Gaussian 09 GINC-KIMIK2073 CBGUSER 000252941 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.11649999999997 0 1 AuxInfo=1/0/N:13,9,12,11,4,5,7,8,3,6,10,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,11.3,12.1/rA:31OO1CCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s1s2;s10;s11;s12;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13534.inp" -scrdir="/scratch/" chk=000252941.chk nprocshared=4 mem=3GB #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 000252941 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 13 13 6 10 10 4 5 9 14 7 15 16 8 17 18 7 8 19 20 21 22 23 24 25 26 11 12 27 13 28 29 30 31 1.4768 1.3742 1.2136 1.5435 1.5432 1.532 1.118 1.5321 1.1067 1.1058 1.5319 1.1058 1.1069 1.5309 1.5308 1.1108 1.1087 1.106 1.108 1.1074 1.0955 1.0956 1.0954 1.4718 1.3401 1.0914 1.4855 1.0984 1.1014 1.0993 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 5 5 9 3 3 3 7 7 15 3 3 3 8 8 17 1 1 1 7 7 8 4 4 4 6 6 20 5 5 5 6 6 22 3 3 3 24 24 25 1 1 2 10 10 12 11 11 13 12 12 12 29 29 30 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 10 5 9 14 9 14 14 7 15 16 15 16 16 8 17 18 17 18 18 7 8 19 8 19 19 6 20 21 20 21 21 6 22 23 22 23 23 24 25 26 25 26 26 2 11 11 12 27 27 13 28 28 29 30 31 30 31 31 118.1464 110.3203 110.5662 108.3444 110.6 108.3574 108.5767 111.2925 109.9581 109.9276 109.9974 109.6463 105.8761 111.2872 109.958 110.0298 109.69 109.916 105.8147 102.7493 107.5572 107.9867 113.2172 112.6973 111.9515 110.1875 110.6897 110.7611 109.5 110.0889 105.5146 110.3146 110.5069 110.6327 109.7058 109.6991 105.8881 111.3434 111.907 111.3942 107.3067 107.2853 107.3573 121.622 109.2308 129.147 120.9376 115.3998 123.6626 123.6772 120.9071 115.4158 111.0432 113.4473 111.0551 107.0386 106.876 107.046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 5 5 5 9 9 9 14 14 14 4 4 4 9 9 9 14 14 14 4 4 4 5 5 5 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 1 1 1 8 8 8 19 19 19 1 1 1 7 7 7 19 19 19 1 1 2 2 10 10 27 27 11 11 11 28 28 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 6 6 6 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 7 8 19 2 11 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 24 25 26 24 25 26 24 25 26 6 20 21 6 20 21 6 20 21 6 22 23 6 22 23 6 22 23 4 20 21 4 20 21 4 20 21 5 22 23 5 22 23 5 22 23 12 27 12 27 13 28 13 28 29 30 31 29 30 31 155.2553 -85.0407 35.9538 -0.2724 179.9047 56.9936 -65.1479 178.6699 179.6551 57.5136 -58.6686 -61.4709 176.3877 60.2055 -56.8499 -178.5987 65.2342 -179.4915 58.7597 -57.4074 61.6066 -60.1421 -176.3093 178.598 -61.3101 58.8816 -58.9039 61.188 -178.6203 59.8649 179.9568 -59.8514 -55.4854 65.7821 -177.5418 66.6333 -172.0992 -55.4231 -177.3253 -56.0578 60.6183 55.2802 176.7699 -66.2846 177.1846 -61.3257 55.6198 -66.8697 54.6199 171.5655 170.6856 48.7112 -66.8613 54.9897 -66.9846 177.4428 -73.3499 164.6758 49.1032 -167.7263 70.3097 -45.6094 -54.9219 -176.8859 67.195 73.8022 -48.1618 -164.0809 179.587 -0.3937 -0.2185 179.8008 -179.9879 0.0037 -0.0088 179.9828 120.5294 -0.0728 -120.6934 -59.4626 179.9352 59.3146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 186 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 5926 LenP2D= 19726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.85D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00342 0.00445 0.00514 0.00559 0.00679 0.00958 0.01139 0.01724 0.01866 0.01889 0.02034 0.02058 0.02863 0.03595 0.03725 0.03926 0.04479 0.04608 0.04784 0.04813 0.04822 0.05446 0.05515 0.05518 0.05583 0.05998 0.06047 0.06320 0.07176 0.07435 0.07607 0.07799 0.07918 0.08215 0.08303 0.08637 0.09057 0.11983 0.13345 0.15029 0.15399 0.15877 0.15985 0.16000 0.16000 0.16005 0.16014 0.16048 0.16189 0.17910 0.20218 0.21797 0.22127 0.24307 0.25083 0.26634 0.27021 0.27249 0.27937 0.28780 0.29064 0.29220 0.29912 0.31794 0.32575 0.32736 0.32789 0.32871 0.32923 0.32948 0.33032 0.33046 0.33056 0.33528 0.33561 0.33762 0.33840 0.34104 0.34168 0.34192 0.34410 0.34634 0.35371 0.37106 0.49395 0.57393 0.86968 RFO step: Lambda=-2.80127300D-07. 1 2 3 0.00110572 0.00000107 0.00000000 0.00000185 0.00000179 0.00000179 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.83529 2.65117 2.37899 2.93197 2.93112 2.91576 2.10226 2.92528 2.09916 2.09256 2.92622 2.09253 2.09881 2.89870 2.90917 2.09335 2.09364 2.08971 2.08817 2.09431 2.09021 2.09270 2.09030 2.79971 2.57391 2.06957 2.84356 2.07998 2.09321 2.08456 2.09312 2.04069 1.91845 1.94728 1.87790 1.94639 1.87819 1.89282 1.95732 1.89753 1.91974 1.91368 1.91227 1.86073 1.95674 1.92051 1.89967 1.91181 1.91239 1.86016 1.85536 1.91739 1.87750 1.95732 1.94179 1.91204 1.92513 1.91819 1.93350 1.89814 1.91579 1.87205 1.92392 1.93052 1.91704 1.91479 1.89522 1.88153 1.94219 1.93375 1.94350 1.87932 1.88251 1.87986 2.15393 1.91623 2.21299 2.11473 2.03556 2.13288 2.18647 2.04593 2.05079 1.93064 1.95717 1.93155 1.89242 1.85560 1.89301 2.65651 -1.50522 0.57493 0.00493 -3.12767 0.95958 -1.15945 3.09231 3.12816 1.00912 -1.02230 -1.08083 3.08332 1.05190 -0.95953 -3.09181 1.15897 -3.12862 1.02228 -1.01012 1.08071 -1.05157 -3.08398 3.11495 -1.07789 1.01400 -1.01545 1.07489 -3.11640 1.04965 3.14000 -1.05129 -0.97313 1.11960 -3.09790 1.13661 -3.05385 -0.98816 -3.11009 -1.01737 1.04832 0.97151 3.09223 -1.11612 3.10874 -1.05373 1.02111 -1.13966 0.98106 3.05589 3.07830 0.97351 -1.06966 0.98255 -1.12224 3.11778 -1.16585 3.01255 0.96938 -3.04140 1.11174 -0.94059 -0.98215 -3.11220 1.11865 1.18292 -0.94712 -2.99946 3.12871 -0.00710 -0.00351 -3.13932 -3.13410 0.00435 0.00138 3.13982 2.11280 -0.00213 -2.11845 -1.02564 -3.14058 1.02629 -0.00018 -0.00025 -0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00005 0.00000 0.00001 0.00006 0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00004 0.00005 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00002 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00004 -0.00001 0.00007 -0.00002 -0.00005 -0.00001 0.00002 -0.00001 0.00003 0.00002 0.00004 -0.00003 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00023 -0.00024 -0.00003 -0.00004 -0.00001 0.00002 0.00008 -0.00005 0.00000 0.00010 0.00000 -0.00005 0.00001 0.00002 0.00000 -0.00004 -0.00001 0.00000 -0.00006 -0.00007 -0.00011 -0.00007 -0.00009 -0.00005 -0.00005 -0.00007 -0.00004 -0.00004 -0.00004 -0.00004 0.00042 0.00007 -0.00003 0.00003 -0.00003 0.00002 -0.00005 -0.00001 0.00009 -0.00010 -0.00003 0.00015 -0.00011 0.00000 -0.00010 0.00009 0.00016 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2.09259 2.92644 2.09256 2.09880 2.89861 2.90914 2.09346 2.09360 2.08972 2.08819 2.09426 2.09027 2.09271 2.09035 2.79978 2.57398 2.06957 2.84355 2.07993 2.09328 2.08464 2.09318 2.04116 1.91862 1.94736 1.87779 1.94644 1.87811 1.89269 1.95728 1.89771 1.91959 1.91353 1.91248 1.86069 1.95679 1.92036 1.89994 1.91187 1.91224 1.86008 1.85523 1.91786 1.87764 1.95741 1.94160 1.91169 1.92506 1.91833 1.93343 1.89830 1.91577 1.87192 1.92373 1.93041 1.91718 1.91478 1.89548 1.88145 1.94220 1.93389 1.94355 1.87929 1.88239 1.87980 2.15408 1.91608 2.21298 2.11506 2.03549 2.13261 2.18640 2.04609 2.05069 1.93084 1.95729 1.93188 1.89214 1.85544 1.89276 2.65736 -1.50408 0.57600 0.00530 -3.12697 0.95936 -1.15959 3.09221 3.12818 1.00924 -1.02216 -1.08099 3.08325 1.05186 -0.95935 -3.09164 1.15918 -3.12871 1.02219 -1.01018 1.08080 -1.05149 -3.08386 3.11484 -1.07794 1.01401 -1.01524 1.07517 -3.11607 1.04972 3.14013 -1.05111 -0.97305 1.11992 -3.09770 1.13678 -3.05343 -0.98787 -3.10994 -1.01697 1.04859 0.97141 3.09191 -1.11652 3.10853 -1.05416 1.02060 -1.14003 0.98047 3.05523 3.07913 0.97412 -1.06897 0.98284 -1.12217 3.11792 -1.16502 3.01315 0.97006 -3.04183 1.11158 -0.94080 -0.98238 -3.11215 1.11865 1.18225 -0.94752 -2.99990 3.12841 -0.00732 -0.00346 -3.13920 -3.13396 0.00445 0.00144 3.13985 2.11280 -0.00200 -2.11832 -1.02560 -3.14040 1.02647 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000250 0.000029 0.005399 0.001106 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.238600e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 13 13 6 10 10 4 5 9 14 7 15 16 8 17 18 7 8 19 20 21 22 23 24 25 26 11 12 27 13 28 29 30 31 1.5004 1.4029 1.2589 1.5515 1.5511 1.543 1.1125 1.548 1.1108 1.1073 1.5485 1.1073 1.1106 1.5339 1.5395 1.1078 1.1079 1.1058 1.105 1.1083 1.1061 1.1074 1.1061 1.4815 1.3621 1.0952 1.5047 1.1007 1.1077 1.1031 1.1076 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 6 4 4 4 5 5 9 3 3 3 7 7 15 3 3 3 8 8 17 1 1 1 7 7 8 4 4 4 6 6 20 5 5 5 6 6 22 3 3 3 24 24 25 1 1 2 10 10 12 11 11 13 12 12 12 29 29 30 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 10 5 9 14 9 14 14 7 15 16 15 16 16 8 17 18 17 18 18 7 8 19 8 19 19 6 20 21 20 21 21 6 22 23 22 23 23 24 25 26 25 26 26 2 11 11 12 27 27 13 28 28 29 30 31 30 31 31 116.923 109.9188 111.5711 107.596 111.5197 107.6121 108.4508 112.1463 108.7206 109.9929 109.6458 109.5652 106.612 112.1129 110.0372 108.8429 109.5387 109.5722 106.5793 106.304 109.8586 107.573 112.1464 111.2565 109.5517 110.3017 109.9042 110.7815 108.7554 109.7666 107.2604 110.2325 110.6107 109.8384 109.7094 108.588 107.804 111.2791 110.7958 111.3543 107.677 107.86 107.7081 123.411 109.7919 126.7949 121.1649 116.629 122.2052 125.2754 117.2229 117.5015 110.6178 112.1375 110.6697 108.428 106.3179 108.4613 -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 = 0.0001|-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 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 10 10 10 6 6 5 5 5 9 9 9 14 14 14 4 4 4 9 9 9 14 14 14 4 4 4 5 5 5 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 1 1 1 8 8 8 19 19 19 1 1 1 7 7 7 19 19 19 1 1 2 2 10 10 27 27 11 11 11 28 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 6 6 6 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 7 8 19 2 11 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 24 25 26 24 25 26 24 25 26 6 20 21 6 20 21 6 20 21 6 22 23 6 22 23 6 22 23 4 20 21 4 20 21 4 20 21 5 22 23 5 22 23 5 22 23 12 27 12 27 13 28 13 28 29 30 31 29 30 152.2068 -86.243 32.9412 0.2827 -179.2022 54.9801 -66.4316 177.1762 179.2302 57.8185 -58.5737 -61.9268 176.6615 60.2693 -54.977 -177.1477 66.4042 -179.2569 58.5725 -57.8757 61.9199 -60.2508 -176.699 178.4734 -61.7588 58.098 -58.1812 61.5867 -178.5566 60.1408 179.9086 -60.2346 -55.7561 64.1484 -177.4966 65.1231 -174.9724 -56.6175 -178.1952 -58.2907 60.0642 55.6633 177.1717 -63.949 178.1176 -60.374 58.5052 -65.2978 56.2105 175.0898 176.3734 