Gaussian 09 GINC-KIMIK2022 CBGUSER 000292327 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.2190999999998 0 1 AuxInfo=1/0/N:20,18,19,16,17,13,14,10,11,9,8,12,15,7,6,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.1,17.1/rA:35SOOO1O1NC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s1;s1;;s1;s2;s3s8;s7;s7;s6;s10s12;s11s12;s3;s15;s15;s16;s17;s18s19;s8;s8;s9;s9;s10;s11;s13;s14;s16;s17;s18;s19;s6;s6;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22471.inp" -scrdir="/scratch/" chk=000292327.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 000292327 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 3 3 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 2 4 5 7 8 9 15 12 33 34 10 11 9 21 22 23 24 13 25 14 26 13 14 27 28 16 17 18 29 19 30 20 31 20 32 35 1.703 1.4437 1.443 1.6953 1.4381 1.4597 1.3763 1.3829 1.0035 1.0036 1.4059 1.4061 1.529 1.1132 1.1054 1.107 1.1014 1.3855 1.0981 1.3855 1.0979 1.4214 1.4213 1.0859 1.086 1.3997 1.4117 1.4007 1.0834 1.3899 1.087 1.395 1.0899 1.4043 1.0901 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 2 2 2 4 4 5 1 9 12 12 33 1 1 10 2 2 2 9 9 21 3 3 3 8 8 23 7 7 13 7 7 14 6 6 13 10 10 12 11 11 12 3 3 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 5 7 5 7 7 8 15 33 34 34 10 11 11 9 21 22 21 22 22 8 23 24 23 24 24 13 25 25 14 26 26 13 14 14 12 27 27 12 28 28 16 17 17 18 29 29 19 30 30 20 31 31 20 32 32 19 35 35 105.0767 105.2097 99.697 119.78 112.446 111.9934 116.5017 118.1501 121.4864 121.4743 116.956 120.2419 120.2033 119.5547 104.2835 109.5736 108.823 110.9848 112.5796 110.3822 102.9176 109.5374 108.6198 111.0843 113.333 110.9831 120.9092 119.5167 119.573 120.8921 119.5736 119.5332 119.9764 119.9695 120.0527 119.2881 120.2916 120.4202 119.303 120.2707 120.4263 125.4611 112.5778 121.9609 118.1594 121.8871 119.9535 118.4518 119.4974 122.0508 120.8841 119.2003 119.9156 120.6008 119.7134 119.6857 119.9429 120.243 119.8141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D78 4 5 7 2 2 4 4 5 5 1 1 1 15 15 15 9 9 33 33 34 34 1 1 11 11 1 1 10 10 2 2 2 21 21 21 22 22 22 7 7 25 25 7 7 26 26 6 6 14 14 6 6 13 13 3 3 17 17 3 3 16 16 15 15 29 29 15 15 30 30 16 16 31 31 17 17 32 32 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 2 2 2 7 7 7 7 7 7 8 8 8 9 9 9 15 15 12 12 12 12 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 8 8 8 10 11 10 11 10 11 9 21 22 8 23 24 16 17 13 14 13 14 13 25 13 25 14 26 14 26 3 23 24 3 23 24 3 23 24 12 27 12 27 12 28 12 28 10 27 10 27 11 28 11 28 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 19 35 19 35 18 35 18 35 52.1543 -75.1672 168.7177 92.6694 -87.2314 -156.4695 23.6297 -18.189 161.9102 -176.2364 -57.3724 63.4067 -176.7524 -58.5221 62.8447 -0.4202 179.7359 -1.9096 178.5226 -178.4915 1.9407 -179.8442 0.5294 0.0572 -179.5691 179.8458 -0.5329 -0.0557 179.5656 129.4527 12.3136 -113.4383 11.5539 -105.5852 128.6629 -112.7435 130.1175 4.3656 0.0311 -179.8437 179.6572 -0.2176 -0.0342 179.8786 -179.6556 0.2571 -179.6888 0.1858 -0.1214 179.7532 179.6904 -0.2222 0.123 -179.7896 -179.805 0.2707 0.0251 -179.8992 179.8209 -0.2315 -0.0293 179.9184 0.0033 179.9846 179.9292 -0.0896 0.0049 -179.9942 -179.9413 0.0596 -0.0269 179.9652 179.992 -0.0159 0.0226 -179.9696 -179.9783 0.0296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 210 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 35 35 35 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= 11935 NPrTT= 60495 LenC2= 9616 LenP2D= 29878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.55D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00218 0.00357 0.00717 0.01199 0.01826 0.01878 0.01897 0.01914 0.01916 0.01967 0.02007 0.02027 0.02036 0.02076 0.02084 0.02099 0.02106 0.02111 0.02118 0.02125 0.02153 0.02165 0.02169 0.02185 0.02250 0.05637 0.05777 0.06034 0.06063 0.10668 0.11384 0.11881 0.12538 0.13618 0.13727 0.14618 0.15759 0.15953 0.15996 0.16000 0.16000 0.16001 0.16003 0.16008 0.16023 0.16072 0.16136 0.16603 0.17565 0.19663 0.22001 0.22007 0.22030 0.22792 0.23031 0.23518 0.23835 0.24919 0.24964 0.25155 0.25528 0.27995 0.28519 0.30198 0.31818 0.32489 0.32970 0.33123 0.33542 0.33902 0.33921 0.34812 0.34860 0.35179 0.35254 0.35291 0.35365 0.35708 0.37848 0.39728 0.40850 0.41140 0.41791 0.42466 0.43784 0.44224 0.45429 0.45935 0.46087 0.46246 0.47033 0.47072 0.47673 0.48510 0.49442 0.51630 0.56067 0.97370 RFO step: Lambda=-2.11831163D-08. 1 2 0.00137890 0.00000079 0.00000037 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 D78 3.56549 3.06916 3.06090 3.48995 2.79734 2.77798 2.65821 2.62146 1.92047 1.92047 2.65990 2.66025 2.89373 2.09194 2.08706 2.09292 2.09369 2.65279 2.06829 2.65240 2.06835 2.70212 2.70279 2.07067 2.07071 2.67793 2.67827 2.67406 2.06749 2.66164 2.06811 2.66761 2.07119 2.67838 2.07068 2.06920 1.86045 1.89837 1.69946 2.10222 1.93440 1.92382 1.96700 2.05034 2.11171 2.11177 2.05970 2.06757 2.07010 2.14547 1.81918 1.93118 1.92889 1.92693 1.93536 1.92039 1.84181 1.93250 1.92850 1.92750 1.92614 1.90691 2.06637 2.10004 2.11662 2.06657 2.10119 2.11520 2.10190 2.10128 2.07998 2.10409 2.08849 2.09060 2.10384 2.08895 2.09040 2.16983 2.01127 2.10208 2.07958 2.11661 2.08700 2.08833 2.07170 2.12316 2.10993 2.07913 2.09412 2.10406 2.08331 2.09581 2.08238 2.10046 2.10034 0.90136 -1.38994 2.89763 1.61672 -1.53415 -2.73021 0.40211 -0.35842 2.77389 -2.73876 -0.66736 1.46422 3.11819 -1.07911 1.03606 0.00859 -3.13513 -0.00076 -3.13603 3.13553 0.00025 3.12611 0.00309 -0.00578 -3.12880 -3.12472 -0.00567 0.00716 3.12621 -3.09226 1.10175 -1.00856 1.11663 -0.97255 -3.08286 -1.01645 -3.10564 1.06724 0.00589 -3.13656 3.12872 -0.01373 -0.00863 3.13414 -3.12749 0.01528 3.14030 -0.00044 -0.00753 3.13492 -3.13889 