Gaussian 09 GINC-KIMIK2019 CBGUSER 000179813 EM64L-G09RevD.01 7-Oct-2017 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 262.1750999999999 0 1 AuxInfo=1/0/N:17,12,18,16,11,10,15,9,14,13,8,7,6,5,3,4,2,1/CRV:7.3,9.3,10.3,13.1,14.1,16.1/rA:35SOOO1O1O1ONCCCCC3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s9;s1;s11;s3s4s9;s2s5s12;s6s8;s2;s15;s7s16;s9;s10;s10;s11;s11;s12;s12;s8;s16;s16;s17;s17;s17;s18;s18;s3;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23639.inp" -scrdir="/scratch/" chk=000179813.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 000179813 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 16 16 14 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 31.9720718 15.9949146 15.9949146 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 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 2 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 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 1 1 2 2 3 3 4 5 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 15 16 16 16 17 17 17 18 18 10 11 14 16 13 34 13 14 15 18 35 9 15 26 10 13 19 20 21 12 22 23 14 24 25 17 18 27 28 29 30 31 32 33 1.8136 1.8146 1.3744 1.4592 1.3684 0.9986 1.2094 1.2097 1.2181 1.4263 0.9969 1.4703 1.4083 1.0182 1.5297 1.5327 1.14 1.1109 1.1069 1.5183 1.114 1.1134 1.5059 1.1135 1.1169 1.4982 1.5294 1.1056 1.1052 1.0985 1.1037 1.0994 1.1079 1.1063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 14 13 18 9 9 15 8 8 8 10 10 13 1 1 1 9 9 20 1 1 1 12 12 22 11 11 11 14 14 24 3 3 4 2 2 5 6 6 8 2 2 2 18 18 27 15 15 15 29 29 30 7 7 7 16 16 32 1 2 3 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 16 34 35 15 26 26 10 13 19 13 19 19 9 20 21 20 21 21 12 22 23 22 23 23 14 24 25 24 25 25 4 9 9 5 12 12 8 17 17 18 27 28 27 28 28 29 30 31 30 31 31 16 32 33 32 33 33 104.3821 118.9137 112.3747 109.9317 119.9846 116.4453 122.1037 111.2284 112.0411 108.4701 108.3537 109.5466 107.0981 108.6389 108.2181 111.8625 110.6449 110.934 106.507 110.0482 106.4328 111.073 111.245 111.9249 105.9167 110.581 111.7101 111.2435 110.1358 108.0382 104.9357 120.2965 112.2282 127.4659 122.4876 108.3769 129.133 119.9961 125.0974 114.8772 111.1935 108.8056 100.7207 111.6585 113.3368 110.5574 112.7871 109.9126 112.123 107.0153 107.8181 106.8849 110.8292 102.9875 109.847 111.8665 111.5198 109.4621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 16 16 14 14 14 34 34 35 35 35 15 15 15 26 26 26 9 9 26 26 8 8 8 13 13 13 19 19 19 8 8 10 10 19 19 1 1 1 22 22 22 23 23 23 11 11 24 24 25 25 6 6 6 8 8 8 2 2 2 27 27 27 28 28 28 1 1 1 1 1 1 2 2 2 2 2 3 3 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 10 11 11 11 14 14 16 16 16 13 13 18 18 18 9 9 9 9 9 9 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 9 20 21 12 22 23 5 12 18 27 28 4 9 16 32 33 10 13 19 10 13 19 6 17 6 17 1 20 21 1 20 21 1 20 21 3 4 3 4 3 4 14 24 25 14 24 25 14 24 25 2 5 2 5 2 5 29 30 31 29 30 31 7 32 33 7 32 33 7 32 33 105.0315 -134.7869 -17.7627 80.2225 -159.1278 -44.2895 -3.7439 175.7226 69.3962 -53.9852 -170.2174 0.5257 179.4919 59.6197 179.4013 -64.062 123.9653 -114.5881 3.4233 -69.5585 51.8882 169.8996 -6.7531 175.1177 -172.4427 9.4281 71.9027 -46.7607 -164.7443 -51.6728 -170.3363 71.6802 -168.1919 73.1447 -44.8389 8.7372 -172.3874 131.8226 -49.302 -110.0876 68.7878 169.4641 -67.4911 49.4078 51.7557 174.8005 -68.3005 -66.5165 56.5283 173.4273 144.6079 -35.9722 20.6537 -159.9264 -93.4323 85.9876 -122.6111 -3.2863 115.4469 55.4086 174.7334 -66.5333 -103.884 141.7997 18.8326 17.8504 -96.4659 140.567 143.4985 29.1822 -93.7849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 210 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= 10731 NPrTT= 53729 LenC2= 8734 LenP2D= 27129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.16D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00093 0.00161 0.00262 0.00401 0.00466 0.00504 0.00657 0.00917 0.01065 0.01133 0.01622 0.01783 0.02121 0.03677 0.03822 0.04047 0.04345 0.04502 0.04666 0.04841 0.05062 0.05294 0.05328 0.05428 0.05584 0.05680 0.05801 0.05995 0.06218 0.06659 0.07098 0.07643 0.09376 0.11387 0.11623 0.11663 0.12112 0.13096 0.13942 0.13974 0.14099 0.14530 0.15161 0.15860 0.16073 0.16225 0.16456 0.18438 0.18557 0.19773 0.20579 0.21886 0.22084 0.22121 0.22722 0.23101 0.23491 0.24457 0.24921 0.24939 0.25131 0.25188 0.25652 0.26961 0.28181 0.28885 0.29501 0.29870 0.30768 0.31861 0.31896 0.32167 0.32227 0.32436 0.32445 0.32677 0.32814 0.32981 0.33056 0.33158 0.33255 0.33418 0.33822 0.33865 0.34758 0.36020 0.36602 0.42747 0.44600 0.45894 0.47606 0.48077 0.49175 0.50654 0.76098 0.87452 0.98108 1.00329 RFO step: Lambda=-1.09926408D-07. 1 2 3 0.00171405 0.00000146 0.00000000 0.00000071 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 3.59657 3.58281 2.61463 2.85053 2.62963 1.88266 2.36739 2.37990 2.39894 2.74782 1.88970 2.75713 2.62557 1.93187 2.91620 2.90212 2.10661 2.08015 2.08088 2.90830 2.08180 2.07999 2.87343 2.08537 2.09361 2.87611 2.91090 2.08960 2.08151 2.08495 2.08362 2.08683 2.08785 2.10242 1.77145 2.07726 1.90561 1.87072 2.11367 2.05416 2.11475 1.96521 1.97902 1.82549 1.93290 1.89861 1.85437 1.96144 1.85265 1.88619 1.91414 1.93218 1.91525 1.95149 1.83387 1.88709 1.93522 1.95061 1.90101 1.95142 1.95373 1.91592 1.90101 1.88039 1.85760 2.13529 1.96704 2.18011 2.16186 1.94231 2.17895 2.12171 2.14238 2.01909 2.00266 1.89355 1.77024 1.91879 1.94977 1.92339 1.97920 1.90453 1.90138 1.90570 1.89776 1.87230 1.98851 1.83594 1.96402 1.88484 1.90419 1.88068 1.79718 -2.39362 -0.34000 1.40167 -2.78092 -0.75289 -0.11236 3.01739 1.11205 -1.04120 -3.06659 -0.02529 3.07647 0.89076 2.95167 -1.28864 2.09490 -1.97640 0.03624 -1.08367 1.12823 3.14086 -0.03257 3.10627 -3.13591 0.00293 0.95051 -1.10579 3.06148 -1.28581 2.94107 0.82516 2.96558 0.90927 -1.20663 0.46363 -2.71901 2.69243 -0.49021 -1.53179 1.56876 3.02749 -1.11721 0.94165 0.98717 3.12566 -1.09867 -1.13745 1.00104 3.05989 2.65698 -0.49658 0.48868 -2.66489 -1.51955 1.61007 -2.99218 -0.86387 