Gaussian 09 GINC-KIMIK2026 CBGUSER 000287032 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 369.12822239999986 0 1 AuxInfo=1/0/N:22,23,20,21,17,24,18,14,25,15,16,19,1,2,3,4,5,6,7,12,13,10,11,8,9/E:(1,2)(3,4)(13,14)(15,16)(17,18,19)(24,25)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,23.1,24.1,25.1/rA:34FFFFFFFO1O1OO1NNCCCCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s8s9;s12;s1s2s14;s3s4s15;s13s14;s12;s5s6s7s16;s18;s18;s20;s21;s22s23;s10s11s24;s14;s17;s17;s12;s20;s21;s22;s23;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26892.inp" -scrdir="/scratch/" chk=000287032.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287032 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 19 19 19 19 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 5 6 7 8 9 10 10 11 12 12 12 13 14 14 14 15 16 17 17 18 18 20 20 21 21 22 22 23 23 24 15 15 16 16 19 19 19 13 13 25 34 25 14 18 29 17 15 17 26 16 19 27 28 20 21 22 30 23 31 24 32 24 33 25 1.354 1.355 1.3521 1.3525 1.3396 1.3358 1.3373 1.215 1.2102 1.3833 0.9947 1.211 1.4726 1.4193 1.0215 1.5231 1.5666 1.5398 1.1389 1.5693 1.564 1.1112 1.1178 1.4111 1.4136 1.3898 1.093 1.3906 1.0876 1.4077 1.096 1.4061 1.0955 1.4693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 14 14 18 8 8 9 12 12 12 15 15 17 1 1 1 2 2 14 3 3 3 4 4 15 13 13 13 14 14 27 12 12 20 5 5 5 6 6 7 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 10 10 11 10 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 34 18 29 29 9 17 17 15 17 26 17 26 26 2 14 16 14 16 16 4 15 19 15 19 19 14 27 28 27 28 28 20 21 21 6 7 16 7 16 16 22 30 30 23 31 31 24 32 32 24 33 33 23 25 25 11 24 24 111.942 120.7049 115.6992 116.605 126.8998 116.9399 116.1436 111.6493 107.9872 108.6169 111.6747 108.4756 108.3435 101.7546 109.3888 107.2687 110.6897 107.9625 118.4354 101.9142 109.4004 108.4678 110.4167 108.8197 116.7726 110.0901 107.3865 108.528 113.2921 111.9454 105.3327 121.1828 118.2057 120.4739 104.7575 104.9256 113.3777 105.0402 113.9155 113.8663 119.4934 120.6048 119.864 119.3968 120.8439 119.7589 120.3001 120.3296 119.3699 120.3419 120.3333 119.3241 119.9907 118.4703 121.5388 118.7737 111.6532 129.573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 18 18 18 29 29 29 14 14 29 29 8 8 8 9 9 9 12 12 12 17 17 17 26 26 26 12 12 12 15 15 15 26 26 26 1 1 1 2 2 2 14 14 14 3 3 3 4 4 4 15 15 15 12 12 21 21 12 12 20 20 18 18 30 30 18 18 31 31 20 20 32 32 21 21 33 33 22 22 23 23 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 14 14 14 14 14 14 18 18 18 18 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 11 24 15 17 26 15 17 26 20 21 20 21 14 27 28 14 27 28 1 2 16 1 2 16 1 2 16 13 27 28 13 27 28 13 27 28 3 4 19 3 4 19 3 4 19 5 6 7 5 6 7 5 6 7 22 30 22 30 23 31 23 31 24 32 24 32 24 33 24 33 23 25 23 25 22 25 22 25 10 11 10 11 -0.1775 179.92 -102.8823 133.9799 16.6878 46.8678 -76.27 166.4379 -28.7727 155.4733 -178.2621 5.9839 -35.087 88.6734 -157.9252 146.2932 -89.9464 23.4551 46.9342 -64.3978 170.1948 167.9497 56.6177 -68.7897 -72.7193 175.9487 50.5414 -75.9227 163.8212 44.885 160.955 40.6989 -78.2374 41.5458 -78.7103 162.3535 -47.2624 -158.6473 76.3687 61.7062 -49.6787 -174.6626 -171.5729 77.0422 -47.9417 -160.4196 -40.7319 79.7066 -50.3128 69.3748 -170.1866 75.4726 -164.8398 -44.4012 -175.8643 1.8974 -0.206 177.5556 175.8322 -3.957 0.0469 -179.7423 -0.0796 179.7051 -177.858 1.9266 0.3978 -179.9208 -179.8107 -0.1293 0.5221 -179.6621 -179.2646 0.5512 -0.6838 179.5062 179.6316 -0.1784 -179.0811 1.0298 0.7317 -179.1574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 204 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 34 34 34 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= 14196 NPrTT= 75243 LenC2= 11561 LenP2D= 36567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.49D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00217 0.00251 0.00315 0.00553 0.00720 0.01171 0.01190 0.01427 0.01744 0.01873 0.01912 0.01951 0.02036 0.02042 0.02087 0.02109 0.02132 0.02136 0.04190 0.04215 0.04366 0.04694 0.04892 0.04983 0.05614 0.05949 0.06459 0.06797 0.07190 0.08301 0.08467 0.09119 0.12462 0.13771 0.15238 0.15454 0.15959 0.15981 0.15997 0.16002 0.16020 0.17157 0.19343 0.20225 0.20519 0.21344 0.21982 0.22897 0.23059 0.23216 0.23460 0.23592 0.24071 0.24993 0.24998 0.25005 0.25049 0.25198 0.25279 0.26251 0.26634 0.27699 0.28516 0.29547 0.29789 0.31252 0.31923 0.32756 0.33435 0.34128 0.34212 0.34543 0.35076 0.35498 0.35870 0.40677 0.41462 0.42106 0.43529 0.44072 0.44216 0.44667 0.45665 0.46611 0.47602 0.48485 0.48875 0.53940 0.54200 0.54756 0.56983 0.57253 0.85270 0.96376 0.99517 RFO step: Lambda=-1.56884539D-07. 1 2 0.00086310 0.00000042 0.00000039 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.68503 2.71937 2.66404 2.69278 2.67382 2.62991 2.63632 2.43033 2.41932 2.66254 1.87901 2.37491 2.74811 2.67014 1.93338 2.89160 2.95175 2.91957 2.08043 2.96591 2.96316 2.08301 2.07894 2.69067 2.69184 2.65251 2.06767 2.65101 2.07296 2.68248 2.06903 2.68317 2.06599 2.79509 1.89079 2.18554 2.01932 2.02694 2.19256 2.04617 2.04390 1.90154 1.94001 1.90371 1.94095 1.88663 1.88991 1.85723 1.89891 1.85719 1.88312 1.83927 2.11310 1.87382 1.90487 1.87812 1.90004 1.86531 2.03537 1.90130 1.84444 1.85784 1.97268 1.96843 1.91136 2.13803 2.06400 2.08038 1.88658 1.88534 1.91040 1.89923 1.92855 1.95209 2.09181 2.11235 2.07815 2.10425 2.08778 2.09109 2.11189 2.10294 2.06823 2.09967 2.10259 2.08086 2.07816 2.06976 2.13524 2.11565 1.96545 2.20209 0.00046 -3.14118 -1.82734 2.31105 0.22845 0.96073 -1.18407 3.01652 -0.44408 2.73995 3.05240 -0.04675 -0.73227 1.39220 -2.85948 2.44334 -1.71537 0.31613 0.93281 -1.07534 3.09020 3.07705 1.06889 -1.04875 -1.13374 