Gaussian 09 GINC-KIMIK2031 CBGUSER 000141456 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.13789999999995 0 1 AuxInfo=1/0/N:6,7,15,14,12,13,10,11,5,4,8,3,9,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.1/rA:33OO1CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s1s2s3;s8;s8;s10;s11;s12s13;s1;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8519.inp" -scrdir="/scratch/" chk=000141456.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000141456 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 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 15 15 15 9 15 9 4 5 9 16 6 7 17 8 18 19 20 21 22 23 24 25 10 11 12 26 13 27 14 28 14 29 30 31 32 33 1.3657 1.4308 1.2242 1.5508 1.5434 1.5254 1.0995 1.5311 1.5325 1.099 1.5117 1.0983 1.0962 1.0939 1.095 1.0956 1.0954 1.0945 1.0953 1.3849 1.3849 1.3949 1.0854 1.3948 1.0861 1.3948 1.0861 1.395 1.0861 1.086 1.0942 1.0941 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 4 5 5 9 3 3 3 6 6 7 3 3 3 8 8 18 4 4 4 20 20 21 4 4 4 23 23 24 5 5 10 1 1 2 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 1 1 31 31 32 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 5 9 16 9 16 16 6 7 17 7 17 17 8 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 10 11 11 2 3 3 12 26 26 13 27 27 14 28 28 14 29 29 13 30 30 31 32 33 32 33 33 115.4916 112.1379 111.8895 107.9814 110.1707 108.2191 106.1711 114.3399 111.6541 108.0623 109.8159 106.2681 106.22 112.7833 110.6675 110.5759 109.3351 107.6752 105.5047 111.5586 110.9972 110.9405 108.4503 106.7738 107.9464 110.8665 111.6653 110.9752 107.0879 107.9127 108.161 119.2733 119.2802 121.4465 125.7068 109.639 124.654 119.2833 121.6234 119.0842 119.2698 121.2566 119.4734 119.9963 120.0018 120.0015 120.0082 120.009 119.9828 119.9959 120.0009 120.0032 110.3584 110.1715 108.1032 110.7106 108.6917 108.7368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 15 15 9 9 9 5 5 5 9 9 9 16 16 16 4 4 4 9 9 9 16 16 16 4 4 5 5 16 16 3 3 3 7 7 7 17 17 17 3 3 3 6 6 6 17 17 17 3 3 18 18 19 19 5 5 11 11 5 5 10 10 8 8 26 26 8 8 27 27 10 10 28 28 11 11 29 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 3 31 32 33 6 7 17 6 7 17 6 7 17 8 18 19 8 18 19 8 18 19 1 2 1 2 1 2 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 10 11 10 11 10 11 12 26 12 26 13 27 13 27 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 30 -0.0021 179.844 60.0085 -62.551 178.7552 53.8391 179.2838 -64.255 178.2166 -56.3387 60.1225 -65.2985 60.1463 176.6075 -177.7201 59.4428 -57.0945 56.9533 -65.8837 177.579 -58.7223 178.4406 61.9034 -62.3273 117.5208 63.1406 -117.0113 -179.9023 -0.0542 -66.4917 54.5813 174.5982 167.1031 -71.8239 48.193 52.6188 173.6918 -66.2913 179.3199 59.9928 -60.7692 -52.7706 -172.0978 67.1402 61.7444 -57.5827 -178.3447 -89.9753 90.0012 33.6027 -146.4208 147.754 -32.2696 179.9835 -1.1179 0.0076 178.9062 -179.9819 -0.1536 -0.0059 179.8223 -0.0066 179.7645 -178.9335 0.8377 0.0033 179.9706 -179.828 0.1392 0.0042 179.9529 -179.767 0.1817 -0.0025 -179.9512 -179.9698 0.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 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= 8001 NPrTT= 40272 LenC2= 7474 LenP2D= 24917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.69D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00177 0.00305 0.00336 0.00404 0.00481 0.00917 0.01609 0.02147 0.02156 0.02156 0.02158 0.02163 0.02185 0.02224 0.02232 0.02271 0.03588 0.03778 0.03863 0.04589 0.04780 0.04882 0.05061 0.05387 0.05429 0.05514 0.05546 0.05619 0.06133 0.08978 0.10415 0.10698 0.12897 0.14328 0.15928 0.15987 0.16000 0.16000 0.16000 0.16001 0.16006 0.16007 0.16020 0.16026 0.16079 0.16142 0.16378 0.16738 0.17258 0.19282 0.21460 0.22003 0.22025 0.22745 0.23458 0.24465 0.24963 0.25139 0.27255 0.28000 0.29019 0.29421 0.29906 0.31143 0.32880 0.33752 0.33863 0.34135 0.34191 0.34220 0.34228 0.34249 0.34300 0.34328 0.34371 0.34459 0.34791 0.35130 0.35267 0.35272 0.35287 0.35424 0.35905 0.40071 0.42355 0.43351 0.46409 0.47079 0.47884 0.49935 0.50544 0.96628 RFO step: Lambda=-3.50277523D-08. 1 2 3 0.00207757 0.00000267 0.00000000 0.00000239 0.00000002 0.00000002 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.65280 2.80053 2.36361 2.96303 2.95383 2.88468 2.09332 2.92489 2.92579 2.09598 2.87840 2.08857 2.08882 2.08651 2.09262 2.08924 2.08902 2.08771 2.09125 2.68014 2.68239 2.67151 2.07268 2.66864 2.07447 2.67116 2.07146 2.67348 2.07123 2.07084 2.08464 2.08475 2.07728 2.01395 1.96460 1.92828 1.89286 1.92932 1.90579 1.83818 1.94590 1.94030 1.87020 1.91819 1.89658 1.89074 1.98187 1.88780 1.88039 1.92387 1.90805 1.87868 1.96565 1.93489 1.92100 1.88722 1.87396 1.87796 1.92670 1.95599 1.93661 1.88000 1.88399 1.87785 2.11043 2.10602 2.06669 2.13429 1.93995 2.20881 2.10995 2.07858 2.09465 2.11044 2.08468 2.08805 2.09692 2.09224 2.09402 2.09666 2.09286 2.09366 2.08570 2.09942 2.09806 1.92168 1.92627 1.83112 1.90174 1.94249 1.94002 0.02509 -3.13270 1.05826 -1.04189 -3.13313 1.06204 -3.07412 -1.01115 -3.05496 -0.90793 1.15503 -1.04855 1.09848 -3.12174 3.12171 0.98050 -1.04567 0.95611 -1.18511 3.07191 -1.05830 3.08367 1.05750 -1.18137 1.94318 1.00495 -2.15369 3.06127 -0.09737 -1.11215 1.00499 3.08062 3.01143 -1.15462 0.92101 0.94522 3.06236 -1.14519 -3.14064 1.04696 -1.05272 -0.97778 -3.07336 1.11014 1.09202 -1.00356 -3.10324 -1.79959 1.33158 0.32161 -2.83040 2.38336 -0.76865 3.13124 -0.01238 -0.00016 3.13940 -3.12921 0.01727 0.00222 -3.13448 -0.00199 3.13679 -3.14153 -0.00275 -0.00214 -3.14060 3.13455 -0.00391 0.00208 3.14099 -3.13670 0.00221 -0.00004 -3.13895 3.13842 -0.00050 0.00001 0.00004 -0.00009 0.00000 0.00004 -0.00004 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 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 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 