Gaussian 09 GINC-KIMIK2021 CBGUSER 000247066 EM64L-G09RevD.01 29-Jan-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 329.16670959999976 0 1 AuxInfo=1/0/N:24,22,21,20,16,15,13,18,23,11,17,14,12,10,19,1,2,3,8,9,7,5,6,4/E:(16,17,18)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1,23.1/rA:35FFFOO1O1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s5s6;s4;;s9s10;s11s12;s4;s10;s11s15;s8;s14s17;s1s2s3s11;s14;s17;s20s21;s7s8;s23;s13;s15;s16;s18;s20;s21;s22;s8;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14021.inp" -scrdir="/scratch/" chk=000247066.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 000247066 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 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 5 6 7 8 8 8 9 10 10 11 11 11 12 13 14 14 15 15 16 17 17 18 20 20 21 21 22 23 24 24 24 19 19 19 10 14 9 9 23 17 23 32 12 12 15 13 16 19 13 25 18 20 16 26 27 18 21 28 22 29 22 30 31 24 33 34 35 1.343 1.3439 1.3445 1.3623 1.4143 1.2218 1.2152 1.2121 1.4255 1.4218 1.0229 1.4711 1.4181 1.4089 1.3951 1.4129 1.4982 1.4067 1.102 1.3931 1.3969 1.3862 1.0929 1.0955 1.4054 1.4148 1.0962 1.3986 1.0886 1.3949 1.0872 1.092 1.5003 1.0985 1.1051 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 17 17 23 5 5 6 4 4 12 13 13 16 9 9 10 11 11 12 4 4 18 10 10 16 11 11 15 8 8 18 14 14 17 1 1 1 2 2 3 14 14 22 17 17 22 20 20 21 7 7 8 23 23 23 33 33 34 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 14 23 32 32 6 12 12 12 15 15 16 19 19 10 13 13 12 25 25 18 20 20 16 26 26 15 27 27 18 21 21 17 28 28 2 3 11 3 11 11 22 29 29 22 30 30 21 31 31 8 24 24 33 34 35 34 35 35 121.2699 125.8077 115.7511 118.4384 125.1674 116.7032 118.1287 114.3276 125.3584 120.2664 119.9852 118.86 121.1547 121.8268 118.9637 119.2094 120.2804 121.4311 118.2885 122.1829 113.5572 123.9811 119.6978 120.2791 120.0231 120.5521 120.4297 119.0181 122.0068 117.6844 120.3072 117.3839 121.5539 121.0458 103.6194 103.563 116.1502 103.8584 114.1669 114.0141 117.3736 120.5752 122.0391 119.9265 120.6246 119.4488 121.0208 119.3589 119.6196 121.9949 124.4238 113.5799 112.8439 109.7409 112.7024 106.6149 108.0303 106.5416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 23 23 32 32 17 17 32 32 5 5 6 6 4 4 15 15 4 4 12 12 16 16 19 19 13 13 19 19 13 13 13 16 16 16 9 9 10 10 4 4 20 20 4 4 18 18 10 10 26 26 8 8 21 21 8 8 18 18 14 14 29 29 17 17 30 30 7 7 7 8 8 8 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 10 10 14 14 17 17 17 17 23 23 23 23 12 12 12 12 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 19 19 19 19 19 19 13 13 13 13 18 18 18 18 20 20 20 20 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 12 15 18 20 18 21 18 21 7 24 7 24 10 13 10 13 9 13 9 13 16 26 16 26 12 25 12 25 15 27 15 27 1 2 3 1 2 3 11 25 11 25 17 28 17 28 22 29 22 29 11 27 11 27 14 28 14 28 22 30 22 30 21 31 21 31 20 31 20 31 33 34 35 33 34 35 169.9522 -12.5645 -48.4605 137.3801 8.9481 -171.511 -171.6861 7.8548 1.6313 -178.7666 -177.7191 1.883 -175.0137 4.8911 5.2775 -174.8177 -1.396 178.6995 -179.0196 1.0759 -178.3984 1.632 -1.0537 178.9768 -0.1161 179.9292 179.9839 0.0291 0.1442 -179.7588 -179.9581 0.1389 -179.805 -59.2852 59.8797 0.2961 120.816 -120.0191 179.6036 -0.4403 -0.4892 179.467 -174.0277 4.5155 -0.4868 178.0565 173.8069 -4.955 -0.2314 -178.9933 0.441 -179.6546 -179.5894 0.315 -179.8244 1.6244 0.6465 -177.9046 -179.6514 0.2467 -0.1023 179.7957 0.8049 -179.4852 179.5474 -0.7427 -0.6505 179.6404 179.4503 -0.2588 117.9465 -0.7924 -119.3488 -61.6445 179.6166 61.0602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 72927 LenC2= 11273 LenP2D= 35688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.27D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00023 0.00287 0.00473 0.00562 0.01366 0.01391 0.01548 0.01602 0.01731 0.01880 0.01945 0.01987 0.01996 0.02049 0.02055 0.02082 0.02118 0.02118 0.02124 0.02139 0.02154 0.02163 0.02308 0.02910 0.03048 0.04063 0.06932 0.07897 0.10179 0.11056 0.11824 0.15274 0.15638 0.15705 0.15952 0.15986 0.15998 0.16005 0.16039 0.16071 0.16202 0.16706 0.20789 0.22009 0.22373 0.22572 0.23253 0.23524 0.23762 0.24124 0.24454 0.24610 0.25035 0.25121 0.25230 0.25474 0.26175 0.27941 0.28412 0.30449 0.32452 0.33303 0.33647 0.33796 0.33891 0.33949 0.34300 0.34478 0.34589 0.34968 0.35135 0.35620 0.36002 0.37220 0.39608 0.40445 0.41016 0.41651 0.42309 0.42783 0.43917 0.43999 0.44129 0.45075 0.45631 0.45972 0.46559 0.47173 0.47289 0.48753 0.52155 0.53200 0.53998 0.55254 0.66348 0.79883 0.94909 0.98681 RFO step: Lambda=-4.14568308D-08. 