Gaussian 09 GINC-KIMIK2097 CBGUSER 000155498 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.15929999999992 0 1 AuxInfo=1/0/N:17,16,12,11,8,9,13,5,15,4,6,10,7,14,3,1,2/CRV:1.3,7.3,9.3,11.3,14.3,17.1/rA:39OO1CCCC3CCCCCCC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s6;s7s8;s5;s3;s4;s6;s2s10s13;s10;s15;s15;s4;s5;s5;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s1;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10990.inp" -scrdir="/scratch/" chk=000155498.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000155498 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 16 16 16 17 17 7 34 14 4 5 6 11 7 12 18 10 19 20 8 13 9 21 9 22 23 24 25 14 15 26 27 28 29 30 31 32 14 33 16 17 35 36 37 38 39 1.4284 0.9724 1.2293 1.571 1.5575 1.5325 1.5507 1.5556 1.5384 1.0997 1.5275 1.0956 1.1003 1.5082 1.3429 1.5332 1.0952 1.5254 1.095 1.0968 1.0971 1.0988 1.5227 1.4968 1.0967 1.0936 1.096 1.097 1.0954 1.0927 1.0942 1.4842 1.0847 1.5 1.3413 1.0949 1.0948 1.0952 1.0853 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 7 4 4 4 5 5 6 3 3 3 7 7 12 3 3 3 10 10 19 3 3 8 1 1 1 4 4 9 6 6 6 9 9 22 7 7 7 8 8 24 5 5 5 14 14 15 3 3 3 27 27 28 4 4 4 30 30 31 6 6 14 2 2 10 10 10 16 15 15 15 35 35 36 15 15 38 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 34 5 6 11 6 11 11 7 12 18 12 18 18 10 19 20 19 20 20 8 13 13 4 9 21 9 21 21 9 22 23 22 23 23 8 24 25 24 25 25 14 15 26 15 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 33 33 10 13 13 16 17 17 35 36 37 36 37 37 38 39 39 107.9549 113.1894 106.3883 111.3882 110.1666 105.5336 110.2253 111.9191 114.0868 108.3269 109.3867 107.0438 105.6464 113.4893 110.9453 107.6301 110.2392 109.0388 105.1039 115.3468 124.5824 119.7763 109.2535 108.158 106.6327 112.9713 110.2826 109.3232 108.6672 110.6753 111.6077 110.8167 108.9586 106.1015 113.0458 109.4297 109.3866 109.9116 109.5334 105.2379 108.1397 111.2497 110.3096 110.2211 107.1103 109.7122 113.1254 111.2026 111.0178 107.0692 106.9619 107.1559 110.8683 111.8594 111.6857 106.3633 107.3607 108.4517 120.9731 122.041 116.7219 123.8383 119.0032 116.9867 116.167 121.9121 121.9209 110.2971 110.3171 112.1219 108.6078 107.6881 107.6876 120.9889 122.3236 116.6842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 34 34 34 5 5 5 6 6 6 11 11 11 4 4 4 6 6 6 11 11 11 4 4 5 5 11 11 4 4 4 5 5 5 6 6 6 3 3 3 12 12 12 18 18 18 3 3 3 7 7 7 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 13 13 13 3 3 8 8 1 1 1 4 4 4 21 21 21 6 6 6 22 22 22 23 23 23 5 5 15 15 26 26 5 5 14 14 26 26 6 6 33 33 10 10 10 17 17 17 10 10 16 16 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 15 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 17 17 17 17 4 9 21 7 12 18 7 12 18 7 12 18 10 19 20 10 19 20 10 19 20 8 13 8 13 8 13 27 28 29 27 28 29 27 28 29 1 9 21 1 9 21 1 9 21 30 31 32 30 31 32 30 31 32 14 15 26 14 15 26 14 15 26 9 22 23 9 22 23 14 33 14 33 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 2 13 2 13 2 13 16 17 16 17 16 17 2 10 2 10 35 36 37 35 36 37 38 39 38 39 -59.9116 63.4288 -179.0923 -174.5772 60.5457 -56.7953 -53.4514 -178.3284 64.3305 66.6937 -58.1834 -175.5244 76.3296 -48.4369 -162.9184 -42.6384 -167.4049 78.1136 -161.6075 73.626 -40.8554 60.3307 -113.3968 -176.6265 9.646 -60.564 125.7086 -49.7439 70.7878 -170.0036 -172.9596 -52.4279 66.7807 68.1104 -171.3579 -52.1494 171.8266 51.3897 -71.2809 -60.7312 178.832 56.1614 53.2805 -67.1564 170.173 -176.9551 -58.4132 63.3582 56.8317 175.3736 -62.855 -58.0809 60.4611 -177.7675 58.8892 -179.9357 -57.9427 -175.9649 -54.7898 67.2032 -61.0657 60.1094 -177.8976 -60.3018 61.5975 179.5221 113.7496 -124.3511 -6.4265 5.6215 179.5254 -167.8465 6.0574 -171.7329 65.4118 -49.396 -50.6725 -173.5278 71.6643 72.5313 -50.324 -165.1318 52.7419 175.3291 -69.5129 -69.0713 53.5159 168.674 174.5482 -62.8647 52.2934 141.7228 -43.1004 19.912 -164.9111 -99.3949 75.782 122.3239 -57.6928 -117.7271 62.2561 -0.015 179.9682 -172.3637 12.2163 13.4205 -161.9994 -59.9345 60.0471 -179.9372 120.0823 -119.9361 0.0796 179.9568 -0.7317 -0.061 179.2506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 53724 LenC2= 10030 LenP2D= 33313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.39D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00241 0.00275 0.00439 0.00470 0.00514 0.00562 0.00636 0.00892 0.01168 0.01540 0.01747 0.01970 0.02304 0.02637 0.02849 0.02918 0.03166 0.03267 0.03597 0.03773 0.04437 0.04507 0.04633 0.04784 0.04849 0.05049 0.05192 0.05279 0.05567 0.05591 0.05616 0.05765 0.05985 0.06209 0.06659 0.07079 0.07146 0.07424 0.07541 0.08165 0.08358 0.08568 0.08639 0.09372 0.10117 0.10922 0.14194 0.14993 0.15495 0.15839 0.15936 0.15970 0.15999 0.16002 0.16003 0.16008 0.16021 0.16053 0.16114 0.16179 0.16381 0.16706 0.17377 0.17732 0.19765 0.20455 0.22675 0.24655 0.25168 0.25495 0.26046 0.26327 0.27082 0.27525 0.28007 0.28386 0.28479 0.28881 0.29726 0.30862 0.31373 0.32400 0.33041 0.33480 0.33708 0.33766 0.33901 0.33978 0.34020 0.34037 0.34098 0.34150 0.34185 0.34208 0.34236 0.34267 0.34302 0.34362 0.34411 0.34472 0.34556 0.35226 0.35374 0.35510 0.38055 0.39853 0.53446 0.54659 0.57607 0.88952 RFO step: Lambda=-2.69641007D-07. 