2D= 30883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.48D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00364 0.00478 0.00633 0.00902 0.01218 0.01399 0.01596 0.01756 0.01789 0.01833 0.01913 0.01968 0.02026 0.02049 0.02085 0.02174 0.02212 0.02239 0.02366 0.02780 0.04437 0.05209 0.06883 0.06975 0.07298 0.07471 0.07492 0.10086 0.10653 0.14996 0.15561 0.15831 0.15899 0.15972 0.16001 0.16004 0.16024 0.16079 0.16134 0.16247 0.16285 0.16334 0.16613 0.20219 0.22335 0.22476 0.22764 0.24015 0.24407 0.24669 0.24834 0.24931 0.25185 0.25249 0.26608 0.29243 0.30211 0.32128 0.33021 0.33120 0.33257 0.33363 0.33474 0.33670 0.33778 0.33909 0.34087 0.34189 0.34319 0.34379 0.34399 0.34596 0.34685 0.34818 0.35978 0.36160 0.37194 0.38415 0.39299 0.39479 0.41511 0.41984 0.43542 0.47993 0.49126 0.50066 0.53344 0.54825 0.60936 0.72251 0.85438 1.01847 RFO step: Lambda=-2.48031776D-08. 1 2 3 0.00129930 0.00000194 0.00000000 0.00000189 0.00000005 0.00000005 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 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 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 2.64184 2.77289 2.64200 2.79551 2.39359 2.35311 2.69220 2.83533 2.69689 2.69689 2.69170 2.72878 2.61947 2.80743 2.69573 2.86044 2.85486 2.63703 2.07053 2.06567 2.60600 2.07209 2.08225 2.09421 2.08588 2.09333 2.09174 2.08207 2.75424 2.06468 2.11378 2.08650 2.08299 2.08120 2.14157 2.11502 2.10633 2.02683 2.13865 2.03580 2.09699 2.15014 2.06354 2.06496 2.15444 2.15665 1.97789 2.14656 2.18051 1.97822 2.12407 2.14915 2.12823 2.00580 2.10063 2.08267 2.09982 2.10037 2.05422 2.12848 2.12491 2.06670 2.09157 1.95860 1.93184 1.92583 1.83382 1.92263 1.88801 1.90622 1.92462 1.97541 1.86624 1.88023 1.90746 2.12646 2.13455 2.02218 2.20676 2.08974 1.98661 2.03052 2.01124 2.24141 1.93702 1.94149 1.82360 1.91950 1.92325 1.91706 3.14145 0.02326 3.11114 -0.02471 0.62891 -2.54224 0.53913 -1.60410 2.61165 -0.15725 2.96015 -3.14139 -0.02398 1.13356 -1.94046 -2.17581 1.03335 -3.13171 0.04179 0.17053 -2.93916 3.10913 -0.00993 -0.00746 -3.12653 0.02261 -3.13117 3.14044 -0.01334 -0.00033 3.13758 -3.11814 0.01977 -3.04303 0.09305 0.02457 -3.12253 -3.01841 0.10955 0.19031 -2.96492 -3.14153 0.01633 -0.02842 3.12943 0.67736 -1.36519 2.82869 -2.45908 1.78156 -0.30775 -1.85269 2.38455 0.24182 1.28381 -0.76213 -2.90486 -0.00535 3.11927 -3.13463 -0.01001 -0.00236 -3.14094 -3.14022 0.00438 0.01405 -3.12097 -3.13037 0.01779 -0.00004 0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00031 0.00007 0.00000 -0.00007 -0.00008 0.00004 0.00001 -0.00003 0.00004 -0.00001 -0.00003 -0.00002 0.00004 0.00001 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00009 0.00011 0.00005 0.00002 -0.00004 0.00002 -0.00005 0.00000 0.00004 -0.00002 0.00000 0.00001 0.00002 0.00010 -0.00011 0.00002 0.00010 0.00004 0.00002 -0.00006 0.00004 -0.00002 -0.00001 -0.00008 0.00002 0.00007 0.00010 -0.00012 0.00003 0.00008 -0.00005 -0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00004 -0.00001 -0.00003 0.00035 -0.00025 -0.00017 0.00027 0.00016 -0.00035 -0.00008 0.00013 -0.00008 0.00005 -0.00009 0.00007 0.00002 -0.00001 -0.00001 0.00001 0.00006 -0.00007 -0.00008 -0.00009 0.00017 0.00005 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00006 0.00006 -0.00005 -0.00005 -0.00084 -0.00072 0.00011 0.00008 0.00012 0.00010 0.00010 -0.00002 -0.00001 0.00014 0.00007 0.00025 0.00018 0.00010 -0.00002 0.00001 -0.00012 0.00005 -0.00003 0.00004 -0.00004 -0.00004 -0.00004 0.00004 0.00005 -0.00001 0.00001 -0.00009 -0.00007 -0.00019 -0.00037 -0.00011 -0.00029 0.00075 0.00074 0.00069 0.00067 -0.00009 -0.00006 0.00002 0.00005 -0.00339 -0.00378 -0.00307 -0.00323 -0.00362 -0.00290 0.00178 0.00169 0.00155 0.00161 0.00153 0.00139 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00004 0.00000 0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00004 0.00006 0.00001 0.00002 0.00002 0.00001 0.00001 0.00005 -0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00006 0.00004 0.00000 -0.00003 0.00002 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00006 -0.00003 0.00009 -0.00002 0.00002 -0.00002 -0.00009 0.00006 0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00012 -0.00006 -0.00007 -0.00002 -0.00002 0.00003 0.00005 -0.00016 -0.00001 0.00001 0.00002 0.00008 0.00008 0.00004 -0.00005 -0.00007 0.00024 -0.00003 -0.00057 -0.00052 -0.00052 -0.00004 0.00000 0.00016 0.00020 0.00006 0.00003 -0.00015 -0.00018 -0.00045 -0.00016 -0.00025 0.00004 -0.00006 0.00001 -0.00010 -0.00003 -0.00004 0.00007 -0.00011 0.00000 -0.00003 -0.00004 0.00005 0.00003 -0.00006 0.00005 -0.00003 0.00009 0.00002 -0.00009 -0.00002 -0.00012 0.00029 0.00022 0.00003 -0.00003 -0.00024 -0.00016 -0.00018 -0.00035 -0.00027 -0.00029 0.00064 0.00062 0.00056 0.00075 0.00073 0.00066 0.00007 0.00014 -0.00004 0.00003 0.00000 0.00000 0.00001 0.00002 0.00005 0.00003 0.00004 0.00003 -0.00021 0.00037 0.00008 0.00002 -0.00006 -0.00007 0.00006 0.00006 -0.00004 0.00007 -0.00001 -0.00005 0.00000 0.00003 0.00002 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00012 0.00008 0.00005 0.00002 -0.00005 0.00004 -0.00006 0.00001 0.00005 -0.00005 0.00001 0.00001 0.00004 0.00011 -0.00010 0.00001 0.00008 0.00005 0.00002 -0.00007 0.00004 -0.00003 -0.00001 -0.00006 -0.00004 0.00011 0.00010 -0.00015 0.00004 0.00011 -0.00007 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00005 0.00000 -0.00006 0.00029 -0.00028 -0.00008 0.00025 0.00019 -0.00037 -0.00017 0.00020 -0.00005 0.00008 -0.00012 0.00007 0.00002 -0.00002 0.00000 0.00013 0.00001 -0.00014 -0.00009 -0.00011 0.00020 0.00010 -0.00018 0.00000 0.00002 0.00000 0.00005 0.00014 0.00010 -0.00011 -0.00011 -0.00060 -0.00075 -0.00046 -0.00044 -0.00041 0.00006 0.00010 0.00014 0.00019 0.00021 0.00009 0.00011 0.00000 -0.00035 -0.00018 -0.00024 -0.00008 -0.00002 -0.00002 -0.00006 -0.00007 -0.00008 0.00004 -0.00007 0.00005 -0.00003 -0.00003 -0.00004 -0.00004 -0.00026 -0.00031 -0.00014 -0.00020 0.00077 0.00065 0.00067 0.00055 0.00020 0.00016 0.00006 0.00002 -0.00363 -0.00394 -0.00324 -0.00358 -0.00388 -0.00319 0.00242 0.00231 0.00211 0.00236 0.00226 0.00206 0.00008 0.00012 -0.00004 0.00000 0.00001 0.00004 0.00001 0.00004 0.00006 0.00005 0.00003 0.00002 2.64162 2.77326 2.64208 2.79553 2.39353 2.35305 2.69226 2.83539 2.69685 2.69696 2.69169 2.72874 2.61947 2.80746 2.69575 2.86043 2.85490 2.63701 2.07053 2.06567 2.60603 2.07210 2.08212 2.09430 2.08593 2.09335 2.09168 2.08211 2.75417 2.06469 2.11383 2.08645 2.08301 2.08121 2.14161 2.11514 2.10623 2.02684 2.13873 2.03585 2.09701 2.15008 2.06358 2.06493 2.15443 2.15659 1.97785 2.14667 2.18061 1.97807 2.12411 2.14925 2.12816 2.00576 2.10063 2.08267 2.09982 2.10035 2.05421 2.12851 2.12496 2.06670 2.09151 1.95889 1.93156 1.92576 1.83407 1.92281 1.88764 1.90605 1.92481 1.97535 1.86631 1.88011 1.90753 2.12648 2.13452 2.02218 2.20689 2.08975 1.98647 2.03043 2.01113 2.24161 1.93712 1.94131 1.82361 1.91952 1.92325 1.91711 -3.14159 0.02336 3.11104 -0.02482 0.62832 -2.54299 0.53867 -1.60454 2.61124 -0.15720 2.96026 -3.14125 -0.02379 1.13376 -1.94037 -2.17570 1.03335 -3.13205 0.04161 0.17029 -2.93923 3.10912 -0.00996 -0.00753 -3.12660 0.02254 -3.13113 3.14037 -0.01330 -0.00037 3.13755 -3.11818 0.01973 -3.04329 0.09274 0.02443 -3.12273 -3.01763 0.11020 0.19098 -2.96437 -3.14133 0.01649 -0.02837 3.12945 0.67373 -1.36913 2.82545 -2.46265 1.77767 -0.31094 -1.85027 2.38686 0.24393 1.28618 -0.75987 -2.90280 -0.00527 3.11939 -3.13466 -0.01001 -0.00235 -3.14090 -3.14021 0.00443 0.01411 -3.12092 -3.13034 0.01781 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.008792 0.001299 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.367704e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 5 5 5 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 17 19 19 19 6 18 9 19 17 18 6 8 9 7 11 13 10 17 12 14 15 12 20 21 16 22 23 24 25 26 27 28 18 29 30 31 32 33 1.398 1.4674 1.3981 1.4793 1.2666 1.2452 1.4247 1.5004 1.4271 1.4271 1.4244 1.444 1.3862 1.4856 1.4265 1.5137 1.5107 1.3955 1.0957 1.0931 1.379 1.0965 1.1019 1.1082 1.1038 1.1077 1.1069 1.1018 1.4575 1.0926 1.1186 1.1041 1.1023 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 9 6 6 8 1 1 5 6 6 11 5 5 10 2 2 5 8 8 14 7 7 12 9 9 11 7 7 16 10 10 10 23 23 24 10 10 10 26 26 27 13 13 18 3 3 8 1 1 4 2 2 2 31 31 32 1 2 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 18 19 8 9 9 5 7 7 11 13 13 10 17 17 5 12 12 14 15 15 12 20 20 11 21 21 16 22 22 23 24 25 24 25 25 26 27 28 27 28 28 18 29 29 8 30 30 4 16 16 31 32 33 32 33 33 122.7031 121.1819 120.6841 116.129 122.5355 116.6427 120.1486 123.1942 118.2324 118.3136 123.4405 123.567 113.3246 122.9891 124.9343 113.3435 121.7001 123.137 121.9386 114.9237 120.3573 119.3282 120.3108 120.3426 117.6979 121.9527 121.7482 118.4133 119.8382 112.2197 110.6862 110.3421 105.07 110.1584 108.175 109.2185 110.2724 113.1825 106.9275 107.7292 109.2895 121.837 122.3006 115.8622 126.438 119.7333 113.8242 116.3404 115.2353 128.4233 110.9833 111.2391 104.4847 109.9793 110.1942 109.8394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 6 6 19 19 9 9 9 8 8 9 9 6 6 9 9 6 6 8 8 1 1 5 5 6 6 13 13 6 6 11 11 5 5 17 17 5 5 10 10 2 2 5 5 8 8 8 15 15 15 8 8 8 14 14 14 7 7 20 20 7 7 22 22 13 13 29 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 6 6 18 18 9 9 19 19 19 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 13 13 13 13 10 10 10 10 17 17 17 17 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 16 16 16 16 18 18 18 5 7 4 16 5 12 31 32 33 1 7 1 7 10 17 10 17 2 12 2 12 11 13 11 13 12 20 12 20 16 22 16 22 14 15 14 15 3 30 3 30 11 21 11 21 23 24 25 23 24 25 26 27 28 26 27 28 9 21 9 21 18 29 18 29 1 4 1 -180.008 1.3329 178.2553 -1.4157 36.0341 -145.6597 30.8898 -91.9082 149.6365 -9.01 169.6044 -179.9884 -1.374 64.948 -111.1804 -124.6649 59.2067 -179.4336 2.3943 9.7708 -168.4012 178.1402 -0.5691 -0.4276 -179.1368 1.2957 -179.4027 179.9339 -0.7645 -0.0191 179.7702 -178.6562 1.133 -174.353 5.3314 1.4078 -178.9078 -172.9421 6.2767 10.904 -169.8772 -179.9964 0.9355 -1.6285 179.3034 38.81 -78.2197 162.072 -140.8946 102.0756 -17.6327 -106.1515 136.6248 13.8552 73.5571 -43.6666 -166.4362 -0.3064 178.7212 -179.601 -0.5735 -0.1352 -179.9625 -179.9215 0.2512 0.8051 -178.8186 -179.3571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.15809999999988 AuxInfo=1/0/N:14,15,19,11,13,12,16,17,10,7,8,9,18,5,6,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:33OOO1O1C3C3C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s2s5;s8;s7;s9s11;s7;s10;s10;s13;s3s8;s1s4s16;s2;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.838655 0.000000 4.476851 4.292097 0.000000 2.192999 7.031272 5.991127 0.000000 2.357454 2.490561 3.534574 4.546217 0.000000 1.361586 3.710406 4.481293 3.455249 1.421146 0.000000 2.416424 4.158933 5.742378 4.033462 2.491427 1.412833 0.000000 2.715923 3.102683 2.385089 4.649332 1.469948 2.484804 3.808170 0.000000 3.620512 1.358923 4.243304 5.803394 1.400841 2.399130 2.817127 2.547059 0.000000 3.315645 3.818119 3.009309 4.954317 2.486079 3.328814 4.636964 1.354109 3.441165 0.000000 3.688375 3.567949 6.181223 5.448186 2.857336 2.429048 1.419804 4.325637 2.432902 5.194482 0.000000 4.145425 2.280058 5.565148 6.182586 2.473066 2.784264 2.425812 3.853018 1.432818 4.725018 1.372832 0.000000 2.809605 5.597702 6.795089 3.600829 3.782631 2.453450 1.438850 4.932866 4.254723 5.663762 2.514767 3.760218 0.000000 4.376032 4.990578 2.951549 5.618999 3.866618 4.661671 6.028003 2.494375 4.810270 1.491791 6.651054 6.154356 6.965540 0.000000 3.683587 4.111549 4.477553 5.222915 2.964363 3.572901 4.633035 2.497861 3.685204 1.493878 5.110491 4.724109 5.587753 2.519624 0.000000 2.462960 6.401872 6.800481 2.423584 4.226731 2.806764 2.425578 5.058697 5.045016 5.661363 3.738588 4.851169 1.353696 6.784888 5.661751 0.000000 3.314273 3.763318 1.215421 4.976192 2.465771 3.284205 4.552664 1.488569 3.375312 2.506661 5.088497 4.625241 5.580598 2.977936 3.889718 5.606001 0.000000 1.452860 6.146306 5.773155 1.198998 3.720235 2.454979 2.849482 4.161691 4.853082 4.650917 4.268426 5.077385 2.448361 5.596407 4.837069 1.446721 4.636951 0.000000 5.263445 1.451624 3.502092 7.387763 3.000284 4.407756 5.194838 2.882980 2.451700 3.347421 4.862150 3.665058 6.609430 4.172034 3.905879 7.210966 3.357378 6.684526 0.000000 4.578300 4.423699 7.235637 6.114003 3.949265 3.417588 2.170344 5.417292 3.429115 6.264204 1.091942 2.143687 2.748201 7.728801 6.086500 4.093408 6.146282 4.915063 5.795090 0.000000 5.234053 2.415471 6.246534 7.267634 3.436374 3.873426 3.427972 4.711968 2.167532 5.534838 2.157944 1.090030 4.667497 6.926578 5.479487 5.841578 5.427013 6.151798 3.864410 2.502772 0.000000 3.902583 6.182700 7.768484 4.539926 4.664372 3.434205 2.180435 5.915107 4.896324 6.660207 2.742709 4.108108 1.093711 8.002619 6.494172 2.136335 6.560858 3.448229 7.327295 2.522405 4.840688 0.000000 4.237768 5.840332 3.358401 5.064690 4.329898 4.836878 6.224272 3.000100 5.466408 2.143819 7.047152 6.740024 6.970985 1.102100 3.052460 6.577761 3.303672 5.266091 5.142537 8.109805 7.606673 8.044321 0.000000 4.896640 4.991586 2.219169 6.208454 4.160544 5.101987 6.477049 2.707117 4.991289 2.168677 7.013463 6.399890 7.487876 1.106285 3.426346 7.357464 2.674959 6.172523 3.976578 8.104658 7.107206 8.520469 1.766384 0.000000 5.247398 5.464950 3.874202 6.438292 4.636529 5.471745 6.778873 3.376992 5.431815 2.171659 7.320421 6.756291 7.730835 1.096120 2.641540 7.580139 4.002296 6.428370 4.553700 8.376275 7.451130 8.739207 1.767159 1.771345 0.000000 3.658967 5.127426 5.100509 4.769661 3.635984 3.879007 4.908519 3.175787 4.535481 2.142985 5.601542 5.450874 5.615944 2.833695 1.102118 5.469041 4.472028 4.564960 4.982565 6.527500 6.281755 6.540571 2.988047 3.891532 2.898604 0.000000 4.775322 4.375486 4.951912 6.295023 3.802156 4.575846 5.566299 3.269799 4.259899 2.158967 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2.494671 3.535205 4.708414 1.485628 3.128213 2.524094 5.034737 4.389726 5.849737 3.022732 3.918721 6.054535 0.000000 1.467351 6.236008 6.163982 1.245214 3.781215 2.514788 2.907701 4.283097 4.934199 4.402064 4.331395 5.156052 2.479206 5.431870 4.143974 1.457480 5.220592 0.000000 5.358492 1.479320 3.912454 7.594714 3.076292 4.450228 5.217884 3.016499 2.506931 3.661673 4.879758 3.674707 6.628147 4.538721 4.257561 7.269450 3.301567 6.777974 0.000000 4.622799 4.525890 7.340391 6.222171 3.977260 3.441630 2.181339 5.463467 3.444304 6.425257 1.095675 2.165896 2.768136 7.882731 6.367454 4.140464 6.079593 4.979303 5.801035 0.000000 5.295079 2.508610 6.229551 7.422632 3.459469 3.897598 3.450638 4.722779 2.163200 5.826305 2.180985 