1 2 3 0.00189107 0.00000365 0.00000000 0.00000075 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.68673 2.66246 2.69223 2.62040 2.70328 2.44759 2.43072 2.39214 2.68817 2.64584 1.93159 2.80108 2.69624 2.68562 2.65263 2.68090 2.83393 2.66397 2.06538 2.66250 2.65975 2.64786 2.06435 2.06802 2.68241 2.68813 2.06339 2.66908 2.06486 2.66169 2.07284 2.06840 2.88259 2.08591 2.08500 2.08577 2.13375 2.24092 2.01272 2.02947 2.16853 2.03791 2.07643 2.06950 2.14855 2.06485 2.09309 2.11097 2.07910 2.13934 2.03422 2.10961 2.09271 2.12223 2.06823 2.11678 2.01266 2.14844 2.10717 2.08327 2.09274 2.09851 2.09691 2.08776 2.13540 2.05326 2.09446 2.05986 2.13771 2.08554 1.86309 1.83506 1.96165 1.85949 1.97478 1.96023 2.05873 2.09045 2.13391 2.09705 2.09366 2.09246 2.10764 2.08767 2.08787 2.15152 2.12894 2.00273 1.99160 1.90113 1.90072 1.89989 1.89772 1.86897 2.80494 -0.36250 -0.81958 2.42926 0.09378 -3.06042 -3.06212 0.06687 -0.00059 -3.14089 -3.12776 0.01512 -2.66421 0.47167 0.50352 -2.64379 -0.00260 -3.13824 -3.11960 0.02795 -3.12272 0.01790 -0.00691 3.13370 0.00976 -3.12768 -3.12353 0.02222 0.01111 -3.13366 -3.13863 -0.00022 -2.15418 -0.04227 2.06385 0.99565 3.10756 -1.06950 3.11764 -0.02798 -0.02956 3.10801 -3.04768 0.08050 -0.02185 3.10633 3.04629 -0.08074 0.01412 -3.11291 -0.01240 3.13236 3.13018 -0.00825 -3.14137 0.01322 0.01312 -3.11548 -3.12685 0.01007 0.00245 3.13937 0.00247 -3.14015 3.12911 -0.01350 -0.01048 3.13214 3.13578 -0.00478 3.10925 0.98248 -1.05026 -0.03361 -2.16038 2.09006 0.00001 0.00000 0.00005 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00006 0.00000 0.00002 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00006 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00008 0.00018 -0.00013 0.00013 0.00013 0.00001 0.00001 -0.00010 -0.00005 0.00011 0.00000 0.00013 -0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00004 0.00000 0.00002 -0.00006 0.00003 -0.00001 0.00000 -0.00002 0.00005 -0.00001 0.00005 0.00000 -0.00005 0.00000 0.00000 0.00003 0.00000 0.00002 -0.00003 -0.00027 -0.00003 0.00005 -0.00002 0.00001 0.00001 -0.00003 -0.00006 0.00006 0.00000 0.00002 0.00002 -0.00004 -0.00008 0.00002 0.00006 -0.00006 -0.00004 0.00010 -0.00022 0.00016 0.00005 -0.00004 0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00008 -0.00001 -0.00007 0.00002 -0.00016 0.00015 -0.00004 0.00005 0.00004 0.00000 -0.00011 0.00006 -0.00005 0.00008 -0.00003 0.00006 -0.00005 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00013 -0.00010 -0.00008 0.00006 -0.00002 -0.00005 0.00003 0.00007 0.00134 0.00154 -0.00212 -0.00213 0.00024 0.00024 0.00007 0.00007 -0.00023 -0.00047 -0.00006 -0.00030 0.00037 0.00045 0.00048 0.00056 0.00017 0.00008 -0.00002 -0.00011 -0.00018 -0.00012 0.00002 0.00007 -0.00001 0.00003 0.00006 0.00009 -0.00008 -0.00006 -0.00015 -0.00012 0.00054 0.00044 0.00040 0.00060 0.00050 0.00047 0.00002 -0.00001 0.00010 0.00007 -0.00010 0.00008 -0.00008 0.00009 0.00003 -0.00001 0.00004 0.00000 0.00007 0.00005 0.00002 0.00000 0.00006 -0.00011 0.00005 -0.00011 0.00001 0.00002 0.00001 0.00002 0.00003 0.00000 0.00008 0.00005 -0.00005 -0.00003 -0.00006 -0.00003 0.00141 0.00148 0.00138 0.00165 0.00172 0.00161 -0.00001 -0.00001 0.00011 -0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 -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 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00002 0.00003 -0.00005 -0.00007 0.00008 0.00000 0.00000 0.00003 -0.00003 -0.00004 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00011 -0.00005 -0.00002 -0.00011 0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00009 0.00009 0.00014 -0.00001 -0.00008 0.00002 0.00000 -0.00007 0.00071 0.00105 -0.00096 -0.00094 -0.00015 -0.00030 -0.00003 -0.00019 -0.00002 0.00007 -0.00013 -0.00004 0.00047 0.00042 0.00049 0.00044 0.00027 0.00031 -0.00005 0.00000 -0.00028 -0.00021 0.00006 0.00012 -0.00003 0.00009 0.00025 0.00037 0.00008 -0.00012 -0.00019 -0.00039 -0.00211 -0.00195 -0.00205 -0.00184 -0.00168 -0.00178 0.00004 -0.00008 -0.00001 -0.00013 0.00002 0.00002 0.00000 0.00000 -0.00012 -0.00001 -0.00009 0.00001 -0.00009 0.00011 -0.00016 0.00004 -0.00008 -0.00008 0.00008 0.00008 0.00009 0.00005 -0.00006 -0.00010 0.00011 0.00007 0.00000 -0.00004 -0.00004 0.00000 0.00000 0.00005 0.00104 0.00093 0.00107 0.00095 0.00084 0.00098 -0.00009 0.00016 -0.00002 0.00011 0.00015 -0.00001 -0.00001 -0.00008 -0.00004 0.00009 -0.00001 0.00014 -0.00003 -0.00001 0.00003 -0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.00007 0.00001 -0.00001 0.00000 -0.00002 0.00005 -0.00001 0.00006 0.00000 -0.00005 0.00000 0.00000 0.00002 -0.00001 0.00003 -0.00003 -0.00024 -0.00002 0.00003 -0.00001 0.00003 0.00004 -0.00007 -0.00013 0.00014 0.00000 0.00002 0.00005 -0.00007 -0.00011 0.00005 0.00006 -0.00007 -0.00004 0.00011 -0.00026 0.00020 0.00006 -0.00004 0.00005 0.00000 0.00003 -0.00003 0.00001 0.00009 -0.00002 -0.00007 0.00001 -0.00016 0.00015 0.00008 0.00000 0.00002 -0.00011 -0.00008 0.00009 -0.00005 0.00008 -0.00003 0.00006 -0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00002 0.00006 0.00005 -0.00010 -0.00003 0.00002 -0.00001 0.00206 0.00259 -0.00308 -0.00307 0.00009 -0.00007 0.00004 -0.00012 -0.00025 -0.00040 -0.00019 -0.00034 0.00084 0.00087 0.00096 0.00100 0.00043 0.00040 -0.00007 -0.00011 -0.00045 -0.00033 0.00007 0.00020 -0.00004 0.00012 0.00031 0.00046 0.00000 -0.00018 -0.00034 -0.00052 -0.00157 -0.00151 -0.00165 -0.00123 -0.00117 -0.00131 0.00006 -0.00009 0.00009 -0.00006 -0.00008 0.00009 -0.00008 0.00009 -0.00008 -0.00003 -0.00005 0.00001 -0.00002 0.00016 -0.00014 0.00003 -0.00003 -0.00019 0.00013 -0.00003 0.00010 0.00007 -0.00005 -0.00008 0.00014 0.00007 0.00008 0.00001 -0.00009 -0.00002 -0.00006 0.00001 0.00245 0.00241 0.00245 0.00260 0.00256 0.00260 2.68663 2.66263 2.69221 2.62052 2.70343 2.44758 2.43071 2.39207 2.68813 2.64594 1.93158 2.80122 2.69621 2.68561 2.65266 2.68089 2.83391 2.66394 2.06538 2.66250 2.65969 2.64788 2.06434 2.06801 2.68239 2.68818 2.06338 2.66914 2.06485 2.66164 2.07284 2.06839 2.88261 2.08591 2.08503 2.08573 2.13350 2.24090 2.01275 2.02945 2.16856 2.03795 2.07635 2.06937 2.14869 2.06486 2.09311 2.11101 2.07903 2.13923 2.03426 2.10968 2.09264 2.12220 2.06834 2.11651 2.01286 2.14850 2.10713 2.08332 2.09274 2.09854 2.09688 2.08776 2.13548 2.05324 2.09439 2.05987 2.13756 2.08569 1.86317 1.83506 1.96167 1.85939 1.97470 1.96032 2.05868 2.09053 2.13388 2.09711 2.09362 2.09244 2.10763 2.08767 2.08788 2.15150 2.12897 2.00271 1.99166 1.90118 1.90062 1.89986 1.89774 1.86896 2.80700 -0.35992 -0.82266 2.42619 0.09387 -3.06048 -3.06209 0.06675 -0.00084 -3.14129 -3.12795 0.01478 -2.66337 0.47255 0.50448 -2.64279 -0.00217 -3.13784 -3.11967 0.02784 -3.12317 0.01757 -0.00683 3.13390 0.00972 -3.12756 -3.12322 0.02268 0.01111 -3.13384 -3.13897 -0.00073 -2.15575 -0.04379 2.06221 0.99442 3.10638 -1.07081 3.11770 -0.02807 -0.02947 3.10795 -3.04776 0.08060 -0.02194 3.10642 3.04620 -0.08077 0.01406 -3.11291 -0.01242 3.13252 3.13004 -0.00821 -3.14139 0.01303 0.01325 -3.11551 -3.12675 0.01014 0.00240 3.13929 0.00261 -3.14008 3.12919 -0.01349 -0.01057 3.13212 3.13572 -0.00477 3.11171 0.98489 -1.04781 -0.03101 -2.15782 2.09266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000012 0.007259 0.001892 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.128408e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 5 6 7 8 8 8 9 10 10 11 11 11 12 13 14 14 15 15 16 17 17 18 20 20 21 21 22 