0.00152 0.00894 -3.13384 3.13952 -0.00091 0.00015 -3.14028 -3.13938 0.00152 0.00018 3.14108 -0.00041 3.14157 3.14004 -0.00116 -0.00025 3.14130 -3.14114 0.00042 0.00033 -3.14115 3.14153 0.00005 0.00000 3.14149 -3.14155 -0.00007 0.00000 0.00000 0.00001 -0.00002 0.00004 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00005 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 0.00000 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 -0.00001 -0.00005 -0.00004 0.00011 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00006 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 0.00010 0.00009 -0.00001 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0.00000 -0.00001 0.00003 -0.00004 0.00008 0.00001 0.00007 0.00000 0.00008 0.00001 -0.00010 -0.00003 -0.00003 0.00004 0.00003 0.00000 -0.00001 -0.00003 0.00004 0.00005 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00008 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00008 0.00007 0.00014 -0.00001 -0.00002 -0.00007 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00006 -0.00004 -0.00014 0.00004 0.00008 0.00000 0.00007 0.00000 -0.00008 0.00002 0.00005 -0.00004 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00037 -0.00035 -0.00036 0.00074 0.00072 0.00071 0.00070 0.00061 0.00060 0.00035 0.00042 0.00030 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0.00001 -0.00006 3.56551 3.06912 3.06085 3.49003 2.79738 2.77807 2.65822 2.62146 1.92048 1.92047 2.65990 2.66026 2.89375 2.09192 2.08708 2.09292 2.09368 2.65279 2.06830 2.65240 2.06834 2.70211 2.70280 2.07068 2.07072 2.67794 2.67828 2.67406 2.06749 2.66164 2.06812 2.66760 2.07119 2.67839 2.07068 2.06921 1.86032 1.89840 1.69971 2.10229 1.93437 1.92366 1.96684 2.05033 2.11171 2.11176 2.05970 2.06753 2.07014 2.14548 1.81918 1.93116 1.92889 1.92700 1.93533 1.92039 1.84178 1.93247 1.92845 1.92758 1.92619 1.90690 2.06637 2.09999 2.11667 2.06655 2.10120 2.11521 2.10192 2.10127 2.07997 2.10410 2.08849 2.09060 2.10385 2.08894 2.09039 2.16986 2.01128 2.10205 2.07960 2.11661 2.08697 2.08834 2.07168 2.12317 2.10993 2.07913 2.09413 2.10407 2.08332 2.09580 2.08238 2.10047 2.10034 0.90141 -1.38991 2.89771 1.61815 -1.53272 -2.72882 0.40350 -0.35709 2.77522 -2.74060 -0.66913 1.46242 3.11894 -1.07831 1.03679 0.00771 -3.13595 -0.00063 -3.13591 3.13555 0.00027 3.12611 0.00302 -0.00578 -3.12887 -3.12475 -0.00567 0.00713 3.12620 -3.09242 1.10159 -1.00878 1.11645 -0.97272 -3.08309 -1.01665 -3.10582 1.06700 0.00591 -3.13659 3.12882 -0.01368 -0.00861 3.13419 -3.12749 0.01530 3.14027 -0.00041 -0.00756 3.13494 -3.13889 0.00150 0.00894 -3.13385 3.13960 -0.00094 0.00018 -3.14036 -3.13944 0.00147 0.00016 3.14108 -0.00038 3.14153 3.14017 -0.00110 -0.00031 3.14134 -3.14120 0.00045 0.00024 -3.14117 3.14151 0.00011 0.00011 3.14152 -3.14154 -0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000008 0.005374 0.001379 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.153491e-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 R35 R36 1 1 1 1 2 3 3 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 2 4 5 7 8 9 15 12 33 34 10 11 9 21 22 23 24 13 25 14 26 13 14 27 28 16 17 18 29 19 30 20 31 20 32 35 1.8868 1.6241 1.6198 1.8468 1.4803 1.47 1.4067 1.3872 1.0163 1.0163 1.4076 1.4077 1.5313 1.107 1.1044 1.1075 1.1079 1.4038 1.0945 1.4036 1.0945 1.4299 1.4303 1.0958 1.0958 1.4171 1.4173 1.415 1.0941 1.4085 1.0944 1.4116 1.096 1.4173 1.0958 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 2 2 2 4 4 5 1 9 12 12 33 1 1 10 2 2 2 9 9 21 3 3 3 8 8 23 7 7 13 7 7 14 6 6 13 10 10 12 11 11 12 3 3 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 5 7 5 7 7 8 15 33 34 34 10 11 11 9 21 22 21 22 22 8 23 24 23 24 24 13 25 25 14 26 26 13 14 14 12 27 27 12 28 28 16 17 17 18 29 29 19 30 30 20 31 31 20 32 32 19 35 35 106.5959 108.7685 97.3718 120.4481 110.8328 110.2268 112.7006 117.4757 120.992 120.9954 118.0118 118.4632 118.6081 122.9265 104.2313 110.6484 110.5175 110.4051 110.8881 110.0304 105.5277 110.724 110.4948 110.4374 110.3597 109.2579 118.3945 120.3234 121.2733 118.4055 120.3893 121.1922 120.4302 120.3945 119.1743 120.5555 119.6619 119.7826 120.5409 119.6879 119.7712 124.3223 115.2373 120.4404 119.1513 121.2725 119.5762 119.6525 118.6995 121.648 120.8901 119.1255 119.9844 120.554 119.3651 120.0809 119.3118 120.3475 120.3407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D77 4 5 7 2 2 4 4 5 5 1 1 1 15 15 15 9 9 33 33 34 34 1 1 11 11 1 1 10 10 2 2 2 21 21 21 22 22 22 7 7 25 25 7 7 26 26 6 6 14 14 6 6 13 13 3 3 17 17 3 3 16 16 15 15 29 29 15 15 30 30 16 16 31 31 17 17 32 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 2 2 2 7 7 7 7 7 7 8 8 8 9 9 9 15 15 12 12 12 12 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 8 8 8 10 11 10 11 10 11 9 21 22 8 23 24 16 17 13 14 13 14 13 25 13 25 14 26 14 26 3 23 24 3 23 24 3 23 24 12 27 12 27 12 28 12 28 10 27 10 27 11 28 11 28 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 19 35 19 35 18 35 18 51.644 -79.6374 166.0219 92.6313 -87.9002 -156.4296 23.039 -20.5361 158.9324 -156.9195 -38.2367 83.8937 178.6594 -61.8287 59.3618 0.4922 -179.6295 -0.0434 -179.6815 179.6524 0.0144 179.1128 0.1772 -0.3313 -179.267 -179.0332 -0.3249 0.4102 179.1185 -177.1733 63.1255 -57.7862 63.978 -55.7232 -176.6349 -58.2385 -177.9398 61.1486 0.3373 -179.7116 179.2623 -0.7865 -0.4946 179.5731 -179.1921 0.8756 179.9262 -0.0249 -0.4314 179.6175 -179.8454 0.0869 0.512 -179.5557 179.881 -0.0523 0.0087 -179.9246 -179.8734 0.0871 0.01 179.9706 -0.0234 179.9989 179.9111 -0.0666 -0.0146 179.9835 -179.9739 0.0242 0.019 -179.9748 179.9965 0.0028 0.0002 179.994 -179.9978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2190999999998 