55.7779 -61.2869 56.2959 -64.2996 178.6355 -66.7982 172.6063 55.5414 -174.2595 63.698 -53.892 -56.2733 -178.3158 64.0942 67.7763 -54.2662 -171.8562 179.2618 -0.4065 -0.2012 -179.8696 -179.5709 0.249 0.0788 179.8987 121.0546 -0.1223 -121.3784 -58.7648 -179.9417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:13,9,12,11,4,5,7,8,3,6,10,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,11.3,12.1/rA:31OO1CCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s1s2;s10;s11;s12;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.260563 0.000000 4.200230 5.483526 0.000000 3.731174 5.164869 1.543496 0.000000 3.780257 4.521525 1.543203 2.533414 0.000000 1.476845 2.720514 2.942839 2.511971 2.513625 0.000000 2.350059 4.110005 2.539130 1.532105 2.971299 1.530941 0.000000 2.426605 3.253745 2.538625 2.969507 1.531884 1.530810 2.556350 0.000000 5.693364 6.797020 1.532016 2.528005 2.528281 4.358037 3.892246 3.892119 0.000000 1.374235 1.213582 5.310082 4.906828 4.587987 2.446294 3.612551 3.159847 6.751735 0.000000 2.321028 2.427818 6.478608 6.039237 5.870212 3.711842 4.605506 4.378559 7.975392 1.471819 0.000000 3.580177 2.934329 7.688110 7.277263 6.940455 4.872868 5.876940 5.449327 9.159251 2.447486 1.340111 0.000000 4.809076 4.419537 8.948719 8.516983 8.280896 6.198108 7.055246 6.765113 10.450664 3.843470 2.492041 1.485474 0.000000 4.279796 5.850664 1.118008 2.172220 2.172134 3.309257 2.779900 2.780738 2.165254 5.481802 6.471187 7.725485 8.876302 0.000000 4.148879 5.173171 2.184799 1.106719 2.819336 2.812310 2.175291 3.391811 2.754188 5.135484 6.384747 7.533254 8.846127 3.094960 0.000000 4.509451 6.134289 2.183745 1.105832 3.495240 3.471979 2.170130 3.974942 2.762615 5.762911 6.768316 8.046079 9.201620 2.504749 1.765581 0.000000 4.577986 5.190878 2.183854 3.495506 1.105802 3.473376 3.976043 2.170475 2.764195 5.292865 6.507444 7.517893 8.823524 2.504705 3.825997 4.339916 0.000000 4.196354 4.498801 2.185604 2.821145 1.106912 2.815278 3.396161 2.174200 2.754930 4.817709 6.218286 7.193294 8.608822 3.095642 2.655987 3.827238 1.764996 0.000000 2.104338 2.408641 3.489775 2.909496 2.905093 1.110846 2.211377 2.201982 4.699194 2.569737 3.973355 4.957252 6.366670 4.111529 2.770811 3.906173 3.900105 2.767431 0.000000 2.477842 4.589396 2.844645 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-64.5350 -80.0634 -81.6639 0.9827 -4.0926 1.6766 10.8858 -4.6426 -6.2431 0.9827 -4.0926 1.6766 114.5315 22.9849 15.6994 2.4500 8.2880 -5.4672 1.7257 12.8196 5.1067 0.7237 -4438.5853 -436.1293 -272.7883 -73.8908 29.6115 -50.4590 34.1213 33.2315 32.2845 -878.5063 -846.8380 -120.5194 6.1716 20.2806 -7.9802 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 0 164.11649999999997 AuxInfo=1/0/N:13,9,12,11,4,5,7,8,3,6,10,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,11.3,12.1/rA:31OO1CCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s1s2;s10;s11;s12;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344809 0.000000 4.333403 5.544843 0.000000 3.816504 5.187935 1.551532 0.000000 3.855250 4.545753 1.551084 2.540253 0.000000 1.500373 2.790296 2.985099 2.529218 2.533102 0.000000 2.428219 4.190003 2.571832 1.547990 2.979421 1.533927 0.000000 2.488040 3.358243 2.571371 2.978797 1.548491 1.539468 2.550155 0.000000 5.825173 6.819357 1.542953 2.558955 2.557803 4.410155 3.941022 3.940348 0.000000 1.402937 1.258908 5.411136 4.954963 4.635056 2.474984 3.684571 3.239109 6.833098 0.000000 2.360251 2.452357 6.654799 6.148772 5.967055 3.760196 4.727582 4.487068 8.134821 1.481542 0.000000 3.641568 2.944646 7.856857 7.376674 7.033717 4.935745 6.004835 5.575864 9.299145 2.477649 1.362055 0.000000 4.904088 4.449215 9.191580 8.681620 8.429314 6.297527 7.238915 6.932522 10.669227 3.900949 2.546903 1.504748 0.000000 4.450285 5.978900 1.112467 2.165272 2.165094 3.348572 2.803027 2.802521 2.169053 5.647696 6.735147 7.995628 9.236190 0.000000 4.179374 5.103920 2.178879 1.110829 2.818343 2.813963 2.187797 3.394372 2.772180 5.100874 6.395289 7.519043 8.886210 3.081546 0.000000 4.606657 6.170706 2.192775 1.107334 3.505045 3.488060 2.184153 3.983933 2.796738 5.829278 6.908945 8.177503 9.409251 2.499918 1.778610 0.000000 4.660994 5.230252 2.192940 3.505470 1.107319 3.492444 3.984628 2.184240 2.796024 5.358523 6.629404 7.641153 9.006558 2.500300 3.829458 4.354157 0.000000 4.215186 4.419995 2.179947 2.819738 1.110644 2.816941 3.395167 2.187148 2.773105 4.776554 6.212311 7.167591 8.628347 3.082334 2.642751 3.830684 1.778070 0.000000 2.117038 2.423706 3.428446 2.847198 2.834587 1.107753 2.193656 2.176808 4.636110 2.562020 3.983008 4.973427 6.414324 4.063449 2.681457 3.852131 3.835712 2.666852 0.000000 2.611013 4.739487 2.853985 2.188949 3.388416 2.161767 1.107908 2.817738 4.275109 4.004991 4.811434 6.157556 7.263235 2.631850 3.103975 2.510554 4.215236 4.073377 3.093002 0.000000 2.672365 4.344958 3.532640 2.198602 3.980603 2.173270 1.105829 3.503493 4.751195 3.792810 4.691587 5.922985 7.087650 3.817796 2.515319 2.534251 5.029302 4.216559 2.503377 1.782516 0.000000 2.763649 2.862401 3.529989 3.976737 2.196259 2.176794 3.501063 1.105014 4.747696 3.022924 4.271922 5.161770 6.547554 3.817038 4.210981 5.025875 2.533305 2.508966 2.472826 