23 24 24 24 19 19 19 10 14 9 9 23 17 23 32 12 12 15 13 16 19 13 25 18 20 16 26 27 18 21 28 22 29 22 30 31 24 33 34 35 1.4218 1.4089 1.4247 1.3867 1.4305 1.2952 1.2863 1.2659 1.4225 1.4001 1.0222 1.4823 1.4268 1.4212 1.4037 1.4187 1.4997 1.4097 1.093 1.4089 1.4075 1.4012 1.0924 1.0943 1.4195 1.4225 1.0919 1.4124 1.0927 1.4085 1.0969 1.0945 1.5254 1.1038 1.1033 1.1037 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 17 17 23 5 5 6 4 4 12 13 13 16 9 9 10 11 11 12 4 4 18 10 10 16 11 11 15 8 8 18 14 14 17 1 1 1 2 2 3 14 14 22 17 17 22 20 20 21 7 7 8 23 23 23 33 33 34 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 14 23 32 32 6 12 12 12 15 15 16 19 19 10 13 13 12 25 25 18 20 20 16 26 26 15 27 27 18 21 21 17 28 28 2 3 11 3 11 11 22 29 29 22 30 30 21 31 31 8 24 24 33 34 35 34 35 35 122.2546 128.3953 115.3201 116.2799 124.2474 116.7636 118.9705 118.5737 123.1029 118.3074 119.9255 120.9495 119.1234 122.5752 116.552 120.8719 119.9034 121.5951 118.5011 121.2824 115.3168 123.0967 120.732 119.3628 119.9053 120.236 120.1441 119.6197 122.3492 117.6432 120.0037 118.0212 122.4818 119.4926 106.7471 105.1412 112.394 106.541 113.1466 112.3128 117.9564 119.7741 122.264 120.1521 119.9581 119.8892 120.7588 119.6149 119.6262 123.2731 121.9791 114.7478 114.1102 108.9265 108.9035 108.856 108.7312 107.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 10 10 23 23 32 32 17 17 32 32 5 5 6 6 4 4 15 15 4 4 12 12 16 16 19 19 13 13 19 19 13 13 13 16 16 16 9 9 10 10 4 4 20 20 4 4 18 18 10 10 26 26 8 8 21 21 8 8 18 18 14 14 29 29 17 17 30 30 7 7 7 8 8 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 10 10 14 14 17 17 17 17 23 23 23 23 12 12 12 12 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 19 19 19 19 19 19 13 13 13 13 18 18 18 18 20 20 20 20 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 12 15 18 20 18 21 18 21 7 24 7 24 10 13 10 13 9 13 9 13 16 26 16 26 12 25 12 25 15 27 15 27 1 2 3 1 2 3 11 25 11 25 17 28 17 28 22 29 22 29 11 27 11 27 14 28 14 28 22 30 22 30 21 31 21 31 20 31 20 31 33 34 35 33 34 160.7112 -20.7698 -46.9585 139.1866 5.373 -175.349 -175.4466 3.8313 -0.0339 -179.9599 -179.2075 0.8664 -152.648 27.0249 28.8493 -151.4778 -0.149 -179.808 -178.7398 1.6012 -178.9185 1.0253 -0.3958 179.548 0.5592 -179.2028 -178.9651 1.2729 0.6367 -179.5454 -179.8304 -0.0125 -123.4252 -2.4221 118.25 57.0468 178.0498 -61.278 178.6276 -1.6031 -1.6937 178.0757 -174.6191 4.6126 -1.2521 177.9796 174.5394 -4.6262 0.8088 -178.3568 -0.7102 179.4709 179.3462 -0.4726 -179.987 0.7576 0.7516 -178.5038 -179.1555 0.577 0.1402 179.8727 0.1415 -179.9173 179.285 -0.7738 -0.6003 179.4586 179.6671 -0.2741 178.1471 56.292 -60.1756 -1.9257 -123.7809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.16670959999976 AuxInfo=1/0/N:24,22,21,20,16,15,13,18,23,11,17,14,12,10,19,1,2,3,8,9,7,5,6,4/E:(16,17,18)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1,23.1/rA:35FFFOO1O1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s5s6;s4;;s9s10;s11s12;s4;s10;s11s15;s8;s14s17;s1s2s3s11;s14;s17;s20s21;s7s8;s23;s13;s15;s16;s18;s20;s21;s22;s8;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.111758 0.000000 2.111435 2.116430 0.000000 6.399139 6.311624 6.303445 0.000000 6.306283 5.128657 5.165356 3.971706 0.000000 7.144352 6.432395 6.399323 2.397864 2.163328 0.000000 6.900347 7.238672 8.130316 4.806848 7.708614 6.770646 0.000000 8.628682 9.063427 9.629639 4.928539 8.522464 7.050724 2.305911 0.000000 6.140781 5.290758 5.289878 2.755281 1.221815 1.215228 6.758025 7.407351 0.000000 5.047422 4.996275 4.998688 1.362332 3.595147 2.796972 4.722245 5.404560 2.524945 0.000000 2.412781 2.387258 2.385719 4.160195 4.101076 4.734071 5.881995 7.313239 3.765132 2.802436 0.000000 4.842426 4.306781 4.307544 2.336389 2.296140 2.307912 5.804335 6.687039 1.471073 1.418108 2.429899 0.000000 3.678137 2.978879 2.981045 3.633545 2.706719 3.566129 6.300966 7.532083 2.479331 2.436565 1.395142 1.406707 0.000000 7.119068 7.284572 7.338398 1.414277 