AuxInfo=1/0/N:20,18,19,16,17,13,14,10,11,9,8,12,15,7,6,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.1,17.1/rA:35SOOO1O1NC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s1;s1;;s1;s2;s3s8;s7;s7;s6;s10s12;s11s12;s3;s15;s15;s16;s17;s18s19;s8;s8;s9;s9;s10;s11;s13;s14;s16;s17;s18;s19;s6;s6;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.702993 0.000000 4.801570 3.372160 0.000000 1.443741 2.502726 4.755548 0.000000 1.442998 2.504364 5.506108 2.497214 0.000000 5.881328 6.391451 9.163556 6.569580 6.560155 0.000000 1.695264 2.597436 5.790300 2.612910 2.605458 4.186065 0.000000 2.674681 1.438085 2.338118 2.966116 3.177092 7.810592 3.947777 0.000000 3.956911 2.343310 1.459749 4.331085 4.496443 8.280539 4.880622 1.529049 0.000000 2.692810 3.423466 6.726175 3.867435 2.973766 3.684404 1.405893 4.809546 5.613079 0.000000 2.692436 3.366112 6.073887 3.001889 3.875470 3.684404 1.406062 4.628320 5.411784 2.429744 0.000000 4.498472 5.068798 7.962112 5.223579 5.214272 1.382865 2.803211 6.488864 7.062289 2.422141 2.422245 0.000000 3.983593 4.596126 7.752353 5.014490 4.349720 2.428369 2.428411 6.024001 6.666201 1.385470 2.811339 1.421420 0.000000 3.983255 4.552930 7.185865 4.372469 5.017841 2.428194 2.428363 5.878321 6.495281 2.811071 1.385484 1.421315 2.462534 0.000000 6.066581 4.544319 1.376308 6.051897 6.798223 9.914005 6.887895 3.648550 2.433265 7.764779 7.057363 8.807245 8.677079 8.041426 0.000000 6.695677 5.039755 2.467477 6.932854 7.352295 9.994863 7.322814 4.358597 2.880777 8.004844 7.538881 8.982043 8.805589 8.378405 1.399663 0.000000 6.969967 5.603652 2.319288 6.692109 7.778058 10.864952 7.843620 4.631453 3.675273 8.849962 7.864795 9.769837 9.759200 8.862998 1.411712 2.458426 0.000000 8.058628 6.410480 3.704718 8.242053 8.749574 11.030764 8.614990 5.740826 4.278697 9.289573 8.729487 10.102193 10.008204 9.483439 2.402358 1.400670 2.808199 0.000000 8.276673 6.849173 3.603631 8.035278 9.096936 11.807899 9.048117 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0.15226 1.17433 0.81410 0.75120 0.53323 0.88506 0.83889 0.91704 0.09858 0.20043 0.17320 1.17439 0.81410 0.75515 0.51981 0.87549 0.81218 0.92964 0.05049 0.18848 0.10201 1.17440 0.81415 0.75780 0.50015 0.88527 0.80800 0.92429 0.09564 0.14612 0.08930 1.17435 0.81419 0.75243 0.51272 0.89807 0.83272 0.90108 0.17508 0.21285 -0.00975 0.50376 0.23202 0.51494 0.25775 0.50943 0.24940 0.51707 0.26224 0.50815 0.21943 0.50853 0.22128 0.51721 0.24310 0.51708 0.24291 0.52081 0.22667 0.51472 0.22770 0.51927 0.25551 0.51912 0.25166 0.50000 0.18442 0.49992 0.18423 0.52000 0.24973 -3.9383 -6.4273 3.4302 8.2817 -91.7957 -123.8565 -118.8552 26.6401 -10.8333 1.7754 19.7068 -12.3540 -7.3527 26.6401 -10.8333 1.7754 -144.7966 -112.3802 34.9375 -31.4422 -184.6049 69.3081 7.2048 -33.5122 14.6636 4.0297 -9689.0069 -1733.8989 -776.4734 559.5506 -205.6660 484.6130 103.5755 236.4208 128.1608 -1740.6221 -1667.0800 -423.5159 -86.2865 106.6402 85.6774 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2190999999998 AuxInfo=1/0/N:20,18,19,16,17,13,14,10,11,9,8,12,15,7,6,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.1,17.1/rA:35SOOO1O1NC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s1;s1;;s1;s2;s3s8;s7;s7;s6;s10s12;s11s12;s3;s15;s15;s16;s17;s18s19;s8;s8;s9;s9;s10;s11;s13;s14;s16;s17;s18;s19;s6;s6;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.886776 0.000000 5.169281 3.655548 0.000000 1.624132 2.819258 5.230633 0.000000 1.619759 2.854843 5.850698 2.815614 0.000000 6.034015 6.562906 9.908852 6.780349 6.762037 0.000000 1.846800 2.804420 6.382524 2.860407 2.846532 4.187301 0.000000 2.811920 1.480291 2.389798 3.191737 3.512702 8.012684 4.163737 0.000000 4.082653 2.377105 1.470045 4.379328 4.941605 8.456511 5.060650 1.531294 0.000000 2.805294 3.586248 7.231595 4.105989 3.129010 3.726201 1.407557 5.005522 5.882442 0.000000 2.807502 3.534553 6.777027 3.158997 4.103015 3.725876 1.407741 4.794247 5.446364 2.473270 0.000000 4.646815 5.245814 8.675147 5.437952 5.420119 1.387219 2.800083 6.692266 7.239589 2.460924 2.460879 0.000000 4.111465 4.758831 8.339226 5.242848 4.514588 2.445059 2.414770 6.224888 6.926644 1.403794 2.840822 1.429899 0.000000 4.112875 4.720681 7.950085 4.541264 5.234853 2.444933 2.414893 6.057269 6.562200 2.841049 1.403592 1.430255 2.466598 0.000000 6.454297 4.826566 1.406665 6.495500 7.201225 10.739579 7.504121 3.716402 2.459237 8.331456 7.775460 9.585682 9.337722 8.847485 0.000000 6.921696 5.162727 2.496960 7.070328 7.812981 10.434839 7.658187 4.385734 2.887056 8.426818 7.791116 9.399035 9.265437 8.694024 1.417101 0.000000 7.537024 6.029506 2.384835 7.451766 8.162703 12.113340 8.741922 4.762489 3.730987 9.589508 9.041726 10.933446 10.654684 10.166651 1.417281 2.460074 0.000000 8.330340 6.567662 3.762389 8.437242 9.223651 11.580621 9.013214 5.791428 4.301189 9.763596 9.077518 10.615585 10.538129 9.908806 2.442159 1.415050 2.824482 0.000000 8.840052 7.260016 3.687440 8.752537 9.514837 13.098733 9.939530 6.075926 4.900797 10.771585 10.159422 11.981746 11.765331 11.210058 2.442889 2.832072 1.408481 2.441428 0.000000 9.199635 7.500247 4.233772 9.199280 9.998331 12.864142 10.069940 6.518193 5.139826 10.859342 10.184923 11.847001 11.722123 11.103080 2.830190 2.458888 2.454038 1.411637 1.417339 0.000000 2.832672 2.138326 2.670765 2.623052 3.659693 8.325115 4.358724 1.107008 2.179994 5.398505 4.830222 6.982308 6.631957 6.179752 4.010587 4.819301 4.895216 6.184278 6.239297 6.798191 0.000000 3.233164 2.134722 2.628343 3.810099 3.407604 8.627217 4.715527 1.104426 2.184168 5.345728 5.565344 7.297068 6.637951 6.816014 3.965424 4.794203 4.831153 6.152746 6.177622 6.750225 1.811837 0.000000 4.218650 2.645153 2.130709 4.290995 5.370250 