3.818436 4.330720 0.000000 2.668196 3.999234 2.851035 3.384760 2.188805 2.164693 2.814909 1.108259 4.272323 3.586525 4.568488 5.727507 6.949243 2.628335 4.070273 4.211040 2.511144 3.103286 3.080149 2.628793 3.816308 1.788349 0.000000 6.413535 7.318270 2.200653 3.527265 2.809460 5.045926 4.764535 4.258543 1.106094 7.370030 8.661279 9.795777 11.161199 2.523210 3.797610 3.809142 2.592368 3.114921 5.326410 4.977224 5.673495 4.941062 4.477275 0.000000 6.080695 6.757246 2.195530 2.832457 2.829803 4.593183 4.262970 4.261401 1.107409 6.945634 8.329232 9.415880 10.840281 3.099400 2.588822 3.176207 3.173107 2.588091 4.550593 4.834260 4.941386 4.935242 4.831044 1.787087 0.000000 6.398698 7.613876 2.201635 2.811261 3.526942 5.045709 4.260301 4.764938 1.106138 7.516411 8.751844 9.973222 11.298141 2.524971 3.114150 2.593951 3.809341 3.798691 5.331802 4.481071 4.944575 5.671173 4.975394 1.788143 1.787477 0.000000 2.471112 3.373732 6.706166 6.156321 6.217550 3.971351 4.647874 4.728257 8.230234 2.202008 1.095168 2.155129 2.830863 6.632124 6.556653 6.786696 6.880935 6.615221 4.423416 4.505987 4.576877 4.716052 4.591906 8.771643 8.543470 8.742984 0.000000 4.007640 2.604723 7.972744 7.545920 7.007695 5.078681 6.301713 5.642918 9.335275 2.648087 2.106730 1.100680 2.237270 8.237277 7.551869 8.429244 7.590293 6.990142 4.908206 6.610584 6.254455 5.073613 5.966461 9.808058 9.340537 10.086448 3.103135 0.000000 5.573587 4.940588 9.875912 9.244528 9.143424 6.919081 7.814260 7.693405 11.325138 4.521451 3.269634 2.159877 1.107679 9.996085 9.354339 9.949892 9.787554 9.248917 6.905657 7.928965 7.532968 7.318825 7.807222 11.880065 11.421295 11.936524 3.602043 2.598645 0.000000 4.918999 4.982063 9.204309 8.661259 8.583822 6.394486 7.157133 7.062227 10.720361 4.184776 2.708530 2.175340 1.103104 9.135837 8.978974 9.294791 9.169971 8.899855 6.667813 7.033105 6.981873 6.817306 6.934386 11.226031 10.985099 11.269631 2.539112 3.144982 1.793403 0.000000 5.584029 4.946625 9.755955 9.390383 8.875760 6.935383 7.985885 7.370820 11.223666 4.526996 3.271898 2.160496 1.107632 9.772690 9.612643 10.169489 9.342868 9.088287 7.068232 7.979877 7.944677 6.862270 7.345487 11.628281 11.409524 11.911049 3.604712 2.599634 1.772917 1.793741 0.000000 2.7357330 0.2755221 0.2642459 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= 162 162 162 162 162 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 5894 LenP2D= 19567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.84D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -579.302104692098 -579.330002189211 -0.027897497113 -579.533046379772 -0.203044190561 -578.697624052273 0.835422327499 -579.555610562281 -0.857986510008 -579.647348911708 -0.091738349426 -579.648826109597 -0.001477197889 -579.648955608958 -0.000129499361 -579.648989580995 -0.000033972038 -579.648992974434 -0.000003393438 -579.649151872712 -0.000158898278 -579.649152065088 -0.000000192376 -579.649151964611 0.000000100477 -579.649152115852 -0.000000151241 -579.649152119410 -0.000000003558 -579.649152119493 -0.000000000083 -579.649152119521 -0.000000000028 -579.649152119516 0.000000000005 -579.649152120 18 5.772373975567e+02 -2.952843254555e+03 9.950283503533e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05825535e-01 2.40368253e-01 -6.06281966e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001275417 0.011888946 -0.016519972 0.004189998 -0.033728057 0.061465441 -0.004419519 -0.000270363 0.001765924 -0.003114647 0.003540008 -0.003834433 -0.002418599 -0.004186476 -0.002898868 0.003663877 0.004958317 -0.007045527 -0.001552331 0.004888640 0.002177982 0.003289823 -0.008305434 0.004687848 -0.002208105 -0.000748331 -0.003860699 0.004480714 0.022109202 -0.042003870 -0.015682055 0.002198487 -0.001229331 0.016978790 -0.004048160 0.004114890 0.010182085 0.002915746 -0.007116949 0.000752951 0.000399410 0.003882709 -0.000434008 -0.001997328 0.002418587 -0.001111301 0.000628109 -0.000892788 -0.000685397 -0.001040375 -0.000828165 -0.000983923 0.002142785 0.001971312 -0.003457469 -0.001706906 -0.002253824 -0.000534251 -0.003526625 0.000972284 0.001231825 -0.000503076 0.001745462 -0.000229486 0.001680375 0.000608782 -0.001423247 0.003781220 -0.000733497 -0.002387691 -0.006576151 -0.002164849 0.000854464 0.000643239 0.007531382 -0.003989992 0.005427543 -0.003055536 0.002391431 0.001015080 -0.002159741 -0.005425793 -0.000252106 0.001466919 0.003392719 0.000831688 0.003164653 -0.003017494 0.001477905 -0.002136167 0.002942049 -0.003637311 0.000760042 0.061465441 0.009869848 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -579.657579727681 -579.657644811251 -0.000065083570 -579.657641701977 0.000003109275 -579.657645460684 -0.000003758707 -579.657744468659 -0.000099007975 -579.657744846247 -0.000000377588 -579.657744769827 0.000000076420 -579.657744991140 -0.000000221312 -579.657745026467 -0.000000035327 -579.657745026968 -0.000000000501 -579.657745027109 -0.000000000141 -579.657745027134 -0.000000000025 -579.657745027 12 5.766675744223e+02 -2.931926566332e+03 9.849174827482e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.791601 -18.745565 -10.016599 -9.947998 -9.925051 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0.571073 