1 2 3 0.00128543 0.00000176 0.00000000 0.00000166 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.79578 1.87547 2.39380 3.00238 2.94322 2.89900 2.95100 2.94946 2.91970 2.10569 2.92476 2.08694 2.09463 2.86003 2.58905 2.91761 2.08815 2.94400 2.09148 2.08683 2.08836 2.09868 2.93292 2.89152 2.10772 2.08474 2.08735 2.08892 2.08569 2.08552 2.08842 2.79646 2.07497 2.86708 2.56947 2.09502 2.08887 2.08501 2.07142 2.06895 1.88858 1.96396 1.86506 1.93874 1.92262 1.86078 1.91307 1.94552 1.99060 1.86135 1.91787 1.85593 1.88578 2.00506 1.91689 1.87880 1.90771 1.89148 1.85791 2.01763 2.14092 2.11927 1.93591 1.91809 1.78920 1.98218 1.90925 1.91950 1.87882 1.94404 1.93883 1.90590 1.92017 1.87620 1.96003 1.90562 1.89800 1.93143 1.89300 1.87342 1.88657 2.01037 1.88465 1.97926 1.82298 1.86844 1.98019 1.92116 1.92090 1.87903 1.88276 1.87635 1.90658 1.95887 1.94542 1.88826 1.87345 1.88849 2.16844 2.10280 2.01027 2.15942 2.11264 2.00920 2.01514 2.14340 2.12464 1.93956 1.91455 1.94760 1.87446 1.88860 1.89706 2.10995 2.14445 2.02875 -1.19183 1.01455 3.05497 -3.02966 1.06914 -1.01095 -0.91723 -3.10162 1.10148 1.16875 -1.01564 -3.09573 1.32551 -0.83319 -2.84917 -0.75364 -2.91234 1.35487 -2.82812 1.29637 -0.71961 1.06343 -1.96843 -3.08126 0.17007 -1.03905 2.21229 -0.83651 1.27023 -2.94788 -2.98192 -0.87518 1.18989 1.22056 -2.95588 -0.89081 3.06106 0.89066 -1.26103 -0.99779 3.11500 0.96331 1.03903 -1.13137 3.00012 3.06701 -1.12196 0.99962 0.86803 2.96225 -1.19936 -1.14998 0.94424 3.06582 1.02302 -3.02649 -0.93976 -3.09660 -0.86292 1.22382 -1.07852 1.15516 -3.04130 -1.07324 1.01564 3.10666 1.96010 -2.23421 -0.14318 0.11468 -3.09218 -2.91091 0.16541 -3.08018 1.05400 -0.98504 -0.90018 -3.04919 1.19496 1.24589 -0.90311 -2.94215 0.93818 3.07262 -1.15986 -1.17476 0.95969 3.01039 3.05318 -1.09556 0.95514 2.50098 -0.70674 0.24964 -2.95808 -1.77844 1.29703 2.88194 -0.25798 -1.21482 1.92844 0.78628 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-0.00053 2.79605 1.87550 2.39385 3.00218 2.94332 2.89885 2.95091 2.94919 2.91968 2.10575 2.92469 2.08696 2.09468 2.86001 2.58905 2.91760 2.08815 2.94415 2.09149 2.08683 2.08835 2.09862 2.93320 2.89155 2.10754 2.08478 2.08736 2.08892 2.08571 2.08557 2.08837 2.79653 2.07494 2.86746 2.56943 2.09502 2.08876 2.08501 2.07146 2.06889 1.88850 1.96416 1.86491 1.93859 1.92254 1.86096 1.91307 1.94522 1.99043 1.86137 1.91831 1.85592 1.88579 2.00513 1.91667 1.87873 1.90795 1.89134 1.85804 2.01756 2.14078 2.11951 1.93591 1.91803 1.78911 1.98199 1.90949 1.91962 1.87874 1.94406 1.93898 1.90576 1.92014 1.87626 1.96003 1.90568 1.89801 1.93133 1.89305 1.87341 1.88611 2.01015 1.88504 1.97933 1.82359 1.86816 1.98020 1.92121 1.92091 1.87902 1.88271 1.87633 1.90676 1.95868 1.94555 1.88812 1.87345 1.88850 2.16847 2.10288 2.01017 2.15954 2.11240 2.00935 2.01488 2.14371 2.12460 1.93918 1.91459 1.94743 1.87442 1.88855 1.89769 2.10970 2.14464 2.02882 -1.18626 1.01982 3.06031 -3.03058 1.06800 -1.01202 -0.91823 -3.10284 1.10032 1.16757 -1.01704 -3.09706 1.32465 -0.83424 -2.85022 -0.75439 -2.91328 1.35393 -2.82892 1.29537 -0.72061 1.06393 -1.96824 -3.08065 0.17035 -1.03827 2.21274 -0.83555 1.27123 -2.94687 -2.98123 -0.87446 1.19063 1.22125 -2.95516 -0.89007 3.06175 0.89158 -1.26031 -0.99720 3.11582 0.96393 1.03986 -1.13032 3.00098 3.06700 -1.12213 0.99941 0.86819 2.96224 -1.19940 -1.15006 0.94400 3.06554 1.02344 -3.02654 -0.94001 -3.09622 -0.86302 1.22350 -1.07795 1.15526 -3.04140 -1.07305 1.01562 3.10685 1.96058 -2.23393 -0.14270 0.11479 -3.09175 -2.91112 0.16552 -3.08033 1.05394 -0.98512 -0.90052 -3.04944 1.19468 1.24581 -0.90310 -2.94216 0.93794 3.07239 -1.16014 -1.17490 0.95954 3.01020 3.05305 -1.09569 0.95497 2.50041 -0.70668 0.24969 -2.95740 -1.77846 1.29763 2.88213 -0.25727 -1.21541 1.92837 0.78631 -2.35309 -3.02903 0.17613 0.17439 -2.90363 -0.98366 1.08618 -3.09292 2.15577 -2.05758 0.04651 3.14047 -0.01050 0.00120 3.13342 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000022 0.007368 0.001286 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.284875e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 16 16 16 17 17 7 34 14 4 5 6 11 7 12 18 10 19 20 8 13 9 21 9 22 23 24 25 14 15 26 27 28 29 30 31 32 14 33 16 17 35 36 37 38 39 1.4795 0.9925 1.2667 1.5888 1.5575 1.5341 1.5616 1.5608 1.545 1.1143 1.5477 1.1044 1.1084 1.5135 1.3701 1.5439 1.105 1.5579 1.1068 1.1043 1.1051 1.1106 1.552 1.5301 1.1154 1.1032 1.1046 1.1054 1.1037 1.1036 1.1051 1.4798 1.098 1.5172 1.3597 1.1086 1.1054 1.1033 1.0961 1.0948 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 7 4 4 4 5 5 6 3 3 3 7 7 12 3 3 3 10 10 19 3 3 8 1 1 1 4 4 9 6 6 6 9 9 22 7 7 7 8 8 24 5 5 5 14 14 15 3 3 3 27 27 28 4 4 4 30 30 31 6 6 14 2 2 10 10 10 16 15 15 15 35 35 36 15 15 38 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 34 5 6 11 6 11 11 7 12 18 12 18 18 10 19 20 19 20 20 8 13 13 4 9 21 9 21 21 9 22 23 22 23 23 8 24 25 24 25 25 14 15 26 15 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 33 33 10 13 13 16 17 17 35 36 37 36 37 37 38 39 39 108.2079 112.5264 106.8601 111.0816 110.1583 106.6151 109.6109 111.4699 114.0528 106.6474 109.8857 106.3371 108.0471 114.8814 109.8299 107.6473 109.3038 108.3739 106.4503 115.6017 122.6659 121.4253 110.9194 109.8986 102.5134 113.5708 109.3921 109.9794 107.6483 111.3851 111.0868 109.2002 110.0176 107.4981 112.3015 109.1841 108.7473 110.6628 108.4609 107.3393 108.0927 115.1855 107.9822 113.403 104.4489 107.0536 113.4563 110.0742 110.0594 107.6604 107.8743 107.5067 109.2388 112.2351 111.4641 108.189 107.3408 108.2023 124.2424 120.4817 115.1798 123.7255 121.0456 115.1188 115.4589 122.808 121.7331 111.1284 109.6957 111.589 107.3987 108.209 108.6937 120.8912 122.8682 116.2389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 34 34 34 5 5 5 6 6 6 11 11 11 4 4 4 6 6 6 11 11 11 4 4 5 5 11 11 4 4 4 5 5 5 6 6 6 3 3 3 12 12 12 18 18 18 3 3 3 7 7 7 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 13 13 13 3 3 8 8 1 1 1 4 4 4 21 21 21 6 6 6 22 22 22 23 23 23 5 5 15 15 26 26 5 5 14 14 26 26 6 6 33 33 10 10 10 17 17 17 10 10 16 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 17 17 17 4 9 21 7 12 18 7 12 18 7 12 18 10 19 20 10 19 20 10 19 20 8 13 8 13 8 13 27 28 29 27 28 29 27 28 29 1 9 21 1 9 21 1 9 21 30 31 32 30 31 32 30 31 32 14 15 26 14 15 26 14 15 26 9 22 23 9 22 23 14 33 14 33 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 2 13 2 13 2 13 16 17 16 17 16 17 