5.363559 3.654447 4.119120 3.719051 4.149544 2.419985 5.106480 3.659639 4.846790 0.000000 4.207126 4.666867 4.661603 2.462230 4.747075 4.202000 4.159649 5.108036 3.810232 1.408938 2.430830 2.451577 2.814834 2.923791 0.000000 2.821022 3.494111 3.487687 3.698189 4.940386 4.982782 4.832264 6.170397 4.281464 2.416969 1.412914 2.810604 2.431682 4.304298 1.386172 0.000000 8.216751 8.600192 8.948001 3.709601 7.499099 5.873624 2.901064 1.425468 6.329526 4.384149 6.629339 5.700779 6.692136 2.391027 4.302139 5.542349 0.000000 7.083110 7.315815 7.669954 2.457578 6.147534 4.658213 2.779665 2.476054 4.993041 3.020657 5.326862 4.310328 5.305742 1.393099 3.076224 4.354138 1.405423 0.000000 1.342968 1.343879 1.344507 5.657247 5.020388 6.046076 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-41.6654 4.6426 -7954.0165 -3168.2252 -871.0744 77.2980 58.3454 376.9646 390.5409 -200.3813 280.2871 -1684.6635 -1580.4330 -753.8355 151.5150 -77.5909 209.4114 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.16670959999976 AuxInfo=1/0/N:24,22,21,20,16,15,13,18,23,11,17,14,12,10,19,1,2,3,8,9,7,5,6,4/E:(16,17,18)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1,23.1/rA:35FFFOO1O1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s5s6;s4;;s9s10;s11s12;s4;s10;s11s15;s8;s14s17;s1s2s3s11;s14;s17;s20s21;s7s8;s23;s13;s15;s16;s18;s20;s21;s22;s8;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271743 0.000000 2.260350 2.271041 0.000000 6.406598 6.419291 6.397449 0.000000 6.002115 4.790959 6.119188 4.102756 0.000000 7.070696 6.197901 6.835601 2.683102 2.281938 0.000000 6.454310 7.829700 7.737043 4.902180 7.294592 7.069629 0.000000 8.302789 9.501398 9.163651 4.960827 8.281842 7.406966 2.346807 0.000000 5.938843 5.017045 5.876719 2.888246 1.295211 1.286282 6.654911 7.394338 0.000000 5.050084 5.078831 5.047686 1.386658 3.644571 2.932352 4.824308 5.441723 2.551506 0.000000 2.427945 2.427978 2.429182 4.227624 4.145880 4.775632 5.886319 7.276022 3.761556 2.841873 0.000000 4.720308 4.187002 4.684880 2.418905 2.367226 2.387179 5.747369 6.652745 1.482270 1.426787 2.435312 0.000000 3.543444 2.777392 3.509911 3.716041 2.756097 3.582309 6.209565 7.465587 2.460192 2.467218 1.403710 1.409715 0.000000 7.111082 7.490959 7.247431 1.430513 5.439507 3.993819 4.236423 3.749746 4.275427 2.467073 5.164568 3.730710 4.914535 0.000000 4.311843 4.872532 4.337959 2.468823 4.784513 4.322737 4.403847 5.192421 3.828008 1.421168 2.444986 2.445101 2.824571 2.958136 0.000000 2.992337 3.735317 3.026792 3.738416 4.985469 5.070449 5.006636 6.205918 4.294900 2.453217 1.418673 2.814280 2.443348 4.349593 1.401189 0.000000 8.028701 8.959404 8.600504 3.749622 7.393091 6.251365 2.978653 1.422519 6.386089 4.435280 6.632756 5.716645 6.685596 2.424689 4.373847 5.581919 0.000000 6.896885 7.641620 7.420799 2.474788 6.019540 4.988979 2.876577 2.489847 5.013377 3.052866 5.330611 4.302143 5.287274 1.408932 3.146513 4.398748 1.419470 0.000000 1.421754 1.408915 1.424664 5.727228 5.097462 6.080585 6.857237 8.459721 4.984830 4.341307 1.499652 3.817310 2.526769 6.631889 3.807833 2.516442 7.948652 6.701117 0.000000 8.359358 8.651039 8.263702 2.397777 6.366683 4.544613 5.328068 4.266763 5.141988 3.597032 6.324169 4.795519 6.038822 1.407481 4.083418 5.479046 2.845441 2.476245 7.790767 0.000000 9.161698 9.964468 9.482796 4.218391 8.117834 6.631792 4.378454 2.434078 7.011775 5.157017 7.581130 6.474838 7.564343 2.792782 5.203476 6.505647 1.422495 2.461260 8.949689 2.452276 0.000000 9.302012 9.822715 9.329469 3.691908 7.666723 5.896411 5.365337 3.731553 6.477822 4.816838 7.444062 6.086422 7.283508 2.416572 5.080935 6.458009 2.453604 2.839821 8.875609 1.412417 1.408504 0.000000 7.628310 9.012694 8.788809 5.418734 8.234732 7.741661 1.265867 1.400120 7.500833 5.598154 6.964982 6.662985 7.265393 4.457729 5.210072 5.972850 2.541243 3.055229 7.993608 5.281533 3.776689 4.984820 0.000000 8.634494 10.193337 9.957903 6.941512 9.625189 9.227739 2.444295 2.464821 8.959677 7.099127 8.267790 