0.585890 0.645345 0.670489 0.712027 0.746180 0.754374 0.781008 0.817988 0.837400 0.855664 0.860909 0.881874 0.888121 0.929355 0.941366 0.967511 0.970690 0.977429 1.022766 1.034043 1.045822 1.049586 1.063992 1.066019 1.073940 1.113391 1.138359 1.158713 1.173233 1.190614 1.201100 1.221205 1.227989 1.239958 1.304130 1.339782 1.382675 1.419418 1.466099 1.693432 1.804393 22.329014 22.464080 22.496070 22.561984 22.604915 22.610226 22.645501 22.663665 22.680534 22.696058 22.704203 41.541493 41.572122 29.115374 29.117294 15.957495 15.959509 15.956998 15.954445 15.956548 15.959569 15.956956 15.957721 15.957896 15.956735 15.956923 2.475233 2.794834 1.361867 1.539555 1.486969 1.403058 1.507096 1.508559 1.619670 1.384542 1.452405 1.074232 1.482163 1.395570 1.117608 1.621278 1.206830 1.070517 1.128815 1.316766 1.336454 1.275317 1.298422 1.352606 1.252624 1.157169 1.216876 1.431873 1.456916 1.127896 1.514037 1.516534 1.301194 1.489202 2.137391 1.350697 2.407548 1.794177 1.940852 1.921462 1.071634 1.070767 1.068333 1.122599 1.270056 1.190138 1.304663 1.422213 1.209706 1.216089 1.005221 1.023290 0.892802 1.414844 1.424839 1.375359 1.284081 1.266036 1.365807 1.253112 1.238689 1.268528 1.461643 1.432080 1.518407 1.168718 1.226173 1.324117 1.511857 1.476751 1.338884 1.443029 1.652990 1.573648 1.154633 1.636963 1.708668 1.772365 1.782149 1.439484 1.580689 1.606882 1.595881 1.871526 1.685327 1.488660 1.825714 2.095426 2.350556 2.472278 1.843509 2.322342 2.564590 2.186021 2.206884 2.469782 2.029745 2.330037 2.180827 3.011344 1.947263 2.204833 1.787057 2.461775 2.521188 2.050613 2.705024 2.814022 2.826505 2.887706 2.830878 2.796670 2.879998 3.049134 3.059544 2.963159 2.993291 2.866783 3.093638 2.970510 2.526468 2.692850 2.646239 2.606309 2.788781 2.601056 2.653792 2.674609 2.668473 2.721571 2.728838 2.739625 2.651281 2.763683 2.834303 2.925957 2.869950 2.915330 5.101372 5.300751 57.407516 57.420173 57.400536 57.412720 57.389783 57.411942 57.399363 57.367766 57.378107 57.388716 57.392541 105.848150 105.840096 5.766675744223D+02 PT982S 2018-02-15T14:03:26.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.285590 -0.233252 0.021504 -0.436423 -0.441476 0.020706 -0.471566 -0.463257 -0.761796 0.232461 -0.358340 -0.075227 -0.743464 0.194635 0.196385 0.203948 0.203357 0.200095 0.248991 0.216690 0.212725 0.237066 0.213414 0.218185 0.213558 0.217539 0.262351 0.255335 0.233912 0.233793 0.233740 0.00000 -9.91105 -9.90336 -9.89827 -9.89153 -9.89122 -9.88991 -9.88913 -9.87973 -0.99014 -0.91453 -0.75743 -0.73315 -0.69336 -0.66933 -0.65129 -0.60888 -0.55692 -0.54980 -0.51330 -0.49599 -0.48128 -0.45393 -0.42403 -0.40241 -0.39491 -0.38971 -0.38585 -0.37783 -0.37516 -0.36192 -0.35364 -0.34912 -0.33748 -0.33314 -0.32128 -0.31471 -0.30584 -0.29908 -0.28218 -0.27604 -0.26737 -0.26307 -0.23779 -0.23505 -0.21713 -0.07720 0.03432 0.05894 0.08736 0.09549 0.10344 0.10890 0.11463 0.11821 0.12859 0.13185 0.13475 0.13923 0.14282 0.15747 0.15765 0.16841 0.17286 0.17563 0.17901 0.18567 0.19471 0.19917 0.20120 0.20674 0.21781 0.22274 0.23334 0.24314 0.24579 0.24877 0.25599 0.26576 0.27312 0.28649 0.29088 0.29383 0.30745 0.31094 0.32790 0.33148 0.34095 0.34949 0.35703 0.36727 0.36810 0.38649 0.38934 0.40004 0.41370 0.42127 0.44428 0.45733 0.46345 0.46728 0.48670 0.49780 0.50481 0.52039 0.53262 0.54522 0.57107 0.58589 0.64535 0.67049 0.71203 0.74618 0.75437 0.78101 0.81799 0.83740 0.85566 0.86091 0.88187 0.88812 0.92935 0.94137 0.96751 0.97069 0.97743 1.02277 1.03404 1.04582 1.04959 1.06399 1.06602 1.07394 1.11339 1.13836 1.15871 1.17323 1.19061 1.20110 1.22121 1.22799 1.23996 1.30413 1.33978 1.38268 1.41942 1.46610 1.69343 1.80439 22.32901 22.46408 22.49607 22.56198 22.60491 22.61023 22.64550 22.66366 22.68053 22.69606 22.70420 41.54149 41.57212 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79160 -18.74556 -10.01660 -9.94800 -9.92505 -9.91105 -9.90336 -9.89827 -9.89153 -9.89122 -9.88991 -9.88913 -9.87973 -0.99014 -0.91453 -0.75743 -0.73315 -0.69336 -0.66933 -0.65129 -0.60888 -0.55692 -0.54980 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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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13242 0.85924 0.94863 0.92265 0.98151 1.23141 1.19633 0.18038 0.44941 0.39357 1.13252 0.85918 0.97467 0.85353 1.30040 1.03674 1.04102 0.45444 0.35455 0.25687 1.17434 0.81419 0.72445 0.53597 0.85852 0.85316 0.89615 -0.02572 0.01950 0.13603 1.17431 0.81422 0.72245 0.63292 0.86405 0.88394 0.90548 0.10598 0.13284 0.19153 1.17431 0.81421 0.72197 0.64014 0.85498 0.89549 0.90329 0.07589 0.16327 0.18728 1.17448 0.81402 0.74627 0.55295 0.69953 0.90802 0.92453 -0.03715 0.04186 0.13297 1.17427 0.81418 0.72295 0.63813 0.86500 0.89234 0.91197 0.07969 0.17198 0.18886 1.17428 0.81419 0.72406 0.63021 0.87855 0.87568 0.91457 0.10612 0.13831 0.19140 1.17426 0.81430 0.72385 0.71306 0.87704 0.91696 0.90941 0.15549 0.23603 0.22375 1.17464 0.81400 0.80853 0.22230 0.86522 0.75507 0.82577 0.06446 0.14342 0.08350 1.17439 0.81408 0.75717 0.50716 0.89638 0.82281 0.89900 0.04896 0.23637 0.19083 1.17453 0.81413 0.76741 0.48078 0.91493 0.74593 0.88934 -0.01574 0.18326 0.11752 1.17420 