2 10 2 10 35 36 37 35 36 37 38 39 38 -68.2869 58.1292 175.0368 -173.5866 61.2573 -57.9229 -52.5536 -177.7097 63.1102 66.9642 -58.1919 -177.3721 75.9462 -47.7382 -163.2452 -43.1802 -166.8647 77.6284 -162.0391 74.2765 -41.2305 60.9298 -112.7826 -176.5434 9.7441 -59.5329 126.7547 -47.9286 72.7791 -168.901 -170.8517 -50.144 68.1759 69.9328 -169.3595 -51.0395 175.3859 51.0313 -72.2518 -57.1689 178.4765 55.1933 59.5318 -64.8228 171.8941 175.7266 -64.2834 57.2741 49.7345 169.7245 -68.718 -65.8891 54.1009 175.6584 58.6146 -173.4051 -53.8441 -177.4218 -49.4416 70.1194 -61.7947 66.1855 -174.2534 -61.4922 58.1917 177.9987 112.3052 -128.0109 -8.2038 6.5705 -177.169 -166.783 9.4775 -176.4812 60.3897 -56.4387 -51.5767 -174.7057 68.4659 71.3845 -51.7446 -168.573 53.7539 176.0484 -66.4548 -67.3086 54.9859 172.4827 174.9342 -62.7712 54.7255 143.2956 -40.4934 14.3033 -169.4857 -101.8969 74.3141 165.123 -14.7811 -69.6043 110.4915 45.0505 -134.8537 -173.5737 10.1043 9.9871 -166.3348 -56.535 62.0735 -177.4119 123.3703 -118.0212 2.4934 179.9541 -0.5399 0.0558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,16,12,11,8,9,13,5,15,4,6,10,7,14,3,1,2/CRV:1.3,7.3,9.3,11.3,14.3,17.1/rA:39OO1CCCC3CCCCCCC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s6;s7s8;s5;s3;s4;s6;s2s10s13;s10;s15;s15;s4;s5;s5;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s1;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.010326 0.000000 3.829058 4.196985 0.000000 2.434310 5.137105 1.570976 0.000000 5.034725 3.560073 1.557495 2.611649 0.000000 4.149847 3.551829 1.532476 2.484949 2.533771 0.000000 1.428434 6.082514 2.590850 1.555626 3.986392 2.897349 0.000000 3.770496 4.807690 2.569412 2.994508 3.917294 1.508159 2.551212 0.000000 2.399171 5.648333 3.009813 2.575306 4.441909 2.464597 1.533169 1.525444 0.000000 5.487798 2.431931 2.579856 3.293569 1.527528 2.885846 4.631912 4.353093 4.819139 0.000000 4.475393 5.328322 1.550705 2.578660 2.474688 2.529088 3.146733 3.064733 3.673181 3.851234 0.000000 2.906704 6.234336 2.609105 1.538424 3.154811 3.896841 2.524983 4.423802 3.910884 4.034228 3.092059 0.000000 5.170356 2.341615 2.547130 3.509045 2.861961 1.342865 4.071961 2.467665 3.449216 2.563629 3.637420 4.889908 0.000000 5.891416 1.229304 2.979101 3.927957 2.469834 2.461178 4.914948 3.839862 4.617450 1.522653 4.189097 5.044702 1.484163 0.000000 6.834464 2.782392 3.900303 4.614139 2.496215 4.311849 6.045376 5.805651 6.313779 1.496800 4.946370 5.043733 3.830416 2.476773 0.000000 7.230947 3.737759 4.936351 5.256352 3.639146 5.405851 6.707290 6.832371 7.082964 2.543738 6.101955 5.484525 4.933659 3.584797 1.499994 0.000000 7.852227 3.101797 4.508010 5.511834 3.033974 4.888701 6.913655 6.390380 7.130965 2.482312 5.237907 5.906186 4.354153 3.047555 1.341255 2.485256 0.000000 2.597343 4.734367 2.182593 1.099687 2.811350 2.727650 2.152233 3.377388 2.842133 2.952787 3.513083 2.118633 3.399970 3.612591 4.255621 4.671894 5.341066 0.000000 5.158866 4.452964 2.201385 2.786577 1.095594 3.482397 4.278013 4.747255 5.047876 2.166002 2.829800 2.751043 3.924159 3.432945 2.710514 3.566087 3.264561 3.023787 0.000000 5.921315 3.606944 2.162050 3.518033 1.100282 2.898171 4.743390 4.254458 5.067512 2.154179 2.505909 4.024817 3.093906 2.700236 2.735233 4.102508 2.753842 3.850530 1.743318 0.000000 2.033621 6.794728 2.928754 2.191070 4.378724 3.403516 1.095247 2.895058 2.159041 5.296458 2.908224 2.735640 4.702947 5.602620 6.662590 7.426589 7.398227 3.063696 4.586083 4.976664 0.000000 4.194506 5.515310 2.850336 3.431259 4.248086 2.153964 2.886226 1.094952 2.170961 4.977019 2.745633 4.655261 3.212091 4.539410 6.367792 7.500530 6.799620 4.076189 5.008749 4.396206 2.806002 0.000000 4.535916 4.812280 3.518141 3.980160 4.699544 2.166955 3.484245 1.096770 2.148718 4.889454 4.052427 5.459187 2.585942 4.060849 6.299375 7.324150 6.844211 4.180386 5.623410 4.958242 3.878679 1.751554 0.000000 2.689781 6.626206 3.987422 3.513210 5.475310 3.422900 2.161758 2.161120 1.097069 5.909868 4.385865 4.682041 4.381813 5.641720 7.404995 8.176873 8.193477 3.843089 6.054074 6.040385 2.425528 2.468172 2.500148 0.000000 2.564234 5.379243 3.479525 2.909778 4.696841 2.778745 2.162490 2.157591 1.098798 4.729526 4.465110 4.286060 3.407195 4.457981 6.199893 6.807744 7.139352 2.743345 5.325965 5.429141 3.053259 3.066866 2.427566 1.744871 0.000000 4.892892 2.981759 2.816811 2.976837 2.167739 3.120500 4.284386 4.418611 4.543864 1.096722 4.271968 3.706291 2.917408 2.122238 2.133215 2.547603 3.368619 2.310269 2.554711 3.068813 5.099576 5.181038 4.963793 5.635178 4.276145 0.000000 4.101429 6.108334 2.220987 2.787178 3.464992 2.881166 2.781702 2.847055 3.284776 4.745916 1.093618 3.317419 4.145927 4.960503 5.946266 7.049306 6.301856 3.821161 3.795615 3.579944 2.232463 2.270419 3.852764 3.764527 4.249744 5.026758 0.000000 4.846505 5.937256 2.198890 2.924112 2.648644 3.485960 3.688268 4.108920 4.522696 4.158904 1.095956 2.866882 4.515964 4.807970 5.035901 6.096726 5.273396 3.872000 2.570087 2.661213 3.354146 3.794449 5.125262 5.224388 5.286351 4.571755 1.760890 0.000000 5.449355 5.141438 2.197322 3.531867 2.768432 2.725743 4.063763 3.312742 4.286409 4.060807 1.096965 4.143800 3.588574 4.139734 5.025965 6.344233 5.061398 4.352120 3.300357 2.359428 3.833980 2.863075 4.115353 4.957667 5.061674 4.702981 1.760482 1.764568 0.000000 2.546978 6.964557 3.555298 2.183414 4.132269 4.667800 2.745104 5.019344 4.194147 4.797446 4.105509 1.095414 5.631898 5.805299 5.783824 6.002589 6.761608 2.444273 3.710129 5.066932 3.028105 5.323601 6.005098 4.844761 4.433712 4.260242 4.169420 3.907274 5.178989 0.000000 3.879560 6.002778 2.872502 2.193756 2.832566 4.261033 3.494020 5.082853 4.750917 3.631448 3.445047 1.092705 5.050115 4.884055 4.370954 4.693597 5.220088 2.473225 2.120848 3.705220 