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00006 0.00000 0.00013 -0.00005 -0.00002 -0.00004 -0.00001 -0.00003 -0.00021 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00003 -0.00004 0.00000 0.00001 -0.00002 -0.00006 0.00000 -0.00006 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00004 -0.00010 -0.00006 0.00010 -0.00004 0.00004 -0.00008 0.00005 0.00002 -0.00008 -0.00004 0.00003 0.00000 0.00007 0.00005 -0.00005 -0.00011 0.00008 0.00002 0.00000 -0.00002 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0.00005 -0.00004 -0.00004 0.00008 -0.00009 0.00000 0.00002 -0.00002 0.00001 0.00008 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00009 -0.00002 0.00000 0.00004 -0.00007 -0.00001 0.00006 0.00006 -0.00001 -0.00001 0.00002 -0.00002 -0.00005 0.00002 0.00001 -0.00005 -0.00003 0.00007 -0.00002 -0.00002 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00013 -0.00008 -0.00005 -0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00004 0.00000 0.00007 -0.00009 0.00000 0.00019 0.00016 0.00169 0.00159 0.00157 -0.00075 -0.00069 -0.00076 -0.00086 -0.00079 -0.00087 -0.00075 -0.00069 -0.00076 -0.00008 -0.00006 -0.00002 -0.00001 0.00001 0.00005 -0.00004 -0.00003 0.00002 0.00023 0.00020 0.00015 0.00012 0.00014 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0.00001 -0.00003 0.00001 -0.00004 0.00003 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00016 0.00004 0.00002 -0.00002 -0.00001 0.00013 0.00020 0.00047 0.00324 0.00334 0.00315 -0.00146 -0.00140 -0.00146 -0.00149 -0.00143 -0.00149 -0.00130 -0.00123 -0.00129 -0.00099 -0.00107 -0.00094 -0.00103 -0.00111 -0.00099 -0.00110 -0.00118 -0.00105 0.00078 0.00107 0.00072 0.00101 0.00066 0.00095 -0.00163 -0.00158 -0.00161 -0.00161 -0.00156 -0.00159 -0.00165 -0.00161 -0.00164 -0.00206 -0.00215 -0.00214 -0.00198 -0.00206 -0.00205 -0.00195 -0.00204 -0.00203 -0.00059 -0.00058 -0.00055 -0.00054 -0.00049 -0.00049 0.00002 0.00006 0.00001 0.00006 0.00002 -0.00008 0.00002 -0.00007 -0.00002 -0.00004 -0.00007 -0.00009 -0.00005 -0.00005 0.00005 0.00005 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00004 0.00004 0.00005 2.65276 2.80058 2.36363 2.96299 2.95404 2.88455 2.09330 2.92487 2.92576 2.09596 2.87828 2.08858 2.08882 2.08649 2.09262 2.08924 2.08901 2.08768 2.09126 2.68015 2.68236 2.67147 2.07267 2.66862 2.07446 2.67115 2.07145 2.67346 2.07123 2.07083 2.08465 2.08473 2.07726 2.01394 1.96452 1.92838 1.89286 1.92928 1.90570 1.83829 1.94598 1.94021 1.87015 1.91824 1.89657 1.89077 1.98194 1.88776 1.88022 1.92391 1.90814 1.87866 1.96561 1.93492 1.92101 1.88726 1.87396 1.87792 1.92673 1.95605 1.93653 1.88002 1.88395 1.87785 2.11039 2.10608 2.06667 2.13432 1.93996 2.20878 2.10996 2.07854 2.09469 2.11045 2.08470 2.08803 2.09693 2.09222 2.09404 2.09668 2.09283 2.09368 2.08567 2.09944 2.09807 1.92152 1.92632 1.83114 1.90171 1.94248 1.94015 0.02529 -3.13223 1.06150 -1.03854 -3.12998 1.06058 -3.07551 -1.01261 -3.05645 -0.90936 1.15355 -1.04985 1.09724 -3.12304 3.12073 0.97943 -1.04661 0.95507 -1.18623 3.07092 -1.05939 3.08249 1.05645 -1.18059 1.94424 1.00567 -2.15268 3.06193 -0.09642 -1.11378 1.00340 3.07901 3.00982 -1.15618 0.91943 0.94357 3.06075 -1.14682 3.14048 1.04481 -1.05486 -0.97976 -3.07543 1.10809 1.09007 -1.00560 -3.10527 -1.80018 1.33100 0.32106 -2.83094 2.38286 -0.76914 3.13126 -0.01231 -0.00015 3.13946 -3.12919 0.01720 0.00225 -3.13455 -0.00201 3.13675 3.14158 -0.00285 -0.00219 -3.14065 3.13460 -0.00386 0.00208 3.14098 -3.13668 0.00223 -0.00001 -3.13891 3.13846 -0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000011 0.007920 0.002078 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.220506e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 15 15 15 9 15 9 4 5 9 16 6 7 17 8 18 19 20 21 22 23 24 25 10 11 12 26 13 27 14 28 14 29 30 31 32 33 1.4038 1.482 1.2508 1.568 1.5631 1.5265 1.1077 1.5478 1.5483 1.1091 1.5232 1.1052 1.1054 1.1041 1.1074 1.1056 1.1055 1.1048 1.1066 1.4183 1.4195 1.4137 1.0968 1.4122 1.0978 1.4135 1.0962 1.4147 1.096 1.0958 1.1031 1.1032 1.0993 -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 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 9 4 4 4 5 5 9 3 3 3 6 6 7 3 3 3 8 8 18 4 4 4 20 20 21 4 4 4 23 23 24 5 5 10 1 1 2 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 1 1 31 31 32 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 5 9 16 9 16 16 6 7 17 7 17 17 8 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 10 11 11 2 3 3 12 26 26 13 27 27 14 28 28 14 29 29 13 30 30 31 32 33 32 33 33 115.3907 112.5635 110.4824 108.4529 110.5419 109.1938 105.3199 111.4916 111.1712 107.1548 109.9044 108.6659 108.3317 113.5525 108.1628 107.7384 110.2295 109.3233 107.6404 112.6236 110.8609 110.0651 108.1295 107.3701 107.599 110.3917 112.0698 110.9595 107.7162 107.9448 107.593 120.9188 120.6658 118.4128 122.2861 111.1509 126.5557 120.8913 119.0939 120.0147 120.9196 119.4434 119.6365 120.1446 119.8764 119.9788 120.13 119.9118 119.958 119.5016 120.2882 120.2101 110.1039 110.3672 104.9157 108.9615 111.2962 111.1549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 15 15 9 9 9 5 5 5 9 9 9 16 16 16 4 4 4 9 9 9 16 16 16 4 4 5 5 16 16 3 3 3 7 7 7 17 17 17 3 3 3 6 6 6 17 17 17 3 3 18 18 19 19 5 5 11 11 5 5 10 10 8 8 26 26 8 8 27 27 10 10 28 28 11 11 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 9 9 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 3 31 32 33 6 7 17 6 7 17 6 7 17 8 18 19 8 18 19 8 18 19 1 2 1 2 1 2 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 10 11 10 11 10 11 12 26 12 26 13 27 13 27 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 1.4375 -179.4905 60.6341 -59.6957 -179.5153 60.8503 -176.134 -57.9347 -175.0366 -52.0208 66.1785 -60.0777 62.938 -178.8627 178.8611 56.1783 -59.9124 54.7808 -67.902 176.0073 -60.636 