0.81437 0.72636 0.71387 0.88795 0.92256 0.91964 0.15553 0.21357 0.20633 0.51577 0.29003 0.51228 0.29499 0.51479 0.28221 0.51444 0.28339 0.51203 0.29230 0.51244 0.25436 0.51159 0.28002 0.51337 0.27477 0.51289 0.25338 0.51136 0.28505 0.51100 0.27413 0.51007 0.28115 0.51103 0.27515 0.51142 0.23181 0.51014 0.23841 0.50460 0.26151 0.51010 0.25830 0.50464 0.26155 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 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.295554 -0.263918 0.013404 -0.427709 -0.430830 0.042521 -0.459385 -0.447368 -0.744138 0.243090 -0.347156 -0.072090 -0.734384 0.194206 0.192730 0.202994 0.202167 0.195669 0.233204 0.208382 0.211860 0.233730 0.203581 0.214876 0.208778 0.213820 0.256769 0.251450 0.233887 0.231602 0.233812 0.00000 9.03923221e-02 2.55511221e-01 -5.86374847e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2298 0.6494 -1.4904 1.6419 -62.5660 -80.3314 -82.1414 1.1338 -3.3376 1.5918 12.4469 -5.3184 -7.1285 1.1338 -3.3376 1.5918 120.1089 22.8632 22.3314 1.2840 8.7946 -3.3163 1.7427 12.3347 7.2123 0.2258 -4549.3889 -435.9534 -265.7212 -76.1691 46.1352 -54.5435 34.9355 36.7180 32.3986 -909.3440 -880.2307 -121.1008 5.3279 21.2107 -8.8091 0 -579.657745 9.57E-9 5.226E-5 9.2539671,-3.9541285,-5.2998387,0.8429657,-2.4814565,1.1834941 C01 [X(C11H18O2)] 0.0903923 0.2555112 -0.5863748 @ 0.000044254 -0.000082229 0.000242129 0.000023067 0.000017473 -0.000025796 0.000036380 0.000009979 -0.000005649 -0.000035082 -0.000005954 0.000005587 -0.000066230 0.000041284 0.000022435 0.000169131 0.000019218 -0.000168681 0.000058946 -0.000029876 -0.000018892 0.000034956 0.000023570 -0.000013483 0.000021002 0.000015147 0.000005052 -0.000261674 0.000037405 -0.000115395 -0.000036149 -0.000004054 0.000012661 0.000036960 -0.000010864 0.000004621 -0.000075747 -0.000056638 0.000051681 -0.000003294 0.000010667 0.000019786 0.000016029 0.000023608 -0.000001040 -0.000016000 0.000005278 -0.000003553 -0.000021555 0.000002931 0.000000566 0.000014793 -0.000009695 0.000003033 -0.000023384 -0.000006580 0.000032720 0.000009394 0.000016578 0.000010877 0.000009311 0.000007060 -0.000005878 -0.000006943 -0.000003782 0.000006661 0.000002033 -0.000016627 0.000016795 -0.000020003 -0.000003249 -0.000005644 -0.000010899 0.000017422 0.000013559 -0.000021850 0.000026976 -0.000007903 0.000017820 -0.000011162 -0.000007850 0.000012090 -0.000005811 -0.000012137 0.000034270 -0.000001850 -0.000008187 0.000024306 -0.000004476 -0.000025978 0.000034067 -0.000021748 -0.000022100 164.11649999999997 AuxInfo=1/0/N:13,9,12,11,4,5,7,8,3,6,10,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,11.3,12.1/rA:31OO1CCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s1s2;s10;s11;s12;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000252941 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:13,9,12,11,4,5,7,8,3,6,10,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,11.3,12.1/rA:31OO1CCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s1s2;s10;s11;s12;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14049.inp" -scrdir="/scratch/" chk=000252941-Freq.chk nprocshared=4 mem=3GB #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 000252941 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000507 0.000112 0.077879 0.022957 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.882437e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 790.6837988989 166 384 166 50 50 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 31 31 31 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 0 164.11649999999997 AuxInfo=1/0/N:13,9,12,11,4,5,7,8,3,6,10,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,11.3,12.1/rA:31OO1CCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s1s2;s10;s11;s12;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344809 0.000000 4.333403 5.544843 0.000000 3.816505 5.187936 1.551532 0.000000 3.855250 4.545754 1.551084 2.540253 0.000000 1.500373 2.790296 2.985099 2.529217 2.533102 0.000000 2.428219 4.190003 2.571832 1.547991 2.979421 1.533927 0.000000 2.488039 3.358243 2.571371 2.978797 1.548492 1.539468 2.550155 0.000000 5.825173 6.819357 1.542953 2.558954 2.557803 4.410155 3.941023 3.940348 0.000000 1.402937 1.258908 5.411136 4.954963 4.635056 2.474984 3.684570 3.239108 6.833098 0.000000 2.360251 2.452356 6.654799 6.148772 5.967054 3.760196 4.727582 4.487068 8.134820 1.481542 0.000000 3.641568 2.944646 7.856857 7.376674 7.033717 4.935745 6.004835 5.575864 9.299145 2.477649 1.362055 0.000000 4.904088 4.449214 9.191580 8.681620 8.429314 6.297527 7.238915 6.932521 10.669227 3.900949 2.546903 1.504747 0.000000 4.450285 5.978900 1.112467 2.165272 2.165094 3.348572 2.803027 2.802521 2.169053 5.647696 6.735146 7.995628 9.236189 0.000000 4.179374 5.103920 2.178878 1.110829 2.818343 2.813962 2.187797 3.394372 2.772180 5.100874 6.395288 7.519043 8.886210 3.081545 0.000000 4.606657 6.170706 2.192774 1.107333 3.505045 3.488059 2.184153 3.983932 2.796738 5.829278 6.908945 8.177503 9.409251 2.499917 1.778609 0.000000 4.660993 5.230252 2.192940 3.505470 1.107319 3.492445 3.984628 2.184240 2.796024 5.358523 6.629404 7.641153 9.006558 2.500300 3.829458 4.354157 0.000000 4.215186 4.419996 