3.14129 1.02364 -1.12971 3.10890 0.92896 3.03153 0.98695 -1.19298 0.96111 -1.08347 3.01978 -0.93521 -2.97545 1.19669 1.03241 -1.00783 -3.11888 -3.11210 1.13085 -0.98020 -3.04578 -0.97009 1.14860 -1.03775 1.03794 -3.12656 1.09159 -3.11591 -0.99722 -3.11849 -0.02206 -0.01971 3.07672 3.10976 -0.04404 0.00917 3.13855 0.01306 3.13738 -3.08426 0.04006 0.00824 3.13731 -3.12112 0.00795 0.00433 3.13984 -3.12032 0.01519 -0.01500 3.13291 3.13896 0.00369 -3.12992 0.01162 0.00538 -3.13626 0.00008 -0.00003 0.00002 -0.00008 0.00002 0.00008 -0.00001 0.00018 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00007 0.00001 0.00004 -0.00005 -0.00006 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00003 -0.00005 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00004 -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 0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00001 0.00002 -0.00003 0.00007 0.00010 -0.00005 0.00010 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00004 -0.00003 0.00002 0.00003 -0.00013 -0.00012 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00005 0.00000 0.00000 -0.00002 0.00005 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00004 0.00001 -0.00004 0.00003 -0.00010 0.00002 0.00001 0.00005 -0.00001 0.00000 -0.00010 0.00000 0.00000 0.00003 0.00004 0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00006 0.00008 0.00000 0.00000 0.00001 -0.00009 -0.00002 0.00004 -0.00003 -0.00002 0.00011 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00007 0.00001 0.00006 0.00027 -0.00031 -0.00032 -0.00035 -0.00036 -0.00020 -0.00024 -0.00024 0.00001 0.00003 -0.00009 -0.00008 -0.00040 -0.00041 -0.00033 -0.00081 -0.00082 -0.00075 0.00003 0.00010 0.00007 0.00005 0.00013 0.00009 0.00007 0.00014 0.00011 0.00064 0.00068 0.00062 0.00059 0.00062 0.00056 0.00061 0.00065 0.00058 -0.00037 -0.00026 -0.00036 -0.00048 -0.00037 -0.00046 -0.00041 -0.00030 -0.00040 -0.00013 -0.00023 -0.00021 -0.00023 -0.00033 -0.00030 -0.00014 -0.00025 -0.00022 0.00001 -0.00005 0.00000 -0.00006 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00005 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00029 -0.00032 0.00029 -0.00033 0.00020 -0.00008 0.00010 -0.00015 0.00007 0.00024 -0.00008 0.00022 0.00002 -0.00001 0.00000 0.00003 0.00006 0.00000 0.00001 -0.00004 -0.00023 0.00002 0.00007 -0.00015 -0.00020 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00010 -0.00008 -0.00010 -0.00004 -0.00002 0.00005 -0.00014 0.00011 -0.00008 0.00006 0.00003 -0.00011 -0.00011 0.00022 -0.00012 -0.00006 0.00003 0.00011 0.00023 -0.00018 -0.00008 0.00004 0.00001 0.00005 0.00005 -0.00007 -0.00022 -0.00011 0.00001 0.00009 0.00004 0.00017 -0.00001 -0.00001 0.00003 -0.00009 -0.00005 0.00000 -0.00007 -0.00001 0.00021 -0.00002 -0.00004 0.00006 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00004 -0.00010 0.00005 0.00005 -0.00024 0.00024 0.00027 0.00043 0.00010 -0.00027 -0.00011 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0.00005 -0.00001 -0.00010 -0.00015 0.00025 -0.00022 -0.00003 0.00004 0.00016 0.00022 -0.00018 -0.00019 0.00004 0.00000 0.00009 0.00009 -0.00005 -0.00022 -0.00014 0.00002 0.00009 -0.00002 0.00025 -0.00001 -0.00002 0.00004 -0.00018 -0.00007 0.00005 -0.00010 -0.00003 0.00032 -0.00002 -0.00005 0.00007 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00005 -0.00007 -0.00017 0.00006 0.00012 0.00003 -0.00007 -0.00004 0.00007 -0.00026 -0.00046 -0.00035 -0.00068 -0.00042 -0.00070 0.00002 -0.00026 -0.00106 -0.00115 -0.00093 -0.00189 -0.00198 -0.00176 0.00068 0.00087 0.00056 0.00065 0.00084 0.00053 0.00080 0.00099 0.00068 -0.00020 0.00006 -0.00033 -0.00012 0.00015 -0.00025 -0.00003 0.00024 -0.00016 0.00043 0.00059 0.00043 0.00030 0.00045 0.00030 0.00059 0.00074 0.00059 -0.00089 -0.00111 -0.00104 -0.00106 -0.00127 -0.00120 -0.00091 -0.00113 -0.00105 -0.00035 -0.00046 -0.00007 -0.00018 0.00029 0.00021 0.00002 -0.00006 0.00004 0.00007 0.00015 0.00017 0.00006 -0.00004 0.00014 0.00004 0.00004 0.00004 0.00002 0.00002 -0.00009 -0.00010 0.00001 0.00001 -0.00003 -0.00014 -0.00003 -0.00014 2.68531 2.71928 2.66416 2.69259 2.67395 2.63025 2.63619 2.43066 2.41935 2.66251 1.87902 2.37495 2.74818 2.67012 1.93337 2.89160 2.95149 2.91962 2.08054 2.96562 2.96285 2.08302 2.07897 2.69063 2.69183 2.65249 2.06766 2.65098 2.07293 2.68245 2.06904 2.68317 2.06598 2.79494 1.89071 2.18545 2.01926 2.02697 2.19261 2.04603 2.04400 1.90150 1.94006 1.90370 1.94085 1.88647 1.89016 1.85702 1.89887 1.85722 1.88328 1.83949 2.11292 1.87363 1.90491 1.87813 1.90012 1.86540 2.03533 1.90108 1.84430 1.85786 1.97277 1.96842 1.91161 2.13802 2.06399 2.08042 1.88640 1.88527 1.91045 1.89914 1.92852 1.95241 2.09179 2.11230 2.07823 2.10422 2.08779 2.09110 2.11189 2.10293 2.06824 2.09966 2.10258 2.08088 2.07818 2.06981 2.13518 2.11548 1.96550 2.20221 0.00049 -3.14125 -1.82739 2.31112 0.22820 0.96026 -1.18442 3.01585 -0.44450 2.73925 3.05242 -0.04701 -0.73333 1.39105 -2.86041 2.44145 -1.71735 0.31438 0.93349 -1.07447 3.09075 3.07770 1.06973 -1.04823 -1.13294 -3.14091 1.02432 -1.12991 3.10896 0.92863 3.03141 0.98710 -1.19323 0.96108 -1.08324 3.01962 -0.93478 -2.97486 1.19712 1.03271 -1.00737 -3.11858 -3.11152 1.13159 -0.97962 -3.04667 -0.97120 1.14757 -1.03881 1.03666 -3.12776 1.09067 -3.11704 -0.99827 -3.11884 -0.02252 -0.01978 3.07654 3.11005 -0.04383 0.00919 3.13849 0.01310 3.13744 -3.08411 0.04024 0.00831 3.13727 -3.12097 0.00799 0.00437 3.13989 -3.12031 0.01521 -0.01510 3.13281 3.13897 0.00369 -3.12995 0.01149 0.00536 -3.13640 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000022 0.003997 0.000863 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.117810e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 