1.17512 0.15220 2.28051 -1.96369 -1.60841 2.64215 0.60257 0.53128 -1.50135 2.74226 2.67236 0.63973 -1.39985 -0.00001 -0.00003 -0.00004 0.00002 -0.00006 0.00000 0.00001 0.00005 -0.00005 -0.00006 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00007 -0.00002 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 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00002 -0.00008 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00000 -0.00005 0.00002 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 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 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00026 0.00030 -0.00009 0.00001 -0.00015 0.00000 -0.00001 -0.00002 -0.00003 0.00007 0.00002 -0.00010 -0.00003 0.00003 0.00005 0.00018 -0.00004 -0.00001 -0.00002 -0.00004 0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00005 -0.00001 -0.00001 -0.00007 0.00010 0.00013 0.00000 0.00005 -0.00018 0.00011 -0.00001 0.00012 0.00026 -0.00014 -0.00004 -0.00019 -0.00001 -0.00012 -0.00005 0.00003 0.00003 0.00012 -0.00012 0.00001 -0.00006 0.00004 0.00005 0.00007 -0.00003 -0.00001 -0.00006 0.00000 0.00000 0.00010 0.00007 0.00009 -0.00015 0.00006 -0.00001 -0.00005 -0.00002 -0.00008 0.00009 0.00003 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00029 -0.00004 -0.00012 0.00011 -0.00009 -0.00017 0.00001 -0.00004 -0.00003 0.00002 0.00003 0.00001 -0.00042 -0.00047 -0.00041 0.00016 0.00015 0.00021 0.00016 0.00008 -0.00010 -0.00012 -0.00010 -0.00003 0.00013 0.00018 0.00018 0.00016 0.00183 0.00173 0.00172 0.00095 0.00084 0.00084 -0.00053 -0.00083 0.00039 0.00009 0.00020 0.00034 0.00014 0.00016 0.00030 0.00010 0.00049 0.00063 0.00043 -0.00185 -0.00168 -0.00188 -0.00171 -0.00211 -0.00194 -0.00044 -0.00047 -0.00038 -0.00040 -0.00043 -0.00035 -0.00056 -0.00059 -0.00051 -0.00036 -0.00044 -0.00033 -0.00041 -0.00045 -0.00053 -0.00068 -0.00037 -0.00066 -0.00038 -0.00007 -0.00036 0.00006 0.00009 0.00005 0.00007 0.00010 0.00006 0.00008 0.00012 0.00008 -0.00006 -0.00014 -0.00007 0.00008 -0.00010 -0.00001 0.00002 0.00006 -0.00004 -0.00014 0.00001 -0.00007 0.00002 -0.00002 -0.00004 0.00013 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00006 0.00001 0.00000 0.00001 0.00003 -0.00003 0.00002 0.00002 -0.00006 0.00005 0.00006 -0.00030 -0.00002 0.00010 -0.00008 0.00006 0.00003 -0.00016 -0.00001 0.00013 -0.00006 -0.00020 0.00012 0.00005 -0.00004 0.00004 0.00004 0.00004 0.00002 -0.00014 -0.00001 0.00008 0.00000 -0.00006 0.00005 -0.00004 -0.00003 0.00000 0.00010 0.00006 -0.00005 -0.00001 0.00008 0.00003 -0.00011 -0.00001 0.00002 -0.00001 0.00012 -0.00009 0.00006 0.00009 -0.00016 -0.00003 0.00002 0.00007 -0.00002 -0.00009 0.00007 -0.00006 0.00010 0.00004 0.00001 -0.00012 -0.00002 -0.00003 0.00032 0.00024 0.00037 0.00032 0.00034 0.00029 0.00006 -0.00002 -0.00021 -0.00034 -0.00031 -0.00010 -0.00010 -0.00085 -0.00091 -0.00091 0.00024 0.00030 0.00015 0.00040 0.00046 0.00031 0.00032 0.00011 0.00015 -0.00006 0.00013 0.00014 0.00009 0.00006 0.00006 0.00001 0.00006 0.00006 0.00001 0.00043 0.00043 0.00052 0.00053 0.00064 0.00064 0.00057 0.00052 0.00064 0.00053 0.00048 0.00060 0.00048 0.00043 0.00055 -0.00181 -0.00189 -0.00181 -0.00189 -0.00190 -0.00198 -0.00224 -0.00228 -0.00232 -0.00202 -0.00207 -0.00211 0.00076 0.00073 0.00084 0.00080 0.00077 0.00088 0.00072 0.00069 0.00080 0.00020 0.00016 -0.00016 0.00009 -0.00025 -0.00001 0.00001 0.00004 -0.00007 -0.00007 0.00003 -0.00017 -0.00002 0.00001 0.00001 0.00030 -0.00006 -0.00001 -0.00004 -0.00003 0.00001 -0.00001 0.00005 -0.00003 -0.00002 -0.00007 -0.00007 0.00000 -0.00001 -0.00001 0.00004 0.00003 0.00001 0.00001 -0.00013 0.00015 0.00019 -0.00030 0.00003 -0.00008 0.00003 0.00006 0.00015 0.00010 -0.00016 0.00010 -0.00025 -0.00022 0.00000 0.00001 -0.00001 0.00006 0.00016 -0.00008 0.00003 -0.00020 0.00003 0.00013 0.00007 -0.00009 0.00004 -0.00010 -0.00003 0.00000 0.00020 0.00013 0.00004 -0.00016 0.00014 0.00002 -0.00016 -0.00003 -0.00006 0.00009 0.00015 -0.00011 0.00002 0.00010 -0.00015 -0.00003 0.00031 0.00003 -0.00014 0.00002 -0.00003 -0.00022 0.00011 0.00000 -0.00002 -0.00010 0.00002 -0.00002 -0.00010 -0.00023 -0.00004 0.00048 0.00049 0.00050 0.00022 0.00006 -0.00031 -0.00047 -0.00041 -0.00014 0.00003 -0.00066 -0.00073 -0.00076 0.00207 0.00203 0.00187 0.00135 0.00130 0.00114 -0.00021 -0.00072 0.00054 0.00004 0.00033 0.00047 0.00023 0.00021 0.00036 0.00012 0.00054 0.00069 0.00045 -0.00143 -0.00125 -0.00136 -0.00118 -0.00147 -0.00129 0.00013 0.00006 0.00026 0.00012 0.00005 0.00025 -0.00008 -0.00016 0.00004 -0.00217 -0.00234 -0.00214 -0.00230 -0.00236 -0.00252 -0.00291 -0.00265 -0.00299 -0.00240 -0.00214 -0.00247 0.00082 0.00082 0.00089 0.00087 0.00087 0.00094 0.00080 0.00080 0.00087 3.59677 3.58297 2.61446 2.85061 2.62938 1.88265 2.36739 2.37994 2.39888 2.74775 1.88973 2.75696 2.62556 1.93188 2.91621 2.90242 2.10654 2.08014 2.08084 2.90828 2.08181 2.07998 2.87348 2.08534 2.09360 2.87604 2.91083 2.08960 2.08150 2.08494 2.08366 2.08686 2.08787 2.10243 1.77132 2.07741 1.90580 1.87042 2.11370 2.05407 2.11478 1.96526 1.97917 1.82559 1.93274 1.89870 1.85412 1.96122 1.85265 1.88620 1.91413 1.93225 1.91542 1.95141 1.83391 1.88690 1.93525 1.95075 1.90108 1.95133 1.95377 1.91582 1.90098 1.88039 1.85780 2.13541 1.96708 2.17995 2.16200 1.94233 2.17879 2.12168 2.14232 2.01918 2.00281 1.89344 1.77026 1.91889 1.94962 1.92336 1.97951 1.90456 1.90124 1.90573 1.89774 1.87208 1.98862 1.83594 1.96400 1.88474 1.90420 1.88067 1.79708 -2.39385 -0.34004 1.40215 -2.78043 -0.75239 -0.11214 3.01745 1.11174 -1.04167 -3.06700 -0.02542 3.07650 0.89010 2.95094 -1.28940 2.09697 -1.97436 0.03811 -1.08232 1.12953 -3.14118 -0.03278 3.10555 -3.13537 0.00297 0.95085 -1.10532 3.06172 -1.28560 2.94142 0.82528 2.96613 0.90996 -1.20619 0.46220 -2.72025 2.69106 -0.49139 -1.53326 1.56747 3.02762 -1.11715 0.94191 0.98729 3.12571 -1.09842 -1.13754 1.00088 3.05994 2.65481 -0.49892 0.48654 -2.66719 -1.52191 1.60755 -2.99510 -0.86653 1.17213 0.14979 2.27836 -1.96616 -1.60759 2.64297 0.60346 0.53215 -1.50048 2.74320 2.67316 0.64053 -1.39898 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000018 0.006281 0.001714 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.229740e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 5 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 15 16 16 16 17 17 17 18 18 10 11 14 16 13 34 13 14 15 18 35 9 15 26 10 13 19 20 21 12 22 23 14 24 25 17 18 27 28 29 30 31 32 33 1.9032 1.8959 1.3836 1.5084 1.3915 0.9963 1.2528 1.2594 1.2695 1.4541 1.0 1.459 1.3894 1.0223 1.5432 1.5357 1.1148 1.1008 1.1012 1.539 1.1016 1.1007 1.5206 1.1035 1.1079 1.522 1.5404 1.1058 1.1015 1.1033 1.1026 1.1043 1.1048 1.1126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 10 14 13 18 9 9 15 8 8 8 10 10 13 1 1 1 9 9 20 1 1 1 12 12 22 11 11 11 14 14 24 3 3 4 2 2 5 6 6 8 2 2 2 18 18 27 15 15 15 29 29 30 7 7 7 16 16 32 1 2 3 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 16 34 35 15 26 26 10 13 19 13 19 19 9 20 21 20 21 21 12 22 23 22 23 23 14 24 25 24 25 25 4 9 9 5 12 12 8 17 17 18 27 28 27 28 28 29 30 31 30 31 31 16 32 33 32 33 33 101.4965 119.0182 109.1836 107.1844 121.1044 117.6946 121.1664 112.598 113.3894 104.593 110.7469 108.7821 106.2475 112.3821 106.1489 108.0708 109.6723 110.7058 109.736 111.812 105.0731 108.1225 110.8801 111.7619 108.9197 111.8079 111.9407 109.7743 108.9199 107.7383 106.4327 122.343 112.7028 124.911 123.8655 111.286 124.8447 121.5652 122.7491 115.6855 114.7442 108.4924 101.4272 109.9386 111.7135 110.2021 113.3998 109.1217 108.9412 109.1886 108.7337 107.2751 113.933 105.1914 112.53 107.9935 109.1019 107.7552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 16 16 14 14 14 34 34 35 35 35 15 15 15 26 26 26 9 9 26 26 8 8 8 13 13 13 19 19 19 8 8 10 10 19 19 1 1 1 22 22 22 23 23 23 11 11 24 24 25 25 6 6 6 8 8 8 2 2 2 27 27 27 28 28 1 1 1 1 1 1 2 2 2 2 2 3 3 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 10 10 10 11 11 11 14 14 16 16 16 13 13 18 18 18 9 9 9 9 9 9 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 9 20 21 12 22 23 5 12 18 27 28 4 9 16 32 33 10 13 19 10 13 19 6 17 6 17 1 20 21 1 20 21 1 20 21 3 4 3 4 3 4 14 24 25 14 24 25 14 24 25 2 5 2 5 2 5 29 30 31 29 30 31 7 32 33 7 32 33 7 32 102.9707 -137.1441 -19.4805 80.3097 -159.335 -43.1375 -6.4378 172.884 63.7155 -59.6565 -175.7029 -1.4489 176.2688 51.037 169.118 -73.8337 120.0287 -113.2392 2.0765 -62.0895 64.6426 -180.0417 -1.8662 177.9762 -179.6742 0.1681 54.4605 -63.3573 175.4101 -73.6715 168.5107 47.2782 169.9154 52.0976 -69.135 26.5638 -155.7876 154.2646 -28.0868 -87.7651 89.8835 173.4621 -64.0112 53.9524 56.5604 179.0871 -62.9493 -65.1713 57.3554 175.3189 152.234 -28.4522 27.9993 -152.6869 -87.0638 92.2501 -171.4395 -49.4963 67.3293 8.7202 130.6634 -112.5109 -92.1551 151.3839 34.5248 30.4402 -86.0209 157.12 153.1147 36.6536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.1750999999999 AuxInfo=1/0/N:17,12,18,16,11,10,15,9,14,13,8,7,6,5,3,4,2,1/CRV:7.3,9.3,10.3,13.1,14.1,16.1/rA:35SOOO1O1O1ONCCCCC3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s9;s1;s11;s3s4s9;s2s5s12;s6s8;s2;s15;s7s16;s9;s10;s10;s11;s11;s12;s12;s8;s16;s16;s17;s17;s17;s18;s18;s3;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.042928 0.000000 3.631901 7.544810 0.000000 3.306025 5.721126 2.237183 0.000000 4.643433 2.266860 6.818898 5.307099 0.000000 5.224384 9.151897 4.057002 4.832999 9.334505 0.000000 7.248834 3.327630 8.814399 6.962089 2.856357 11.359381 0.000000 3.216697 7.787431 2.611526 3.650383 7.599152 2.276480 9.906025 0.000000 2.720787 6.617487 2.410034 2.463124 6.590622 2.764137 8.698073 1.470279 0.000000 1.813604 5.433858 3.546321 2.962212 5.642427 3.878896 7.889293 2.476012 1.529749 0.000000 1.814619 3.586031 4.249439 3.076944 2.932466 6.494396 5.450155 4.672676 3.754028 2.866511 0.000000 2.736223 2.337052 5.653157 4.251015 2.455739 7.324634 4.904643 5.687556 4.707580 3.468265 1.518267 0.000000 2.947397 6.437703 1.368370 1.209449 6.027303 3.847333 7.966576 2.490400 1.532665 2.483090 3.398662 4.647332 0.000000 4.092193 1.374431 6.592364 4.969784 1.209738 8.628693 3.442648 7.021836 5.954082 4.848082 2.486019 1.505892 5.627256 0.000000 4.585156 8.997019 3.507420 4.676777 8.948737 1.218071 11.171337 1.408337 2.492954 3.592639 6.032701 6.976375 3.536522 8.322838 0.000000 6.424771 1.459220 8.738264 6.834164 2.742799 10.519872 2.434064 9.179778 7.974784 6.856068 4.852268 3.720362 7.667600 2.440853 10.392966 0.000000 5.453780 10.184035 4.336346 5.903389 9.977596 2.413874 12.342404 2.450142 3.822311 4.797470 7.049250 8.041674 4.707468 9.418071 1.498190 11.595538 0.000000 6.910721 2.466192 8.628724 6.613503 3.020280 10.720813 1.426264 9.453046 8.163732 7.272641 5.187632 4.417419 7.611614 3.072124 10.648380 1.529422 11.902272 0.000000 3.731718 7.025748 3.070901 2.851367 7.260389 2.270846 9.131945 2.126831 1.140020 2.192427 4.571714 5.360070 2.162438 6.544577 2.540000 8.346713 4.027307 8.471845 0.000000 2.404815 5.939516 4.388261 4.046271 6.361851 3.785888 8.665835 2.651066 2.184647 1.110936 3.692878 4.013707 3.458038 5.473122 3.519438 7.390217 4.607858 7.973144 2.624957 0.000000 2.451455 4.715747 4.113095 2.889473 5.244542 4.450580 7.227489 3.423611 2.185289 1.106942 2.805267 3.099902 2.835026 4.342439 4.412223 6.102963 5.732716 6.475857 2.443072 1.777166 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0.83552 1.29041 1.07354 1.05255 0.43570 0.26912 0.32168 1.13228 0.85957 0.94164 0.89076 1.18391 0.97993 1.29964 0.41494 0.24111 0.50202 1.15918 0.83117 0.82396 0.71008 0.96267 1.03738 1.10939 0.12991 0.20890 0.38461 1.17433 0.81409 0.73069 0.56698 0.82044 0.92545 0.85948 -0.02727 0.21407 0.06925 1.17426 0.81417 0.71554 0.79034 0.91410 0.85393 0.90847 0.17665 0.12723 0.23299 1.17425 0.81422 0.71430 0.80054 0.81373 0.93244 0.93368 0.08562 0.22485 0.22574 1.17423 0.81414 0.72552 0.63616 0.84949 0.92275 0.92128 0.05160 0.16800 0.18947 1.17462 0.81388 0.81090 0.22066 0.80792 0.83077 0.81332 0.08971 0.10891 