176.6812 60.5905 -67.6876 111.3357 57.5793 -123.3974 175.3979 -5.5788 -63.7218 57.5814 176.5064 172.542 -66.1548 52.7702 54.1574 175.4605 -65.6145 180.0547 59.9864 -60.3163 -56.0224 -176.0907 63.6066 62.5683 -57.5 -177.8027 -103.1092 76.2941 18.4269 -162.1698 136.5562 -44.0405 179.4071 -0.7092 -0.0093 179.8744 -179.2905 0.9897 0.1274 -179.5924 -0.1138 179.7251 180.0035 -0.1576 -0.1227 -179.9432 179.5965 -0.2239 0.1191 179.9656 -179.7196 0.1269 -0.0022 -179.8488 179.8182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:6,7,15,14,12,13,10,11,5,4,8,3,9,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.1/rA:33OO1CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s1s2s3;s8;s8;s10;s11;s12s13;s1;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.305537 0.000000 2.364764 2.439082 0.000000 2.927895 3.501751 1.550831 0.000000 2.898689 3.467103 1.543376 2.567297 0.000000 4.331922 4.847324 2.589756 1.531150 3.045202 0.000000 3.510984 3.562510 2.551042 1.532548 3.927322 2.506808 0.000000 3.493201 3.533588 2.544492 3.920320 1.511749 4.450184 5.094904 0.000000 1.365699 1.224236 1.525352 2.548652 2.516395 3.932212 3.001104 2.977242 0.000000 3.339860 3.593253 3.353771 4.730662 2.500151 5.514125 5.813370 1.384891 3.168229 0.000000 4.747316 4.284677 3.354131 4.701698 2.500282 4.951925 5.782762 1.384942 3.979962 2.416036 0.000000 4.539020 4.391148 4.578960 6.035022 3.781998 6.787230 7.032575 2.398605 4.279672 1.394865 2.789908 0.000000 5.655386 4.972689 4.579048 6.012187 3.781901 6.338813 7.007145 2.398403 4.910848 2.789600 1.394772 2.416027 0.000000 5.569311 5.018981 5.082037 6.580700 4.281336 7.138255 7.557114 2.769587 5.035380 2.415893 2.416135 1.394821 1.395025 0.000000 1.430763 2.712332 3.696374 4.252706 4.219773 5.710595 4.532229 4.511783 2.365192 3.978003 5.749224 4.910990 6.430027 6.072742 0.000000 3.276107 2.528169 1.099503 2.160270 2.156854 2.859643 2.769542 2.763228 2.114187 3.750735 3.123748 4.771152 4.295594 4.995614 4.470319 0.000000 2.598283 3.877972 2.160956 1.098993 2.820355 2.120136 2.120709 4.224962 2.770284 4.810053 5.226225 6.181455 6.510396 6.916305 3.866183 3.056841 0.000000 2.651005 3.926133 2.187387 2.818834 1.098253 3.358534 4.244011 2.142653 2.817863 2.638826 3.336989 4.003817 4.494575 4.759185 3.921675 3.076807 2.628470 0.000000 3.902636 4.382683 2.184711 2.798294 1.096232 2.677635 4.222293 2.119775 3.473438 3.323239 2.603202 4.475045 3.969555 4.731088 5.269067 2.509633 3.169863 1.746870 0.000000 4.517010 5.326879 2.915705 2.184465 2.788692 1.093882 3.462492 4.203230 4.295568 5.264423 4.729284 6.541005 6.118408 6.902600 5.930870 3.337660 2.422127 2.919215 2.195488 0.000000 4.929183 4.968511 2.816842 2.178269 3.311990 1.094963 2.858789 4.501176 4.246850 5.711448 4.701965 6.865716 6.051780 7.010022 6.299874 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13231 0.85934 0.94607 0.87914 1.25954 1.02384 1.17255 0.46169 0.17045 0.34032 1.13249 0.85916 0.97514 0.84557 1.01310 1.28884 1.09475 0.35545 0.38790 0.25067 1.17430 0.81394 0.72840 0.60749 0.87584 0.84906 0.91481 0.02467 0.05012 0.11805 1.17430 0.81414 0.72503 0.54069 0.84520 0.87764 0.90135 0.04087 0.02945 0.09190 1.17421 0.81408 0.71917 0.71940 0.86747 0.93391 0.89580 0.08339 0.25871 0.17188 1.17422 0.81429 0.72573 0.69393 0.92564 0.87569 0.92328 0.23212 0.13893 0.24044 1.17422 0.81426 0.72531 0.69495 0.89862 0.92441 0.90103 0.18665 0.23765 0.17872 1.17434 0.81386 0.75730 0.36034 0.89619 0.90748 0.80987 -0.10829 -0.17873 0.06045 1.17458 0.81378 0.80529 0.26121 0.72995 0.91676 0.81427 0.18394 0.04222 0.07549 1.17433 0.81397 0.75282 0.52795 0.91457 0.90976 0.82250 0.08806 0.15481 0.24666 1.17433 0.81400 0.75153 0.53243 0.91096 0.91725 0.81510 0.09942 0.22077 0.20137 1.17438 0.81409 0.75562 0.50932 0.90877 0.91423 0.80192 0.03336 0.15886 0.17161 1.17438 0.81410 0.75648 0.50450 0.91073 0.90747 0.80577 0.06353 0.07610 0.22073 1.17437 0.81414 0.75487 0.51774 0.92245 0.89698 0.80838 0.15776 0.01868 0.18168 1.17427 0.81432 0.75010 0.65973 0.98602 0.69745 0.98579 0.20244 0.05398 0.20492 0.51536 0.22959 0.51969 0.24886 0.51500 0.25247 0.51905 0.24913 0.51797 0.25264 0.51484 0.27351 0.51413 0.26754 0.51537 0.27115 0.51754 0.24928 0.51436 0.26849 0.52160 0.22847 0.52129 0.23788 0.52162 0.25046 0.52123 0.25076 0.52072 0.24793 0.51396 0.24352 0.51447 0.24478 0.51650 0.25026 -0.8196 0.0697 -1.8942 2.0651 -84.5589 -79.9227 -96.7299 0.1332 3.5304 -7.2724 2.5116 7.1478 -9.6594 0.1332 3.5304 -7.2724 41.1569 35.4201 -7.2674 5.6724 10.2204 13.5381 8.6436 -5.1463 -7.7539 -5.1961 -2983.1369 -1223.8783 -417.7119 -8.3339 70.6607 -86.7036 -37.0173 6.2261 -10.7880 -702.9011 -612.4075 -288.1229 -19.7373 13.9922 -9.9615 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 0 188.13789999999995 AuxInfo=1/0/N:6,7,15,14,12,13,10,11,5,4,8,3,9,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.1/rA:33OO1CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s1s2s3;s8;s8;s10;s11;s12s13;s1;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326115 0.000000 2.418122 2.483754 0.000000 3.012729 3.491985 1.567968 0.000000 2.909628 3.566933 1.563102 2.604355 0.000000 4.449175 4.812835 2.575348 1.547788 3.100260 0.000000 3.544793 3.454363 2.570824 1.548260 3.970207 2.534651 0.000000 3.437399 3.676922 2.581888 3.972483 1.523186 4.513233 5.151119 0.000000 1.403799 1.250767 1.526509 2.542406 2.539298 3.917521 2.944626 3.003463 0.000000 3.429268 4.034772 3.549484 4.890275 2.559610 5.647157 6.006477 1.418271 3.442256 0.000000 4.611708 4.203825 3.310861 4.736005 2.557425 5.032500 5.781618 1.419457 3.850703 2.437657 0.000000 4.585701 4.810557 4.763730 6.200106 3.862050 6.933499 7.225955 2.463500 4.515141 1.413701 2.819708 0.000000 5.526184 4.951126 4.586475 6.077132 3.859590 6.440186 7.037582 2.463558 4.832364 2.820158 