3.771917 5.362200 6.084381 5.619674 5.018969 3.351946 3.950366 3.034391 4.373395 1.751677 0.000000 3.329183 6.881775 2.908532 2.192764 3.575059 4.263117 2.805903 4.632307 4.229498 4.731167 2.802377 1.094245 5.394324 5.670610 5.706175 6.291243 6.391477 3.053152 3.139793 4.223003 2.567909 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0.000000 4.906725 6.026448 2.200635 2.945263 2.648123 3.484492 3.723058 4.115955 4.560170 4.182660 1.104577 2.889133 4.513150 4.857244 5.133652 6.544454 5.074499 3.897981 2.567204 2.661746 3.383501 3.779518 5.127282 5.279993 5.293131 4.568326 1.782273 0.000000 5.500389 5.252259 2.201066 3.550803 2.801221 2.703635 4.070274 3.274185 4.287464 4.115780 1.105410 4.171825 3.583724 4.204350 5.207942 6.589598 5.270607 4.360860 3.345244 2.402995 3.836523 2.821045 4.062164 4.975972 5.033719 4.711991 1.785375 1.782309 0.000000 2.487910 7.097474 3.569406 2.174645 4.182525 4.680459 2.686024 5.009436 4.163113 4.889480 4.084747 1.103697 5.666336 5.901266 5.846583 6.661705 6.323874 2.527153 3.744420 5.116444 2.923237 5.251147 6.017029 4.789598 4.418191 4.328660 4.093048 3.904487 5.172192 0.000000 3.902735 6.106052 2.945414 2.212592 2.901234 4.323281 3.516551 5.149209 4.789227 3.676551 3.548488 1.103608 5.090929 4.961131 4.374317 5.351182 4.650560 2.494595 2.162901 3.794355 3.799802 5.409443 6.156579 5.659068 5.010648 3.358113 4.025843 3.142650 4.492457 1.787885 0.000000 3.424051 6.928273 2.879876 2.204110 3.516230 4.254696 2.875454 4.658441 4.293971 4.708127 2.759374 1.105145 5.379979 5.683682 5.673047 6.816676 5.862516 3.101402 3.044540 4.163362 2.625013 4.584215 5.756425 4.937423 4.880771 4.551963 2.820424 2.305194 3.826659 1.779493 1.789208 0.000000 5.874835 2.608164 3.548909 4.434566 3.925506 2.146851 4.735078 2.744086 3.796443 3.530753 4.518129 5.888508 1.098026 2.185908 4.755805 5.287356 5.692027 4.234979 4.999328 4.056876 5.376693 3.549146 2.392761 4.585429 3.593947 3.773899 4.919751 5.460337 4.332668 6.573269 6.136275 6.350393 0.000000 0.992457 6.875924 4.158677 2.739534 5.215785 4.328374 2.022713 4.064166 2.628798 5.429783 5.054164 3.342271 5.167601 5.808056 6.704333 7.182467 7.620467 2.521749 5.354220 6.185205 2.862811 4.648431 4.722336 2.983005 2.406225 4.629944 4.792520 5.483681 5.982836 2.859295 4.123948 4.050098 5.686971 0.000000 7.067599 3.681006 5.223023 5.308739 4.192559 5.471147 6.614079 6.789087 6.861846 2.833862 6.599111 5.715088 4.859981 3.612358 2.177971 1.108639 3.263368 4.490447 4.267087 4.824894 7.474626 7.605891 7.181464 7.931586 6.340010 2.489791 7.441655 6.711013 6.924851 6.174900 5.039936 6.609643 5.526284 6.574953 0.000000 7.873806 2.415547 5.416862 5.938702 4.345545 5.306757 7.160116 6.668347 7.096219 2.852131 6.717194 6.638822 4.333519 2.920925 2.157357 1.105384 3.215075 5.233186 4.764783 4.648461 7.987448 7.475214 6.856144 8.159825 6.600539 3.020704 7.614227 6.991603 6.767413 7.270446 6.081981 7.416975 4.784890 7.423525 1.784330 0.000000 8.556502 3.964783 6.094036 6.518484 4.758991 6.393802 7.929049 7.839653 8.176474 3.529046 7.258105 6.824899 5.658561 4.212705 2.179706 1.103342 2.641970 5.885571 4.788431 5.036914 8.674581 8.543531 8.209814 9.272945 7.774469 3.717933 8.236612 7.260977 7.379980 7.442192 6.024977 7.559484 6.302493 8.168497 1.791901 1.794724 0.000000 8.689743 4.572657 5.597195 6.328972 4.044407 6.252711 7.845683 7.758948 8.303473 3.539661 6.313416 6.368628 5.802707 4.493183 2.140268 2.742854 1.096149 6.087912 3.840497 3.934152 8.323460 8.181613 8.304375 9.395939 8.219912 4.199468 7.392010 6.062362 6.301666 7.198502 5.491399 6.791513 6.634575 8.570963 3.543753 3.480493 2.403740 0.000000 7.560842 4.317543 4.141629 5.085781 2.622118 4.971768 6.553355 6.424038 7.069291 2.806987 4.590809 5.133370 4.813751 3.826005 2.159462 3.529399 1.094839 5.132377 2.425221 2.282062 6.866550 6.674078 7.078471 8.118506 7.198825 3.680189 5.684684 4.293482 4.537328 6.108337 4.401126 5.356841 5.759033 7.619070 4.206802 4.158907 3.736419 1.860479 0.000000 0.7613744 0.3129164 0.2772899 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= 210 210 210 211 211 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 53724 LenC2= 9996 LenP2D= 33112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.03D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 211 211 211 212 212 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -733.794176985996 -733.945253711985 -0.151076725988 -734.097565484990 -0.152311773006 -731.116736656415 2.980828828575 -733.871062753164 -2.754326096749 -734.197487319806 -0.326424566642 -734.211180457650 -0.013693137844 -734.212464433994 -0.001283976344 -734.212854628787 -0.000390194793 -734.212856627116 -0.000001998329 -734.212781553773 0.000075073343 -734.212781682571 -0.000000128798 -734.212781970630 -0.000000288059 -734.212782245866 -0.000000275236 -734.212782278915 -0.000000033049 -734.212782281272 -0.000000002357 -734.212782281379 -0.000000000107 -734.212782281378 0.000000000001 -734.212782281 18 7.313883729502e+02 -4.304605391612e+03 1.541318123926e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754607. IVT= 159012 IEndB= 159012 NGot= 2818572288 MDV= 2553786762 LenX= 2553786762 LenY= 2553740525 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.19604879e-01 -5.09936775e-01 -2.08229359e-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 36 37 38 39 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026758435 -0.019239239 0.002225099 -0.045047929 0.025182530 0.014551037 -0.006509408 -0.000243781 -0.003149032 0.003928664 -0.005525143 -0.008880545 0.013109892 0.001488403 -0.000269486 0.023729222 -0.003384493 -0.007891192 -0.017288704 0.012644053 -0.003288417 -0.004618683 0.005130638 -0.004217908 0.007260768 0.001172385 -0.002048603 -0.002587292 0.004113232 -0.007911879 