0.14895 1.17459 0.81390 0.81139 0.22232 0.87791 0.84430 0.74603 0.03507 0.07076 0.12898 1.17453 0.81419 0.79923 0.20118 0.88281 0.82365 0.79141 0.06072 0.07482 0.11091 1.17443 0.81411 0.75599 0.60028 0.70154 0.97701 0.91443 0.06021 0.22906 0.08943 1.17415 0.81431 0.72516 0.71489 0.89429 0.94340 0.92087 0.17587 0.24440 0.19739 1.17438 0.81431 0.74898 0.58287 0.97842 0.73664 0.89062 0.25466 0.04763 0.10051 0.48743 0.21163 0.50375 0.20265 0.50528 0.22116 0.50219 0.21041 0.49872 0.19238 0.50400 0.24160 0.49958 0.24012 0.49207 0.18836 0.50778 0.24606 0.51340 0.26783 0.50739 0.25163 0.50394 0.23663 0.50638 0.24818 0.51348 0.25893 0.51387 0.27518 0.46786 0.14722 0.47184 0.15836 -1.5133 0.0151 2.4829 2.9077 -115.2594 -127.0024 -115.7612 27.9989 2.5764 2.9902 4.0816 -7.6614 3.5798 27.9989 2.5764 2.9902 -151.5058 -83.1565 -43.2330 -23.4285 28.8746 69.8988 -44.0567 -15.7168 -4.4681 -54.8171 -9116.6001 -1350.5839 -885.0151 1866.5605 270.0621 1368.3087 -64.2027 229.9831 -95.2238 -2184.4186 -1699.6315 -346.4701 -96.9997 84.3003 418.4239 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 0 262.1750999999999 AuxInfo=1/0/N:17,12,18,16,11,10,15,9,14,13,8,7,6,5,3,4,2,1/CRV:7.3,9.3,10.3,13.1,14.1,16.1/rA:35SOOO1O1O1ONCCCCC3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s9;s1;s11;s3s4s9;s2s5s12;s6s8;s2;s15;s7s16;s9;s10;s10;s11;s11;s12;s12;s8;s16;s16;s17;s17;s17;s18;s18;s3;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.228441 0.000000 4.361749 7.747303 0.000000 3.657461 5.612785 2.317558 0.000000 4.735369 2.332896 7.012322 5.221817 0.000000 5.227983 9.419100 3.893130 4.962763 9.370549 0.000000 7.346687 3.377386 8.809041 6.849819 2.756655 11.507685 0.000000 3.186899 7.859150 2.720129 3.657543 7.435258 2.321322 9.751194 0.000000 2.870612 6.757692 2.438126 2.475890 6.571679 2.812894 8.714098 1.459010 0.000000 1.903222 5.587723 3.732255 2.891101 5.659919 3.924526 7.943107 2.498098 1.543186 0.000000 1.895943 3.700748 4.743639 3.313605 2.901637 6.593001 5.462217 4.592119 3.861033 2.941977 0.000000 2.851577 2.398734 6.019868 4.244905 2.467063 7.473598 4.903266 5.702617 4.810899 3.567751 1.539008 0.000000 3.412525 6.528435 1.391542 1.252767 6.064314 3.857921 7.939556 2.503232 1.535734 2.533565 3.707306 4.820933 0.000000 4.232699 1.383601 6.847808 4.896747 1.259389 8.767474 3.416357 6.984743 6.017832 4.924343 2.533642 1.520555 5.722676 0.000000 4.470719 9.107161 3.471487 4.736420 8.802714 1.269466 11.084314 1.389394 2.480637 3.579517 5.955021 6.988777 3.534042 8.303693 0.000000 6.646446 1.508434 8.922529 6.754532 2.833414 10.840690 2.510859 9.269154 8.148865 7.051677 4.995093 3.817189 7.771005 2.492899 10.535098 0.000000 5.268993 10.245439 4.424118 5.989835 9.739777 2.453224 12.133050 2.465743 3.836950 4.805500 6.878026 8.003920 4.756027 9.336643 1.521970 11.673642 0.000000 7.211760 2.567741 8.772974 6.616907 3.049712 11.133055 1.454086 9.567633 8.402032 7.533206 5.408655 4.568710 7.750828 3.146247 10.844637 1.540383 12.008432 0.000000 3.842971 7.305766 2.893616 2.962008 7.382016 2.247632 9.373695 2.047191 1.114767 2.175293 4.783408 5.546238 2.135222 6.730969 2.460476 8.687912 3.973162 8.931494 0.000000 2.449352 6.107642 4.578925 3.925457 6.423477 3.777436 8.744604 2.785535 2.176419 1.100766 3.760822 4.130387 3.477793 5.573526 3.554100 7.605569 4.720895 8.242729 2.451370 0.000000 2.476885 4.790856 4.057672 2.570806 5.141918 4.644375 7.207965 3.443429 2.189885 1.101154 2.785480 3.092783 2.692496 4.302735 4.486998 6.225743 5.806452 6.669629 2.578987 1.800793 0.000000 2.427866 4.113578 5.165950 4.017305 2.691547 7.286339 5.338082 5.126287 4.621634 3.858114 1.101643 2.188771 4.352371 2.771936 6.508389 5.221194 7.251863 5.565138 5.630648 4.655469 3.846237 0.000000 2.470693 3.908703 4.018790 2.355333 3.117060 6.323283 5.320866 4.434199 3.514825 2.928714 1.100683 2.199119 2.981998 2.852365 5.783453 5.115504 6.820096 5.249401 4.375525 3.928660 2.598757 1.792051 0.000000 3.101666 2.458194 5.992104 4.074159 3.290080 7.084600 5.367987 5.589090 4.531128 3.207794 2.203517 1.103530 4.673925 2.148959 6.775923 3.962556 7.925821 4.751453 5.077654 3.652674 2.503477 3.115825 2.555526 0.000000 2.980086 2.864884 6.758373 5.177966 2.985252 7.860493 5.488063 6.061895 5.353466 3.986173 2.179374 1.107893 5.590278 2.136824 7.308006 4.202439 8.201393 5.196562 6.109885 4.325231 3.712735 2.547573 3.106050 1.771135 0.000000 2.849602 7.814665 2.953279 3.933468 7.134901 3.240256 9.557349 1.022302 2.135469 2.833404 4.305546 5.549388 2.860800 6.807977 2.108478 9.199573 2.625566 9.508019 2.973623 3.211746 3.819117 4.640273 4.276465 5.631757 5.824689 0.000000 6.919300 2.134522 9.505754 7.442386 2.850823 11.447494 2.598359 9.742871 8.730352 7.582032 5.282652 4.121195 8.392934 2.772038 11.043963 1.105767 12.089967 2.181100 9.357885 8.112604 6.861325 5.313731 5.568367 4.482042 4.276729 9.570648 0.000000 7.244902 2.036421 9.549982 7.314705 3.869856 11.202983 3.417606 9.792557 8.611869 7.459689 5.728993 4.420031 8.331816 3.314263 10.997796 1.101486 12.195649 2.200341 9.042233 7.906455 6.569332 6.086194 5.847055 4.327399 4.740072 9.808872 1.810307 0.000000 4.875252 10.018718 4.555281 6.068076 9.329771 3.362930 11.809844 2.579210 4.037816 4.826504 6.507110 7.698082 4.877270 9.014237 2.206230 11.427950 1.103308 11.788683 4.449211 4.815645 5.880670 6.734867 6.560695 7.763969 7.815056 2.294256 11.752805 12.016157 0.000000 5.856976 10.827747 5.422442 6.835553 10.473862 2.717482 12.918158 3.244996 4.525293 5.322467 7.579404 8.584529 5.626915 9.984532 2.152105 12.291046 1.102603 12.723441 4.514346 5.014410 6.333528 7.999429 7.604920 8.439159 8.691560 3.479371 12.702428 12.751640 1.797972 0.000000 6.099346 10.977139 4.458732 6.330684 10.374524 2.821624 12.669037 3.134270 4.419510 5.592190 7.574295 8.781863 5.078222 10.044292 2.151044 12.368915 1.104304 12.591630 4.478109 5.622881 6.526775 7.909795 7.397567 8.717415 9.061733 3.303972 12.813971 12.919311 1.794267 1.777184 0.000000 8.284086 3.438575 9.751204 