1.412184 2.443174 0.000000 5.520014 5.224516 5.192849 6.709784 4.374845 7.276341 7.682001 2.851708 5.117083 2.450224 2.449796 1.413517 1.414747 0.000000 1.481979 2.722102 3.786774 4.370437 4.286961 5.865421 4.571434 4.495493 2.439471 4.120262 5.601283 4.981285 6.262657 5.998442 0.000000 3.324590 2.566915 1.107736 2.187496 2.192916 2.801239 2.819125 2.835927 2.109703 3.995018 3.064829 5.012690 4.304419 5.143842 4.543310 0.000000 2.713960 3.911100 2.171321 1.109144 2.794090 2.173642 2.169681 4.209708 2.800935 4.881824 5.223578 6.262539 6.531472 6.979301 4.038523 3.081795 0.000000 2.636976 4.004077 2.177576 2.793392 1.105222 3.406371 4.209509 2.169292 2.825991 2.664603 3.448223 4.068652 4.620338 4.871925 3.987299 3.090620 2.526487 0.000000 3.931485 4.452026 2.172075 2.816749 1.105356 2.710134 4.262646 2.157811 3.476491 3.356141 2.752286 4.547379 4.120240 4.857079 5.352082 2.499422 3.127691 1.784308 0.000000 4.683217 5.332048 2.887504 2.220257 2.812057 1.104131 3.514024 4.219778 4.311975 5.331541 4.782771 6.621020 6.185689 6.988243 6.154556 3.231689 2.511165 3.005038 2.156202 0.000000 5.016807 4.883421 2.813136 2.200591 3.442044 1.107368 2.840624 4.642220 4.199949 5.920032 4.848725 7.088211 6.217842 7.219624 6.401721 2.584348 3.101533 4.034852 2.943303 1.790609 0.000000 5.119339 5.593531 3.534011 2.189095 4.121810 1.105580 2.718736 5.577762 4.721285 6.651329 6.137431 7.971475 7.545564 8.365590 6.466582 3.793467 2.547434 4.262466 3.740156 1.780527 1.785750 0.000000 4.359410 4.515430 3.534155 2.193601 4.788158 2.749480 1.105462 6.087983 3.970075 6.939390 6.754226 8.210731 8.052412 8.708923 5.333143 3.823120 2.527023 4.895927 4.952096 3.746401 3.168101 2.467654 0.000000 3.047225 2.939358 2.843864 2.214269 4.280544 3.512953 1.104766 5.298348 2.606511 5.937386 6.028487 7.100960 7.175197 7.655616 3.787588 3.210657 2.518861 4.414887 4.813720 4.389553 3.866647 3.738289 1.784889 0.000000 4.210023 3.491463 2.830437 2.201714 4.305134 2.820453 1.106643 5.326138 3.281003 6.313499 5.692028 7.423959 6.899710 7.684782 5.192604 2.627819 3.099778 4.788235 4.499677 3.865192 2.677827 3.092438 1.789004 1.784440 0.000000 2.958659 4.168559 3.689260 4.810706 2.756369 5.696394 5.927840 2.174231 3.416523 1.096816 3.430962 2.180095 3.916974 3.443630 3.553355 4.388029 4.560698 2.418692 3.651099 5.374416 6.158541 6.602091 6.779096 5.764999 6.414095 0.000000 5.073068 4.462921 3.278591 4.535107 2.758847 4.563747 5.523360 2.179879 4.127063 3.434017 1.097762 3.917444 2.175436 3.441758 6.190114 2.759886 5.197652 3.796255 2.606663 4.365272 4.177797 5.653666 6.445142 5.938519 5.286416 4.339394 0.000000 5.020421 5.437581 5.614797 6.994456 4.736520 7.820745 7.986458 3.452982 5.179728 2.178071 3.915858 1.096168 3.438111 2.179007 5.151677 5.960513 6.935658 4.755838 5.479967 7.498442 8.055694 8.822764 8.952309 7.756856 8.259772 2.508388 5.013591 0.000000 6.489858 5.656830 5.345857 6.799972 4.733371 7.031051 7.681355 3.453295 5.665691 3.916197 2.176989 3.437666 1.096050 2.179793 7.222269 4.877335 7.363961 5.581243 4.842668 6.805854 6.655790 8.129815 8.692795 7.877189 7.407025 5.013010 2.501591 4.345832 0.000000 6.478756 6.076687 6.252673 7.783784 5.470684 8.353949 8.707906 3.947550 6.092152 3.444606 3.443487 2.182055 2.182328 1.095842 6.810396 6.153476 8.059100 5.947666 5.932132 8.067316 8.258077 9.447005 9.750988 8.641730 8.670749 4.350630 4.346771 2.513939 2.513475 0.000000 2.130038 2.717688 4.134567 5.030032 4.481532 6.472915 5.297646 4.310015 2.731262 3.732828 5.287963 4.320758 5.719215 5.300011 1.103147 4.739918 4.836569 4.319515 5.583402 6.707471 6.892761 7.191917 6.167744 4.556066 5.764155 3.306780 5.996561 4.398333 6.656695 6.007136 0.000000 2.133389 2.690680 4.140370 4.529184 4.962069 6.074863 4.347185 5.277589 2.728493 5.066956 6.266736 5.897827 6.955862 6.796138 1.103204 4.774289 4.294189 4.769888 5.977829 6.540548 6.554726 6.572857 5.049035 3.387718 4.913680 4.598253 6.739802 6.109235 7.842469 7.587832 1.795794 0.000000 2.059915 3.789172 4.476979 4.877909 4.757783 6.320478 5.186114 5.036781 3.321555 4.495235 6.272287 5.375138 6.931688 6.547100 1.099251 5.363489 4.309666 4.212376 5.791999 6.504557 6.994987 6.837398 5.806228 4.433549 5.949193 3.698613 6.913888 5.393957 7.947608 7.343512 1.818273 1.816787 0.000000 0.8774422 0.3970565 0.3196326 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= 182 183 183 183 183 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 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= 8001 NPrTT= 40272 LenC2= 7462 LenP2D= 24789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.07D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -655.410478375734 -655.444411080656 -0.033932704923 -655.632193906372 -0.187782825715 -654.954212798775 0.677981107596 -655.690609331623 -0.736396532847 -655.754542186701 -0.063932855079 -655.755659764157 -0.001117577456 -655.755727378071 -0.000067613914 -655.755739816618 -0.000012438547 -655.755762903938 -0.000023087320 -655.755762573895 0.000000330042 -655.755763190812 -0.000000616917 -655.755763224855 -0.000000034044 -655.755763254553 -0.000000029698 -655.755763256087 -0.000000001534 -655.755763256182 -0.000000000094 -655.755763256179 0.000000000003 -655.755763256 17 6.533103157317e+02 -3.555629680562e+03 1.232639130721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.22451063e-01 2.74129788e-02 -7.45225210e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 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 -0.004975903 -0.004427495 -0.019030091 0.007711396 0.023191926 0.030893670 -0.002941939 -0.007901295 -0.002222866 -0.009831289 0.005583555 -0.005578188 0.005552831 -0.002281196 -0.006301124 0.005561348 -0.001731412 0.000053239 0.000308310 0.001191042 0.002468149 -0.033279041 -0.007755954 -0.011948949 -0.006266083 -0.042575774 -0.012359986 0.009948725 0.015317844 -0.003775667 0.009722038 -0.009636644 0.009670566 0.004964775 0.011136826 -0.002843631 0.006888822 -0.008570851 0.007331341 0.012608384 0.003390270 0.003812988 -0.000556153 0.023833691 -0.003592050 0.001617461 -0.001034980 0.005360177 0.001852605 0.005394095 -0.006154449 -0.004763053 0.004679204 -0.002737315 -0.004367771 -0.006140304 0.002551495 0.004252261 -0.003278681 -0.004986162 0.002162038 -0.005904487 0.005583551 -0.006218280 -0.000075165 0.000015276 -0.005689582 -0.002237862 -0.002119721 0.000427230 0.006939538 0.002665513 0.000811236 -0.002604837 0.007109812 -0.006085828 0.002396177 -0.004030206 -0.004389376 -0.005827728 0.000243737 0.003107443 0.006069688 -0.001542626 0.004158548 -0.004321900 0.003498599 0.006397549 0.001483495 0.001887752 0.004454331 0.003626288 0.005530270 -0.001413608 0.003985753 0.006594167 -0.001729427 -0.001912826 -0.006047271 0.042575774 0.009163475 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -655.767937341978 -655.767957677270 -0.000020335293 -655.767957585907 0.000000091363 -655.767957727391 -0.000000141483 -655.767957750384 -0.000000022993 -655.767957754113 -0.000000003729 -655.767957754325 -0.000000000212 -655.767957754325 0.000000000000 -655.767957754 8 6.523704367535e+02 -3.526336043596e+03 1.218640807608e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 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 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 -18.802791 -18.754423 -10.020028 -9.947803 -9.917788 -9.911217 -9.910949 -9.902561 -9.902474 -9.902456 -9.901530 -9.900497 -9.899464 -9.886651 -9.881874 -1.001721 -0.923682 -0.775867 -0.749526 -0.699372 -0.669560 -0.669026 -0.639323 -0.617032 -0.585876 -0.541965 -0.525291 -0.517244 -0.498707 -0.456505 -0.441985 -0.425574 -0.411717 -0.405473 -0.398688 -0.396098 -0.390831 -0.374558 -0.369149 -0.361764 -0.354473 -0.344863 -0.337205 -0.331471 -0.319020 -0.314331 -0.305690 -0.304144 -0.292614 -0.291087 -0.283944 -0.277482 -0.252749 -0.222009 -0.219974 -0.212288 -0.042198 -0.033944 -0.032247 0.040519 0.084060 0.086517 0.092144 0.101030 0.105915 0.116026 0.117962 0.125178 0.132217 0.137835 0.141360 0.146352 0.153947 0.155521 0.162123 0.166570 0.175571 0.180091 0.185563 0.189594 0.193237 0.195496 0.209420 0.215716 0.220720 0.231649 0.241277 0.248307 0.253181 0.265637 0.273462 0.275459 0.279359 0.285453 0.293412 0.305618 0.316438 0.320509 0.326968 0.334580 0.344905 0.347891 0.357253 0.365859 0.368155 0.380647 0.387057 0.391222 0.400965 0.405666 0.409932 0.418505 0.435803 0.445184 0.448268 0.464274 0.474597 0.488282 0.513350 0.520720 0.526527 0.539578 0.555880 0.572576 0.586679 0.615261 0.629220 0.640528 0.657525 0.671530 0.689777 0.720597 0.739311 0.771725 0.772577 0.796861 0.837313 0.846282 0.853325 0.877523 0.894799 0.921219 0.929573 0.934379 0.962631 0.986653 1.031887 1.043125 1.047831 1.049075 1.053794 1.077257 1.082617 1.097702 1.106825 1.117511 1.132671 1.149136 1.152774 1.168176 1.183158 1.214748 1.259053 1.281043 1.314218 1.356728 1.412808 1.464420 1.513020 1.718078 1.758023 22.327520 22.430909 22.509157 22.546196 22.558142 22.568505 22.638257 22.644033 22.659307 22.681866 22.687441 22.697180 22.784698 41.523601 41.565787 29.116046 29.116661 15.956120 15.958520 15.956704 15.955335 15.959737 15.955958 15.955652 15.956229 15.956328 15.954827 15.954795 15.956864 15.956637 2.486751 2.827112 1.460694 1.396653 1.456873 1.606245 1.613697 1.586806 1.353369 1.515973 1.425639 1.516805 1.439961 1.571884 1.019792 1.196464 1.222530 1.461804 1.200360 1.906859 1.229297 1.128670 1.380363 1.208041 1.251466 1.207300 1.175638 1.273658 1.295042 1.191826 1.223628 1.487158 1.532286 1.440815 1.393789 1.343219 1.437307 2.293776 1.392726 1.864412 1.502120 2.213378 1.470256 1.427242 1.857741 1.106868 1.287743 1.287361 1.306983 1.130092 1.088964 1.138784 1.207488 1.159961 1.075779 1.162239 1.487852 1.153083 1.509593 1.207779 1.277185 1.212044 1.304731 1.146360 1.574537 1.358404 0.989642 1.405895 1.549356 1.006685 1.516337 1.383032 1.204408 1.379066 1.583969 1.716664 1.515176 1.366705 1.392729 1.416413 1.745163 1.364108 1.625005 1.429871 1.476320 1.794400 1.561990 1.590797 1.837212 1.867795 1.762856 1.781090 2.144203 1.537523 1.890863 1.813866 1.702478 2.082658 1.860743 2.092657 2.411530 2.180311 2.332824 2.138056 2.220527 2.313733 2.312305 2.062412 2.043833 2.262801 2.259525 2.980853 1.919771 2.275618 1.950522 2.313114 2.457406 2.395179 2.467270 2.390319 2.511330 2.719145 2.916080 2.734399 2.898565 2.845629 2.921468 2.990151 2.958009 3.055218 2.965775 2.974243 2.893877 2.534842 2.759667 2.663242 2.945618 2.824065 2.681926 2.687381 2.874115 2.768265 2.692439 2.651646 2.612307 2.635369 2.706346 2.692906 2.767359 2.749278 2.785298 3.047264 2.952028 2.976784 5.116373 5.377189 57.408944 57.406924 57.391514 57.408211 57.406672 57.409065 57.402598 57.397710 57.391496 57.394791 57.378142 57.390089 57.381952 105.847357 105.840107 6.523704367535D+02 PT2465.800S 2017-07-14T20:11:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O 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 -0.245242 -0.203071 -0.156676 -0.040573 -0.638015 -0.744257 -0.735823 0.507190 0.182510 -0.405441 -0.437155 -0.242152 -0.233799 -0.247050 -0.529019 0.255048 0.231442 0.232527 0.231825 0.229385 0.211646 0.218332 0.213482 0.233182 0.217148 0.249932 0.240834 0.227923 0.228007 0.231348 0.242520 0.240753 0.233237 0.00000 -9.91122 -9.91095 -9.90256 -9.90247 -9.90246 -9.90153 -9.90050 -9.89946 -9.88665 -9.88187 -1.00172 -0.92368 -0.77587 -0.74953 -0.69937 -0.66956 -0.66903 -0.63932 -0.61703 -0.58588 -0.54196 -0.52529 -0.51724 -0.49871 -0.45651 -0.44199 -0.42557 -0.41172 -0.40547 -0.39869 -0.39610 -0.39083 -0.37456 -0.36915 -0.36176 -0.35447 -0.34486 -0.33721 -0.33147 -0.31902 -0.31433 -0.30569 -0.30414 -0.29261 -0.29109 -0.28394 -0.27748 -0.25275 -0.22201 -0.21997 -0.21229 -0.04220 -0.03394 -0.03225 0.04052 0.08406 0.08652 0.09214 0.10103 0.10592 0.11603 0.11796 0.12518 0.13222 0.13784 0.14136 0.14635 0.15395 0.15552 0.16212 0.16657 0.17557 0.18009 0.18556 0.18959 0.19324 0.19550 0.20942 0.21572 0.22072 0.23165 0.24128 0.24831 0.25318 0.26564 0.27346 0.27546 0.27936 0.28545 0.29341 0.30562 0.31644 0.32051 0.32697 0.33458 0.34490 0.34789 0.35725 0.36586 0.36816 0.38065 0.38706 0.39122 0.40096 0.40567 0.40993 0.41851 0.43580 0.44518 0.44827 0.46427 0.47460 0.48828 0.51335 0.52072 0.52653 0.53958 0.55588 0.57258 0.58668 0.61526 0.62922 0.64053 0.65753 0.67153 0.68978 0.72060 0.73931 0.77173 0.77258 0.79686 0.83731 0.84628 0.85332 0.87752 0.89480 0.92122 0.92957 0.93438 0.96263 0.98665 1.03189 1.04313 1.04783 1.04908 1.05379 1.07726 1.08262 1.09770 1.10682 1.11751 1.13267 1.14914 1.15277 1.16818 1.18316 1.21475 1.25905 1.28104 1.31422 1.35673 1.41281 1.46442 1.51302 1.71808 1.75802 22.32752 22.43091 22.50916 22.54620 22.55814 22.56850 22.63826 22.64403 22.65931 22.68187 22.68744 22.69718 22.78470 41.52360 41.56579 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 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 -18.80279 -18.75442 -10.02003 -9.94780 -9.91779 -9.91122 -9.91095 -9.90256 -9.90247 -9.90246 -9.90153 -9.90050 -9.89946 -9.88665 -9.88187 -1.00172 -0.92368 -0.77587 -0.74953 -0.69937 -0.66956 -0.66903 -0.63932 -0.61703 -0.58588 -0.54196 -0.52529 -0.51724 -0.49871 -0.45651 -0.44199 -0.42557 -0.41172 -0.40547 -0.39869 -0.39610 -0.39083 -0.37456 -0.36915 -0.36176 -0.35447 -0.34486 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13241 0.85928 0.94994 0.89904 1.25706 0.98783 1.16765 0.47684 0.18301 0.36793 1.13253 0.85913 0.97648 0.85761 1.00960 1.28315 1.08339 0.37070 0.40263 0.25243 1.17434 0.81396 0.72705 0.61903 0.87027 0.84369 0.90655 0.03341 0.04880 0.11416 1.17436 0.81414 0.72480 0.56070 0.83436 0.86927 0.89547 0.03899 0.03186 0.09681 1.17425 0.81411 0.71918 0.71926 0.85771 0.93143 0.88851 0.08582 0.25483 0.16845 1.17426 0.81431 0.72445 0.70258 0.92036 0.86561 0.91796 0.23448 0.13673 0.23774 1.17425 0.81429 0.72352 0.70995 0.89163 0.92027 0.89359 0.18564 0.23643 0.17604 1.17441 0.81393 0.75528 0.40599 0.88163 0.86849 0.82556 -0.09685 -0.11325 -0.00895 1.17469 0.81376 0.80645 0.29618 0.71002 0.89677 0.80995 0.19045 0.03488 0.06414 1.17440 0.81403 0.75290 0.55404 0.90054 0.87142 0.83875 0.09565 0.16346 0.24717 1.17439 0.81403 0.75104 0.55505 0.89865 0.88300 0.83060 0.09402 0.22151 0.17594 1.17442 0.81414 0.75527 0.51982 0.89599 0.88050 0.82650 0.04734 0.17553 0.14008 1.17442 0.81414 0.75566 0.52167 0.89720 0.87302 0.83268 0.05644 0.09965 0.20351 1.17442 0.81418 0.75475 0.53510 0.91198 0.86511 0.82581 0.15652 0.06524 0.13906 1.17437 0.81432 0.75106 0.67183 0.97866 0.67586 0.97444 0.20586 0.06296 0.19600 0.51175 0.23930 0.51492 0.26043 0.51152 0.26264 0.51372 0.26227 0.51368 0.26051 0.50978 0.28075 0.51025 0.27244 0.51111 0.27807 0.51274 0.25113 0.50948 0.27498 0.51589 0.24763 0.51651 0.25594 0.51650 0.26083 0.51635 0.26117 0.51607 0.25744 0.50939 0.24463 0.50999 0.24986 0.51357 0.25886 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 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 -0.280985 -0.227660 -0.151261 -0.040757 -0.613542 -0.728493 -0.725599 0.493750 0.202710 -0.412349 -0.398233 -0.229582 -0.228375 -0.242178 -0.505356 0.248950 0.224650 0.225843 0.224008 0.225807 0.209479 0.217306 0.210818 0.236134 0.215545 0.236479 0.227556 0.222671 0.222482 0.226484 0.245979 0.240150 0.227568 0.00000 -2.78015085e-01 -1.43063024e-02 -7.04141962e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7066 -0.0364 -1.7898 1.9245 -84.6895 -80.4426 -96.5523 1.7678 3.9880 -7.0398 2.5386 6.7856 -9.3242 1.7678 3.9880 -7.0398 42.0448 39.4961 -7.9287 3.0661 11.8860 13.8621 13.1056 -5.4961 -3.6824 -7.6327 -3063.6818 -1206.8833 -476.0588 -23.6355 94.7011 -117.5725 -36.0466 38.5775 -29.5018 -729.6606 -628.3946 -289.7171 -29.9969 15.8284 -19.6583 0 -655.7679578 9.306E-9 2.149E-5 1.8874212,5.0449031,-6.9323243,1.3143527,2.9650024,-5.2339561 C01 [X(C13H18O2)] -0.2780151 -0.0143063 -0.704142 @ 0.000019286 -0.000052795 -0.000038311 -0.000008759 -0.000042023 -0.000074870 -0.000005931 0.000078251 0.000058756 -0.000002560 -0.000004172 0.000013252 0.000025319 -0.000024691 -0.000035956 0.000006385 -0.000008684 0.000008027 0.000014014 -0.000001018 -0.000012624 0.000029724 0.000005822 0.000019489 -0.000022276 0.000007529 0.000090845 -0.000022390 0.000009807 -0.000017681 -0.000033455 -0.000006218 -0.000017218 -0.000002679 0.000007318 -0.000002903 0.000016407 0.000011509 0.000002107 0.000002128 -0.000000217 0.000003713 -0.000017358 0.000061028 0.000043236 0.000006658 -0.000006910 -0.000009705 -0.000002410 -0.000000952 -0.000006474 -0.000002195 -0.000007463 -0.000004898 -0.000006778 0.000004090 0.000000551 -0.000005079 0.000000079 -0.000000888 0.000004964 -0.000004180 -0.000000404 0.000006064 -0.000005716 0.000006008 0.000002542 -0.000002029 0.000000066 -0.000000278 -0.000008633 0.000006739 -0.000003948 -0.000006584 0.000003477 0.000000064 -0.000003421 0.000005254 0.000008357 0.000006581 0.000000032 0.000000028 0.000004544 -0.000002775 0.000004201 0.000006378 -0.000002590 -0.000002147 0.000006915 -0.000004796 0.000002822 -0.000008112 -0.000022093 -0.000001343 -0.000011683 -0.000004920 -0.000009379 -0.000004350 -0.000002446 188.13789999999995 AuxInfo=1/0/N:6,7,15,14,12,13,10,11,5,4,8,3,9,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.1/rA:33OO1CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s1s2s3;s8;s8;s10;s11;s12s13;s1;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000141456 