8.124655 8.645303 5.950086 6.640028 7.281631 3.845805 4.558252 9.171132 6.674544 4.862966 6.193507 1.525403 0.000000 3.828919 2.436116 3.784678 4.574597 2.408820 3.829278 7.077282 8.421486 2.619641 3.444844 2.184607 2.156909 1.092952 5.849794 3.917127 3.445519 7.658646 6.248155 2.770535 6.943381 8.539575 8.224244 8.172134 9.521284 0.000000 5.016580 5.848014 5.059275 2.722272 5.753253 5.026291 4.027447 4.482326 4.720096 2.176134 3.434665 3.436716 3.916962 2.662617 1.092406 2.164016 3.676733 2.682478 4.679375 3.651143 4.439569 4.426336 4.633471 6.038249 5.009486 0.000000 2.842902 4.104691 2.906013 4.626703 6.052463 6.144219 5.131688 6.373510 5.388980 3.441135 2.183920 3.908579 3.434970 5.014174 2.162557 1.094347 5.905919 4.897253 2.722500 6.083365 6.838936 6.912469 6.053941 7.236404 4.354526 2.486714 0.000000 6.093089 6.950152 6.885782 2.755988 5.649968 5.044349 2.154088 2.729812 4.799414 2.896195 4.747576 3.974225 4.771615 2.197653 2.868955 3.905380 2.175595 1.091897 6.036522 3.471094 3.446974 3.931431 2.755022 4.265537 5.701550 2.621876 4.400629 0.000000 8.708650 8.749101 8.369421 2.586433 6.239966 4.190747 6.326996 5.359196 4.985826 3.798490 6.512594 4.822076 6.100851 2.168489 4.454924 5.799895 3.937622 3.453410 7.977086 1.092675 3.454293 2.199220 6.352651 7.761052 6.930714 4.177559 6.473978 4.359324 0.000000 10.065627 10.978183 10.433727 5.314805 9.189559 7.698188 4.893578 2.648453 8.097726 6.238297 8.592852 7.562718 8.630083 3.889673 6.207644 7.468375 2.187474 3.454472 9.927100 3.443085 1.096901 2.174141 4.044134 4.830532 9.612596 5.378062 7.715085 4.351406 4.361440 0.000000 10.292272 10.750152 10.187410 4.566808 8.473909 6.550819 6.401594 4.602127 7.265750 5.735886 8.378520 6.967214 8.190852 3.412565 6.025722 7.395791 3.443279 3.934338 9.809574 2.172759 2.169364 1.094548 5.924838 7.028101 9.112218 5.359669 7.831894 5.025865 2.536783 2.496200 0.000000 9.271256 10.508855 10.105709 5.800633 9.225568 8.244604 3.223038 1.022153 8.316178 6.378040 8.266865 7.617519 8.463991 4.500513 6.128739 7.158983 2.076551 3.370589 9.445394 4.766094 2.543005 3.947250 2.066985 2.535041 9.425969 5.351673 7.277492 3.732875 5.843623 2.310024 4.634067 0.000000 9.610449 11.145101 10.818573 7.441749 10.389961 9.799478 3.366858 2.576275 9.652503 7.751587 9.127373 8.861737 9.479870 6.306522 7.324773 8.073221 3.990336 4.981266 10.089664 6.820126 4.723739 6.119928 2.218306 1.103818 10.387700 6.623814 8.023424 4.909920 7.911543 4.444843 6.824593 2.192571 0.000000 8.334143 10.075024 9.710139 7.423193 10.030698 9.752211 2.742210 3.206207 9.383821 7.404895 8.237833 8.416436 8.781623 6.497917 6.752845 7.218051 4.513862 5.113724 8.998449 7.283468 5.558759 6.859947 2.153137 1.103333 9.665862 6.134164 7.014976 4.725279 8.357901 5.545457 7.706292 3.327010 1.795264 0.000000 8.876638 10.378221 10.367951 7.342937 9.655449 9.428029 2.765488 3.181422 9.112342 7.488975 8.594167 8.380835 8.879724 6.458941 7.153491 7.747922 4.491254 5.066178 9.463675 7.259175 5.557715 6.851954 2.153140 1.103740 9.672804 6.684686 7.776761 4.648699 8.329451 5.563243 7.706801 3.295676 1.794195 1.775134 0.000000 0.3022136 0.1272921 0.1021496 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= 253 253 253 253 253 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 72927 LenC2= 11254 LenP2D= 35438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.44D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 253 253 253 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1285.99157579737 -1286.04221382748 -0.050638030108 -1283.55176085243 2.490452975049 -1286.26275208940 -2.710991236969 -1286.18333134033 0.079420749076 -1286.41828200771 -0.234950667382 -1286.46380193648 -0.045519928773 -1286.52290581347 -0.059103876993 -1286.52675803103 -0.003852217557 -1286.52761841318 -0.000860382149 -1286.52767053989 -0.000052126712 -1286.52768792977 -0.000017389879 -1286.52777619646 -0.000088266692 -1286.52777215819 0.000004038274 -1286.52777688520 -0.000004727007 -1286.52777688854 -0.000000003346 -1286.52777704732 -0.000000158778 -1286.52777706764 -0.000000020320 -1286.52777706829 -0.000000000653 -1286.52777706848 -0.000000000183 -1286.52777706853 -0.000000000055 -1286.52777707 21 1.282576597034e+03 -7.051041064905e+03 2.466023504199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845119. IVT= 227696 IEndB= 227696 NGot= 939524096 MDV= 345774570 LenX= 345774570 LenY= 345705485 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.55591334e+00 1.44634156e+00 -1.48045210e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 9 9 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.017273717 0.051058169 -0.047507301 0.015649888 0.020277751 0.070000671 0.038787509 -0.059235293 -0.023738923 -0.015951573 0.005594869 -0.007247149 0.082267434 -0.023466637 0.050484120 -0.082551784 -0.052423061 0.012952678 0.073248685 0.001016818 0.013411928 0.004971154 0.001063320 0.002524028 0.007551518 0.054425206 -0.043934192 0.005989520 -0.006663621 0.006544677 -0.002769955 0.006865699 -0.005858132 0.011181598 0.018443362 -0.012239839 0.006703943 -0.010914320 0.010748421 0.002343235 -0.011252528 -0.001354271 -0.010013639 0.000287293 -0.002870387 0.010341616 0.008430689 -0.005369480 -0.010159971 0.013417883 -0.001414205 0.008309734 0.005519557 0.007349860 -0.031344129 -0.011616001 0.002181774 -0.001296097 -0.004347854 -0.001027143 -0.001614646 0.003680546 0.000615766 -0.007120895 -0.008978157 -0.005189795 -0.069587296 -0.012620952 -0.015996967 -0.002080642 0.020034588 0.004427016 -0.004203854 0.001343012 -0.002262502 0.000931703 -0.000749686 0.000716632 0.001782388 -0.000636478 0.000743325 -0.004127412 -0.002449403 -0.002163587 0.001864337 -0.001863316 0.000470848 -0.005554214 0.002966083 -0.001327982 -0.001628432 -0.001015140 -0.000860834 0.001079945 0.001980317 0.000552407 -0.002744781 -0.001537965 -0.004548799 0.000744824 -0.003638788 -0.000784107 -0.003725995 -0.002995960 0.001971445 0.082551784 0.023082550 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1286.56957553272 -1286.56962286702 -0.000047334294 -1286.56962231816 0.000000548857 -1286.56962286937 -0.000000551205 -1286.56962307397 -0.000000204607 -1286.56962320676 -0.000000132786 -1286.56962321602 -0.000000009259 -1286.56962321613 -0.000000000107 -1286.56962321618 -0.000000000050 -1286.56962321618 -0.000000000001 -1286.56962322 10 1.280877866571e+03 -6.986764012643e+03 2.434967055759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845119. IVT= 227696 IEndB= 227696 NGot= 939524096 MDV= 345774570 LenX= 345774570 LenY= 345705485 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= 34453 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V -24.314701 -24.306960 -24.306290 -18.840699 -18.804726 -18.802236 -18.760130 -14.216845 -14.069675 -10.161241 -10.032379 -10.026060 -9.996894 -9.993845 -9.986660 -9.965773 -9.960028 -9.959706 -9.951183 -9.938091 -9.936438 -9.930477 -9.930402 -9.924916 -1.194440 -1.121236 -1.113940 -1.112400 -1.026593 -0.975203 -0.957424 -0.889379 -0.841325 -0.804672 -0.769717 -0.745122 -0.722216 -0.711194 -0.683847 -0.666084 -0.655999 -0.614567 -0.603266 -0.580825 -0.569960 -0.549119 -0.540285 -0.527526 -0.520610 -0.516666 -0.482874 -0.477925 -0.475415 -0.470554 -0.464912 -0.456288 -0.440118 -0.437026 -0.433718 -0.427319 -0.416135 -0.411101 -0.397142 -0.394410 -0.392398 -0.385130 -0.384474 -0.375201 -0.368665 -0.367987 -0.366340 -0.364164 -0.354596 -0.351717 -0.348724 -0.345851 -0.331941 -0.326953 -0.290543 -0.280416 -0.270041 -0.264441 -0.256540 -0.240511 -0.233753 -0.226934 -0.221773 -0.140440 -0.091232 -0.077815 -0.071499 -0.061417 -0.025519 0.014426 0.023542 0.028209 0.030282 0.038978 0.059068 0.075263 0.077218 0.092201 0.096279 0.097684 0.104595 0.115748 0.122173 0.126380 0.133634 0.144584 0.147773 0.149337 0.152065 0.157962 0.168924 0.174324 0.178733 0.191002 0.199099 0.202115 0.215694 0.228381 0.229330 0.235736 0.240166 0.244143 0.253805 0.254906 0.263652 0.271013 0.278050 0.279973 