7.567395 4.117581 12.090998 2.043775 10.601585 9.396837 8.531199 6.500535 5.602742 8.732710 4.197523 11.856424 2.155206 13.052672 1.104844 9.868303 9.209223 7.624043 6.667311 6.324193 5.705953 6.183690 10.576031 2.671165 2.380425 12.860341 13.758062 13.628377 0.000000 6.862021 2.653176 8.001324 5.798158 3.235217 10.382678 2.142866 8.941093 7.703792 6.949898 5.104611 4.397598 6.982221 3.169151 10.173505 2.175363 11.400205 1.112553 8.155692 7.700120 6.027645 5.414683 4.751986 4.418613 5.206918 8.968537 3.066732 2.670512 11.261527 12.128909 11.936798 1.791129 0.000000 4.980013 7.811493 0.996259 2.392143 6.953459 4.811383 8.504553 3.703920 3.301006 4.459464 5.020892 6.290382 1.959595 6.917124 4.450639 8.865377 5.345854 8.545672 3.717313 5.388595 4.608812 5.360402 4.160794 6.314278 7.119023 3.853745 9.465703 9.530648 5.441978 6.365647 5.280770 9.488006 7.745705 0.000000 6.494423 3.069302 8.123586 6.255447 1.853590 10.821054 0.999985 8.968613 8.010848 7.235363 4.610388 4.173093 7.271322 2.735292 10.323913 2.615571 11.312404 1.993373 8.744289 8.053335 6.588650 4.392215 4.540809 4.781296 4.741152 8.713135 2.612688 3.673186 10.940815 12.102235 11.861430 2.864938 2.481178 7.867031 0.000000 0.8861667 0.1207034 0.1149061 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= 208 208 209 210 210 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 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= 10731 NPrTT= 53729 LenC2= 8677 LenP2D= 26869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.38D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 209 209 209 209 209 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1293.80043170013 -1293.65998848047 0.140443219659 -1294.07658460056 -0.416596120092 -1294.10369076543 -0.027106164867 -1294.24772642811 -0.144035662683 -1294.25325779155 -0.005531363436 -1294.25378372910 -0.000525937553 -1294.25400160170 -0.000217872598 -1294.25401800031 -0.000016398611 -1294.25411581510 -0.000097814792 -1294.25411444023 0.000001374871 -1294.25411633636 -0.000001896131 -1294.25411633686 -0.000000000506 -1294.25411635945 -0.000000022587 -1294.25411636090 -0.000000001452 -1294.25411636108 -0.000000000175 -1294.25411636107 0.000000000005 -1294.25411636 17 1.290187117458e+03 -6.010118352963e+03 1.943740634585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.95372799e-01 5.93794339e-03 9.76836779e-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 34 35 16 8 8 8 8 8 8 7 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 -0.015856162 -0.021788042 0.030916768 -0.007304103 0.019056230 0.007562964 -0.026650216 -0.015464157 0.000918112 0.060439896 0.000888960 -0.033327597 0.004266408 -0.069697552 -0.014957916 0.001023760 0.059024666 -0.040029634 0.000474886 -0.030178852 -0.004898427 0.002038791 0.007901160 -0.007045855 -0.009615464 0.015318827 -0.008753449 0.004112871 0.029227005 -0.005239558 0.010959228 -0.014869969 -0.016103021 0.002207100 0.004767416 0.007900870 -0.041520997 0.006894666 0.021181547 -0.004747252 0.062711236 0.014051755 0.014138660 -0.052940145 0.033540472 0.008991957 0.013018548 0.001146131 -0.018637049 0.001647264 0.005157958 0.009433294 -0.001317103 -0.004929995 -0.004024572 -0.014019797 0.011745027 -0.001238751 -0.003904716 -0.005330335 -0.000155295 -0.004634015 0.000061218 0.000012303 0.006577372 0.002146359 -0.000683411 0.001248150 0.007276510 0.001874323 -0.007004936 -0.000817810 -0.001487932 -0.002370746 -0.005489189 -0.002778344 -0.002417829 0.001532617 0.003651145 -0.000945679 -0.003853995 0.003540340 -0.003795093 -0.001476206 0.003322588 -0.001696586 0.003590349 0.002667410 0.000221816 -0.001307860 0.000758466 -0.004467161 -0.001669477 -0.003681990 0.005066032 0.002886071 -0.000691844 0.009273419 0.000930212 0.003053744 0.005170214 0.002038020 0.002106209 0.003499398 0.000647364 0.069697552 0.017803692 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1294.28350361276 -1294.28354296282 -0.000039350063 -1294.28375705723 -0.000214094412 -1294.28375257082 0.000004486411 -1294.28375802903 -0.000005458210 -1294.28375807215 -0.000000043118 -1294.28375815210 -0.000000079952 -1294.28375815515 -0.000000003046 -1294.28375815561 -0.000000000460 -1294.28375815566 -0.000000000059 -1294.28375815568 -0.000000000017 -1294.28375816 11 1.289179980710e+03 -5.952204054263e+03 1.915354575971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.092946 -18.831683 -18.826109 -18.788052 -18.785178 -18.739529 -18.738444 -14.038975 -10.058761 -10.052944 -10.011585 -9.978203 -9.970823 -9.951154 -9.947348 -9.938758 -9.934175 -9.909112 -7.693633 -5.716995 -5.712135 -5.702772 -1.039697 -1.028744 -0.958226 -0.954536 -0.951196 -0.912777 -0.862320 -0.760922 -0.736864 -0.707262 -0.684051 -0.662771 -0.629429 -0.596906 -0.572147 -0.556313 -0.537012 -0.509032 -0.501909 -0.473823 -0.462117 -0.448405 -0.443528 -0.441855 -0.434935 -0.428893 -0.412356 -0.408970 -0.399727 -0.398021 -0.390015 -0.379382 -0.370890 -0.368502 -0.364852 -0.353961 -0.350984 -0.346769 -0.337040 -0.326489 -0.322676 -0.319098 -0.295801 -0.292676 -0.283238 -0.270455 -0.261410 -0.242807 -0.226861 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1.098638 1.101768 1.115345 1.126790 1.147152 1.155061 1.186089 1.217210 1.229656 1.271952 1.291232 1.380944 1.442920 1.579491 1.606534 1.637083 1.654629 1.712085 1.720936 5.144078 5.163462 5.255484 7.428231 22.351370 22.363835 22.399971 22.447338 22.527586 22.546973 22.571355 22.600922 22.618015 22.642731 31.468023 41.430797 41.479229 41.513480 41.516986 41.520210 41.545543 191.670298 121.096294 29.115916 29.115628 29.116892 29.116971 29.117898 29.118581 22.045367 15.957502 15.957602 15.959100 15.957524 15.958664 15.959997 15.957034 15.957265 15.955612 15.955234 18.393217 17.453428 17.461064 17.473074 2.507691 2.486357 2.835952 2.442903 2.817925 2.520794 2.099465 1.626239 1.591365 1.718905 1.638483 1.682973 1.664034 1.842039 1.693518 1.650095 1.780269 1.688419 1.526822 1.580870 1.313801 1.401249 1.472497 