5 6 7 8 9 10 10 11 12 12 12 13 14 14 14 15 16 17 17 18 18 20 20 21 21 22 22 23 23 24 15 15 16 16 19 19 19 13 13 25 34 25 14 18 29 17 15 17 26 16 19 27 28 20 21 22 30 23 31 24 32 24 33 25 1.4209 1.439 1.4097 1.425 1.4149 1.3917 1.3951 1.2861 1.2802 1.409 0.9943 1.2567 1.4542 1.413 1.0231 1.5302 1.562 1.545 1.1009 1.5695 1.568 1.1023 1.1001 1.4238 1.4245 1.4036 1.0942 1.4029 1.097 1.4195 1.0949 1.4199 1.0933 1.4791 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 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 25 14 14 18 8 8 9 12 12 12 15 15 17 1 1 1 2 2 14 3 3 3 4 4 15 13 13 13 14 14 27 12 12 20 5 5 5 6 6 7 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 10 10 11 10 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 34 18 29 29 9 17 17 15 17 26 17 26 26 2 14 16 14 16 16 4 15 19 15 19 19 14 27 28 27 28 28 20 21 21 6 7 16 7 16 16 22 30 30 23 31 31 24 32 32 24 33 33 23 25 25 11 24 24 108.3343 125.2224 115.6987 116.1352 125.6243 117.2368 117.1066 108.9502 111.1547 109.0744 111.2081 108.0957 108.284 106.4116 108.7994 106.409 107.8948 105.3823 121.0718 107.3617 109.141 107.6084 108.8642 106.8744 116.6184 108.9367 105.6785 106.4466 113.0263 112.7829 109.5128 122.5002 118.2588 119.1971 108.093 108.022 109.4579 108.8181 110.4979 111.8467 119.8519 121.029 119.0694 120.5645 119.6211 119.8107 121.0025 120.4895 118.5008 120.3022 120.4696 119.2244 119.07 118.5887 122.3403 121.2178 112.6117 126.1705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 18 18 18 29 29 29 14 14 29 29 8 8 8 9 9 9 12 12 12 17 17 17 26 26 26 12 12 12 15 15 15 26 26 26 1 1 1 2 2 2 14 14 14 3 3 3 4 4 4 15 15 15 12 12 21 21 12 12 20 20 18 18 30 30 18 18 31 31 20 20 32 32 21 21 33 33 22 22 23 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 25 25 14 14 14 14 14 14 18 18 18 18 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 11 24 15 17 26 15 17 26 20 21 20 21 14 27 28 14 27 28 1 2 16 1 2 16 1 2 16 13 27 28 13 27 28 13 27 28 3 4 19 3 4 19 3 4 19 5 6 7 5 6 7 5 6 7 22 30 22 30 23 31 23 31 24 32 24 32 24 33 24 33 23 25 23 25 22 25 22 25 10 11 10 0.0263 -179.9764 -104.699 132.4134 13.0895 55.0455 -67.8421 172.834 -25.4442 156.9873 174.8898 -2.6787 -41.9559 79.7672 -163.8361 139.9931 -98.2837 18.113 53.4462 -61.6125 177.0553 176.3018 61.243 -60.0892 -64.9587 -180.0175 58.6503 -64.7277 178.1266 53.2257 173.6938 56.5481 -68.3529 55.0674 -62.0783 173.0207 -53.5837 -170.4805 68.5651 59.1526 -57.7442 -178.6985 -178.3103 64.7929 -56.1615 -174.5102 -55.582 65.8101 -59.4588 59.4693 -179.1385 62.5433 -178.5285 -57.1364 -178.6761 -1.2637 -1.1296 176.2829 178.1762 -2.5232 0.5253 179.8259 0.7482 179.7585 -176.715 2.2954 0.4724 179.7548 -178.8268 0.4556 0.2482 179.8998 -178.7814 0.8702 -0.8596 179.5025 179.8491 0.2112 -179.3311 0.6661 0.3085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 369.12822239999986 AuxInfo=1/0/N:22,23,20,21,17,24,18,14,25,15,16,19,1,2,3,4,5,6,7,12,13,10,11,8,9/E:(1,2)(3,4)(13,14)(15,16)(17,18,19)(24,25)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,23.1,24.1,25.1/rA:34FFFFFFFO1O1OO1NNCCCCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s8s9;s12;s1s2s14;s3s4s15;s13s14;s12;s5s6s7s16;s18;s18;s20;s21;s22s23;s10s11s24;s14;s17;s17;s12;s20;s21;s22;s23;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.101622 0.000000 2.630287 2.768620 0.000000 3.507078 2.683344 2.100614 0.000000 3.982857 4.363935 3.535301 2.747827 0.000000 4.212458 4.798407 2.680046 2.913647 2.119090 0.000000 2.934576 4.271384 2.999643 3.560661 2.122683 2.121263 0.000000 4.972329 4.968060 5.963660 4.766879 3.464953 5.536410 4.603060 0.000000 5.909336 5.138020 6.796106 5.241774 4.961688 6.906124 6.281143 2.169452 0.000000 7.384391 8.783957 9.900648 10.398400 9.342530 10.345422 8.237398 7.935796 9.028951 0.000000 7.468253 9.017681 9.719811 10.090617 8.492754 9.573683 7.493640 7.214124 8.691942 2.234486 0.000000 2.769016 2.946431 4.882882 4.574549 4.567173 5.869276 4.432558 3.330341 3.848399 6.339111 6.508544 0.000000 4.891587 4.399977 5.816510 4.418392 3.870576 5.829347 5.084276 1.214985 1.210218 8.403645 7.968176 3.061430 0.000000 2.386588 2.406272 3.826503 3.238686 3.180067 4.539852 3.393951 2.733888 3.545330 7.420857 7.251499 1.472565 2.510432 0.000000 1.353987 1.354998 2.387612 2.402666 3.234866 3.829658 2.986189 4.144563 4.861969 8.140725 8.094534 2.514910 3.883395 1.566584 0.000000 2.357446 2.368611 1.352137 1.352489 2.429669 2.433960 2.434510 4.628925 5.515735 9.328499 9.022294 3.957659 4.503861 2.694106 1.569314 0.000000 3.732925 2.914024 4.520291 3.188883 3.458898 5.068907 4.442731 2.339433 2.325720 8.548005 8.340127 2.437203 1.523131 1.539833 2.570438 3.291240 0.000000 3.270190 4.129199 5.670257 5.656171 5.112403 6.387786 4.598551 3.756333 4.689616 4.964085 5.106934 1.419310 3.877600 2.513422 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0.81394 0.75377 0.58025 0.91460 0.76657 0.93290 0.07744 0.20812 0.17286 1.17439 0.81399 0.75643 0.55274 0.94373 0.76073 0.90938 0.09993 0.18107 0.11231 1.17426 0.81399 0.75246 0.42162 0.89153 0.84159 0.91416 -0.05071 0.17122 -0.18576 1.17455 0.81384 0.80827 0.18221 0.88947 0.77325 0.82273 0.13684 0.16289 0.12448 0.49065 0.22792 0.50309 0.21644 0.49875 0.22473 0.49642 0.20507 0.51556 0.23880 0.51798 0.24739 0.50999 0.21888 0.51004 0.21020 0.47065 0.14653 -1.6675 -1.1382 3.6394 4.1619 -139.5320 -151.9491 -148.4381 0.3079 10.8006 -9.0611 7.1077 -5.3093 -1.7984 0.3079 10.8006 -9.0611 75.8276 55.3398 27.1710 0.7997 -13.3317 47.3433 -9.7635 -0.3114 34.0420 18.0162 -7178.6400 -2253.7213 -1416.8351 240.8148 542.4712 79.1913 -179.8940 293.3406 -134.5368 -1757.8451 -1782.5376 -603.4184 51.8670 62.7877 -14.5174 