0.003892052 0.001786706 0.000007777 -0.000607820 -0.000514355 0.000004568 -0.018863942 -0.011762788 0.004246766 0.038599574 0.002009885 -0.002899149 -0.006638350 -0.011301150 0.007254016 -0.004686168 -0.000852772 -0.001420627 -0.006818672 -0.000650197 -0.008392949 -0.004181504 0.005358550 0.007900767 0.001191203 -0.006026942 0.000512657 -0.002702914 0.002694574 -0.002323048 0.003934546 -0.004277789 -0.003230720 0.005225603 -0.001520676 -0.006817248 -0.003143041 0.005252959 0.001099857 0.006582476 0.000153317 -0.000661797 -0.005402656 -0.000587506 0.006292595 0.004725997 -0.002713011 0.006186565 0.006901744 0.000911317 -0.000606481 -0.001772500 -0.005539129 -0.000412409 -0.003712937 0.003916427 -0.001948260 0.005020173 -0.000148667 0.003887982 -0.007141640 -0.002839754 -0.001846375 0.002766633 -0.001301165 -0.006257809 -0.001024583 0.007681013 0.000861878 -0.006690295 0.001170940 0.015654229 0.005180528 -0.006850899 0.003866187 0.001357854 0.002356176 0.008013590 -0.005250236 -0.001493749 -0.001064344 -0.006728183 -0.001526956 -0.001131802 0.001252097 0.005277056 -0.005895487 0.045047929 0.008993770 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -734.229069920172 -734.229121178985 -0.000051258813 -734.229121208856 -0.000000029871 -734.229063823776 0.000057385079 -734.229062586834 0.000001236942 -734.229064483326 -0.000001896492 -734.229064639736 -0.000000156410 -734.229064658320 -0.000000018584 -734.229064658628 -0.000000000308 -734.229064658752 -0.000000000124 -734.229064658750 0.000000000002 -734.229064659 11 7.304060252772e+02 -4.271480621371e+03 1.525315377584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754607. IVT= 159012 IEndB= 159012 NGot= 2818572288 MDV= 2553786762 LenX= 2553786762 LenY= 2553740525 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13238 0.85942 0.94759 0.91896 1.19785 1.24571 0.98629 0.44766 0.48084 0.21453 1.13254 0.85914 0.97639 0.86777 1.13683 1.25998 0.96692 0.29703 0.38713 0.34062 1.17436 0.81377 0.71599 0.60785 0.86971 0.85079 0.85236 -0.03325 -0.06510 -0.06853 1.17438 0.81400 0.72193 0.59222 0.85644 0.85798 0.88375 0.04784 0.03312 0.13429 1.17427 0.81407 0.71574 0.71295 0.85443 0.92907 0.88169 0.10356 0.26698 0.13267 1.17452 0.81377 0.76021 0.41533 0.91620 0.86496 0.74787 -0.12162 -0.18624 0.10230 1.17447 0.81401 0.73888 0.56361 0.86410 0.82695 0.83920 0.11711 0.03184 0.15922 1.17423 0.81415 0.71903 0.70971 0.87094 0.90511 0.90956 0.13617 0.17694 0.20005 1.17431 0.81417 0.72547 0.62886 0.91249 0.85953 0.88376 0.20095 0.08264 0.16948 1.17427 0.81390 0.71893 0.66181 0.88926 0.86604 0.89003 0.07757 0.07466 0.12506 1.17424 0.81420 0.72131 0.74270 0.91770 0.92752 0.86191 0.23533 0.25976 0.16341 1.17422 0.81427 0.72161 0.72085 0.92771 0.86894 0.91962 0.23570 0.15822 0.22670 1.17438 0.81392 0.74574 0.62270 0.89456 0.91537 0.81469 0.14394 0.20005 0.24696 1.17466 0.81376 0.79256 0.36973 0.86868 0.89797 0.68534 0.05139 0.00880 0.16851 1.17450 0.81399 0.75893 0.37029 0.85438 0.76887 0.91273 -0.14012 0.12428 -0.14777 1.17420 0.81427 0.72289 0.74674 0.90754 0.94134 0.88186 0.20932 0.24886 0.19092 1.17440 0.81418 0.74573 0.63696 0.90517 0.80210 0.92050 0.24351 0.29402 0.19064 0.51508 0.28543 0.51363 0.25903 0.51216 0.26403 0.51939 0.25873 0.51225 0.25601 0.51341 0.25546 0.51243 0.24731 0.51187 0.28660 0.50788 0.27308 0.51416 0.26716 0.51100 0.25544 0.50997 0.25627 0.50631 0.24122 0.51252 0.26723 0.51204 0.26583 0.51044 0.23549 0.48994 0.18688 0.50898 0.28457 0.50257 0.21959 0.51105 0.26988 0.51269 0.27211 0.51670 0.26063 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.431249 -0.224340 0.282049 -0.115949 -0.585428 0.512692 -0.129387 -0.615879 -0.451667 -0.291545 -0.818073 -0.767838 -0.572302 0.168605 0.509915 -0.837936 -0.727208 0.199491 0.227339 0.223809 0.221884 0.231739 0.231121 0.240265 0.201525 0.219047 0.218682 0.233560 0.233760 0.252472 0.220246 0.222131 0.254066 0.323186 0.206450 0.277835 0.219063 0.215204 0.222667 0.00000 1.10119576e+00 -2.71931220e-01 -2.07094715e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7990 -0.6912 -0.5264 2.9307 -121.0489 -108.8249 -97.8330 14.9311 0.8234 -1.7397 -11.8133 0.4107 11.4026 14.9311 0.8234 -1.7397 -34.7460 37.2410 12.0617 12.7903 10.8333 -14.7833 9.9732 0.8397 -0.9150 9.6929 -4058.3813 -1305.9065 -760.5425 194.9264 -1.3995 -12.2629 -58.7372 104.0578 -76.1264 -921.3859 -735.5133 -342.5319 -21.5646 32.7681 -20.8579 0 -734.2290647 9.672E-9 3.909E-5 -8.7829011,0.30533,8.477571,11.1009074,0.612144,-1.2933994 C01 [X(C15H22O2)] 1.1011958 -0.2719312 -0.2070947 @ 0.000060807 0.000008270 0.000020558 -0.000012314 0.000090308 0.000010676 0.000040251 -0.000032652 -0.000032977 0.000015967 0.000043953 -0.000018965 -0.000071900 0.000036978 0.000036401 0.000028099 -0.000010118 0.000041817 -0.000059032 0.000025856 -0.000046122 -0.000012192 -0.000000359 -0.000027152 0.000007656 -0.000021413 -0.000004342 0.000085951 -0.000070854 0.000084531 -0.000002433 -0.000011824 0.000054480 -0.000009025 0.000008073 -0.000007196 0.000013658 -0.000049602 -0.000034818 0.000033409 0.000030919 -0.000015753 0.000008995 -0.000024359 -0.000192658 -0.000136892 0.000094005 0.000145576 0.000051378 -0.000010883 0.000004365 -0.000007567 0.000008955 0.000024596 0.000026583 -0.000014395 0.000002252 -0.000015634 0.000023487 -0.000005015 0.000002288 -0.000014464 -0.000021699 0.000017270 -0.000016234 -0.000019511 0.000008603 0.000002945 0.000007848 0.000010129 0.000001685 -0.000009675 -0.000003795 -0.000004617 -0.000000212 -0.000063427 -0.000017893 -0.000018904 0.000024748 -0.000003661 -0.000001536 -0.000003470 -0.000016913 -0.000002102 0.000004361 0.000001290 -0.000004367 -0.000003372 -0.000011037 0.000003459 -0.000033191 -0.000006934 0.000003367 0.000002382 -0.000007005 0.000009820 -0.000015238 0.000016423 -0.000010636 -0.000035110 -0.000036690 0.000025549 0.000022770 0.000012592 0.000000889 0.000043497 -0.000010700 -0.000008221 0.000020520 -0.000043728 -0.000021240 -0.000022985 0.000004796 0.000024455 -0.000021743 0.000025802 0.000002461 212.15929999999992 AuxInfo=1/0/N:17,16,12,11,8,9,13,5,15,4,6,10,7,14,3,1,2/CRV:1.3,7.3,9.3,11.3,14.3,17.1/rA:39OO1CCCC3CCCCCCC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s6;s7s8;s5;s3;s4;s6;s2s10s13;s10;s15;s15;s4;s5;s5;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s1;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000155498 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:17,16,12,11,8,9,13,5,15,4,6,10,7,14,3,1,2/CRV:1.3,7.3,9.3,11.3,14.3,17.1/rA:39OO1CCCC3CCCCCCC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s6;s7s8;s5;s3;s4;s6;s2s10s13;s10;s15;s15;s4;s5;s5;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s1;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30506.inp" -scrdir="/scratch/" chk=000155498-Freq.chk nprocshared=8 mem=21GB #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 000155498 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000480 0.000126 0.041271 0.012059 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.045667e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1281.5301573210 214 496 214 64 64 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,16,12,11,8,9,13,5,15,4,6,10,7,14,3,1,2/CRV:1.3,7.3,9.3,11.3,14.3,17.1/rA:39OO1CCCC3CCCCCCC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s6;s7s8;s5;s3;s4;s6;s2s10s13;s10;s15;s15;s4;s5;s5;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s1;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.185054 0.000000 3.911649 4.291846 0.000000 2.504763 5.226489 1.588793 0.000000 5.113354 3.639428 1.557482 2.616492 0.000000 4.249652 3.651985 1.534087 2.508291 2.534948 0.000000 1.479461 6.164476 2.602993 1.560788 3.991511 2.908271 0.000000 3.870153 4.906211 2.578861 3.028972 3.925419 1.513460 2.576104 0.000000 2.475363 5.728196 3.028678 2.597505 4.453242 2.479369 1.543936 1.557899 0.000000 5.606448 2.489296 2.617175 3.325940 1.547716 2.930773 4.663127 4.403856 4.858039 0.000000 4.525445 5.446303 1.561601 2.597637 2.501051 2.529846 3.159823 3.057242 3.691779 3.906142 0.000000 2.946110 6.326594 2.629147 1.545040 3.167575 3.921673 2.542383 4.458103 3.941352 4.067344 3.110660 0.000000 5.295809 2.393328 2.549385 3.532304 2.835796 1.370068 4.099804 2.515926 3.489821 2.559025 3.653998 4.911582 0.000000 6.032680 1.266745 3.034952 3.983152 2.509225 2.519653 4.962168 3.897646 4.662978 1.552036 4.263891 5.104450 1.479824 0.000000 6.919976 2.900363 3.993344 4.642231 2.598516 4.425375 6.080618 5.917456 6.374124 1.530126 5.088716 5.052448 3.903824 2.576165 0.000000 7.583640 3.102319 5.167901 5.575795 3.951925 5.372011 6.931086 6.789794 7.107116 2.576629 6.430521 6.040482 4.632621 3.221564 1.517194 0.000000 7.703610 3.872046 4.506858 5.300321 2.954793 5.175035 6.797890 6.676583 7.236447 2.538628 5.256576 5.442489 4.802014 3.576026 1.359703 2.514105 0.000000 2.706742 4.771408 2.186377 1.114284 2.802085 2.722832 2.157800 3.390343 2.840181 2.954894 3.531309 2.166907 3.380230 3.620195 4.229187 4.903833 5.111789 0.000000 5.200254 4.533419 2.193704 2.763692 1.104363 3.481750 4.262852 4.750131 5.045664 2.178329 2.851989 2.731022 3.903181 3.474197 2.774997 4.129185 2.845816 3.003059 0.000000 6.008063 3.683439 2.168200 3.535410 1.108431 2.899100 4.761933 4.261871 5.089496 2.169234 2.540327 4.046810 3.063654 2.734267 2.888113 4.346488 2.883238 3.849903 1.772437 0.000000 2.029347 6.891581 2.937521 2.191431 4.384158 3.415385 1.104999 2.917868 2.184172 5.332068 2.910746 2.736203 4.738572 5.661041 6.717660 7.715071 7.267334 3.075582 4.569321 4.996469 0.000000 4.230824 5.656173 2.851156 3.435943 4.259322 2.176478 2.875749 1.106766 2.187710 5.038983 2.716748 4.649319 3.291937 4.630037 6.509106 7.536688 7.090136 4.072867 5.004907 4.416755 2.783417 0.000000 4.663146 4.894291 3.528253 4.026221 4.704128 2.170868 3.525516 1.104303 2.196440 4.937673 4.041806 5.506038 2.633453 4.104727 6.412814 7.146279 7.251032 4.203770 5.627761 4.953552 3.917369 1.783082 0.000000 2.720461 6.718100 4.018905 3.537867 5.499942 3.452094 2.174018 2.205303 1.105113 5.959242 4.418821 4.712725 4.441648 5.699796 7.477695 8.199053 8.323855 3.845250 6.062530 6.079846 2.458695 2.503203 2.563920 0.000000 2.684186 5.384975 3.457986 2.902357 4.655486 2.754139 2.172388 2.180863 1.110573 4.705053 4.458104 4.296896 3.393788 4.433415 6.175616 6.684426 7.197170 2.698066 5.274554 5.397546 3.084905 3.091010 2.481312 1.784992 0.000000 4.948134 3.027393 2.800373 2.947928 2.169173 3.100612 4.242129 4.400178 4.501194 1.115355 4.278116 3.705524 2.867683 2.125251 2.141564 2.691979 3.300085 2.251903 2.560155 3.078437 5.065375 5.168345 4.951182 5.597716 4.173276 0.000000 4.117901 6.246512 2.242123 2.797782 3.495326 2.904689 2.787570 2.859778 3.310377 4.809435 1.103196 3.314727 4.196630 5.053173 6.085458 7.362573 6.329937 3.835964 3.809130 3.626645 2.221280 2.250914 3.868163 3.803437 4.262755 5.027244 0.000000 4.906725 6.026448 2.200635 2.945262 2.648123 3.484492 3.723057 4.115955 4.560171 4.182660 1.104578 2.889132 4.513151 4.857244 5.133651 6.544454 5.074499 3.897981 2.567204 2.661746 3.383501 3.779518 5.127283 5.279994 5.293131 4.568326 1.782273 0.000000 5.500390 5.252259 2.201066 3.550804 2.801221 2.703636 4.070275 3.274186 4.287465 4.115780 1.105410 4.171825 3.583725 4.204350 5.207941 6.589598 5.270607 4.360861 3.345244 2.402995 3.836523 2.821046 4.062164 4.975973 5.033719 4.711991 1.785376 1.782309 0.000000 2.487910 7.097474 3.569406 2.174645 4.182524 4.680460 2.686024 5.009436 4.163113 4.889480 4.084747 1.103697 5.666336 5.901266 5.846582 6.661705 6.323874 2.527154 3.744420 5.116444 2.923237 