1.093108 4.700599 7.181414 6.061713 5.905519 5.086420 6.233104 3.863630 2.527008 0.000000 3.911195 6.276367 7.992279 4.570216 4.688868 3.451893 2.189590 5.981207 4.926299 6.640030 2.759897 4.146868 1.096503 8.010892 6.357282 2.146805 6.776334 3.470996 7.343662 2.548801 4.884572 0.000000 4.375752 5.549688 2.360630 5.481057 4.232244 4.866876 6.281102 2.787197 5.336295 2.183306 7.039593 6.646034 7.097450 1.101879 3.417002 6.786890 2.788865 5.502647 5.048420 8.119720 7.482084 8.170415 0.000000 5.155608 5.143300 2.827397 6.549537 4.417445 5.354901 6.742204 3.003628 5.254138 2.168986 7.285893 6.656322 7.741620 1.108211 3.163366 7.616538 3.247215 6.426471 4.219074 8.379380 7.356154 8.781213 1.754207 0.000000 4.551411 6.118369 3.917627 5.392146 4.682909 5.178907 6.582333 3.428418 5.838838 2.161301 7.427495 7.115359 7.300431 1.103798 2.582014 6.884535 4.076486 5.549531 5.407792 8.495115 7.981325 8.382019 1.808531 1.791538 0.000000 2.765631 5.585702 5.043495 3.592023 3.572401 3.488271 4.679114 3.157136 4.821108 2.147352 5.694240 5.751829 5.171712 2.912388 1.107742 4.729145 4.477867 3.550862 5.294392 6.653512 6.727577 6.205137 3.604360 3.758971 2.651852 0.000000 4.147683 5.225655 4.998727 5.353860 3.946582 4.404442 5.588823 3.337882 4.870206 2.160165 6.272252 5.969306 6.372889 2.704086 1.106899 6.206200 4.607071 5.170601 4.505004 7.263994 6.770143 7.348715 3.745450 3.040697 2.493662 1.779420 0.000000 2.905465 4.209177 4.989061 4.523338 2.606308 2.841563 3.868857 2.695626 3.504605 2.192422 4.534770 4.385467 4.703807 3.504524 1.101784 4.749159 4.174499 3.978229 3.968158 5.493844 5.255484 5.631597 4.315629 4.017326 3.669414 1.784474 1.801360 0.000000 3.448184 7.572615 8.115492 2.707999 5.361987 3.939739 3.470129 6.205972 6.180100 6.476107 4.690828 5.905409 2.169271 7.587136 6.081216 1.092584 7.078071 2.169617 8.357244 4.875253 6.856229 2.508593 7.654610 8.557779 7.693855 5.507064 7.064240 5.682779 0.000000 4.045996 3.026514 2.064198 6.039757 2.559524 3.492247 4.406956 2.191063 2.859789 3.462530 4.548539 3.895371 5.570147 4.120515 4.721487 5.943886 1.118563 5.334391 3.537106 5.513523 4.513819 6.390813 3.832444 4.357305 5.150471 5.246669 5.503347 4.778727 6.960918 0.000000 4.979223 2.139458 4.279389 7.121475 2.937310 4.187657 5.020090 2.889932 2.670145 3.188896 4.854459 3.829429 6.355239 4.176033 3.444735 6.902672 3.627049 6.358202 1.104127 5.799794 4.174894 7.111771 4.884372 3.933873 4.883192 4.521467 3.585219 3.091506 7.967918 4.056965 0.000000 5.440367 2.141217 2.998491 7.604983 3.298381 4.720024 5.675244 2.755709 3.056315 3.362473 5.504068 4.364008 7.054078 3.933188 4.287312 7.558247 2.670414 6.903188 1.102273 6.484756 4.648084 7.853560 4.311242 3.493687 4.896337 5.284892 4.514529 4.272033 8.645726 3.077495 1.807149 0.000000 6.412388 2.053361 4.773749 8.657401 4.099792 5.434749 6.060875 4.115443 3.303387 4.705402 5.529763 4.226716 7.484691 5.485132 5.212393 8.219959 4.285641 7.809774 1.101321 6.341026 4.140892 8.114914 6.013956 5.025706 6.326930 6.280232 5.328856 4.872890 9.302166 4.430616 1.808740 1.803306 0.000000 0.5056139 0.3398087 0.2359456 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= 214 215 215 215 215 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9289 LenP2D= 30670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.69D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -879.364986389755 -879.244647394244 0.120338995512 -879.564488874956 -0.319841480712 -879.537890481245 0.026598393711 -879.665429806667 -0.127539325422 -879.716853034068 -0.051423227400 -879.718273937905 -0.001420903837 -879.718836182031 -0.000562244126 -879.718879505503 -0.000043323472 -879.718881384707 -0.000001879204 -879.718837530706 0.000043854001 -879.718837551693 -0.000000020987 -879.718837821027 -0.000000269334 -879.718837970032 -0.000000149005 -879.718838000276 -0.000000030244 -879.718838001718 -0.000000001442 -879.718838001839 -0.000000000121 -879.718838001825 0.000000000014 -879.718838001862 -0.000000000036 -879.718838002 19 8.767274193720e+02 -4.923486850318e+03 1.732219803704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38620543e-01 -1.57912079e+00 1.14733588e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 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 0.005276093 0.000669242 -0.000041975 0.011943620 -0.005369911 0.000210816 0.057559914 0.025683916 -0.035162432 -0.032633489 0.072824060 -0.006166323 -0.011977003 -0.001531157 0.005625903 0.011968684 -0.015344845 -0.001538819 -0.004961642 -0.005870779 0.001011979 -0.004988439 -0.001250661 -0.012366157 -0.016054384 -0.020359085 0.002698574 0.007511338 0.004349011 0.008480192 -0.012696552 -0.002403452 0.001408628 0.005763944 -0.000034478 -0.000463410 0.009845550 -0.020158616 0.001791057 0.012722859 0.012672596 -0.012666655 -0.008135186 -0.007282468 0.008146999 -0.016898808 0.020277651 -0.001303236 -0.042125638 -0.016122587 0.029945612 0.017974106 -0.043333759 0.003851507 0.009683238 -0.009475067 -0.001407338 -0.001848943 -0.002124696 0.000372248 0.001811364 -0.001032512 0.000066097 -0.001815225 -0.000580824 0.000226551 -0.003160922 0.003515987 0.001252521 -0.002962381 -0.000008153 0.002929628 0.000598583 -0.000445239 0.006659095 -0.000439170 0.004464442 0.001625950 0.005473804 0.002049209 0.001971407 -0.001725304 -0.002267170 -0.000917518 -0.001200334 -0.000075542 0.000142018 -0.008970030 -0.004288279 -0.005185988 0.004221363 0.004577439 0.001900422 0.003841043 0.003600640 -0.001951525 0.006397947 0.004675086 -0.001145827 0.072824060 0.014663134 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -879.741647812935 -879.741655665349 -0.000007852414 -879.741654965194 0.000000700155 -879.741655736268 -0.000000771074 -879.741655747930 -0.000000011662 -879.741655751972 -0.000000004043 -879.741655752057 -0.000000000085 -879.741655752100 -0.000000000042 -879.741655752102 -0.000000000003 -879.741655752 9 8.755398737278e+02 -4.883580764184e+03 1.713030734991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13239 0.85925 0.95110 0.90816 1.10715 1.09923 1.21381 0.28234 0.26392 0.44765 1.13230 0.85941 0.94150 0.90368 0.95643 1.24281 1.23404 0.15173 0.41045 0.43754 1.13255 0.85913 0.97725 0.86950 1.00168 1.06513 1.29195 0.30006 0.30856 0.41718 1.13254 0.85912 0.98012 0.85281 1.27148 1.06797 1.03178 0.41476 0.21613 0.36863 1.17425 0.81382 0.73704 0.46227 0.89144 0.90257 0.83543 -0.06363 -0.07029 0.28744 1.17442 0.81358 0.76453 0.43463 0.93803 0.78090 0.81148 -0.01379 0.01694 0.19083 1.17424 0.81393 0.74807 0.41616 0.90445 0.91488 0.82781 -0.16357 -0.24889 0.21213 1.17431 0.81384 0.74105 0.46402 0.85137 0.87335 0.89150 0.13162 -0.01286 -0.05838 1.17448 0.81380 0.77057 0.38428 0.77888 0.94666 0.79024 -0.01428 -0.01351 0.19153 1.17458 0.81381 0.76755 0.43899 0.73415 0.86345 0.89815 0.10085 -0.05865 -0.04412 1.17438 0.81400 0.75110 0.58364 0.93163 0.92126 0.76077 0.15485 0.08538 0.23621 1.17433 0.81403 0.74736 0.57076 0.91344 0.92913 0.78885 0.05058 0.16118 0.24160 1.17444 0.81395 0.76020 0.53593 0.92045 0.95101 0.72335 0.06353 0.11021 0.21970 1.17419 0.81428 0.72483 0.73216 0.90745 0.87556 0.95347 0.19971 0.16677 0.22138 1.17419 0.81424 0.72440 0.74870 0.92494 0.94100 0.86981 0.19888 0.26310 0.15304 1.17433 0.81416 0.75127 0.53050 0.93170 0.89810 0.80270 0.17150 -0.01553 0.24894 1.17464 0.81380 0.79041 0.50076 0.75781 0.80831 0.91766 0.13116 0.14275 0.15459 1.17463 0.81387 0.80015 0.26565 0.77852 0.90416 0.76099 0.16053 0.06864 0.16588 1.17437 0.81428 0.74951 0.69956 0.77933 0.92993 0.91712 0.10784 0.17729 0.16842 0.51390 0.24190 0.51021 0.22801 0.51345 0.24025 0.50209 0.22623 0.50125 0.25841 0.51071 0.26869 0.50033 0.22571 0.50706 0.26343 0.51101 0.25336 0.50846 0.23728 0.51188 0.30771 0.51221 0.25887 0.51248 0.23200 0.51300 0.24487 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 O O O O 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 -0.264990 -0.269887 -0.222977 -0.195324 0.029663 0.088433 0.400788 0.130177 0.177355 0.311238 -0.413232 -0.391257 -0.272788 -0.769806 -0.812315 -0.307686 -0.191907 0.106986 -0.517659 0.244200 0.261773 0.246300 0.271676 0.240331 0.220601 0.273953 0.229503 0.235621 0.254259 0.180403 0.228925 0.255512 0.242131 0.00000 7.68329624e-02 -1.88750185e+00 1.23739988e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1953 -4.7976 3.1452 5.7399 -102.4488 -114.5505 -116.6351 11.1400 11.6102 2.7967 8.7627 -3.3391 -5.4236 11.1400 11.6102 2.7967 -60.4134 -48.0019 4.7128 0.1361 -59.9128 32.1248 -29.6173 -4.8753 2.1794 23.7886 -3044.6005 -2157.0603 -762.9516 -52.4388 342.8815 70.3222 -108.6667 346.6554 -67.9744 -974.7819 -763.9516 -526.8266 -24.9948 162.8745 -61.0608 0 -879.7416558 5.105E-9 1.454E-5 6.5148291,-2.4825197,-4.0323094,8.282296,8.6319226,2.079285 C01 [X(C15H14O4)] 0.076833 -1.8875019 1.2373999 @ 0.000037929 -0.000046435 -0.000010907 0.000003521 -0.000005551 -0.000028070 -0.000015930 -0.000015565 -0.000002186 0.000008788 -0.000007723 0.000006101 0.000011682 -0.000039263 0.000004720 -0.000011379 0.000063602 0.000000906 -0.000012956 -0.000019452 -0.000000165 -0.000016139 0.000018402 -0.000015022 -0.000021654 0.000024588 0.000016431 0.000002204 0.000002732 0.000003401 0.000001016 0.000007635 0.000005437 0.000004004 -0.000009604 -0.000002826 0.000011703 -0.000003554 0.000001237 -0.000009806 0.000007523 -0.000017694 0.000023319 -0.000003578 0.000007275 0.000005284 0.000003999 0.000005242 0.000015992 0.000031614 0.000009567 -0.000041308 0.000018365 0.000001162 0.000014380 -0.000001321 0.000027335 -0.000000683 -0.000001249 0.000000048 -0.000001578 0.000000990 -0.000000116 -0.000002105 0.000001063 0.000001448 0.000003335 -0.000005765 0.000008526 0.000005209 -0.000003452 0.000002680 0.000006928 0.000002611 0.000003886 -0.000006857 -0.000000828 -0.000007283 -0.000008272 0.000002174 0.000000123 -0.000000480 -0.000005124 0.000000428 0.000000289 0.000000492 0.000004850 -0.000004234 -0.000010379 -0.000001475 0.000009448 -0.000000645 -0.000014610 -0.000011359 -0.000001620 -0.000013194 -0.000000292 -0.000004680 0.000002744 244.15809999999988 AuxInfo=1/0/N:14,15,19,11,13,12,16,17,10,7,8,9,18,5,6,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:33OOO1O1C3C3C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s2s5;s8;s7;s9s11;s7;s10;s10;s13;s3s8;s1s4s16;s2;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000179620 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:14,15,19,11,13,12,16,17,10,7,8,9,18,5,6,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:33OOO1O1C3C3C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s2s5;s8;s7;s9s11;s7;s10;s10;s13;s3s8;s1s4s16;s2;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13571.inp" -scrdir="/scratch/" chk=000179620-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 000179620 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 16 16 16 16 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 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 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 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 (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| 0.000161 0.000043 0.038233 0.007372 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.513907e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1415.2685363421 218 512 218 68 68 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 33 33 33 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 0 244.15809999999988 AuxInfo=1/0/N:14,15,19,11,13,12,16,17,10,7,8,9,18,5,6,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:33OOO1O1C3C3C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s2s5;s8;s7;s9s11;s7;s10;s10;s13;s3s8;s1s4s16;s2;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.902164 0.000000 4.840023 4.175215 0.000000 2.307620 7.209359 6.541201 0.000000 2.402138 2.505287 3.707234 4.707278 0.000000 1.398000 3.746114 4.726991 3.599320 1.424653 0.000000 2.448512 4.226986 5.950374 4.147395 2.508502 1.427135 0.000000 2.824555 3.043909 2.459021 4.889252 1.500392 2.542124 3.866933 0.000000 3.686172 1.398087 4.309538 5.978430 1.427132 2.420150 2.835968 2.567316 0.000000 3.070174 4.093868 3.003261 4.730088 2.544110 3.255715 4.650822 1.386162 3.683715 0.000000 3.731763 3.660806 6.299352 5.569327 2.881601 2.447203 1.424386 4.369414 2.448156 5.341679 0.000000 4.203126 2.360113 5.605097 6.336177 2.492231 2.805382 2.446479 3.870806 1.426519 4.956812 1.395453 0.000000 2.814880 5.670888 7.040895 3.655683 3.798917 2.465105 1.444011 4.997482 4.278551 5.597700 2.526056 3.789671 0.000000 4.241805 5.208743 2.847198 5.477543 3.947708 4.651490 6.072542 2.550808 5.023277 1.513682 6.793817 6.358822 6.941741 0.000000 3.050512 4.691739 4.508112 4.433596 3.017402 3.342015 4.575624 2.533644 4.109644 1.510727 5.358434 5.168679 5.349918 2.549678 0.000000 2.470005 6.492392 7.130038 2.435276 4.270855 2.847756 2.466280 5.158185 5.103929 5.504237 3.782116 4.912354 1.379035 6.688300 5.183073 0.000000 3.845945 3.242043 1.266633 5.779817 2.494672 3.535205 4.708415 1.485628 3.128213 2.524094 5.034737 4.389726 5.849737 3.022732 3.918721 6.054535 0.000000 1.467351 6.236008 6.163982 1.245214 3.781214 2.514787 2.907700 4.283096 4.934198 4.402065 4.331394 5.156051 2.479206 5.431870 4.143974 1.457479 5.220591 0.000000 5.358492 1.479320 3.912454 7.594713 3.076292 4.450228 5.217884 3.016498 2.506930 3.661673 4.879757 3.674706 6.628147 4.538722 4.257561 7.269449 3.301568 6.777974 0.000000 4.622799 4.525890 7.340391 6.222171 3.977260 3.441630 2.181339 5.463466 3.444304 6.425257 1.095676 2.165895 2.768137 7.882732 6.367454 4.140464 6.079594 4.979303 5.801035 0.000000 5.295080 2.508611 6.229552 7.422631 3.459469 3.897598 3.450639 4.722779 2.163200 5.826305 2.180985 1.093108 4.700599 7.181414 6.061714 5.905518 5.086421 6.233104 3.863631 2.527008 0.000000 3.911195 6.276366 7.992279 4.570215 4.688867 3.451894 2.189589 5.981206 4.926298 6.640030 2.759897 4.146868 1.096503 8.010892 6.357282 2.146805 6.776333 3.470996 7.343661 2.548801 4.884571 0.000000 4.375752 5.549687 2.360629 5.481057 4.232244 4.866876 6.281102 2.787197 5.336294 2.183305 7.039592 6.646033 7.097450 1.101878 3.417001 6.786889 2.788865 5.502647 5.048419 8.119720 7.482084 8.170415 0.000000 5.155609 5.143300 2.827396 6.549538 4.417445 5.354902 6.742205 3.003629 5.254138 2.168986 7.285893 6.656323 7.741620 1.108212 3.163366 7.616538 3.247215 6.426471 4.219075 8.379380 7.356155 8.781214 1.754207 0.000000 4.551411 6.118369 3.917626 5.392147 4.682910 5.178907 6.582334 3.428419 5.838839 2.161302 7.427495 7.115359 7.300431 1.103798 2.582015 6.884535 4.076485 5.549531 5.407792 8.495115 7.981326 8.382019 1.808531 