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 0 369.12822239999986 AuxInfo=1/0/N:22,23,20,21,17,24,18,14,25,15,16,19,1,2,3,4,5,6,7,12,13,10,11,8,9/E:(1,2)(3,4)(13,14)(15,16)(17,18,19)(24,25)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,23.1,24.1,25.1/rA:34FFFFFFFO1O1OO1NNCCCCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s8s9;s12;s1s2s14;s3s4s15;s13s14;s12;s5s6s7s16;s18;s18;s20;s21;s22s23;s10s11s24;s14;s17;s17;s12;s20;s21;s22;s23;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.290200 0.000000 2.719612 2.761987 0.000000 3.635074 2.750224 2.284024 0.000000 3.745402 4.340382 3.637930 2.794207 0.000000 4.307470 4.824555 2.772041 2.801549 2.271976 0.000000 2.837744 4.368280 2.893916 3.649828 2.273688 2.266182 0.000000 5.064433 5.064818 6.302671 4.915656 3.795622 5.993587 5.408562 0.000000 5.977189 5.061802 6.901428 5.175993 5.231648 7.103444 6.911311 2.282781 0.000000 7.436678 8.754492 10.149959 10.563426 9.495411 11.022670 8.943177 7.979724 9.073211 0.000000 7.442058 9.012569 10.021485 10.272176 8.641381 10.298809 8.232428 7.243936 8.796426 2.323804 0.000000 2.776341 2.847596 4.870797 4.471651 4.425100 5.975501 4.781341 3.266751 3.789751 6.428671 6.540242 0.000000 4.928817 4.364690 5.948833 4.369147 4.053982 6.026057 5.679743 1.286078 1.280246 8.470989 8.048769 2.973947 0.000000 2.426748 2.427342 3.896078 3.180659 3.056586 4.634098 3.754092 2.796946 3.580951 7.560980 7.343390 1.454238 2.502546 0.000000 1.420859 1.439028 2.429336 2.437213 3.089361 3.864562 3.075702 4.269960 4.890676 8.233933 8.160880 2.455603 3.898664 1.562000 0.000000 2.396262 2.394221 1.409747 1.424956 2.436983 2.433897 2.456232 4.927295 5.630720 9.568253 9.277863 3.934717 4.619331 2.726479 1.569491 0.000000 3.794797 2.936217 4.510466 2.983455 3.356102 4.972642 4.744162 2.407638 2.401180 8.710028 8.460298 2.474548 1.530168 1.544971 2.563746 3.246702 0.000000 3.281421 4.056739 5.776237 5.654682 5.064369 6.711430 5.128889 3.689401 4.638662 5.060829 5.144242 1.412976 3.814935 2.545884 3.476904 4.906970 3.693559 0.000000 3.094124 3.849902 2.404902 2.405497 1.414922 1.391689 1.395082 4.903375 6.125698 9.684484 9.031140 4.636420 4.971694 3.337921 2.669710 1.568039 3.920632 5.322054 0.000000 3.868759 5.035945 6.271280 6.087683 4.805124 6.647753 4.938685 3.396770 4.953989 4.860285 4.312340 2.487123 3.993365 3.062295 4.116537 5.287946 4.168375 1.423843 5.283052 0.000000 4.011489 4.719105 6.620735 6.752488 6.408748 7.893167 6.206889 4.989609 5.633688 4.185064 4.887610 2.435456 5.009019 3.780433 4.445512 5.958380 4.874231 1.424458 6.513803 2.456663 0.000000 4.912045 6.293580 7.428490 7.432460 5.969728 7.752359 5.859417 4.546391 6.134523 3.711858 2.909368 3.755962 5.264196 4.451764 5.393181 6.541711 5.561806 2.446870 6.417794 1.403647 2.817621 0.000000 5.035469 6.050312 7.733251 7.989105 7.323487 8.846977 6.967524 5.828428 6.690282 2.782220 3.712831 3.727122 6.066995 4.976130 5.654662 7.099803 6.108360 2.455484 7.467510 2.832635 1.402856 2.447374 0.000000 5.428582 6.742545 8.101655 8.298846 7.145484 8.793048 6.820980 5.658806 6.924769 2.403208 2.441579 4.255563 6.190725 5.260732 6.065171 7.363326 6.411591 2.843635 7.434742 2.457192 2.448283 1.419509 1.419874 0.000000 6.747188 8.183992 9.415933 9.707494 8.381496 10.002542 7.942157 6.907802 8.244305 1.408956 1.256750 5.734377 7.543232 6.706166 7.478840 8.722570 7.851631 4.322103 8.679145 3.792557 3.817843 2.492414 2.539821 1.479098 0.000000 2.700179 3.367603 4.211852 3.569525 2.468732 4.355726 3.257093 2.445739 3.917683 7.365035 6.824621 2.091227 2.674382 1.100919 2.172584 2.967183 2.160136 2.643244 3.021224 2.604883 4.027416 3.951139 5.006357 4.988120 6.353288 0.000000 4.152206 3.307606 4.240139 2.332269 2.789422 4.265277 4.498054 2.800509 2.930585 9.614403 9.204670 3.445787 2.113776 2.221311 2.824661 2.927870 1.102281 4.615205 3.432724 4.916470 5.860314 6.304409 7.064421 7.268603 8.683340 2.553071 0.000000 4.172112 2.720715 4.758723 3.251935 4.310857 5.652041 5.532294 3.262590 2.450886 9.056917 9.059696 2.729490 2.122476 2.216660 2.913962 3.691501 1.100130 4.079374 4.674906 4.834950 5.033166 6.201902 6.357929 6.872190 8.335916 3.097089 1.798723 0.000000 3.048744 2.535880 4.977671 4.649838 5.144005 6.473832 5.414245 4.039034 4.038158 6.737860 7.161044 1.023101 3.475596 2.109954 2.693803 4.221881 2.820148 2.077690 5.196826 3.375325 2.560719 4.522709 3.958889 4.772054 6.234019 2.988814 3.820810 2.664177 0.000000 3.959592 5.069876 6.029257 5.607622 3.986113 5.991144 4.456015 2.654646 4.565207 5.825338 4.958548 2.758874 3.478339 2.811651 3.974747 4.905131 3.750256 2.197875 4.680800 1.094165 3.456762 2.158666 3.925580 3.439210 4.650367 2.042779 4.321225 4.602844 3.763974 0.000000 4.144815 4.445010 6.602663 6.787046 6.885925 8.205884 6.659079 5.555268 5.813106 4.824748 5.847837 2.652071 5.328351 4.050740 4.512892 6.072261 5.025343 2.185647 6.863844 3.450633 1.096962 3.914532 2.168269 3.441216 4.704859 4.552102 6.042957 4.951533 2.331084 4.367355 0.000000 5.633588 7.131223 8.013468 7.975612 6.173351 7.995344 6.106254 4.842613 6.658697 4.055406 2.576845 4.655577 5.759060 5.140664 6.100872 7.086483 6.180960 3.444292 6.731734 2.174516 3.912285 1.094886 3.432224 2.167261 2.671077 4.454035 6.810358 6.931153 5.498937 2.491116 5.009214 0.000000 5.807177 6.734260 8.491417 8.863433 8.352417 9.787095 7.886844 6.852208 7.545171 2.418068 4.016784 4.606009 7.015218 5.920761 6.492324 7.965740 7.027139 3.448871 8.418378 3.925865 2.172254 3.435764 1.093275 2.174182 2.760752 6.037522 8.013613 7.169230 4.657655 5.018649 2.502604 4.329309 0.000000 8.326964 9.718928 11.027709 11.472770 10.285332 11.810320 9.692845 8.781391 9.941782 0.994331 2.376707 7.386076 