5.251147 6.017029 4.789598 4.418190 4.328660 4.093049 3.904487 5.172192 0.000000 3.902735 6.106052 2.945414 2.212592 2.901234 4.323282 3.516551 5.149209 4.789227 3.676551 3.548488 1.103608 5.090930 4.961131 4.374317 5.351182 4.650560 2.494596 2.162902 3.794356 3.799802 5.409443 6.156579 5.659068 5.010648 3.358114 4.025843 3.142650 4.492458 1.787886 0.000000 3.424051 6.928273 2.879876 2.204110 3.516230 4.254697 2.875453 4.658441 4.293971 4.708127 2.759374 1.105146 5.379979 5.683682 5.673047 6.816676 5.862516 3.101403 3.044540 4.163362 2.625013 4.584215 5.756425 4.937423 4.880770 4.551963 2.820424 2.305193 3.826659 1.779493 1.789209 0.000000 5.874835 2.608163 3.548908 4.434565 3.925506 2.146851 4.735078 2.744086 3.796443 3.530753 4.518129 5.888508 1.098026 2.185907 4.755804 5.287355 5.692027 4.234978 4.999327 4.056876 5.376692 3.549146 2.392761 4.585429 3.593948 3.773898 4.919751 5.460337 4.332668 6.573269 6.136275 6.350393 0.000000 0.992457 6.875924 4.158678 2.739534 5.215784 4.328375 2.022713 4.064166 2.628799 5.429784 5.054165 3.342272 5.167602 5.808056 6.704333 7.182467 7.620467 2.521749 5.354220 6.185205 2.862811 4.648432 4.722337 2.983005 2.406225 4.629944 4.792520 5.483681 5.982837 2.859295 4.123948 4.050098 5.686971 0.000000 7.067600 3.681005 5.223023 5.308739 4.192560 5.471147 6.614079 6.789087 6.861846 2.833862 6.599111 5.715088 4.859981 3.612359 2.177971 1.108639 3.263368 4.490447 4.267087 4.824894 7.474626 7.605891 7.181464 7.931587 6.340011 2.489791 7.441655 6.711013 6.924851 6.174900 5.039937 6.609644 5.526283 6.574953 0.000000 7.873806 2.415547 5.416862 5.938701 4.345545 5.306757 7.160115 6.668347 7.096219 2.852132 6.717194 6.638822 4.333518 2.920925 2.157357 1.105384 3.215075 5.233185 4.764783 4.648461 7.987448 7.475215 6.856144 8.159826 6.600539 3.020703 7.614227 6.991603 6.767413 7.270445 6.081981 7.416976 4.784889 7.423524 1.784329 0.000000 8.556502 3.964784 6.094036 6.518484 4.758992 6.393802 7.929049 7.839653 8.176474 3.529047 7.258105 6.824899 5.658561 4.212706 2.179706 1.103343 2.641970 5.885572 4.788431 5.036914 8.674581 8.543532 8.209815 9.272946 7.774470 3.717934 8.236613 7.260977 7.379980 7.442192 6.024977 7.559485 6.302493 8.168497 1.791901 1.794724 0.000000 8.689743 4.572657 5.597196 6.328972 4.044408 6.252712 7.845683 7.758948 8.303473 3.539661 6.313416 6.368629 5.802707 4.493183 2.140268 2.742854 1.096149 6.087912 3.840498 3.934152 8.323460 8.181614 8.304376 9.395940 8.219912 4.199468 7.392010 6.062362 6.301666 7.198502 5.491399 6.791514 6.634574 8.570963 3.543753 3.480493 2.403741 0.000000 7.560843 4.317543 4.141629 5.085781 2.622119 4.971769 6.553355 6.424038 7.069291 2.806987 4.590808 5.133370 4.813751 3.826005 2.159462 3.529399 1.094839 5.132377 2.425222 2.282062 6.866550 6.674079 7.078472 8.118506 7.198825 3.680189 5.684684 4.293482 4.537328 6.108337 4.401126 5.356842 5.759033 7.619071 4.206802 4.158907 3.736419 1.860479 0.000000 C15H22O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,16,12,11,8,9,13,5,15,4,6,10,7,14,3,1,2/CRV:1.3,7.3,9.3,11.3,14.3,17.1/rA:39OO1CCCC3CCCCCCC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s6;s7s8;s5;s3;s4;s6;s2s10s13;s10;s15;s15;s4;s5;s5;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s1;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7613744 0.3129164 0.2772899 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= 53724 LenC2= 9996 LenP2D= 33112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.03D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 210 210 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -733.833888819803 -733.973224657896 -0.139335838093 -734.080013931644 -0.106789273748 -731.455167315621 2.624846616023 -733.912690381169 -2.457523065548 -734.215099561299 -0.302409180131 -734.226384958078 -0.011285396779 -734.228449070173 -0.002064112095 -734.229135251148 -0.000686180975 -734.229137121804 -0.000001870656 -734.229139202072 -0.000002080268 -734.229267900251 -0.000128698179 -734.229268359466 -0.000000459215 -734.229268209551 0.000000149915 -734.229268411825 -0.000000202274 -734.229268424367 -0.000000012542 -734.229268425470 -0.000000001102 -734.229268425623 -0.000000000153 -734.229268425600 0.000000000023 -734.229268426 19 7.304050093077e+02 -4.271479664741e+03 1.525315229687e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754967. IVT= 159372 IEndB= 159372 NGot= 2818572288 MDV= 2553786402 LenX= 2553786402 LenY= 2553740165 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= 23005 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 2818571680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606919. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 3.30D+02 1.35D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 1.46D+02 2.48D+00. 117 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 2.64D-01 3.64D-02. 117 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 7.96D-05 7.15D-04. 56 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 6.16D-09 6.17D-06. 3 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 5.31D-13 7.06D-08. 