2.179947 2.819738 1.110644 2.816941 3.395167 2.187148 2.773105 4.776554 6.212310 7.167591 8.628346 3.082334 2.642751 3.830684 1.778071 0.000000 2.117038 2.423706 3.428446 2.847198 2.834587 1.107754 2.193656 2.176808 4.636109 2.562020 3.983008 4.973428 6.414324 4.063448 2.681457 3.852131 3.835712 2.666851 0.000000 2.611012 4.739487 2.853985 2.188949 3.388417 2.161767 1.107908 2.817737 4.275109 4.004991 4.811433 6.157556 7.263235 2.631850 3.103975 2.510554 4.215237 4.073378 3.093002 0.000000 2.672365 4.344957 3.532639 2.198602 3.980602 2.173269 1.105828 3.503492 4.751195 3.792809 4.691587 5.922985 7.087650 3.817795 2.515318 2.534251 5.029302 4.216558 2.503377 1.782516 0.000000 2.763649 2.862402 3.529989 3.976738 2.196260 2.176795 3.501063 1.105014 4.747696 3.022925 4.271922 5.161770 6.547554 3.817038 4.210981 5.025875 2.533305 2.508965 2.472826 3.818436 4.330719 0.000000 2.668196 3.999234 2.851035 3.384760 2.188806 2.164693 2.814909 1.108260 4.272323 3.586525 4.568487 5.727507 6.949242 2.628334 4.070273 4.211040 2.511144 3.103287 3.080150 2.628793 3.816307 1.788349 0.000000 6.413535 7.318270 2.200654 3.527265 2.809460 5.045926 4.764536 4.258543 1.106094 7.370030 8.661279 9.795777 11.161199 2.523211 3.797610 3.809143 2.592368 3.114922 5.326410 4.977224 5.673495 4.941062 4.477275 0.000000 6.080694 6.757247 2.195530 2.832456 2.829802 4.593183 4.262970 4.261401 1.107408 6.945634 8.329232 9.415880 10.840281 3.099400 2.588822 3.176207 3.173107 2.588092 4.550593 4.834260 4.941386 4.935242 4.831045 1.787087 0.000000 6.398698 7.613877 2.201635 2.811261 3.526942 5.045709 4.260301 4.764938 1.106139 7.516411 8.751844 9.973223 11.298141 2.524971 3.114151 2.593951 3.809342 3.798692 5.331802 4.481072 4.944575 5.671174 4.975394 1.788144 1.787478 0.000000 2.471113 3.373731 6.706167 6.156321 6.217550 3.971352 4.647874 4.728257 8.230234 2.202008 1.095168 2.155128 2.830862 6.632124 6.556653 6.786696 6.880936 6.615221 4.423417 4.505987 4.576878 4.716052 4.591906 8.771644 8.543470 8.742985 0.000000 4.007639 2.604722 7.972743 7.545920 7.007695 5.078681 6.301712 5.642918 9.335275 2.648087 2.106729 1.100681 2.237270 8.237277 7.551868 8.429243 7.590293 6.990142 4.908206 6.610584 6.254454 5.073613 5.966461 9.808059 9.340537 10.086448 3.103134 0.000000 5.573588 4.940588 9.875912 9.244528 9.143424 6.919082 7.814260 7.693404 11.325138 4.521451 3.269635 2.159878 1.107679 9.996085 9.354339 9.949892 9.787555 9.248917 6.905657 7.928965 7.532968 7.318826 7.807222 11.880065 11.421295 11.936524 3.602042 2.598646 0.000000 4.919000 4.982062 9.204309 8.661259 8.583823 6.394487 7.157133 7.062226 10.720361 4.184777 2.708531 2.175340 1.103105 9.135836 8.978974 9.294791 9.169971 8.899855 6.667813 7.033104 6.981873 6.817307 6.934386 11.226031 10.985099 11.269631 2.539112 3.144982 1.793404 0.000000 5.584030 4.946625 9.755955 9.390384 8.875760 6.935384 7.985885 7.370820 11.223666 4.526997 3.271898 2.160496 1.107632 9.772690 9.612643 10.169490 9.342868 9.088287 7.068233 7.979877 7.944677 6.862271 7.345487 11.628282 11.409524 11.911049 3.604711 2.599635 1.772918 1.793742 0.000000 C11H18O2 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 0 164.11649999999997 AuxInfo=1/0/N:13,9,12,11,4,5,7,8,3,6,10,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,11.3,12.1/rA:31OO1CCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s1s2;s10;s11;s12;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7357337 0.2755221 0.2642460 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= 6555 NPrTT= 32712 LenC2= 5894 LenP2D= 19567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.84D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -579.320666252602 -579.303008974142 0.017657278461 -579.497163553604 -0.194154579463 -578.918999923574 0.578163630031 -579.611404825987 -0.692404902414 -579.654326572965 -0.042921746978 -579.657582593599 -0.003256020634 -579.657721040535 -0.000138446936 -579.657759157391 -0.000038116857 -579.657762153804 -0.000002996413 -579.657824706428 -0.000062552624 -579.657824800195 -0.000000093767 -579.657824767213 0.000000032982 -579.657824832489 -0.000000065276 -579.657824840678 -0.000000008189 -579.657824840949 -0.000000000271 -579.657824840953 -0.000000000004 -579.657824840968 -0.000000000015 -579.657824841 18 5.766672327757e+02 -2.931926218864e+03 9.849173623483e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 402653184 MDV= 306479042 LenX= 306479042 LenY= 306451045 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408328. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.04D-15 1.04D-09 XBig12= 2.34D+02 1.12D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.04D-15 1.04D-09 XBig12= 5.61D+01 2.62D+00. 93 vectors produced by pass 2 Test12= 6.04D-15 1.04D-09 XBig12= 1.32D-01 4.25D-02. 93 vectors produced by pass 3 Test12= 6.04D-15 1.04D-09 XBig12= 6.40D-05 7.87D-04. 43 vectors produced by pass 4 Test12= 6.04D-15 1.04D-09 XBig12= 5.07D-09 7.72D-06. 3 vectors produced by pass 5 Test12= 6.04D-15 1.04D-09 XBig12= 3.41D-13 5.89D-08. 