1.815838 1.975928 1.492520 1.463766 1.615777 1.439156 1.300312 1.410060 1.489020 1.463942 1.356309 1.392893 1.858595 1.594880 2.088944 1.677430 1.729346 1.719451 1.780775 2.385632 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.09295 -18.83168 -18.82611 -18.78805 -18.78518 -18.73953 -18.73844 -14.03897 -10.05876 -10.05294 -10.01158 -9.97820 -9.97082 -9.95115 -9.94735 -9.93876 -9.93418 -9.90911 -7.69363 -5.71700 -5.71214 -5.70277 -1.03970 -1.02874 -0.95823 -0.95454 -0.95120 -0.91278 -0.86232 -0.76092 -0.73686 -0.70726 -0.68405 -0.66277 -0.62943 -0.59691 -0.57215 -0.55631 -0.53701 -0.50903 -0.50191 -0.47382 -0.46212 -0.44841 -0.44353 -0.44186 -0.43493 -0.42889 -0.41236 -0.40897 -0.39973 -0.39802 -0.39001 -0.37938 -0.37089 -0.36850 -0.36485 -0.35396 -0.35098 -0.34677 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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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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|34 H 1S|2S|35 H 1S|2S 0.74105 1.22735 0.97786 1.00833 1.06897 0.87394 1.79860 1.79626 1.80009 0.21115 0.21153 0.21136 0.69769 0.66831 0.71160 0.64191 0.52792 0.69320 1.13243 0.85925 0.95503 0.88614 0.99468 1.19041 1.22635 0.17884 0.38004 0.44942 1.13238 0.85935 0.95727 0.88454 1.17320 1.14142 1.12843 0.39195 0.36961 0.35085 1.13253 0.85915 0.97501 0.85825 1.07881 1.14644 1.15187 0.25432 0.41156 0.37987 1.13250 0.85922 0.96900 0.86727 1.27252 1.05226 1.06370 0.45725 0.21159 0.40029 1.13252 0.85921 0.97276 0.86077 1.28013 1.03637 1.06107 0.45470 0.27291 0.34594 1.13233 0.85952 0.94438 0.90143 1.17914 0.99722 1.26967 0.38693 0.30028 0.47746 1.15917 0.83116 0.82684 0.69622 0.96954 1.04407 1.09960 0.12967 0.23688 0.37179 1.17430 0.81409 0.73166 0.56377 0.83396 0.93337 0.85196 -0.02308 0.17193 0.04812 1.17434 0.81419 0.71516 0.80629 0.90862 0.85018 0.87769 0.15783 0.18817 0.19326 1.17433 0.81421 0.71549 0.80607 0.79497 0.90760 0.93656 0.10373 0.18935 0.24209 1.17425 0.81416 0.72763 0.63405 0.83940 0.91833 0.92979 0.03994 0.16388 0.19756 1.17471 0.81393 0.81254 0.24567 0.81137 0.77990 0.82208 0.07249 0.14122 0.14831 1.17469 0.81396 0.81277 0.24880 0.85175 0.83987 0.72990 0.02887 0.05005 0.13640 1.17460 0.81422 0.79871 0.21970 0.86471 0.81679 0.78314 0.07229 0.06531 0.11109 1.17448 0.81411 0.75472 0.61275 0.69015 0.95402 0.92478 0.08547 0.19515 0.11086 1.17419 0.81434 0.72661 0.71278 0.89756 0.92776 0.91456 0.18489 0.21410 0.20283 1.17440 0.81433 0.74405 0.59156 0.96538 0.74033 0.88714 0.22880 0.05926 0.10598 0.49428 0.20097 0.50901 0.20739 0.50586 0.21552 0.50700 0.21143 0.50531 0.18886 0.50713 0.23917 0.50277 0.23524 0.48824 0.19353 0.50786 0.24664 0.51305 0.26570 0.51017 0.27357 0.50380 0.24039 0.50297 0.24050 0.51342 0.26289 0.51017 0.28660 0.47108 0.14191 0.46693 0.16245 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 O O N 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 0.132878 -0.252574 -0.388992 -0.247828 -0.285595 -0.276396 -0.448359 -0.364936 -0.100078 -0.685725 -0.684404 -0.439010 0.177782 0.312941 0.279447 -0.316506 -0.769608 -0.311233 0.304744 0.283602 0.278613 0.281565 0.305828 0.253698 0.261987 0.318232 0.245507 0.221250 0.216265 0.255818 0.256533 0.223688 0.203233 0.387015 0.370620 0.00000 -2.10114306e-01 2.01561792e-01 7.33560487e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5341 0.5123 1.8645 2.0060 -114.0283 -131.6474 -112.7410 31.8559 1.5147 1.1141 5.4439 -12.1751 6.7312 31.8559 1.5147 1.1141 -39.2426 -73.7774 -69.4225 -34.6784 10.9038 53.9629 -42.6555 -26.3371 -1.0472 -51.2085 -8921.4496 -1341.9707 -1026.0088 2013.3784 69.7124 1457.7251 -110.2045 242.5794 -94.1856 -2379.8876 -1688.3364 -375.6634 -91.6602 96.5134 421.3982 0 -1294.2837582 4.624E-9 3.125E-5 4.047423,-9.0519092,5.0044862,23.6840967,1.1261115,0.8283338 C01 [X(C10H17N1O6S1)] -0.2101143 0.2015618 0.7335605 @ -0.000007876 -0.000013153 -0.000024950 -0.000048669 -0.000015783 0.000052717 0.000062165 0.000023931 0.000022099 0.000020316 0.000003207 0.000007319 -0.000010111 -0.000055077 0.000023329 0.000008050 -0.000077464 -0.000022637 0.000017412 0.000009153 -0.000031297 0.000030073 0.000021878 -0.000038351 -0.000065440 0.000018743 0.000091737 0.000050508 -0.000000896 -0.000016918 0.000012844 0.000028290 0.000011474 -0.000028150 -0.000004941 0.000028827 -0.000044431 -0.000067123 -0.000090469 0.000049824 0.000075868 -0.000061082 0.000004126 0.000106830 0.000072769 -0.000002094 0.000005155 -0.000034814 0.000015080 -0.000021952 -0.000040659 -0.000016127 -0.000065942 0.000042411 0.000001069 -0.000021755 0.000002743 -0.000013393 0.000000304 -0.000006349 -0.000005030 0.000002915 -0.000003268 -0.000003690 -0.000000831 0.000002727 -0.000011800 -0.000000590 0.000002984 0.000011278 -0.000001377 -0.000006265 -0.000003487 -0.000000568 -0.000002935 -0.000011556 0.000007121 0.000002398 0.000001028 0.000011463 0.000009719 0.000006672 -0.000007659 -0.000012106 -0.000007356 -0.000008018 0.000001717 -0.000002782 0.000003754 -0.000002280 -0.000010897 -0.000003434 0.000000750 0.000005518 0.000003385 0.000009800 0.000003573 0.000004972 -0.000003701 -0.000009146 -0.000004188 0.000002118 0.000002497 0.000043780 0.000010443 262.1750999999999 AuxInfo=1/0/N:17,12,18,16,11,10,15,9,14,13,8,7,6,5,3,4,2,1/CRV:7.3,9.3,10.3,13.1,14.1,16.1/rA:35SOOO1O1O1ONCCCCC3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s9;s1;s11;s3s4s9;s2s5s12;s6s8;s2;s15;s7s16;s9;s10;s10;s11;s11;s12;s12;s8;s16;s16;s17;s17;s17;s18;s18;s3;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000179813 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H17NO6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.1750999999999 0 1 AuxInfo=1/0/N:17,12,18,16,11,10,15,9,14,13,8,7,6,5,3,4,2,1/CRV:7.3,9.3,10.3,13.1,14.1,16.1/rA:35SOOO1O1O1ONCCCCC3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s9;s1;s11;s3s4s9;s2s5s12;s6s8;s2;s15;s7s16;s9;s10;s10;s11;s11;s12;s12;s8;s16;s16;s17;s17;s17;s18;s18;s3;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24829.inp" -scrdir="/scratch/" chk=000179813-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 