9.340662 8.480880 9.157007 10.453578 9.630593 6.002983 10.492437 5.688607 5.174464 4.443354 3.772039 3.252493 1.963474 8.224978 10.514821 10.009839 7.722986 6.595544 5.815865 4.593041 3.383017 0.000000 0.3276637 0.1119240 0.1020739 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= 256 256 256 256 256 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 14196 NPrTT= 75243 LenC2= 11435 LenP2D= 36060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.88D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 256 256 256 256 256 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1569.62577454579 -1568.87913668070 0.746637865091 -1567.38278678526 1.496349895442 -1569.87771859108 -2.494931805828 -1570.03345589190 -0.155737300816 -1570.02819355472 0.005262337177 -1570.16429556841 -0.136102013690 -1570.17289879222 -0.008603223804 -1570.17474970271 -0.001850910493 -1570.17506052834 -0.000310825627 -1570.17508244513 -0.000021916794 -1570.17509189024 -0.000009445112 -1570.17510099456 -0.000009104313 -1570.17514911651 -0.000048121956 -1570.17514864673 0.000000469782 -1570.17514967201 -0.000001025279 -1570.17514988735 -0.000000215342 -1570.17515001151 -0.000000124155 -1570.17515005569 -0.000000044186 -1570.17515005793 -0.000000002235 -1570.17515005796 -0.000000000033 -1570.17515005807 -0.000000000106 -1570.17515006 22 1.565620140318e+03 -8.631265927773e+03 3.030379331320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644807. IVT= 237306 IEndB= 237306 NGot= 939524096 MDV= 289611710 LenX= 289611710 LenY= 289539445 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.56056807e-01 -4.47791376e-01 1.43184766e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 9 9 9 9 9 9 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.042222461 0.046201859 0.007260581 -0.030359561 -0.041915065 0.041453483 0.001421248 0.045438446 0.037224351 -0.039931633 -0.046751987 -0.018923460 -0.004239277 -0.058022853 -0.041080734 -0.052539655 0.037649042 0.007684545 0.063316067 0.025623642 0.013752207 0.038621572 0.059470994 -0.068606953 -0.010638155 -0.099173012 -0.007920603 0.015255962 -0.007681490 0.026567540 0.005783696 0.028520759 -0.066673590 -0.004757920 0.016510421 -0.007660091 -0.025055343 0.031505856 0.066689186 0.003045854 -0.002468425 -0.012855097 0.002819402 -0.005578062 -0.047510363 0.025038833 0.001188147 -0.014550829 -0.017846358 0.005080949 0.021952298 -0.010546006 -0.009226678 0.008937340 -0.001810537 -0.004573962 0.015787312 -0.006565799 -0.000137468 -0.003831410 -0.001131622 -0.000607016 -0.001019728 0.001951704 0.005330005 -0.008348680 0.009256128 -0.001457006 0.008873997 0.004005163 0.003075346 -0.005923883 -0.004935640 -0.018873147 0.043357284 -0.006125394 -0.011019754 0.019442333 0.004047401 -0.000115158 -0.005046090 0.004430231 0.005173737 -0.009567153 0.000158973 -0.001515030 0.001558386 0.002176344 -0.000223372 -0.002128320 -0.002356191 -0.002205886 0.005048751 0.001032487 -0.000242106 0.000895344 -0.001090123 0.000658430 -0.001698999 -0.004654310 0.000359846 -0.003138954 0.099173012 0.026332578 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1570.23106457514 -1570.23108130555 -0.000016730410 -1570.23108098679 0.000000318766 -1570.23108138772 -0.000000400929 -1570.23108150503 -0.000000117316 -1570.23108156300 -0.000000057967 -1570.23108156656 -0.000000003559 -1570.23108156681 -0.000000000251 -1570.23108156678 0.000000000032 -1570.23108156693 -0.000000000148 -1570.23108157 10 1.563629746219e+03 -8.535453398351e+03 2.983940187298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644807. IVT= 237306 IEndB= 237306 NGot= 939524096 MDV= 289611710 LenX= 289611710 LenY= 289539445 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.370867 -24.369216 -24.367848 -24.362831 -24.357168 -24.342727 -24.341693 -18.836404 -18.835879 -18.807221 -18.760935 -14.241154 -14.062231 -10.223901 -10.168764 -10.147414 -10.034666 -10.028128 -10.004747 -9.982711 -9.930089 -9.927852 -9.926860 -9.926718 -9.924932 -1.262977 -1.222900 -1.196817 -1.183059 -1.181952 -1.166718 -1.147415 -1.145695 -1.011032 -0.993097 -0.930200 -0.913870 -0.820657 -0.799127 -0.784209 -0.737605 -0.709824 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N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13103 0.86120 1.03189 0.91832 1.27594 1.24783 1.38145 0.40674 0.39272 0.48051 1.13103 0.86124 1.02925 0.92123 1.40021 1.32849 1.17618 0.48545 0.45663 0.37122 1.13105 0.86119 1.03386 0.91937 1.38486 1.29544 1.22150 0.47191 0.42144 0.37863 1.13104 0.86121 1.03109 0.92121 1.23400 1.25895 1.41088 0.39696 0.41144 0.48884 1.13105 0.86121 1.03322 0.91288 1.39897 1.30080 1.20486 0.48987 0.43679 0.37767 1.13105 0.86117 1.03663 0.90857 1.15079 1.34639 1.40750 0.33988 0.45021 0.48042 1.13106 0.86117 1.03689 0.90693 1.24591 1.24120 1.41673 0.39511 0.39174 0.48973 1.13277 0.85881 0.99173 0.93971 1.02258 1.24187 1.02048 0.32746 0.38247 0.28050 1.13279 0.85878 0.99558 0.93372 1.10031 0.88954 1.28915 0.37360 0.17743 0.42548 1.13236 0.85939 0.95202 0.89316 1.00619 1.25743 1.18153 0.23555 0.50542 0.42371 1.13253 0.85916 0.97513 0.85749 1.27679 1.03152 1.06584 0.43646 0.35664 0.26536 1.15906 0.83120 0.80732 0.77238 0.92440 1.15463 1.04700 0.08365 0.39544 0.25605 1.15973 0.83057 0.90995 0.57426 0.95959 0.95878 0.97577 0.24076 0.05016 0.15920 1.17428 0.81407 0.72919 0.61657 0.82362 0.87550 0.92446 0.02331 0.09831 0.11667 1.17476 0.81367 0.78520 0.46121 0.81323 0.77867 0.76546 0.02844 0.04683 0.06856 1.17469 0.81375 0.78918 0.45882 0.81311 0.76359 0.80516 0.07311 0.05001 0.05494 1.17434 0.81406 0.74206 0.65616 0.90786 0.87562 0.85223 0.13028 0.12572 0.13513 1.17444 0.81407 0.77247 0.29695 0.83359 0.79423 0.92816 -0.09273 0.14011 -0.18203 1.17483 0.81391 0.82272 0.27792 0.71253 0.76102 0.82811 0.06761 0.08334 0.08569 1.17430 0.81410 0.74799 0.53003 0.93163 0.81860 0.89037 0.13007 0.22010 0.08573 1.17432 0.81411 0.74512 0.55391 0.90853 0.82350 0.90383 0.08466 0.26000 0.15822 1.17441 0.81396 0.75489 0.58318 0.90884 0.75856 0.93276 0.06512 0.20768 0.16855 1.17441 0.81401 0.75644 0.56001 0.93636 0.75569 0.90977 0.09266 0.18802 0.11789 1.17430 0.81402 0.75200 0.43548 0.88398 0.83463 0.91016 -0.06403 0.17785 -0.17976 1.17464 0.81387 0.80628 0.23317 0.87930 0.75396 0.80780 0.13688 0.17208 0.11407 0.50538 0.18944 0.50498 0.20834 0.50486 0.21613 0.49363 0.20030 0.51414 0.24043 0.51429 0.25866 0.50985 0.21815 0.51123 0.21362 0.47282 0.14389 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 F F F F F F F O O O O N N C C C C C C C C C C C C H H H H H H H H H -0.127621 -0.160926 -0.119255 -0.145611 -0.147301 -0.112622 -0.116477 -0.198374 -0.176379 -0.446755 -0.256912 -0.431116 0.181234 -0.195980 0.263970 0.203627 -0.413458 0.520750 0.372348 -0.342926 -0.426205 -0.367954 -0.305255 0.261366 0.107953 0.305187 0.286681 0.279009 0.306070 0.245430 0.227053 0.272003 0.275153 0.383293 0.00000 -8.81753340e-01 -1.73130276e-01 1.22189180e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2412 -0.4401 3.1057 3.8552 -141.1008 -153.9828 -148.6830 -0.4252 12.8612 -9.2157 6.8214 -6.0606 -0.7608 -0.4252 12.8612 -9.2157 70.1924 69.6428 14.2471 -2.0020 -12.3996 46.1530 -13.5271 2.1986 28.3875 15.4113 -7778.1771 -2399.5629 -1355.3181 301.1537 630.7459 155.6829 -208.5637 339.5014 -162.5722 -1858.1813 -1877.5756 -605.8916 46.2624 85.3311 23.0153 0 -1570.2310816 3.663E-9 4.083E-5 5.0715389,-4.5059251,-0.5656138,-0.3161197,9.5620154,-6.8516211 C01 [X(C12H9F7N2O4)] -0.8817533 -0.1731303 1.2218918 @ 0.000057096 0.000043230 0.000039438 0.000034802 0.000027238 -0.000012333 -0.000018933 0.000005207 0.000022267 0.000042010 0.000063295 0.000030673 -0.000000617 -0.000003813 -0.000023643 -0.000071540 0.000035605 -0.000018518 -0.000018102 -0.000000595 -0.000019460 0.000092562 0.000094934 -0.000112624 0.000017822 -0.000025152 0.000025736 -0.000001804 0.000006307 -0.000025222 0.000024301 0.000005998 -0.000015279 0.000012759 -0.000001704 0.000017574 -0.000143695 -0.000059340 0.000085225 -0.000024938 0.000011302 0.000014982 -0.000094739 -0.000084097 -0.000044712 0.000009900 -0.000071323 -0.000099235 -0.000003469 0.000012627 0.000041478 0.000014260 -0.000005735 -0.000020072 0.000101249 -0.000062742 0.000133405 0.000000625 0.000011578 -0.000006469 0.000003697 0.000004692 0.000009015 -0.000003342 -0.000004985 0.000013771 -0.000000731 -0.000004276 -0.000006984 0.000022108 0.000013434 -0.000027951 -0.000064703 -0.000025799 0.000039633 0.000016727 0.000039150 -0.000014750 -0.000003670 -0.000011436 -0.000012754 0.000004377 -0.000010131 0.000015697 -0.000000451 0.000000271 -0.000003982 -0.000005078 -0.000011445 0.000007267 0.000005065 0.000005198 -0.000009293 -0.000004226 0.000001077 -0.000004064 0.000001133 -0.000000066 -0.000004799 -0.000000457 0.000001492 -0.000014014 369.12822239999986 AuxInfo=1/0/N:22,23,20,21,17,24,18,14,25,15,16,19,1,2,3,4,5,6,7,12,13,10,11,8,9/E:(1,2)(3,4)(13,14)(15,16)(17,18,19)(24,25)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,23.1,24.1,25.1/rA:34FFFFFFFO1O1OO1NNCCCCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s8s9;s12;s1s2s14;s3s4s15;s13s14;s12;s5s6s7s16;s18;s18;s20;s21;s22s23;s10s11s24;s14;s17;s17;s12;s20;s21;s22;s23;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000287032 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H9F7N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 369.12822239999986 0 1 AuxInfo=1/0/N:22,23,20,21,17,24,18,14,25,15,16,19,1,2,3,4,5,6,7,12,13,10,11,8,9/E:(1,2)(3,4)(13,14)(15,16)(17,18,19)(24,25)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,23.1,24.1,25.1/rA:34FFFFFFFO1O1OO1NNCCCCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s8s9;s12;s1s2s14;s3s4s15;s13s14;s12;s5s6s7s16;s18;s18;s20;s21;s22s23;s10s11s24;s14;s17;s17;s12;s20;s21;s22;s23;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27683.inp" -scrdir="/scratch/" chk=000287032-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000287032 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 19 19 19 19 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000189 0.000056 0.109891 0.026923 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.449449e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2417.6523889580 268 636 268 95 95 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 34 34 34 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 0 369.12822239999986 AuxInfo=1/0/N:22,23,20,21,17,24,18,14,25,15,16,19,1,2,3,4,5,6,7,12,13,10,11,8,9/E:(1,2)(3,4)(13,14)(15,16)(17,18,19)(24,25)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,23.1,24.1,25.1/rA:34FFFFFFFO1O1OO1NNCCCCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s8s9;s12;s1s2s14;s3s4s15;s13s14;s12;s5s6s7s16;s18;s18;s20;s21;s22s23;s10s11s24;s14;s17;s17;s12;s20;s21;s22;s23;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.290200 0.000000 2.719613 2.761987 0.000000 3.635074 2.750223 2.284025 0.000000 3.745402 4.340381 3.637929 2.794206 0.000000 4.307470 4.824555 2.772041 2.801549 2.271975 0.000000 2.837744 4.368280 2.893916 3.649828 2.273687 2.266183 0.000000 5.064432 5.064817 6.302671 4.915655 3.795622 5.993587 5.408562 0.000000 5.977189 5.061803 6.901429 5.175992 5.231648 7.103444 6.911311 2.282780 0.000000 7.436678 8.754492 10.149959 10.563425 9.495410 11.022670 8.943176 7.979724 9.073210 0.000000 7.442058 9.012570 10.021486 10.272176 8.641381 10.298810 8.232427 7.243936 8.796427 2.323804 