8.080484 4.948542 2.180797 1.107528 5.911967 5.043175 6.919691 6.827292 6.093525 2.777550 2.870067 4.094694 4.222881 5.125818 5.187772 2.499811 3.102662 0.000000 4.467202 2.598113 2.128155 5.087646 5.183964 8.314742 5.210197 2.180113 1.107932 5.803885 5.691257 7.164377 6.764410 6.669300 2.756677 2.839709 4.076042 4.190901 5.101726 5.158250 3.099946 2.539259 1.806531 0.000000 2.920309 3.662898 7.223490 4.411755 2.673257 4.623636 2.175944 4.968915 5.957687 1.094494 3.456696 3.461049 2.182603 3.935182 8.372474 8.568673 9.570908 9.920120 10.786997 10.953589 5.450839 5.079383 6.185812 5.808872 0.000000 2.925180 3.575765 6.404539 2.715747 4.419639 4.622560 2.176836 4.590396 5.180529 3.457147 1.094522 3.460587 3.934990 2.181592 7.375369 7.439185 8.585250 8.702609 9.689544 9.751239 4.417300 5.480369 4.643345 5.612241 4.347426 0.000000 4.971724 5.559338 9.111351 6.210517 5.107819 2.687980 3.411471 7.013022 7.707069 2.166512 3.936569 2.191300 1.095753 3.460559 10.093348 9.995726 11.408590 11.246133 12.505552 12.441013 7.503205 7.312397 7.689561 7.434490 2.514325 5.030719 0.000000 4.974014 5.502003 8.473710 5.139625 6.207005 2.687444 3.411776 6.748674 7.120677 3.936814 2.166628 2.191515 3.460443 1.095775 9.279184 9.041985 10.591404 10.183679 11.567891 11.391983 6.785653 7.597496 6.507686 7.281540 5.030927 2.513257 4.368110 0.000000 6.380799 4.584922 2.787414 6.648087 7.360482 9.438844 6.899642 4.103079 2.580309 7.622158 6.980058 8.452671 8.366611 7.789006 2.194270 1.094068 3.458249 2.174312 3.926047 3.443753 4.648114 4.644444 2.373288 2.343304 7.831343 6.699778 9.086659 8.127564 0.000000 7.470057 6.138502 2.561711 7.304579 7.958113 12.460646 8.852000 4.743310 4.028506 9.716477 9.235800 11.220115 10.871188 10.445640 2.167047 3.440884 1.094398 3.918625 2.190687 3.455329 4.738900 4.663642 4.519813 4.508274 9.629478 8.761025 11.629635 10.917873 4.350582 0.000000 8.859348 7.070420 4.659444 9.026450 9.820248 11.548776 9.343533 6.480409 4.952881 10.040907 9.319156 10.686677 10.689583 10.017901 3.432422 2.171035 3.920497 1.096026 3.437291 2.177257 6.930300 6.908839 4.743263 4.710064 10.258439 8.984662 11.367194 10.227516 2.488530 5.014584 0.000000 9.699304 8.187821 4.551688 9.546346 10.303357 14.145200 10.888786 6.928969 5.861476 11.733723 11.131396 13.006786 12.767384 12.218530 3.433363 3.927815 2.167520 3.436779 1.095757 2.183206 7.017846 6.948537 6.126143 6.103773 11.713341 10.632402 13.508482 12.578340 5.021803 2.520149 4.346732 0.000000 6.614781 7.129893 10.528631 7.506224 7.153357 1.016272 4.790616 8.603818 9.068134 4.054977 4.555101 2.099771 2.659460 3.371828 11.363060 11.047544 12.742312 12.187261 13.727443 13.481609 8.993100 9.129307 8.774260 8.836449 4.785068 5.518986 2.468396 3.701286 10.041412 13.089588 12.137296 14.777825 0.000000 6.615098 7.111777 10.313677 7.175629 7.491723 1.016269 4.790385 8.518698 8.874495 4.555241 4.054355 2.099804 3.371833 2.659036 11.082428 10.714441 12.457387 11.808506 13.395139 13.106225 8.762381 9.221321 8.383862 8.785177 5.519779 4.783403 3.701793 2.467464 9.707675 12.842357 11.725667 14.446293 1.742336 0.000000 10.274092 8.561656 5.328437 10.263583 11.085002 13.754337 11.097086 7.607803 6.212585 11.873938 11.170071 12.782692 12.693756 12.040894 3.925165 3.450473 3.445818 2.180277 2.185344 1.094975 7.884805 7.836394 6.215895 6.185405 11.982369 10.729611 13.399336 12.286912 4.345329 4.363552 2.512624 2.519675 14.367036 13.964453 0.000000 0.6195603 0.1008270 0.0914544 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 60495 LenC2= 9323 LenP2D= 28847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.39D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 220 220 220 221 221 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1294.12917160960 -1294.18465453986 -0.055482930255 -1294.54769506621 -0.363040526350 -1293.43442174062 1.113273325589 -1294.61064467533 -1.176222934715 -1294.72273498633 -0.112090311001 -1294.72780220956 -0.005067223229 -1294.72827421364 -0.000472004074 -1294.72842141442 -0.000147200782 -1294.72843786840 -0.000016453982 -1294.72828735997 0.000150508427 -1294.72828724319 0.000000116779 -1294.72828777418 -0.000000530988 -1294.72828796041 -0.000000186230 -1294.72828798569 -0.000000025275 -1294.72828798848 -0.000000002798 -1294.72828798857 -0.000000000090 -1294.72828798859 -0.000000000017 -1294.72828798859 0.000000000006 -1294.72828799 19 1.291473433838e+03 -6.251357056978e+03 2.059415593691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54946084e+00 -2.52868356e+00 1.34953166e+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 34 35 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014171381 -0.089727950 0.051377573 0.022391618 -0.038488827 0.031273472 -0.007742836 0.006018273 -0.003290104 0.024596972 0.009165869 -0.189285243 -0.045156935 0.158397553 0.096319847 0.003647022 0.003558650 -0.001058599 -0.042559882 -0.048424816 0.015439714 0.008041913 0.009833874 -0.000848645 0.002238547 0.002285813 -0.010719656 0.005976328 0.015774149 0.008958431 0.012352133 0.002654259 -0.013825180 -0.007277051 -0.008642324 0.003149612 -0.001375468 -0.005199231 -0.004235559 -0.003780181 0.000267670 0.004818051 0.002884068 0.003140045 -0.011727830 -0.002015639 0.000143244 0.003044539 0.000266393 -0.000850838 0.001828314 0.002721373 -0.004828716 0.009332275 0.008174244 -0.002359820 -0.008611751 0.008808764 -0.005446599 -0.000144728 0.003825010 0.000436404 0.005819936 0.002803062 0.002025922 -0.001564189 -0.003085349 0.002496697 0.001872478 -0.001386409 0.001332021 0.005220482 0.000607275 -0.000480809 -0.001843285 -0.000405125 0.001158795 0.001157935 -0.003423584 -0.000217264 0.005053878 -0.001007632 -0.004952314 -0.003278429 -0.004447454 0.001214958 0.005497500 -0.002260061 0.002462177 -0.003012244 0.001146932 -0.001864518 0.003596959 0.002390249 -0.000433215 -0.003297564 -0.005801279 0.001769086 0.010514099 -0.000338864 -0.008850332 -0.008282225 0.005020463 -0.003367883 0.000750135 0.189285243 0.029873806 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1294.81053118733 -1294.81057959721 -0.000048409875 -1294.81056790732 0.000011689886 -1294.81057988792 -0.000011980595 -1294.81058032289 -0.000000434969 -1294.81058037619 -0.000000053301 -1294.81058038267 -0.000000006481 -1294.81058038291 -0.000000000239 -1294.81058038288 0.000000000030 -1294.81058038290 -0.000000000027 -1294.81058038 10 1.289411054428e+03 -6.121428312719e+03 1.996027101532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.306479 -18.794344 -18.790704 -18.776081 -18.775231 -14.041214 -9.987470 -9.962327 -9.960010 -9.957581 -9.949851 -9.942871 -9.942320 -9.933149 -9.932768 -9.906356 -9.904792 -9.904313 -9.899869 -9.898433 -7.897295 -5.917044 -5.915589 -5.914555 -0.990259 -0.967098 -0.910827 -0.889611 -0.875413 -0.802866 -0.770794 -0.719340 -0.710670 -0.698292 -0.674490 -0.655776 -0.631726 -0.592437 -0.573250 -0.557851 -0.540946 -0.529178 -0.510151 -0.505772 -0.488943 -0.474265 -0.452735 -0.442611 -0.429256 -0.427640 -0.422784 -0.414838 -0.408699 -0.398329 -0.394931 -0.380553 -0.375449 -0.373286 -0.368922 -0.360881 -0.336703 -0.335208 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0.739040 0.769590 0.779649 0.787694 0.794943 0.824925 0.834217 0.848024 0.861923 0.870971 0.879223 0.909353 0.910209 0.915711 0.938566 0.942723 0.961066 0.965406 0.973972 0.988583 1.018648 1.020474 1.028080 1.050192 1.059767 1.084022 1.099327 1.125753 1.142221 1.165037 1.173943 1.179851 1.189102 1.288325 1.301597 1.309996 1.319503 1.367720 1.412283 1.442811 1.451519 1.490649 1.681198 1.794313 5.048106 5.107228 5.151910 7.341320 22.249405 22.278192 22.490855 22.506086 22.531033 22.544094 22.556197 22.598124 22.601783 22.632603 22.673080 22.674810 22.745246 22.771873 31.460824 41.409353 41.421827 41.489105 41.563357 191.580710 121.098266 29.118805 29.116201 29.118662 29.118465 22.046740 15.958100 15.957330 15.953088 15.958241 15.957968 15.954923 15.955012 15.955068 15.955166 15.956109 15.956302 15.955120 15.954801 15.956280 18.407521 17.469952 17.476093 17.476522 2.568972 2.522690 2.666880 2.867372 1.852491 1.626097 1.540825 1.949909 1.619391 1.713975 1.612838 1.905482 2.228853 1.419574 1.645293 1.889304 1.617354 1.515562 1.265210 1.389105 1.548593 1.719064 1.919416 1.174609 1.627825 1.601524 1.315298 1.447469 1.352123 2.223387 1.288293 1.634326 1.210299 1.151069 1.368196 1.612709 1.378845 1.935637 1.226831 1.490537 1.464116 1.403165 1.990571 1.509635 2.239402 1.523394 2.221546 1.853887 2.282955 2.369390 1.134893 1.562250 1.676358 3.310427 2.410077 1.395824 1.372426 2.485877 1.588589 2.658996 2.945996 1.419454 2.233094 1.823306 1.204491 1.335175 1.360468 1.363301 1.748575 1.684298 1.366841 1.270881 1.299377 1.290889 1.176585 1.602312 1.595852 1.355918 1.557286 1.993072 1.431060 0.914891 1.326893 1.738924 0.940961 1.730648 1.313108 1.253745 1.274298 1.393989 1.085790 1.354869 1.297564 1.240810 1.517747 1.327938 1.405405 1.503992 1.581939 1.702105 1.922732 1.435371 1.512817 2.147850 1.792501 1.732203 1.597854 1.711010 2.152721 1.811592 2.024146 1.617693 1.886566 1.911924 2.006563 1.581377 2.128113 2.319960 1.761321 1.912204 2.443764 1.791874 2.027526 2.001672 1.899099 1.909619 1.750779 1.975442 2.287680 2.304190 2.651824 2.921227 2.744973 2.705938 2.274479 2.597304 2.044735 2.745482 2.179860 2.410162 2.279497 2.194223 2.289479 2.568853 2.500662 2.935887 2.456878 2.724958 2.693025 2.647901 2.810709 2.651590 2.684195 2.700080 2.774103 2.916495 3.079529 2.914962 2.911153 2.925333 2.958548 2.895798 2.968133 3.121690 3.006634 2.987803 3.016218 3.055265 3.027164 3.002522 2.835844 2.574910 2.582851 2.708782 2.756305 2.549779 2.745776 2.617806 2.768282 2.699247 2.988638 2.846067 2.875171 3.372390 4.737570 3.216293 4.612945 3.012948 4.982771 5.380128 13.837522 13.877117 13.822683 29.743886 57.409385 57.409036 57.408264 57.408976 57.405444 57.406293 57.406112 57.392154 57.381589 57.392423 57.396241 57.396773 57.383004 57.381197 80.071007 105.854925 105.855013 105.847912 105.841858 495.352613 1.289411054428D+03 PT6134.700S 2018-04-10T04:40:26.000+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 34 35 S O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.130922 -0.477615 -0.276099 -0.548931 -0.539828 -0.679759 -0.132957 -0.261277 -0.283838 -0.204448 -0.195270 0.528983 -0.396478 -0.396837 0.367971 -0.369799 -0.386046 -0.221758 -0.195111 -0.263729 0.264215 0.227315 0.241163 0.220689 0.272418 0.270193 0.239688 0.240003 0.252516 0.257575 0.225220 0.229212 0.315578 0.315842 0.230277 0.00000 -14.04121 -9.98747 -9.96233 -9.96001 -9.95758 -9.94985 -9.94287 -9.94232 -9.93315 -9.93277 -9.90636 -9.90479 -9.90431 -9.89987 -9.89843 -7.89729 -5.91704 -5.91559 -5.91455 -0.99026 -0.96710 -0.91083 -0.88961 -0.87541 -0.80287 -0.77079 -0.71934 -0.71067 -0.69829 -0.67449 -0.65578 -0.63173 -0.59244 -0.57325 -0.55785 -0.54095 -0.52918 -0.51015 -0.50577 -0.48894 -0.47427 -0.45273 -0.44261 -0.42926 -0.42764 -0.42278 -0.41484 -0.40870 -0.39833 -0.39493 -0.38055 -0.37545 -0.37329 -0.36892 -0.36088 -0.33670 -0.33521 -0.32638 -0.31931 -0.31241 -0.30835 -0.27998 -0.27353 -0.26127 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181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.30648 -18.79434 -18.79070 -18.77608 -18.77523 -14.04121 -9.98747 -9.96233 -9.96001 -9.95758 -9.94985 -9.94287 -9.94232 -9.93315 -9.93277 -9.90636 -9.90479 -9.90431 -9.89987 -9.89843 -7.89729 -5.91704 -5.91559 -5.91455 -0.99026 -0.96710 -0.91083 -0.88961 -0.87541 -0.80287 -0.77079 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74108 1.22732 0.97832 1.00450 1.16054 0.55155 1.79676 1.79681 1.79625 0.21019 0.20845 0.20841 0.68196 0.70397 0.69773 0.54968 0.37324 0.32729 1.13270 0.85906 0.96501 0.96084 0.92044 1.20806 1.17581 0.26123 0.47581 0.45520 1.13233 0.85936 0.94376 0.90835 0.96043 1.19596 1.27386 0.16151 0.40271 0.44017 1.13288 0.85887 0.98228 1.01496 1.19675 1.23302 0.82688 0.48850 0.49681 0.28550 1.13288 0.85886 0.98357 1.01330 1.18547 0.89605 1.17482 0.47584 0.31774 0.46665 1.15903 0.83141 0.81226 0.75885 1.09017 1.01545 1.05050 0.37760 0.27032 0.31830 1.17436 0.81399 0.74518 0.57838 0.83480 0.86111 0.90684 0.10925 0.00384 0.05707 1.17439 0.81413 0.74588 0.63601 0.72175 0.91991 0.94905 0.00966 0.13697 0.17587 1.17440 0.81414 0.74812 0.61873 0.72770 0.91551 0.94471 0.02310 0.13158 0.17437 1.17440 0.81406 0.75723 0.53817 0.82141 0.92804 0.85980 0.08672 0.17040 0.06002 1.17440 0.81407 0.75711 0.53560 0.83857 0.86896 0.90192 0.14892 -0.01917 0.18772 1.17447 0.81412 0.77412 0.30528 0.80094 0.86717 0.87931 0.05378 -0.09030 -0.09387 1.17432 0.81417 0.74643 0.53602 0.86523 0.87552 0.89276 0.21282 0.07453 0.19084 1.17432 0.81417 0.74650 0.53564 0.85460 0.90862 0.87013 0.17419 0.19778 0.10660 1.17448 0.81406 0.77907 0.29110 0.81343 0.87180 0.84100 -0.08808 0.01067 0.13017 1.17432 0.81419 0.74772 0.52017 0.93476 0.87519 0.82719 0.10474 0.10938 0.24239 1.17435 0.81413 0.75044 0.54510 0.89872 0.90716 0.82031 0.03845 0.19402 0.23038 1.17442 0.81413 0.75492 0.53264 0.90637 0.89584 0.79740 -0.03312 0.16603 0.21436 1.17443 0.81417 0.75749 0.51294 0.92679 0.87964 0.79317 0.09987 0.04073 0.19684 1.17439 0.81421 0.75256 0.52599 0.92464 0.88101 0.80600 0.11623 0.07366 0.18803 0.50767 0.24769 0.51266 0.25314 0.51274 0.26632 0.51266 0.26506 0.50720 0.21202 0.50777 0.21448 0.51308 0.25277 0.51313 0.25320 0.51658 0.23649 0.51170 0.23773 0.51623 0.26144 0.51598 0.25684 0.49337 0.18875 0.49342 0.18897 0.51581 0.25700 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.985944 -0.414161 -0.278426 -0.516445 -0.505179 -0.683880 -0.084815 -0.283618 -0.272358 -0.210263 -0.208097 0.514979 -0.382649 -0.382557 0.362298 -0.350035 -0.373051 -0.222980 -0.196067 -0.256727 0.244642 0.234199 0.220937 0.222279 0.280777 0.277744 0.234151 0.233671 0.246932 0.250565 0.222322 0.227184 0.317881 0.317608 0.227193 0.00000 -1.86388925e+00 -2.63211906e+00 1.52858871e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7375 -6.6902 3.8853 9.0718 -82.3903 -122.5975 -126.3528 25.1802 -18.2656 -0.0527 28.0566 -12.1506 -15.9059 25.1802 -18.2656 -0.0527 -163.8591 -118.3138 60.8333 -16.2870 -165.7995 109.3771 -32.3526 -26.5645 23.2528 -10.3477 -10487.7213 -1592.8350 -789.9498 773.1363 -411.6447 302.0465 211.5834 288.0587 250.4063 -1976.6846 -2081.7991 -383.3861 -163.5033 100.8293 81.4278 0 -1294.8105804 3.206E-9 1.015E-5 20.8593893,-9.0337076,-11.8256817,18.7208862,-13.5800194,-0.0392152 C01 [X(C14H15N1O4S1)] -1.8638893 -2.6321191 1.5285887 @ -0.000000096 -0.000037218 0.000028068 -0.000022403 0.000008751 -0.000003174 0.000022129 0.000015296 0.000013026 -0.000007430 0.000000369 -0.000000066 -0.000007419 0.000008748 0.000005002 0.000004599 0.000005005 -0.000002755 0.000012379 0.000042951 -0.000021741 0.000028852 -0.000002289 -0.000022662 -0.000015953 -0.000005227 -0.000011664 -0.000023787 0.000001188 0.000000041 -0.000000218 -0.000025292 0.000004247 -0.000009721 -0.000005735 0.000009182 0.000005905 0.000002883 -0.000009031 0.000006729 0.000009581 -0.000005812 -0.000007429 0.000000286 -0.000013309 0.000006884 0.000001521 0.000000812 0.000005889 -0.000008799 0.000001586 -0.000000202 -0.000003458 0.000001853 -0.000001338 0.000000055 -0.000003513 0.000002746 -0.000001584 0.000009824 0.000004398 -0.000002418 0.000006334 -0.000012541 -0.000000814 0.000004100 0.000004458 -0.000000974 0.000004682 0.000003199 -0.000001856 0.000000068 0.000004202 0.000000923 -0.000002524 0.000000364 0.000000041 0.000000636 -0.000000964 0.000000785 0.000000645 0.000000276 -0.000001486 -0.000001080 -0.000000740 -0.000002092 0.000003497 -0.000000796 0.000001314 0.000000150 -0.000001445 -0.000001050 0.000002329 0.000001178 -0.000000473 0.000002367 -0.000002877 0.000003734 -0.000000151 0.000000261 -0.000001544 -0.000002444 0.000000914 -0.000001121 0.000001477 278.2190999999998 AuxInfo=1/0/N:20,18,19,16,17,13,14,10,11,9,8,12,15,7,6,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.1,17.1/rA:35SOOO1O1NC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s1;s1;;s1;s2;s3s8;s7;s7;s6;s10s12;s11s12;s3;s15;s15;s16;s17;s18s19;s8;s8;s9;s9;s10;s11;s13;s14;s16;s17;s18;s19;s6;s6;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000292327 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H15NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.2190999999998 0 1 AuxInfo=1/0/N:20,18,19,16,17,13,14,10,11,9,8,12,15,7,6,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.1,17.1/rA:35SOOO1O1NC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s1;s1;;s1;s2;s3s8;s7;s7;s6;s10s12;s11s12;s3;s15;s15;s16;s17;s18s19;s8;s8;s9;s9;s10;s11;s13;s14;s16;s17;s18;s19;s6;s6;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23556.inp" -scrdir="/scratch/" chk=000292327-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 000292327 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000033 0.090119 0.029065 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.135560e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1541.1795793558 238 552 238 77 77 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2190999999998 