1.791538 0.000000 2.765632 5.585702 5.043495 3.592023 3.572401 3.488271 4.679114 3.157137 4.821108 2.147352 5.694240 5.751829 5.171712 2.912387 1.107742 4.729145 4.477867 3.550862 5.294392 6.653512 6.727577 6.205137 3.604359 3.758972 2.651853 0.000000 4.147683 5.225655 4.998727 5.353860 3.946582 4.404442 5.588823 3.337883 4.870206 2.160165 6.272251 5.969306 6.372889 2.704086 1.106899 6.206200 4.607071 5.170601 4.505004 7.263994 6.770144 7.348715 3.745450 3.040697 2.493662 1.779421 0.000000 2.905466 4.209177 4.989061 4.523338 2.606308 2.841563 3.868857 2.695627 3.504604 2.192423 4.534769 4.385467 4.703807 3.504525 1.101785 4.749159 4.174499 3.978229 3.968157 5.493844 5.255484 5.631597 4.315629 4.017327 3.669415 1.784475 1.801361 0.000000 3.448184 7.572615 8.115493 2.707999 5.361988 3.939739 3.470129 6.205972 6.180100 6.476108 4.690829 5.905409 2.169270 7.587136 6.081217 1.092585 7.078071 2.169617 8.357243 4.875253 6.856229 2.508593 7.654610 8.557780 7.693855 5.507064 7.064241 5.682779 0.000000 4.045996 3.026513 2.064199 6.039758 2.559525 3.492247 4.406956 2.191063 2.859789 3.462529 4.548538 3.895371 5.570148 4.120515 4.721487 5.943886 1.118563 5.334391 3.537106 5.513523 4.513820 6.390813 3.832444 4.357305 5.150471 5.246669 5.503347 4.778727 6.960918 0.000000 4.979223 2.139458 4.279389 7.121475 2.937310 4.187657 5.020090 2.889932 2.670145 3.188895 4.854459 3.829429 6.355239 4.176033 3.444734 6.902672 3.627049 6.358202 1.104127 5.799794 4.174895 7.111771 4.884371 3.933873 4.883192 4.521467 3.585218 3.091506 7.967918 4.056966 0.000000 5.440368 2.141217 2.998491 7.604984 3.298381 4.720024 5.675245 2.755709 3.056315 3.362473 5.504068 4.364008 7.054078 3.933189 4.287312 7.558247 2.670415 6.903188 1.102274 6.484757 4.648084 7.853560 4.311241 3.493688 4.896338 5.284892 4.514529 4.272033 8.645726 3.077495 1.807150 0.000000 6.412389 2.053362 4.773749 8.657402 4.099792 5.434749 6.060876 4.115443 3.303388 4.705402 5.529763 4.226716 7.484692 5.485133 5.212393 8.219959 4.285642 7.809774 1.101322 6.341026 4.140893 8.114914 6.013956 5.025707 6.326931 6.280233 5.328856 4.872890 9.302167 4.430616 1.808741 1.803306 0.000000 C15H14O4 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 0 244.15809999999988 AuxInfo=1/0/N:14,15,19,11,13,12,16,17,10,7,8,9,18,5,6,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:33OOO1O1C3C3C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s2s5;s8;s7;s9s11;s7;s10;s10;s13;s3s8;s1s4s16;s2;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5056139 0.3398087 0.2359456 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= 10153 NPrTT= 52444 LenC2= 9289 LenP2D= 30670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.69D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -879.395597340603 -879.133348110797 0.262249229806 -879.564523464439 -0.431175353642 -879.605252544681 -0.040729080243 -879.715347173670 -0.110094628989 -879.737756594376 -0.022409420706 -879.741039808594 -0.003283214218 -879.741617408359 -0.000577599765 -879.741701993231 -0.000084584871 -879.741709986159 -0.000007992928 -879.741747308052 -0.000037321893 -879.741746962003 0.000000346049 -879.741747712720 -0.000000750717 -879.741747775940 -0.000000063220 -879.741747847660 -0.000000071720 -879.741747852759 -0.000000005099 -879.741747853088 -0.000000000329 -879.741747853137 -0.000000000050 -879.741747853133 0.000000000005 -879.741747853 19 8.755392245231e+02 -4.883579135737e+03 1.713029627018e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185686. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 6.60D+02 1.88D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.96D+02 2.10D+00. 99 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 1.24D+00 1.08D-01. 99 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 9.60D-04 2.37D-03. 72 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 1.50D-07 3.18D-05. 13 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 1.56D-11 3.34D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 3.27D-15 5.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 483 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.327 -14.702 215.249 -1.268 -6.807 112.859 469.579 -90.362 503.328 13.311 -21.202 207.522 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2702.900S Sat Oct 7 13:40:43 2017 -18.82706 -18.80832 -18.76324 -18.75683 -10.03756 -9.99816 -9.99361 -9.98015 -9.96007 -9.95139 -9.94899 -9.94359 -9.94267 -9.93677 -9.93595 -9.92589 -9.92531 -9.90238 -9.89406 -1.01796 -0.98251 -0.95264 -0.94508 -0.81009 -0.77586 -0.75394 -0.71315 -0.70714 -0.66643 -0.64690 -0.63494 -0.60133 -0.59546 -0.57164 -0.55717 -0.51423 -0.49415 -0.47556 -0.46320 -0.45753 -0.43636 -0.42864 -0.42354 -0.41932 -0.41139 -0.40594 -0.39805 -0.39546 -0.37743 -0.37290 -0.36907 -0.35887 -0.35462 -0.35321 -0.34923 -0.33629 -0.33361 -0.32526 -0.32173 -0.31544 -0.30502 -0.29231 -0.26199 -0.24379 -0.23732 -0.22247 -0.21079 -0.19965 -0.10928 -0.09922 -0.06244 -0.04609 0.00870 0.02134 0.03052 0.04787 0.07240 0.09004 0.09076 0.09496 0.10307 0.10500 0.11976 0.12595 0.12766 0.13427 0.13844 0.14480 0.15033 0.15098 0.15469 0.16638 0.17043 0.17462 0.18317 0.19466 0.19751 0.20600 0.21188 0.22078 0.22586 0.23298 0.24359 0.24941 0.25287 0.26015 0.26559 0.26920 0.28083 0.28691 0.29555 0.29830 0.30537 0.31061 0.31197 0.32048 0.33425 0.34274 0.35062 0.35257 0.35530 0.36234 0.36600 0.37325 0.37557 0.38525 0.39669 0.39964 0.41797 0.42123 0.42794 0.43154 0.45380 0.46479 0.47215 0.47488 0.48487 0.49253 0.50673 0.51438 0.52349 0.53327 0.54356 0.55563 0.56267 0.58370 0.59224 0.61302 0.62384 0.63722 0.65546 0.70297 0.71009 0.72335 0.74267 0.74922 0.75260 0.76598 0.79670 0.81593 0.84423 0.85676 0.86562 0.88146 0.88964 0.90866 0.91354 0.92468 0.93236 0.94983 0.95489 0.96781 0.97768 0.99454 1.01919 1.05573 1.06808 1.07226 1.09604 1.10464 1.12031 1.13324 1.13645 1.14393 1.16320 1.17600 1.18823 1.19872 1.23402 1.25303 1.27831 1.33086 1.34247 1.37152 1.41615 1.66297 1.71064 1.73091 1.80438 22.26861 22.42169 22.47505 22.50676 22.50914 22.55896 22.56796 22.58381 22.61703 22.63318 22.65130 22.70107 22.71895 22.74243 22.78131 41.50662 41.54517 41.54995 41.55626 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 O O O O 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 -0.264930 -0.269852 -0.222911 -0.195363 0.029048 0.088143 0.400926 0.130392 0.177452 0.311233 -0.413045 -0.391153 -0.272863 -0.769767 -0.812407 -0.307679 -0.192214 0.107206 -0.517586 0.244190 0.261803 0.246346 0.271650 0.240312 0.220595 0.273963 0.229523 0.235663 0.254290 0.180493 0.228920 0.255498 0.242123 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 O O O O C C C C C C C C C C C C C C C -0.264930 -0.269852 -0.222911 -0.195363 0.029048 0.088143 0.400926 0.130392 0.177452 0.311233 -0.168854 -0.129350 -0.026517 -0.037210 -0.073259 -0.053389 -0.011720 0.107206 0.208955 0.00000 2.75311004e-01 1.68630818e+00 1.47606257e+00 2.36326989e+02 -1.47017469e+01 2.15248519e+02 -1.26809002e+00 -6.80657904e+00 1.12858749e+02 -5.3778 0.0004 0.0005 0.0006 3.2912 9.1727 40.1668 51.3699 64.2920 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 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 40.0845 51.2244 64.2727 73.0251 86.8894 97.2176 122.6965 125.3818 165.7913 170.5989 192.1764 196.4352 204.6602 228.5731 263.4353 299.7821 301.7253 351.0453 371.8451 401.2320 408.2445 415.7366 434.4475 455.0073 479.4412 519.9481 557.1529 600.4508 618.6147 625.6167 679.3123 689.9874 711.5698 724.6364 773.4381 778.1352 813.7464 844.1366 850.7400 916.0263 927.2146 955.9710 957.6452 979.6387 983.0586 987.5569 1012.4802 1041.1076 1076.4264 1094.4825 1109.5904 1141.8590 1147.2161 1158.2999 1200.3560 1222.2506 1250.4553 1251.2310 1275.9247 1380.2877 1383.3786 1390.2168 1393.5147 1394.5675 1405.9967 1435.9546 1443.6776 1448.3436 1452.7313 1455.2226 1467.2844 1474.1743 1475.3857 1540.5942 1558.2522 1600.7669 1609.8877 1631.6131 1688.8664 2886.3465 2971.2244 2980.0007 2990.0663 3048.1016 3059.4756 3097.2451 3100.0951 3106.3199 3115.9048 3133.9512 3140.3071 3179.7017 3188.7109 5.2109 2.9792 3.3623 2.0698 2.7992 5.0668 2.9321 4.0004 4.0500 1.4867 2.3504 2.1412 1.3776 2.5571 5.1460 4.1861 4.8746 4.2474 4.4713 4.2580 4.6054 3.2271 4.1999 7.1171 5.5150 3.5600 4.2107 3.8205 8.6500 4.5491 6.2294 4.2553 4.9427 7.5433 6.9829 5.3131 1.5854 4.8775 1.6161 6.0140 1.4020 2.6264 1.3379 1.5483 1.5277 1.3412 3.7175 3.1113 1.7916 2.4488 1.2340 3.0420 1.4715 1.3825 2.0526 1.8110 2.4643 3.9933 3.6166 3.8902 1.2856 1.8479 1.1834 1.7168 2.8977 1.3815 1.1158 1.0791 1.1091 1.0791 1.0811 1.9849 1.2133 7.5851 6.2359 7.4984 6.9899 6.1902 10.8205 1.0849 1.0375 1.0404 1.0291 1.0961 1.0914 1.0988 1.1051 1.1002 1.1044 1.0907 1.0899 1.0956 1.0954 0.0049 0.0046 0.0082 0.0065 0.0125 0.0282 0.0260 0.0371 0.0656 0.0255 0.0511 0.0487 0.0340 0.0787 0.2104 0.2217 0.2615 0.3084 0.3643 0.4039 0.4522 0.3286 0.4671 0.8681 0.7469 0.5671 0.7701 0.8116 1.9503 1.0490 1.6937 1.1936 1.4745 2.3337 2.4611 1.8954 0.6186 2.0477 0.6891 2.9732 0.7102 1.4142 0.7229 0.8755 0.8698 0.7707 2.2453 1.9870 1.2231 1.7283 0.8951 2.3369 1.1410 1.0928 1.7425 1.5940 2.2703 3.6835 3.4689 4.3668 1.4496 2.1043 1.3540 1.9673 3.3749 1.6783 1.3702 1.3337 1.3791 1.3463 1.3713 2.5415 1.5561 10.6069 8.9212 11.3208 10.6736 9.7094 18.1839 5.3251 5.3966 5.4433 5.4209 5.9999 6.0193 6.2106 6.2575 6.2548 6.3176 6.3115 6.3329 6.5266 6.5624 2.2084 1.0848 0.2970 4.2282 7.4889 0.5488 1.8199 3.2783 4.3527 2.8343 3.5116 1.6022 3.3193 0.1575 3.0347 8.1170 3.3587 3.0480 4.6582 1.8425 1.4552 0.0133 9.7924 14.2817 4.7654 2.6637 0.7772 1.9305 11.2038 6.7830 0.6154 6.1889 17.6058 37.2467 11.9899 12.9054 2.4728 26.1194 85.5472 20.8434 6.0761 28.7953 0.2710 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