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:6,7,15,14,12,13,10,11,5,4,8,3,9,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.1/rA:33OO1CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s1s2s3;s8;s8;s10;s11;s12s13;s1;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22622.inp" -scrdir="/scratch/" chk=000141456-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 000141456 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 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 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 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 (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| 0.000126 0.000038 0.084972 0.030144 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.619589e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 999.5568534230 186 432 186 56 56 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 0 188.13789999999995 AuxInfo=1/0/N:6,7,15,14,12,13,10,11,5,4,8,3,9,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.1/rA:33OO1CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s1s2s3;s8;s8;s10;s11;s12s13;s1;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326115 0.000000 2.418122 2.483754 0.000000 3.012729 3.491986 1.567968 0.000000 2.909628 3.566933 1.563102 2.604355 0.000000 4.449175 4.812835 2.575348 1.547787 3.100260 0.000000 3.544793 3.454364 2.570824 1.548260 3.970207 2.534650 0.000000 3.437400 3.676922 2.581888 3.972484 1.523186 4.513233 5.151119 0.000000 1.403799 1.250768 1.526509 2.542406 2.539298 3.917521 2.944626 3.003464 0.000000 3.429268 4.034772 3.549484 4.890276 2.559610 5.647157 6.006478 1.418271 3.442256 0.000000 4.611708 4.203826 3.310862 4.736006 2.557425 5.032500 5.781618 1.419457 3.850704 2.437657 0.000000 4.585701 4.810557 4.763730 6.200106 3.862049 6.933498 7.225955 2.463499 4.515141 1.413700 2.819708 0.000000 5.526184 4.951126 4.586475 6.077132 3.859590 6.440186 7.037582 2.463558 4.832364 2.820157 1.412184 2.443173 0.000000 5.520014 5.224516 5.192849 6.709785 4.374845 7.276341 7.682001 2.851708 5.117083 2.450224 2.449797 1.413517 1.414747 0.000000 1.481979 2.722101 3.786774 4.370437 4.286961 5.865420 4.571433 4.495494 2.439470 4.120262 5.601283 4.981285 6.262657 5.998442 0.000000 3.324589 2.566916 1.107736 2.187497 2.192916 2.801238 2.819125 2.835927 2.109703 3.995018 3.064829 5.012689 4.304419 5.143842 4.543309 0.000000 2.713960 3.911100 2.171321 1.109144 2.794090 2.173642 2.169681 4.209708 2.800934 4.881823 5.223578 6.262538 6.531472 6.979301 4.038522 3.081795 0.000000 2.636976 4.004077 2.177576 2.793392 1.105222 3.406372 4.209509 2.169292 2.825991 2.664603 3.448223 4.068651 4.620338 4.871925 3.987298 3.090621 2.526487 0.000000 3.931485 4.452027 2.172076 2.816750 1.105357 2.710134 4.262647 2.157812 3.476491 3.356141 2.752286 4.547378 4.120239 4.857079 5.352083 2.499423 3.127691 1.784309 0.000000 4.683216 5.332049 2.887505 2.220257 2.812058 1.104131 3.514024 4.219779 4.311975 5.331541 4.782772 6.621020 6.185689 6.988243 6.154555 3.231689 2.511165 3.005038 2.156202 0.000000 5.016807 4.883421 2.813136 2.200591 3.442045 1.107367 2.840624 4.642220 4.199950 5.920032 4.848726 7.088211 6.217842 7.219625 6.401720 2.584348 3.101533 4.034853 2.943303 1.790609 0.000000 5.119338 5.593532 3.534011 2.189095 4.121810 1.105580 2.718735 5.577762 4.721285 6.651329 6.137431 7.971475 7.545564 8.365590 6.466581 3.793466 2.547434 4.262466 3.740157 1.780527 1.785750 0.000000 4.359410 4.515430 3.534155 2.193601 4.788159 2.749480 1.105462 6.087984 3.970075 6.939390 6.754227 8.210731 8.052412 8.708923 5.333142 3.823120 2.527023 4.895927 4.952097 3.746401 3.168101 2.467654 0.000000 3.047225 2.939359 2.843864 2.214269 4.280545 3.512954 1.104767 5.298348 2.606511 5.937386 6.028488 7.100960 7.175197 7.655617 3.787587 3.210657 2.518861 4.414888 4.813721 4.389554 3.866647 3.738290 1.784889 0.000000 4.210023 3.491464 2.830437 2.201714 4.305134 2.820453 1.106643 5.326139 3.281003 6.313499 5.692028 7.423959 6.899710 7.684783 5.192603 2.627819 3.099777 4.788235 4.499678 3.865191 2.677827 3.092437 1.789004 1.784440 0.000000 2.958659 4.168559 3.689260 4.810705 2.756369 5.696394 5.927840 2.174231 3.416523 1.096816 3.430962 2.180094 3.916973 3.443630 3.553355 4.388028 4.560698 2.418692 3.651100 5.374417 6.158541 6.602091 6.779096 5.764999 6.414095 0.000000 5.073068 4.462921 3.278591 4.535107 2.758847 4.563747 5.523360 2.179879 4.127063 3.434016 1.097762 3.917443 2.175436 3.441758 6.190113 2.759886 5.197652 3.796255 2.606663 4.365272 4.177798 5.653665 6.445142 5.938519 5.286417 4.339394 0.000000 5.020421 5.437581 5.614797 6.994456 4.736520 7.820744 7.986458 3.452982 5.179728 2.178071 3.915858 1.096168 3.438110 2.179007 5.151677 5.960513 6.935657 4.755837 5.479967 7.498442 8.055694 8.822764 8.952308 7.756856 8.259772 2.508388 5.013590 0.000000 6.489858 5.656831 5.345857 6.799973 4.733371 7.031052 7.681355 3.453295 5.665692 3.916197 2.176990 3.437666 1.096050 2.179793 7.222269 4.877336 7.363961 5.581243 4.842668 6.805855 6.655791 8.129815 8.692796 7.877189 7.407026 5.013010 2.501591 4.345832 0.000000 6.478756 6.076687 6.252674 7.783785 5.470684 8.353949 8.707906 3.947550 6.092153 3.444606 3.443487 2.182055 2.182328 1.095842 6.810397 6.153476 8.059100 5.947667 5.932132 8.067317 8.258077 9.447005 9.750989 8.641731 8.670749 4.350630 4.346771 2.513939 2.513475 0.000000 2.130038 2.717689 4.134567 5.030033 4.481533 6.472915 5.297646 4.310016 2.731262 3.732828 5.287963 4.320758 5.719215 5.300012 1.103147 4.739919 4.836569 4.319515 5.583403 6.707471 6.892761 7.191918 6.167744 4.556066 5.764155 3.306780 5.996561 4.398333 6.656695 6.007136 0.000000 2.133388 2.690680 4.140369 4.529183 4.962069 6.074863 4.347185 5.277589 2.728493 5.066956 6.266736 5.897827 6.955861 6.796137 