0.000000 2.776341 2.847597 4.870798 4.471651 4.425100 5.975502 4.781341 3.266750 3.789750 6.428671 6.540242 0.000000 4.928818 4.364690 5.948834 4.369147 4.053983 6.026057 5.679743 1.286077 1.280246 8.470989 8.048769 2.973947 0.000000 2.426747 2.427341 3.896078 3.180658 3.056585 4.634098 3.754092 2.796947 3.580952 7.560980 7.343390 1.454237 2.502547 0.000000 1.420859 1.439028 2.429336 2.437213 3.089361 3.864562 3.075702 4.269960 4.890676 8.233932 8.160880 2.455604 3.898665 1.562000 0.000000 2.396262 2.394221 1.409748 1.424955 2.436982 2.433897 2.456232 4.927295 5.630720 9.568252 9.277863 3.934717 4.619331 2.726479 1.569491 0.000000 3.794797 2.936217 4.510467 2.983455 3.356102 4.972642 4.744162 2.407638 2.401180 8.710028 8.460298 2.474548 1.530169 1.544971 2.563747 3.246703 0.000000 3.281421 4.056739 5.776237 5.654682 5.064369 6.711430 5.128890 3.689401 4.638663 5.060828 5.144242 1.412976 3.814935 2.545884 3.476905 4.906970 3.693559 0.000000 3.094125 3.849902 2.404902 2.405497 1.414922 1.391689 1.395082 4.903376 6.125698 9.684484 9.031140 4.636421 4.971695 3.337921 2.669711 1.568039 3.920632 5.322055 0.000000 3.868759 5.035946 6.271280 6.087683 4.805124 6.647754 4.938685 3.396769 4.953989 4.860285 4.312340 2.487123 3.993365 3.062296 4.116537 5.287947 4.168375 1.423844 5.283053 0.000000 4.011488 4.719106 6.620735 6.752488 6.408748 7.893167 6.206888 4.989609 5.633688 4.185063 4.887610 2.435457 5.009019 3.780433 4.445513 5.958381 4.874231 1.424458 6.513804 2.456663 0.000000 4.912045 6.293580 7.428491 7.432460 5.969727 7.752359 5.859417 4.546391 6.134523 3.711857 2.909368 3.755962 5.264196 4.451765 5.393181 6.541712 5.561806 2.446870 6.417795 1.403647 2.817621 0.000000 5.035469 6.050312 7.733252 7.989104 7.323486 8.846978 6.967523 5.828428 6.690282 2.782219 3.712831 3.727122 6.066995 4.976130 5.654662 7.099803 6.108360 2.455484 7.467510 2.832635 1.402856 2.447374 0.000000 5.428581 6.742546 8.101655 8.298846 7.145484 8.793048 6.820980 5.658806 6.924769 2.403208 2.441580 4.255563 6.190724 5.260732 6.065171 7.363326 6.411591 2.843635 7.434741 2.457191 2.448283 1.419508 1.419873 0.000000 6.747188 8.183992 9.415933 9.707493 8.381496 10.002542 7.942156 6.907802 8.244305 1.408956 1.256751 5.734377 7.543231 6.706166 7.478840 8.722570 7.851631 4.322103 8.679146 3.792557 3.817843 2.492414 2.539821 1.479099 0.000000 2.700179 3.367603 4.211852 3.569524 2.468731 4.355726 3.257093 2.445738 3.917682 7.365035 6.824622 2.091227 2.674382 1.100919 2.172584 2.967183 2.160136 2.643244 3.021224 2.604884 4.027417 3.951140 5.006358 4.988120 6.353289 0.000000 4.152207 3.307606 4.240140 2.332269 2.789423 4.265278 4.498055 2.800509 2.930585 9.614403 9.204670 3.445787 2.113776 2.221311 2.824661 2.927871 1.102281 4.615206 3.432725 4.916470 5.860315 6.304409 7.064421 7.268603 8.683341 2.553071 0.000000 4.172113 2.720715 4.758724 3.251934 4.310857 5.652041 5.532294 3.262590 2.450886 9.056917 9.059697 2.729490 2.122476 2.216660 2.913962 3.691501 1.100129 4.079375 4.674907 4.834951 5.033167 6.201903 6.357930 6.872191 8.335916 3.097090 1.798722 0.000000 3.048744 2.535881 4.977672 4.649838 5.144005 6.473832 5.414245 4.039033 4.038158 6.737859 7.161044 1.023101 3.475596 2.109954 2.693803 4.221882 2.820148 2.077690 5.196827 3.375325 2.560720 4.522709 3.958889 4.772054 6.234018 2.988814 3.820810 2.664178 0.000000 3.959592 5.069876 6.029258 5.607622 3.986114 5.991144 4.456016 2.654646 4.565206 5.825337 4.958548 2.758874 3.478339 2.811651 3.974748 4.905132 3.750256 2.197875 4.680801 1.094165 3.456762 2.158666 3.925580 3.439209 4.650366 2.042780 4.321226 4.602844 3.763974 0.000000 4.144815 4.445010 6.602663 6.787046 6.885924 8.205884 6.659079 5.555267 5.813106 4.824747 5.847837 2.652071 5.328351 4.050740 4.512892 6.072261 5.025342 2.185646 6.863844 3.450633 1.096962 3.914532 2.168270 3.441216 4.704859 4.552102 6.042957 4.951533 2.331084 4.367354 0.000000 5.633588 7.131223 8.013469 7.975612 6.173351 7.995345 6.106254 4.842613 6.658697 4.055406 2.576845 4.655577 5.759060 5.140665 6.100873 7.086483 6.180960 3.444292 6.731734 2.174516 3.912285 1.094886 3.432224 2.167261 2.671077 4.454035 6.810358 6.931153 5.498937 2.491116 5.009214 0.000000 5.807177 6.734260 8.491417 8.863432 8.352416 9.787096 7.886843 6.852208 7.545171 2.418068 4.016784 4.606009 7.015218 5.920761 6.492324 7.965740 7.027139 3.448871 8.418378 3.925865 2.172253 3.435764 1.093276 2.174182 2.760752 6.037523 8.013613 7.169231 4.657655 5.018649 2.502604 4.329309 0.000000 8.326963 9.718929 11.027709 11.472769 10.285331 11.810320 9.692845 8.781391 9.941782 0.994331 2.376707 7.386076 9.340662 8.480880 9.157007 10.453578 9.630593 6.002983 10.492437 5.688607 5.174463 4.443354 3.772038 3.252494 1.963474 8.224979 10.514821 10.009839 7.722986 6.595544 5.815865 4.593041 3.383017 0.000000 C12H9F7N2O4 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 0 369.12822239999986 AuxInfo=1/0/N:22,23,20,21,17,24,18,14,25,15,16,19,1,2,3,4,5,6,7,12,13,10,11,8,9/E:(1,2)(3,4)(13,14)(15,16)(17,18,19)(24,25)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,23.1,24.1,25.1/rA:34FFFFFFFO1O1OO1NNCCCCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;;;;;s8s9;s12;s1s2s14;s3s4s15;s13s14;s12;s5s6s7s16;s18;s18;s20;s21;s22s23;s10s11s24;s14;s17;s17;s12;s20;s21;s22;s23;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3276637 0.1119240 0.1020739 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= 14196 NPrTT= 75243 LenC2= 11435 LenP2D= 36060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.88D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 255 256 256 256 256 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1569.62800564938 -1567.50797634508 