1 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 4.53D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 528 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.320 0.914 153.840 -3.148 -9.466 139.145 348.252 31.700 266.881 -14.175 -31.710 253.806 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2323.500S 2017-08-31T19:48:38.000+02:00 -18.76606 -18.74768 -9.98331 -9.95914 -9.93716 -9.93620 -9.92014 -9.91717 -9.91658 -9.91394 -9.91102 -9.90920 -9.90430 -9.89947 -9.88686 -9.88018 -9.87685 -0.94124 -0.93369 -0.79886 -0.74704 -0.72334 -0.71378 -0.67452 -0.66489 -0.62450 -0.60981 -0.60557 -0.58178 -0.55284 -0.53077 -0.51215 -0.47644 -0.45948 -0.45086 -0.43178 -0.42586 -0.41305 -0.40931 -0.40654 -0.38670 -0.38162 -0.37471 -0.36571 -0.36091 -0.35590 -0.35346 -0.34629 -0.34252 -0.33854 -0.33351 -0.32177 -0.31722 -0.31518 -0.30710 -0.30630 -0.29216 -0.28270 -0.27752 -0.27012 -0.23426 -0.22597 -0.21734 -0.19050 -0.09144 -0.01494 0.00833 0.03550 0.06323 0.07083 0.07683 0.09175 0.09582 0.10387 0.10729 0.11538 0.11789 0.12013 0.12192 0.13080 0.13660 0.13927 0.14077 0.14776 0.15462 0.16159 0.16197 0.16729 0.17407 0.17468 0.17918 0.18448 0.19438 0.19700 0.19995 0.20935 0.21612 0.22065 0.23003 0.23278 0.23487 0.24438 0.25880 0.26238 0.27186 0.27605 0.28140 0.28563 0.29396 0.29986 0.30973 0.30991 0.32372 0.32532 0.34547 0.34712 0.35057 0.35615 0.37055 0.37824 0.38189 0.38662 0.39743 0.40989 0.42008 0.43255 0.44061 0.44511 0.45435 0.46214 0.47289 0.47877 0.48682 0.49003 0.50827 0.51698 0.52545 0.53546 0.54352 0.55683 0.56666 0.57042 0.57919 0.60489 0.62170 0.63255 0.64191 0.65862 0.68348 0.69289 0.73276 0.75525 0.79297 0.82235 0.83225 0.84802 0.85311 0.85948 0.89777 0.91072 0.91859 0.93917 0.94658 0.94931 0.97535 0.98121 0.98373 1.00417 1.01239 1.02621 1.05083 1.06417 1.08951 1.09397 1.10103 1.12306 1.12618 1.13521 1.15049 1.15530 1.16601 1.17746 1.20141 1.21218 1.23190 1.25181 1.28257 1.28682 1.30691 1.31678 1.37122 1.41210 1.45335 1.46923 1.51322 1.70316 1.72109 22.36433 22.48153 22.51118 22.55586 22.59472 22.61668 22.63483 22.63987 22.65191 22.66601 22.68748 22.70442 22.72110 22.74843 22.75202 41.51964 41.56416 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.431244 -0.224385 0.281753 -0.116712 -0.585211 0.513152 -0.129023 -0.616245 -0.451855 -0.291818 -0.817914 -0.767759 -0.572484 0.168814 0.509841 -0.837859 -0.727274 0.199719 0.227316 0.223777 0.221862 0.231957 0.231155 0.240283 0.201620 0.219037 0.218741 0.233548 0.233797 0.252484 0.220263 0.222117 0.254051 0.323203 0.206462 0.277848 0.219071 0.215200 0.222708 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 O O C C C C C C C C C C C C C C C -0.108040 -0.224385 0.281753 0.083008 -0.134117 0.513152 0.092839 -0.153132 -0.009952 -0.072781 -0.131829 -0.072895 -0.318433 0.168814 0.509841 -0.134478 -0.289365 0.00000 -1.10245995e+00 -3.22082519e-01 1.02358435e-01 2.00320015e+02 9.14080295e-01 1.53839998e+02 -3.14804301e+00 -9.46596531e+00 1.39144788e+02 -9.4970 0.0002 0.0005 0.0006 5.8624 20.4241 42.3393 62.0948 77.1624 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.8779 62.0589 77.1438 85.9640 142.0556 169.4538 195.7782 195.9860 207.0582 221.5229 238.0553 270.0521 284.0143 290.4295 307.4966 314.7705 325.5946 342.2171 359.9557 395.0777 404.5011 443.5085 464.5279 469.4117 481.0931 498.7249 546.4129 578.2364 629.5179 637.5014 683.6867 693.9777 715.3108 774.6471 814.0344 841.6898 871.2261 887.3675 894.4988 926.3565 936.1439 948.3844 967.5421 971.9283 982.5264 1000.5261 1005.7985 1010.5855 1050.4670 1053.4367 1072.1378 1091.2224 1110.5756 1118.3341 1124.4854 1129.7229 1153.8257 1191.0342 1198.4045 1214.4263 1217.9445 1234.2599 1235.6333 1281.6973 1289.1650 1294.7792 1305.8075 1314.3858 1341.4294 1344.8328 1347.7528 1352.5758 1369.9761 1385.8943 1386.8863 1396.1729 1427.6801 1459.6023 1464.0988 1466.1519 1471.8479 1475.6021 1484.4926 1487.7763 1493.8055 1497.1523 1582.7269 1633.1904 1667.7272 2915.4905 2927.2490 2965.2108 2966.9710 2984.7425 2987.1818 2991.2740 2993.7695 3032.5389 3049.7320 3055.2964 3056.0325 3060.9167 3075.0893 3084.0188 3089.0175 3089.7766 3093.5193 3101.3772 3118.0387 3198.5938 3535.3760 4.3078 3.8314 4.0477 3.2053 3.7296 3.2497 1.0801 1.5851 2.1154 1.6653 2.0622 2.1657 2.6439 2.9785 2.4562 1.3561 2.6012 2.3740 2.9890 3.1443 3.2457 3.4292 2.8438 3.2154 3.3178 3.0930 3.5075 2.6811 3.0887 3.5534 1.4231 3.2351 2.5457 2.0049 2.1494 2.0947 1.9673 2.0946 1.7642 1.3340 1.7082 1.9472 2.1819 2.0837 2.2745 1.6090 1.4058 1.8873 1.5098 2.5226 1.7676 1.9821 1.8820 2.1770 2.3713 2.7105 1.7586 2.0111 1.5150 1.4102 1.6744 1.9907 1.6240 1.3516 1.6017 1.8142 1.4618 1.3286 1.6549 1.4222 1.8251 1.5896 1.1929 1.2014 1.2309 1.1979 1.1768 1.0585 1.0747 1.0833 1.0604 1.0732 1.0589 1.0621 1.0602 1.0641 10.2273 7.9955 4.8838 1.0790 1.0820 1.0390 1.0652 1.0420 1.0547 1.0415 1.0590 1.0856 1.0938 1.0965 1.0973 1.1021 1.0993 1.0980 1.0993 1.0986 1.0990 1.0629 1.0912 1.1132 1.0657 0.0045 0.0087 0.0142 0.0140 0.0443 0.0550 0.0244 0.0359 0.0534 0.0481 0.0689 0.0931 0.1257 0.1480 0.1368 0.0792 0.1625 0.1638 0.2282 0.2892 0.3129 0.3974 0.3616 0.4174 0.4524 0.4533 0.6170 0.5282 0.7212 0.8509 0.3919 0.9180 0.7675 0.7089 0.8392 0.8743 0.8798 0.9718 0.8317 0.6745 0.8820 1.0319 1.2034 1.1597 1.2937 0.9490 0.8379 1.1356 0.9816 1.6494 1.1971 1.3906 1.3676 1.6042 1.7666 2.0382 1.3794 1.6809 1.2819 1.2254 1.4634 1.7868 1.4609 1.3082 1.5683 1.7920 1.4686 1.3524 1.7545 1.5155 1.9532 1.7134 1.3191 1.3595 1.3950 1.3758 1.4132 1.3287 1.3573 1.3721 1.3535 1.3768 1.3749 1.3851 1.3939 1.4053 15.0946 12.5653 8.0032 5.4037 5.4626 5.3823 5.5247 5.4692 5.5452 5.4909 5.5923 5.8823 5.9938 6.0304 6.0378 6.0836 6.1246 6.1528 6.1803 6.1792 6.1964 6.0236 6.2505 6.7101 7.8479 1.7451 0.2665 2.3509 0.8232 0.5997 1.6381 0.3648 2.5795 1.7750 2.1601 1.7703 0.3395 3.4881 1.4255 11.1001 95.2984 2.8620 1.0700 11.9006 3.0519 6.6912 1.4873 8.9414 5.1133 0.7641 1.7017 1.4745 8.4706 6.4963 0.9702 2.7067 7.7067 1.9414 3.1544 1.0763 11.1836 4.2836 15.0356 18.1249 59.2824 1.7370 10.7300 20.9543 40.8164 55.6988 4.5918 6.3078 28.4558 14.8914 9.8156 2.2838 0.2848 11.7036 9.7235 7.9026 0.9695 7.7575 60.9074 6.5796 8.6283 8.8552 23.7954 14.7872 0.5306 14.1785 24.2743 5.0953 4.8326 10.8748 2.1291 0.3028 3.0758 18.0065 23.4870 46.4090 22.8522 3.6982 20.6219 1.8200 14.9079 7.0039 25.5094 33.4686 7.1964 11.6765 0.2990 159.1579 131.7841 29.2952 14.4516 24.8253 32.7909 29.9017 6.0391 15.7072 33.9749 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