AuxInfo=1/0/N:20,18,19,16,17,13,14,10,11,9,8,12,15,7,6,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.1,17.1/rA:35SOOO1O1NC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s1;s1;;s1;s2;s3s8;s7;s7;s6;s10s12;s11s12;s3;s15;s15;s16;s17;s18s19;s8;s8;s9;s9;s10;s11;s13;s14;s16;s17;s18;s19;s6;s6;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.886776 0.000000 5.169281 3.655548 0.000000 1.624131 2.819258 5.230633 0.000000 1.619759 2.854842 5.850698 2.815614 0.000000 6.034015 6.562906 9.908852 6.780348 6.762037 0.000000 1.846800 2.804421 6.382525 2.860407 2.846532 4.187301 0.000000 2.811920 1.480291 2.389798 3.191737 3.512702 8.012684 4.163738 0.000000 4.082653 2.377106 1.470045 4.379328 4.941605 8.456511 5.060651 1.531294 0.000000 2.805294 3.586247 7.231595 4.105988 3.129010 3.726201 1.407557 5.005522 5.882442 0.000000 2.807502 3.534554 6.777028 3.158997 4.103015 3.725875 1.407741 4.794247 5.446365 2.473271 0.000000 4.646814 5.245814 8.675148 5.437952 5.420119 1.387219 2.800083 6.692266 7.239589 2.460924 2.460880 0.000000 4.111464 4.758830 8.339226 5.242847 4.514587 2.445059 2.414769 6.224888 6.926644 1.403794 2.840822 1.429899 0.000000 4.112875 4.720681 7.950085 4.541264 5.234853 2.444933 2.414893 6.057269 6.562201 2.841050 1.403592 1.430256 2.466598 0.000000 6.454297 4.826566 1.406665 6.495500 7.201225 10.739578 7.504121 3.716402 2.459236 8.331456 7.775460 9.585682 9.337722 8.847484 0.000000 6.921696 5.162727 2.496961 7.070329 7.812981 10.434839 7.658187 4.385735 2.887056 8.426818 7.791116 9.399035 9.265437 8.694024 1.417100 0.000000 7.537024 6.029505 2.384835 7.451766 8.162702 12.113340 8.741922 4.762489 3.730986 9.589507 9.041726 10.933446 10.654684 10.166651 1.417281 2.460074 0.000000 8.330340 6.567663 3.762389 8.437243 9.223651 11.580621 9.013215 5.791428 4.301189 9.763597 9.077519 10.615586 10.538129 9.908806 2.442159 1.415050 2.824481 0.000000 8.840052 7.260016 3.687441 8.752538 9.514837 13.098733 9.939531 6.075927 4.900797 10.771586 10.159423 11.981747 11.765331 11.210058 2.442890 2.832072 1.408481 2.441428 0.000000 9.199635 7.500247 4.233772 9.199280 9.998331 12.864142 10.069940 6.518193 5.139826 10.859342 10.184923 11.847001 11.722122 11.103080 2.830190 2.458887 2.454038 1.411636 1.417340 0.000000 2.832671 2.138326 2.670765 2.623052 3.659692 8.325114 4.358724 1.107007 2.179994 5.398505 4.830222 6.982308 6.631956 6.179751 4.010588 4.819302 4.895216 6.184278 6.239298 6.798191 0.000000 3.233164 2.134722 2.628343 3.810099 3.407604 8.627217 4.715527 1.104426 2.184169 5.345727 5.565344 7.297068 6.637951 6.816014 3.965425 4.794204 4.831154 6.152746 6.177622 6.750226 1.811837 0.000000 4.218649 2.645153 2.130710 4.290995 5.370249 8.080484 4.948543 2.180797 1.107528 5.911967 5.043176 6.919691 6.827291 6.093525 2.777550 2.870067 4.094694 4.222881 5.125819 5.187773 2.499811 3.102662 0.000000 4.467201 2.598112 2.128155 5.087645 5.183963 8.314742 5.210197 2.180113 1.107932 5.803884 5.691257 7.164376 6.764409 6.669300 2.756677 2.839709 4.076042 4.190901 5.101727 5.158250 3.099946 2.539259 1.806531 0.000000 2.920310 3.662898 7.223491 4.411755 2.673257 4.623637 2.175945 4.968915 5.957687 1.094494 3.456697 3.461049 2.182603 3.935183 8.372475 8.568674 9.570908 9.920121 10.786997 10.953589 5.450839 5.079383 6.185813 5.808872 0.000000 2.925180 3.575766 6.404540 2.715747 4.419639 4.622560 2.176836 4.590396 5.180529 3.457148 1.094522 3.460587 3.934990 2.181592 7.375369 7.439185 8.585250 8.702610 9.689545 9.751239 4.417300 5.480369 4.643345 5.612241 4.347428 0.000000 4.971724 5.559338 9.111351 6.210517 5.107819 2.687980 3.411471 7.013022 7.707070 2.166512 3.936569 2.191299 1.095753 3.460559 10.093348 9.995726 11.408590 11.246134 12.505553 12.441013 7.503205 7.312396 7.689561 7.434490 2.514325 5.030719 0.000000 4.974014 5.502004 8.473711 5.139625 6.207005 2.687443 3.411776 6.748674 7.120677 3.936814 2.166628 2.191516 3.460443 1.095775 9.279184 9.041985 10.591403 10.183679 11.567892 11.391983 6.785653 7.597496 6.507686 7.281540 5.030928 2.513257 4.368110 0.000000 6.380799 4.584922 2.787415 6.648087 7.360482 9.438844 6.899643 4.103079 2.580309 7.622158 6.980058 8.452671 8.366611 7.789006 2.194269 1.094068 3.458248 2.174312 3.926047 3.443753 4.648115 4.644444 2.373288 2.343304 7.831344 6.699779 9.086660 8.127565 0.000000 7.470057 6.138502 2.561711 7.304580 7.958113 12.460646 8.852000 4.743310 4.028506 9.716477 9.235800 11.220114 10.871187 10.445639 2.167047 3.440884 1.094399 3.918625 2.190687 3.455330 4.738900 4.663642 4.519813 4.508274 9.629478 8.761025 11.629635 10.917873 4.350581 0.000000 8.859348 7.070421 4.659445 9.026450 9.820248 11.548776 9.343534 6.480409 4.952882 10.040908 9.319157 10.686678 10.689583 10.017902 3.432422 2.171035 3.920496 1.096026 3.437292 2.177257 6.930300 6.908839 4.743263 4.710065 10.258439 8.984663 11.367194 10.227516 2.488530 5.014584 0.000000 9.699304 8.187822 4.551688 9.546347 10.303357 14.145201 10.888787 6.928970 5.861476 11.733724 11.131397 13.006786 12.767384 12.218531 3.433364 3.927816 2.167520 3.436779 1.095757 2.183207 7.017847 6.948538 6.126143 6.103773 11.713342 10.632402 13.508483 12.578340 5.021803 2.520150 4.346732 0.000000 6.614781 7.129893 10.528631 7.506224 7.153357 1.016272 4.790615 8.603818 9.068134 4.054978 4.555101 2.099771 2.659461 3.371829 11.363060 11.047544 12.742312 12.187261 13.727444 13.481608 8.993100 9.129307 8.774260 8.836449 4.785068 5.518986 2.468397 3.701286 10.041412 13.089588 12.137296 14.777826 0.000000 6.615098 7.111778 10.313678 7.175629 7.491723 1.016269 4.790385 8.518698 8.874496 4.555242 4.054355 2.099804 3.371833 2.659036 11.082428 10.714441 12.457387 11.808507 13.395140 13.106225 8.762381 9.221321 8.383863 8.785177 5.519780 