2.120029304302 -1568.91591180575 -1.407935460664 -1567.96564588895 0.950265916795 -1570.16626162169 -2.200615732738 -1570.14656161921 0.019700002482 -1570.07749503750 0.069066581709 -1570.22193011435 -0.144435076856 -1570.23039054674 -0.008460432385 -1570.23085562239 -0.000465075652 -1570.23101217291 -0.000156550516 -1570.23102559182 -0.000013418908 -1570.23108256176 -0.000056969949 -1570.23105090659 0.000031655172 -1570.23108549516 -0.000034588571 -1570.23108649612 -0.000001000959 -1570.23108705961 -0.000000563486 -1570.23108719035 -0.000000130739 -1570.23108720915 -0.000000018806 -1570.23108721128 -0.000000002126 -1570.23108721129 -0.000000000010 -1570.23108721132 -0.000000000034 -1570.23108721 22 1.563629578750e+03 -8.535452991258e+03 2.983939936338e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645243. IVT= 237742 IEndB= 237742 NGot= 939524096 MDV= 289611274 LenX= 289611274 LenY= 289539009 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= 36046 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659417947. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 5.16D+02 1.41D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 2.77D+02 6.23D+00. 102 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 7.57D-01 1.34D-01. 102 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 8.64D-04 3.52D-03. 101 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 2.33D-07 4.24D-05. 23 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 2.38D-11 7.28D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 1.03D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 535 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.219 32.943 131.496 14.872 10.436 149.113 406.745 86.259 251.725 53.213 60.529 344.017 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3482.600S 2018-04-15T21:14:23.000+02:00 -24.37090 -24.36921 -24.36785 -24.36283 -24.35717 -24.34273 -24.34170 -18.83640 -18.83587 -18.80722 -18.76093 -14.24115 -14.06224 -10.22392 -10.16878 -10.14742 -10.03466 -10.02812 -10.00474 -9.98271 -9.93009 -9.92786 -9.92686 -9.92672 -9.92493 -1.26298 -1.22291 -1.19682 -1.18307 -1.18196 -1.16672 -1.14742 -1.14569 -1.01103 -0.99309 -0.93020 -0.91387 -0.82066 -0.79913 -0.78421 -0.73760 -0.70982 -0.70046 -0.67646 -0.63818 -0.61384 -0.59988 -0.59628 -0.59167 -0.59017 -0.56972 -0.56216 -0.55489 -0.54863 -0.53529 -0.53022 -0.51878 -0.49979 -0.49746 -0.49326 -0.47458 -0.46759 -0.45857 -0.45213 -0.45084 -0.44290 -0.43109 -0.42922 -0.42363 -0.42257 -0.41850 -0.41320 -0.41228 -0.40726 -0.40524 -0.40362 -0.40031 -0.39737 -0.39645 -0.39420 -0.38950 -0.38550 -0.36626 -0.36188 -0.35769 -0.33751 -0.31933 -0.30276 -0.29443 -0.28468 -0.27235 -0.27146 -0.24739 -0.23171 -0.21135 -0.15670 -0.09437 -0.08805 -0.07971 -0.05688 -0.02485 -0.01513 -0.00799 0.00207 0.01613 0.03081 0.03664 0.04119 0.05590 0.06462 0.07272 0.07983 0.08394 0.09260 0.09901 0.10973 0.11603 0.12730 0.13736 0.14093 0.14777 0.14964 0.16602 0.17466 0.18902 0.19257 0.20034 0.20608 0.20974 0.22419 0.23446 0.23644 0.24922 0.26024 0.26512 0.26864 0.27175 0.28094 0.29875 0.30332 0.30693 0.30958 0.31983 0.32777 0.33676 0.34236 0.35040 0.35735 0.36010 0.37057 0.37582 0.38802 0.39477 0.40406 0.40794 0.41725 0.41972 0.43230 0.44698 0.45518 0.46253 0.46632 0.47318 0.48472 0.49847 0.51363 0.51678 0.54865 0.56975 0.58510 0.58942 0.60617 0.60965 0.62815 0.63773 0.64241 0.65096 0.66019 0.67425 0.68716 0.69348 0.69601 0.72047 0.72339 0.73665 0.74352 0.74546 0.76470 0.77446 0.79046 0.79755 0.81374 0.81745 0.82382 0.83075 0.83762 0.85026 0.87966 0.88950 0.89590 0.90244 0.92455 0.92664 0.94170 0.95599 0.96186 0.96904 0.98757 1.01246 1.01623 1.02988 1.03206 1.04191 1.04460 1.05150 1.07336 1.09102 1.09698 1.10930 1.11986 1.13621 1.16503 1.19110 1.21569 1.23261 1.24253 1.27017 1.31197 1.36153 1.40784 1.45765 1.52960 1.57851 1.58963 1.67952 1.72348 1.77509 1.82904 1.88201 1.93983 1.99370 2.05496 2.07941 22.16098 22.25147 22.32240 22.40451 22.46680 22.50825 22.54890 22.55870 22.57233 22.63648 22.71019 22.76473 31.21937 31.51872 41.42232 41.46211 41.50517 41.54675 52.85175 52.87624 52.91506 52.94633 52.95316 52.97906 52.98089 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 F F F F F F F O O O O N N C C C C C C C C C C C C H H H H H H H H H -0.127565 -0.160949 -0.119247 -0.145574 -0.147212 -0.112607 -0.116355 -0.198390 -0.176391 -0.446773 -0.256911 -0.431440 0.181277 -0.195210 0.263525 0.203917 -0.413696 0.521039 0.371983 -0.343174 -0.426072 -0.368103 -0.305187 0.261355 0.107970 0.305036 0.286712 0.279019 0.306091 0.245458 0.226978 0.272066 0.275133 0.383297 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 F F F F F F F O O O O N N C C C C C C C C C C C C -0.127565 -0.160949 -0.119247 -0.145574 -0.147212 -0.112607 -0.116355 -0.198390 -0.176391 -0.063476 -0.256911 -0.125349 0.181277 0.109826 0.263525 0.203917 0.152035 0.521039 0.371983 -0.097715 -0.199093 -0.096037 -0.030054 0.261355 0.107970 0.00000 9.50341351e-01 -1.82344109e-02 1.18225239e+00 2.42218619e+02 3.29431546e+01 1.31495726e+02 1.48716599e+01 1.04363552e+01 1.49112680e+02 -2.7484 -0.0010 -0.0009 -0.0003 4.1990 5.3805 18.6027 24.7166 26.9651 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 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 18.4884 24.5978 26.9534 30.1364 42.3566 50.9906 71.3755 80.0540 85.6603 96.0279 116.4200 130.3572 159.0461 199.3358 207.8991 218.6110 225.3036 245.5100 254.8102 280.5992 288.6263 304.1384 321.3562 336.9097 356.7776 389.2023 411.4650 411.8578 432.1063 460.8878 483.9934 495.7465 503.6203 512.3062 545.7582 559.8527 572.1295 578.3124 583.5427 614.7497 631.1008 637.6883 656.0526 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