1.103203 4.774288 4.294188 4.769887 5.977829 6.540548 6.554726 6.572857 5.049035 3.387717 4.913681 4.598252 6.739802 6.109235 7.842469 7.587832 1.795794 0.000000 2.059915 3.789172 4.476979 4.877909 4.757783 6.320478 5.186114 5.036781 3.321555 4.495235 6.272287 5.375138 6.931688 6.547100 1.099251 5.363489 4.309666 4.212376 5.791999 6.504557 6.994987 6.837398 5.806227 4.433549 5.949193 3.698613 6.913887 5.393956 7.947608 7.343512 1.818273 1.816786 0.000000 C13H18O2 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 0 188.13789999999995 AuxInfo=1/0/N:6,7,15,14,12,13,10,11,5,4,8,3,9,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.1/rA:33OO1CCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s1s2s3;s8;s8;s10;s11;s12s13;s1;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8774423 0.3970564 0.3196326 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= 8001 NPrTT= 40272 LenC2= 7462 LenP2D= 24789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.07D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -655.442952349051 -655.446280373467 -0.003328024417 -655.624927014547 -0.178646641079 -655.086206182253 0.538720832294 -655.723609953479 -0.637403771227 -655.766340935382 -0.042730981902 -655.767719768630 -0.001378833248 -655.767778816585 -0.000059047956 -655.767787279311 -0.000008462726 -655.767942399866 -0.000155120554 -655.767942120267 0.000000279599 -655.767942653492 -0.000000533225 -655.767942696423 -0.000000042931 -655.767942733061 -0.000000036638 -655.767942734785 -0.000000001724 -655.767942734794 -0.000000000010 -655.767942734801 -0.000000000006 -655.767942735 17 6.523704809891e+02 -3.526335974259e+03 1.218640697112e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511292. 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= 17391 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= 7.28D-15 1.00D-09 XBig12= 2.15D+02 5.77D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.28D-15 1.00D-09 XBig12= 8.41D+01 3.62D+00. 99 vectors produced by pass 2 Test12= 7.28D-15 1.00D-09 XBig12= 1.81D-01 4.91D-02. 99 vectors produced by pass 3 Test12= 7.28D-15 1.00D-09 XBig12= 3.06D-05 6.09D-04. 50 vectors produced by pass 4 Test12= 7.28D-15 1.00D-09 XBig12= 5.86D-09 8.91D-06. 4 vectors produced by pass 5 Test12= 7.28D-15 1.00D-09 XBig12= 4.59D-13 5.22D-08. 1 vectors produced by pass 6 Test12= 7.28D-15 1.00D-09 XBig12= 2.40D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 451 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.641 11.883 139.231 10.941 -14.588 114.751 259.823 27.049 239.405 34.219 -44.647 233.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1974.600S 2017-07-14T20:19:25.000+02:00 -18.80279 -18.75443 -10.02003 -9.94780 -9.91778 -9.91121 -9.91095 -9.90256 -9.90248 -9.90245 -9.90153 -9.90050 -9.89946 -9.88665 -9.88187 -1.00172 -0.92369 -0.77586 -0.74952 -0.69937 -0.66956 -0.66903 -0.63932 -0.61703 -0.58587 -0.54197 -0.52529 -0.51724 -0.49871 -0.45649 -0.44198 -0.42557 -0.41172 -0.40547 -0.39869 -0.39610 -0.39083 -0.37456 -0.36916 -0.36177 -0.35448 -0.34487 -0.33721 -0.33148 -0.31902 -0.31433 -0.30569 -0.30415 -0.29262 -0.29109 -0.28395 -0.27748 -0.25275 -0.22201 -0.21998 -0.21229 -0.04220 -0.03395 -0.03225 0.04052 0.08406 0.08651 0.09215 0.10103 0.10591 0.11602 0.11796 0.12518 0.13222 0.13784 0.14136 0.14634 0.15394 0.15552 0.16212 0.16657 0.17556 0.18009 0.18557 0.18959 0.19323 0.19549 0.20942 0.21571 0.22072 0.23164 0.24129 0.24830 0.25317 0.26564 0.27346 0.27545 0.27935 0.28545 0.29339 0.30561 0.31643 0.32049 0.32697 0.33458 0.34490 0.34789 0.35726 0.36586 0.36816 0.38064 0.38707 0.39123 0.40095 0.40565 0.40994 0.41849 0.43578 0.44517 0.44824 0.46428 0.47460 0.48829 0.51334 0.52071 0.52652 0.53957 0.55587 0.57259 0.58667 0.61525 0.62922 0.64056 0.65752 0.67158 0.68978 0.72060 0.73932 0.77173 0.77259 0.79688 0.83731 0.84628 0.85333 0.87753 0.89480 0.92122 0.92957 0.93438 0.96263 0.98665 1.03188 1.04312 1.04782 1.04907 1.05379 1.07726 1.08261 1.09770 1.10682 1.11750 1.13267 1.14914 1.15277 1.16818 1.18315 1.21475 1.25905 1.28104 1.31421 1.35672 1.41281 1.46442 1.51302 1.71806 1.75803 22.32752 22.43091 22.50915 22.54620 22.55814 22.56850 22.63826 22.64403 22.65931 22.68187 22.68744 22.69718 22.78470 41.52360 41.56578 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 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 -0.280971 -0.227606 -0.151029 -0.040829 -0.613562 -0.728546 -0.725638 0.493768 0.202581 -0.412415 -0.398174 -0.229623 -0.228360 -0.242148 -0.505423 0.248897 0.224661 0.225827 0.223983 0.225824 0.209495 0.217328 0.210831 0.236137 0.215560 0.236468 0.227584 0.222687 0.222471 0.226468 0.245997 0.240156 0.227602 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 O O C C C C C C C C C C C C C -0.280971 -0.227606 0.097868 0.183832 -0.163752 -0.075899 -0.063110 0.493768 0.202581 -0.175948 -0.170591 -0.006935 -0.005889 -0.015680 0.208331 0.00000 -2.67997090e-01 -1.49683557e-03 -7.08212823e-01 1.67641458e+02 1.18831253e+01 1.39230877e+02 1.09413764e+01 -1.45880540e+01 1.14750627e+02 -15.8314 -8.2904 -0.0008 -0.0004 0.0007 3.9601 16.0439 39.7597 44.6410 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 15.5714 39.6925 44.3723 56.0834 66.9639 97.5340 115.8578 153.7983 184.7731 206.8033 214.1965 220.4470 267.2066 298.2635 342.2088 347.9519 394.3375 402.8048 411.4590 463.7659 531.1884 578.0011 617.3394 639.3858 698.5858 703.9166 748.9019 772.1992 801.6852 851.5099 859.9526 894.4223 919.0916 923.9065 930.9000 957.1537 974.3328 990.2488 992.4777 994.8738 1023.0854 1029.4440 1077.0795 1108.7605 1111.6653 1120.7513 1147.0061 1161.0792 1168.9521 1171.5834 1186.6165 1211.4980 1221.7749 1251.2505 1295.8600 1307.9798 1318.6424 1319.6315 1333.9475 1381.8457 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