000179813 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 16 16 14 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 31.9720718 15.9949146 15.9949146 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 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 2 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 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| 0.000156 0.000051 0.102991 0.029241 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.787941e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1453.3857510637 222 512 222 74 74 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 0 262.1750999999999 AuxInfo=1/0/N:17,12,18,16,11,10,15,9,14,13,8,7,6,5,3,4,2,1/CRV:7.3,9.3,10.3,13.1,14.1,16.1/rA:35SOOO1O1O1ONCCCCC3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s9;s1;s11;s3s4s9;s2s5s12;s6s8;s2;s15;s7s16;s9;s10;s10;s11;s11;s12;s12;s8;s16;s16;s17;s17;s17;s18;s18;s3;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.228441 0.000000 4.361749 7.747303 0.000000 3.657460 5.612785 2.317558 0.000000 4.735369 2.332895 7.012323 5.221817 0.000000 5.227984 9.419101 3.893130 4.962763 9.370550 0.000000 7.346686 3.377386 8.809042 6.849820 2.756655 11.507685 0.000000 3.186899 7.859150 2.720129 3.657543 7.435258 2.321322 9.751194 0.000000 2.870612 6.757692 2.438125 2.475890 6.571679 2.812895 8.714098 1.459010 0.000000 1.903222 5.587722 3.732256 2.891101 5.659920 3.924526 7.943107 2.498098 1.543187 0.000000 1.895943 3.700748 4.743639 3.313605 2.901637 6.593002 5.462217 4.592119 3.861033 2.941977 0.000000 2.851577 2.398734 6.019869 4.244905 2.467062 7.473599 4.903266 5.702617 4.810899 3.567751 1.539008 0.000000 3.412524 6.528435 1.391543 1.252767 6.064314 3.857921 7.939556 2.503232 1.535733 2.533565 3.707306 4.820933 0.000000 4.232698 1.383600 6.847808 4.896747 1.259389 8.767474 3.416357 6.984743 6.017833 4.924343 2.533642 1.520554 5.722676 0.000000 4.470719 9.107160 3.471487 4.736419 8.802714 1.269467 11.084314 1.389393 2.480637 3.579517 5.955021 6.988778 3.534042 8.303693 0.000000 6.646447 1.508434 8.922529 6.754533 2.833414 10.840690 2.510859 9.269154 8.148866 7.051678 4.995093 3.817189 7.771005 2.492900 10.535098 0.000000 5.268993 10.245439 4.424118 5.989835 9.739777 2.453225 12.133050 2.465743 3.836950 4.805500 6.878026 8.003920 4.756026 9.336643 1.521970 11.673643 0.000000 7.211760 2.567741 8.772974 6.616908 3.049712 11.133055 1.454086 9.567633 8.402033 7.533206 5.408655 4.568710 7.750828 3.146248 10.844636 1.540383 12.008432 0.000000 3.842971 7.305766 2.893616 2.962008 7.382017 2.247632 9.373695 2.047191 1.114767 2.175293 4.783408 5.546239 2.135221 6.730969 2.460476 8.687912 3.973162 8.931494 0.000000 2.449352 6.107642 4.578925 3.925457 6.423477 3.777436 8.744603 2.785535 2.176419 1.100765 3.760822 4.130387 3.477792 5.573526 3.554100 7.605569 4.720896 8.242729 2.451370 0.000000 2.476885 4.790856 4.057672 2.570806 5.141918 4.644375 7.207965 3.443429 2.189885 1.101154 2.785480 3.092784 2.692496 4.302735 4.486997 6.225744 5.806452 6.669629 2.578987 1.800793 0.000000 2.427866 4.113578 5.165950 4.017304 2.691548 7.286339 5.338082 5.126287 4.621634 3.858114 1.101642 2.188770 4.352370 2.771936 6.508389 5.221195 7.251863 5.565138 5.630648 4.655469 3.846237 0.000000 2.470693 3.908703 4.018791 2.355333 3.117060 6.323283 5.320866 4.434199 3.514825 2.928715 1.100683 2.199118 2.981999 2.852365 5.783453 5.115504 6.820096 5.249401 4.375525 3.928660 2.598757 1.792050 0.000000 3.101665 2.458193 5.992105 4.074159 3.290080 7.084600 5.367987 5.589090 4.531129 3.207794 2.203517 1.103531 4.673925 2.148959 6.775923 3.962557 7.925821 4.751453 5.077654 3.652673 2.503477 3.115825 2.555525 0.000000 2.980086 2.864884 6.758373 5.177966 2.985252 7.860493 5.488063 6.061895 5.353466 3.986172 2.179374 1.107892 5.590278 2.136823 7.308006 4.202440 8.201393 5.196562 6.109885 4.325231 3.712734 2.547573 3.106050 1.771135 0.000000 2.849601 7.814665 2.953279 3.933468 7.134901 3.240257 9.557349 1.022302 2.135469 2.833404 4.305546 5.549388 2.860800 6.807977 2.108478 9.199573 2.625567 9.508018 2.973624 3.211746 3.819117 4.640272 4.276465 5.631756 5.824688 0.000000 6.919300 2.134522 9.505754 7.442386 2.850822 11.447494 2.598359 9.742871 8.730352 7.582032 5.282652 4.121195 8.392934 2.772038 11.043963 1.105766 12.089967 2.181100 9.357885 8.112604 6.861325 5.313731 5.568367 4.482042 4.276730 9.570647 0.000000 7.244902 2.036422 9.549982 7.314706 3.869855 11.202983 3.417606 9.792557 8.611870 7.459689 5.728994 4.420031 8.331817 3.314264 10.997796 1.101486 12.195650 2.200341 9.042234 7.906456 6.569332 6.086194 5.847055 4.327399 4.740072 9.808872 1.810307 0.000000 4.875252 10.018718 4.555281 6.068075 9.329772 3.362930 11.809844 2.579210 4.037816 4.826504 6.507110 7.698083 4.877270 9.014237 2.206230 11.427951 1.103307 11.788683 4.449211 4.815645 5.880670 6.734867 6.560696 7.763969 7.815056 2.294257 11.752805 12.016158 0.000000 5.856976 10.827746 5.422442 6.835552 10.473862 2.717482 12.918158 3.244995 4.525293 5.322467 7.579404 8.584529 5.626914 9.984531 2.152104 12.291046 1.102603 12.723440 4.514346 5.014410 6.333527 7.999429 7.604920 8.439159 8.691560 3.479371 12.702428 12.751640 1.797972 0.000000 6.099346 10.977139 4.458732 6.330684 10.374524 2.821624 12.669037 3.134270 4.419510 5.592191 7.574296 8.781863 5.078222 10.044292 2.151045 12.368916 1.104304 12.591630 4.478109 5.622882 6.526776 7.909795 7.397567 8.717415 9.061733 3.303972 12.813972 12.919312 1.794267 1.777184 0.000000 8.284086 3.438575 9.751204 7.567396 4.117580 12.090998 2.043774 10.601586 9.396838 8.531199 6.500535 5.602742 8.732710 4.197523 11.856424 2.155206 13.052673 1.104844 9.868303 9.209223 7.624043 6.667311 6.324193 5.705954 6.183690 10.576031 2.671165 2.380425 12.860341 13.758061 13.628377 0.000000 6.862021 2.653177 8.001325 5.798159 3.235217 10.382678 2.142866 8.941093 7.703792 6.949898 5.104611 