4.783403 3.701794 2.467464 9.707675 12.842357 11.725667 14.446293 1.742336 0.000000 10.274092 8.561656 5.328438 10.263583 11.085002 13.754337 11.097087 7.607804 6.212584 11.873938 11.170072 12.782692 12.693756 12.040894 3.925165 3.450473 3.445818 2.180276 2.185345 1.094975 7.884805 7.836394 6.215896 6.185405 11.982370 10.729611 13.399336 12.286912 4.345329 4.363553 2.512623 2.519675 14.367036 13.964454 0.000000 C14H15NO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2190999999998 AuxInfo=1/0/N:20,18,19,16,17,13,14,10,11,9,8,12,15,7,6,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.1,17.1/rA:35SOOO1O1NC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s1;s1;;s1;s2;s3s8;s7;s7;s6;s10s12;s11s12;s3;s15;s15;s16;s17;s18s19;s8;s8;s9;s9;s10;s11;s13;s14;s16;s17;s18;s19;s6;s6;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6195603 0.1008270 0.0914544 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= 11935 NPrTT= 60495 LenC2= 9323 LenP2D= 28847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.39D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 221 221 221 221 221 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1294.16894104028 -1293.91081241339 0.258128626895 -1294.01273609665 -0.101923683263 -1293.97341847708 0.039317619576 -1294.75355390345 -0.780135426370 -1294.65262807187 0.100925831580 -1294.77690265655 -0.124274584684 -1294.80877580672 -0.031873150173 -1294.81001015822 -0.001234351496 -1294.81052176026 -0.000511602044 -1294.81055393113 -0.000032170869 -1294.81055925577 -0.000005324640 -1294.81045107879 0.000108176980 -1294.81045113923 -0.000000060436 -1294.81045128453 -0.000000145297 -1294.81045150870 -0.000000224171 -1294.81045166818 -0.000000159482 -1294.81045167465 -0.000000006474 -1294.81045167471 -0.000000000060 -1294.81045167482 -0.000000000103 -1294.81045167484 -0.000000000025 -1294.81045167486 -0.000000000018 -1294.81045167 22 1.289411738879e+03 -6.121429680976e+03 1.996027911066e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295866. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 5.61D+02 9.35D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 2.72D+02 4.48D+00. 105 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 1.51D+00 2.01D-01. 105 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 1.11D-03 3.50D-03. 84 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 1.75D-07 2.40D-05. 11 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 1.19D-11 3.03D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 2.70D-15 6.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 518 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.485 -36.680 202.703 15.080 5.503 136.898 462.472 -68.536 444.229 46.397 17.516 320.305 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2275.600S 2018-04-10T04:50:05.000+02:00 -88.30646 -18.79432 -18.79071 -18.77606 -18.77522 -14.04121 -9.98747 -9.96233 -9.96000 -9.95758 -9.94985 -9.94286 -9.94231 -9.93314 -9.93276 -9.90635 -9.90478 -9.90430 -9.89986 -9.89843 -7.89728 -5.91703 -5.91557 -5.91454 -0.99025 -0.96710 -0.91082 -0.88960 -0.87541 -0.80285 -0.77078 -0.71933 -0.71067 -0.69829 -0.67449 -0.65577 -0.63172 -0.59244 -0.57325 -0.55785 -0.54094 -0.52918 -0.51013 -0.50577 -0.48894 -0.47426 -0.45273 -0.44261 -0.42925 -0.42764 -0.42278 -0.41484 -0.40870 -0.39832 -0.39493 -0.38055 -0.37545 -0.37329 -0.36892 -0.36088 -0.33670 -0.33520 -0.32637 -0.31931 -0.31241 -0.30835 -0.27998 -0.27353 -0.26126 -0.25937 -0.25571 -0.25369 -0.24850 -0.23144 -0.22423 -0.20891 -0.19139 -0.11440 -0.07407 -0.06542 -0.03550 -0.02497 -0.02321 0.00846 0.01648 0.03507 0.04222 0.07867 0.07920 0.08728 0.09102 0.09973 0.10607 0.12032 0.12616 0.13458 0.13548 0.13597 0.14494 0.15099 0.15323 0.16255 0.16477 0.17046 0.17518 0.19765 0.20730 0.20946 0.22036 0.22543 0.23298 0.25322 0.25546 0.26160 0.26360 0.27436 0.28070 0.28620 0.29933 0.30482 0.30986 0.31148 0.31403 0.32004 0.32422 0.33807 0.33976 0.34782 0.36365 0.36544 0.36633 0.36702 0.37006 0.37239 0.38059 0.38626 0.39011 0.39798 0.40020 0.40483 0.41062 0.41282 0.42053 0.42768 0.44106 0.44347 0.44937 0.46478 0.46904 0.48066 0.48372 0.49003 0.49689 0.51909 0.56120 0.59178 0.60074 0.60208 0.60388 0.61203 0.62769 0.63220 0.63786 0.65100 0.65243 0.65634 0.67742 0.69483 0.70394 0.71872 0.73907 0.76960 0.77966 0.78774 0.79495 0.82493 0.83422 0.84806 0.86193 0.87098 0.87924 0.90936 0.91021 0.91572 0.93857 0.94273 0.96108 0.96542 0.97398 0.98856 1.01866 1.02045 1.02809 1.05023 1.05978 1.08403 1.09933 1.12576 1.14223 1.16507 1.17396 1.17986 1.18913 1.28833 1.30160 1.30999 1.31951 1.36771 1.41228 1.44280 1.45154 1.49064 1.68122 1.79430 5.04813 5.10726 5.15195 7.34134 22.24941 22.27820 22.49086 22.50609 22.53104 22.54410 22.55621 22.59813 22.60179 22.63261 22.67309 22.67482 22.74525 22.77188 31.46082 41.40937 41.42184 41.48912 41.56336 191.58073 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.986200 -0.414238 -0.278389 -0.516513 -0.505244 -0.683816 -0.084623 -0.283540 -0.272338 -0.210396 -0.208235 0.514900 -0.382618 -0.382480 0.362193 -0.349891 -0.373101 -0.223025 -0.196050 -0.256750 0.244610 0.234178 0.220940 0.222281 0.280793 0.277704 0.234122 0.233628 0.246916 0.250583 0.222343 0.227186 0.317878 0.317600 0.227192 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O O N C C C C C C C C C C C C C C 0.986200 -0.414238 -0.278389 -0.516513 -0.505244 -0.048338 -0.084623 0.195247 0.170883 0.070398 0.069470 0.514900 -0.148496 -0.148852 0.362193 -0.102976 -0.122518 -0.000682 0.031136 -0.029558 0.00000 -1.99502750e+00 2.94896630e+00 -2.48097744e-01 2.90484704e+02 -3.66803188e+01 2.02703239e+02 1.50804011e+01 5.50252708e+00 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