1 vectors produced by pass 6 Test12= 6.04D-15 1.04D-09 XBig12= 1.49D-16 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 419 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.822 -3.767 105.078 -0.255 -5.661 94.610 260.318 -16.342 184.126 6.231 -29.651 172.394 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1217.700S 2018-02-15T14:08:38.000+01:00 -18.79160 -18.74556 -10.01660 -9.94801 -9.92506 -9.91106 -9.90336 -9.89828 -9.89154 -9.89122 -9.88992 -9.88914 -9.87973 -0.99014 -0.91452 -0.75744 -0.73315 -0.69337 -0.66933 -0.65130 -0.60888 -0.55692 -0.54980 -0.51330 -0.49599 -0.48128 -0.45393 -0.42404 -0.40241 -0.39492 -0.38971 -0.38585 -0.37783 -0.37516 -0.36192 -0.35364 -0.34912 -0.33748 -0.33315 -0.32128 -0.31471 -0.30584 -0.29908 -0.28218 -0.27604 -0.26737 -0.26307 -0.23779 -0.23505 -0.21713 -0.07720 0.03431 0.05892 0.08736 0.09549 0.10344 0.10890 0.11463 0.11821 0.12858 0.13185 0.13474 0.13923 0.14281 0.15747 0.15766 0.16841 0.17286 0.17563 0.17900 0.18567 0.19470 0.19918 0.20120 0.20674 0.21781 0.22275 0.23333 0.24313 0.24579 0.24877 0.25598 0.26575 0.27312 0.28647 0.29086 0.29380 0.30743 0.31094 0.32789 0.33146 0.34095 0.34949 0.35702 0.36727 0.36809 0.38647 0.38933 0.40001 0.41368 0.42126 0.44428 0.45733 0.46344 0.46726 0.48668 0.49778 0.50479 0.52039 0.53261 0.54522 0.57107 0.58589 0.64535 0.67043 0.71203 0.74617 0.75438 0.78099 0.81797 0.83737 0.85566 0.86089 0.88188 0.88810 0.92934 0.94136 0.96750 0.97066 0.97742 1.02276 1.03404 1.04580 1.04959 1.06399 1.06602 1.07394 1.11339 1.13836 1.15871 1.17323 1.19062 1.20110 1.22120 1.22799 1.23995 1.30413 1.33977 1.38265 1.41942 1.46611 1.69341 1.80440 22.32901 22.46407 22.49607 22.56198 22.60491 22.61022 22.64549 22.66366 22.68053 22.69605 22.70420 41.54149 41.57212 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 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.295510 -0.263900 0.013220 -0.427582 -0.430768 0.042241 -0.459303 -0.447340 -0.744216 0.243065 -0.347152 -0.072110 -0.734360 0.194240 0.192740 0.202971 0.202161 0.195699 0.233254 0.208397 0.211849 0.233740 0.203598 0.214905 0.208809 0.213835 0.256794 0.251436 0.233880 0.231602 0.233805 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.295510 -0.263900 0.207459 -0.031871 -0.032908 0.275495 -0.039057 -0.010002 -0.106667 0.243065 -0.090358 0.179326 -0.035073 0.00000 1.08230861e-01 4.48857185e-01 -4.51776782e-01 1.89822435e+02 -3.76743473e+00 1.05078424e+02 -2.54829062e-01 -5.66125994e+00 9.46103957e+01 -8.6838 -4.8488 0.0004 0.0007 0.0009 13.4755 36.4284 41.6237 55.1108 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 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 36.1056 41.6156 54.9912 107.0875 125.2194 181.5650 196.9161 201.0596 201.7259 217.0999 240.4059 274.1131 288.6743 352.7170 382.7231 407.9492 432.8393 463.3598 472.5007 591.4572 658.7961 700.2100 763.7457 785.0096 837.6959 843.5512 882.7637 889.2474 915.7035 919.9642 962.5990 964.5928 989.8262 991.4667 1014.4925 1031.5039 1053.0234 1058.2589 1091.1124 1097.9397 1112.5751 1155.5699 1156.9766 1183.2103 1221.9184 1243.6858 1249.6237 1288.2362 1294.2147 1297.6161 1299.2974 1308.6169 1313.2567 1337.9293 1347.9555 1350.3525 1366.5731 1384.5934 1393.2884 1457.0645 1457.4650 1461.9661 1464.5703 1468.2695 1474.3286 1476.2926 1477.5218 1610.9660 1670.0063 2943.4347 2959.3594 2964.4186 2968.9249 2970.1104 2984.5918 2987.2209 3009.3609 3025.6474 3032.3553 3042.8037 3053.2617 3059.5337 3062.6402 3066.6031 3085.2379 3108.8403 3150.9115 3.5766 4.1087 3.6670 2.0787 2.2861 2.9437 1.9484 1.5370 1.6717 1.4095 3.5385 3.0320 3.0126 4.1705 3.6016 1.7144 2.9567 3.2598 2.7624 2.9924 3.4470 6.3912 2.6050 1.4573 2.0082 1.8870 2.0497 2.2993 2.1153 1.4310 1.3061 2.5885 3.6609 1.0911 1.6209 2.4119 1.5970 1.0562 2.2788 2.1326 2.3733 2.6885 2.5832 1.9571 1.3465 1.2704 1.4088 1.3857 1.2764 1.4049 1.2804 1.3783 1.2825 1.4691 1.7004 1.5417 1.5202 1.2212 1.2317 1.0475 1.0850 1.0890 1.0704 1.0839 1.0577 1.0764 1.0698 11.2599 5.8259 1.0805 1.0628 1.0486 1.0516 1.0373 1.0627 1.0645 1.0832 1.0975 1.0977 1.0958 1.1017 1.0999 1.1010 1.0992 1.0965 1.0938 1.0922 0.0027 0.0042 0.0065 0.0140 0.0211 0.0572 0.0445 0.0366 0.0401 0.0391 0.1205 0.1342 0.1479 0.3057 0.3108 0.1681 0.3264 0.4124 0.3634 0.6168 0.8814 1.8462 0.8953 0.5291 0.8303 0.7911 0.9411 1.0713 1.0450 0.7136 0.7131 1.4190 2.1133 0.6319 0.9829 1.5120 1.0433 0.6969 1.5985 1.5147 1.7308 2.1152 2.0373 1.6143 1.1845 1.1578 1.2962 1.3549 1.2596 1.3938 1.2735 1.3907 1.3032 1.5494 1.8203 1.6563 1.6727 1.3794 1.4088 1.3103 1.3580 1.3714 1.3527 1.3768 1.3546 1.3822 1.3760 17.2170 9.5731 5.5154 5.4842 5.4294 5.4612 5.3912 5.5776 5.5967 5.7796 5.9195 5.9468 5.9774 6.0511 6.0660 6.0847 6.0905 6.1495 6.2284 6.3887 0.2640 2.3336 1.3336 1.1772 0.8180 2.0735 1.1817 0.1069 0.5567 0.0056 0.9244 3.2289 3.2284 6.1050 3.0332 0.2150 4.4608 0.2676 0.2794 0.3268 11.1129 4.0536 0.9388 0.3840 1.4517 2.0956 5.3533 4.6915 3.8609 5.7899 3.2142 6.8904 271.8927 65.1269 18.5428 5.7080 0.2263 0.1856 58.3251 100.2662 4.2369 139.9897 87.0749 0.6072 0.8431 0.4829 3.4674 86.7223 0.0346 2.7015 10.6643 36.1880 2.9977 0.6892 1.7646 0.6694 5.4946 10.1929 13.6764 16.5137 0.8322 11.5245 43.1728 11.6783 20.2384 5.0487 6.0930 157.3984 113.5491 6.0725 27.2324 12.6572 102.8289 15.1050 9.8100 17.4276 17.1711 57.9048 33.0189 17.8529 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