4.397598 6.982221 3.169152 10.173505 2.175363 11.400205 1.112553 8.155692 7.700120 6.027645 5.414684 4.751986 4.418613 5.206919 8.968537 3.066732 2.670512 11.261527 12.128909 11.936799 1.791129 0.000000 4.980012 7.811493 0.996259 2.392142 6.953459 4.811383 8.504553 3.703920 3.301005 4.459464 5.020892 6.290382 1.959595 6.917124 4.450639 8.865377 5.345854 8.545672 3.717312 5.388594 4.608812 5.360401 4.160794 6.314278 7.119022 3.853745 9.465703 9.530648 5.441978 6.365647 5.280770 9.488006 7.745705 0.000000 6.494423 3.069302 8.123586 6.255447 1.853590 10.821054 0.999985 8.968613 8.010848 7.235363 4.610387 4.173093 7.271322 2.735293 10.323913 2.615571 11.312404 1.993373 8.744289 8.053335 6.588650 4.392216 4.540809 4.781296 4.741152 8.713135 2.612688 3.673186 10.940815 12.102235 11.861430 2.864938 2.481178 7.867031 0.000000 C10H17NO6S 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 0 262.1750999999999 AuxInfo=1/0/N:17,12,18,16,11,10,15,9,14,13,8,7,6,5,3,4,2,1/CRV:7.3,9.3,10.3,13.1,14.1,16.1/rA:35SOOO1O1O1ONCCCCC3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s9;s1;s11;s3s4s9;s2s5s12;s6s8;s2;s15;s7s16;s9;s10;s10;s11;s11;s12;s12;s8;s16;s16;s17;s17;s17;s18;s18;s3;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8861668 0.1207034 0.1149061 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= 10731 NPrTT= 53729 LenC2= 8677 LenP2D= 26869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.38D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 209 209 209 209 209 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1293.81775488670 -1293.53207137727 0.285683509424 -1294.07964779089 -0.547576413621 -1294.06189424565 0.017753545239 -1294.22660854851 -0.164714302853 -1294.28250309394 -0.055894545435 -1294.28348022318 -0.000977129236 -1294.28371222416 -0.000232000985 -1294.28379811968 -0.000085895517 -1294.28380088393 -0.000002764248 -1294.28362175462 0.000179129311 -1294.28362134914 0.000000405480 -1294.28362202724 -0.000000678098 -1294.28362211734 -0.000000090109 -1294.28362215447 -0.000000037125 -1294.28362215512 -0.000000000650 -1294.28362215517 -0.000000000046 -1294.28362215518 -0.000000000015 -1294.28362216 18 1.289180604550e+03 -5.952204919238e+03 1.915354941470e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923037. 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= 24753 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= 1.10D-14 1.00D-09 XBig12= 2.38D+02 5.27D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.25D+02 4.65D+00. 105 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 3.15D-01 4.12D-02. 105 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 2.45D-04 1.07D-03. 71 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 2.00D-08 1.18D-05. 8 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 1.34D-12 1.12D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 3.65D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 501 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.447 11.286 122.779 -0.091 0.321 130.393 308.785 19.719 195.297 -13.879 3.355 266.540 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2064.199S Sat Oct 7 05:29:45 2017 -88.09293 -18.83168 -18.82610 -18.78805 -18.78517 -18.73954 -18.73845 -14.03899 -10.05875 -10.05293 -10.01160 -9.97820 -9.97081 -9.95114 -9.94733 -9.93874 -9.93417 -9.90912 -7.69362 -5.71698 -5.71212 -5.70276 -1.03970 -1.02874 -0.95823 -0.95454 -0.95119 -0.91278 -0.86233 -0.76091 -0.73686 -0.70726 -0.68405 -0.66277 -0.62943 -0.59690 -0.57214 -0.55632 -0.53701 -0.50903 -0.50191 -0.47381 -0.46211 -0.44840 -0.44352 -0.44184 -0.43493 -0.42889 -0.41236 -0.40896 -0.39973 -0.39802 -0.39001 -0.37938 -0.37089 -0.36850 -0.36485 -0.35396 -0.35098 -0.34677 -0.33704 -0.32648 -0.32268 -0.31910 -0.29580 -0.29268 -0.28323 -0.27045 -0.26141 -0.24281 -0.22687 -0.21541 -0.20759 -0.20690 -0.07504 -0.06986 -0.03042 -0.00462 -0.00163 0.02101 0.03070 0.05915 0.07066 0.07944 0.08791 0.09632 0.10031 0.10438 0.11149 0.11912 0.12430 0.12870 0.13879 0.14411 0.14536 0.15562 0.15662 0.16128 0.17053 0.17713 0.18398 0.18896 0.19102 0.19573 0.20064 0.21115 0.21681 0.22340 0.24310 0.24658 0.25457 0.25764 0.26239 0.27230 0.27509 0.28591 0.29235 0.29877 0.30642 0.31151 0.32125 0.33146 0.34007 0.34342 0.35686 0.36583 0.37329 0.37641 0.38979 0.39742 0.40652 0.41912 0.43763 0.44222 0.45382 0.45925 0.46809 0.48335 0.49041 0.49549 0.52409 0.54263 0.54995 0.57710 0.59804 0.61380 0.62128 0.64002 0.64840 0.66344 0.68090 0.69224 0.72114 0.72314 0.74696 0.75319 0.76229 0.77955 0.79203 0.80982 0.81289 0.82202 0.83303 0.83779 0.85341 0.86293 0.87061 0.88838 0.91797 0.93689 0.94108 0.95203 0.95799 0.98851 1.00716 1.02543 1.03917 1.04956 1.05766 1.07220 1.09538 1.09864 1.10177 1.11534 1.12680 1.14716 1.15506 1.18609 1.21722 1.22966 1.27195 1.29124 1.38095 1.44292 1.57949 1.60651 1.63707 1.65463 1.71209 1.72093 5.14408 5.16347 5.25550 7.42825 22.35138 22.36385 22.39996 22.44736 22.52760 22.54699 22.57137 22.60092 22.61802 22.64275 31.46801 41.43080 41.47924 41.51348 41.51698 41.52022 41.54553 191.67032 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 O O N 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 0.132993 -0.252654 -0.388973 -0.247862 -0.285724 -0.276358 -0.448429 -0.365019 -0.099805 -0.685879 -0.684309 -0.439034 0.177761 0.313059 0.279363 -0.316304 -0.769591 -0.311049 0.304708 0.283634 0.278609 0.281549 0.305770 0.253672 0.261976 0.318224 0.245420 0.221201 0.216267 0.255820 0.256537 0.223649 0.203163 0.387001 0.370613 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 S O O O O O O N C C C C C C C C C C 0.132993 -0.252654 -0.001972 -0.247862 -0.285724 -0.276358 -0.077817 -0.046795 0.204903 -0.123636 -0.096989 0.076614 0.177761 0.313059 0.279363 0.150317 -0.040967 0.115763 0.00000 -2.81573312e-01 -7.36205300e-01 -3.75134555e-02 2.14446875e+02 1.12858770e+01 1.22779114e+02 -9.05814789e-02 3.20874297e-01 1.30392753e+02 -22.4422 -8.3620 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