0.288882 0.296507 0.298736 0.302792 0.308460 0.318223 0.321707 0.327780 0.335670 0.339033 0.348491 0.351873 0.353216 0.357219 0.362623 0.366912 0.373383 0.376120 0.381916 0.388135 0.395560 0.404306 0.407134 0.415408 0.422646 0.431081 0.445340 0.457065 0.477866 0.480973 0.493211 0.497960 0.501470 0.514452 0.527231 0.537471 0.549057 0.556885 0.574212 0.581569 0.591001 0.596532 0.609684 0.616657 0.626502 0.638810 0.644362 0.651258 0.671979 0.686112 0.706045 0.718430 0.731564 0.748650 0.752567 0.759377 0.766432 0.769589 0.776195 0.793488 0.801533 0.821708 0.823418 0.870094 0.875493 0.887560 0.903727 0.905340 0.922840 0.930055 0.943166 0.949191 0.955400 0.966406 0.967433 1.003533 1.008424 1.014943 1.036544 1.047279 1.065305 1.073640 1.079605 1.088237 1.110208 1.123640 1.134631 1.149992 1.178907 1.194744 1.199347 1.212810 1.254627 1.316092 1.333465 1.364243 1.394302 1.427695 1.453104 1.565227 1.657562 1.710009 1.767273 1.801475 1.858193 2.185695 22.191894 22.273885 22.384192 22.386367 22.509951 22.516696 22.539086 22.550925 22.589820 22.617345 22.624529 22.660793 22.682776 22.739005 22.748430 31.330672 31.466937 41.448567 41.519895 41.534753 41.553236 52.891743 52.930767 53.057105 37.166524 37.166953 37.167050 29.114595 29.116582 29.116863 29.117392 22.047104 22.044718 15.964944 15.958896 15.956315 15.956283 15.953215 15.956913 15.952912 15.952925 15.954448 15.953702 15.955815 15.954751 15.952380 15.954619 15.955085 3.297400 3.864747 2.493091 3.883396 2.560600 2.446833 2.821562 2.112419 1.623380 1.610931 1.871261 1.781170 1.669199 1.721091 1.603263 2.098974 2.079435 1.969744 1.618559 1.613809 2.072765 1.701711 1.560751 2.402508 2.704955 2.231043 1.737213 1.633974 2.094895 1.304652 1.786284 1.664214 2.152764 1.495760 1.343035 1.140886 1.923188 1.263702 2.400823 2.705954 2.485469 1.426454 1.330815 1.532181 2.609055 2.150199 2.275506 2.498046 1.759077 2.575802 3.502743 1.675946 1.919961 1.607058 1.692746 1.338308 2.372860 1.625655 2.349323 2.170140 2.078202 2.336169 1.674295 2.497726 1.805354 1.730672 1.814698 1.613163 1.992901 2.653565 1.875170 2.629436 2.493568 3.948757 2.406313 1.800032 1.902413 2.117434 2.418246 1.428936 1.431353 1.358338 1.512067 1.319455 1.428647 2.125038 1.401590 1.252670 1.845858 1.999692 1.913878 2.252240 1.438480 1.474198 2.498679 1.592211 1.983446 1.352158 2.140042 1.546185 1.266200 1.358719 1.365293 1.575558 1.668468 1.438142 1.272778 1.650611 1.763125 1.675668 1.540331 1.773218 1.559634 2.062686 1.629959 1.677701 1.769228 1.904702 2.104107 2.207158 1.943646 2.174193 1.756385 1.943665 2.001621 1.736827 2.197520 2.094669 1.973063 1.717037 1.734196 1.885462 2.218783 1.709172 1.891955 2.283627 2.977809 2.431998 2.209541 2.183989 2.239692 2.120697 2.211623 2.150502 2.477333 2.098069 2.636566 3.073534 3.036348 2.238436 2.215511 2.106406 2.178497 2.459671 2.262116 2.423770 2.757585 2.325639 2.433489 2.468837 2.328098 2.518638 2.675430 2.953539 2.746874 2.870586 2.743063 2.583849 3.005330 2.555938 2.521414 3.269637 2.607428 2.888301 2.894452 2.923567 2.883739 2.946532 2.961140 3.241240 3.048815 2.945758 2.874139 2.929856 3.031680 3.040833 2.531598 3.084147 2.625001 3.026367 3.400853 3.182105 2.937520 2.853397 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0.335791 0.259836 -0.493075 0.362853 -0.297568 -0.314101 0.515810 -0.479144 0.259829 -0.404019 -0.470797 -0.165048 0.228253 -0.777605 0.314210 0.285099 0.266950 0.347095 0.273426 0.228606 0.237361 0.309894 0.214661 0.262747 0.264273 0.00000 -3.53730989e+00 1.22754080e+00 -1.82728761e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.9909 3.1201 -4.6445 10.5898 -117.8536 -140.7742 -144.5161 -13.8673 4.5512 8.6933 16.5277 -6.3929 -10.1348 -13.8673 4.5512 8.6933 -288.7529 82.5076 -19.0022 -85.1514 48.7181 -22.3844 -23.6884 35.8001 -44.9263 5.0633 -7866.8931 -3198.8203 -1124.3112 23.2177 57.6547 314.2448 361.1224 -286.1011 304.6403 -1652.8739 -1623.7489 -781.8408 146.5436 -84.4028 218.8623 0 -1286.5696232 3.988E-9 1.536E-5 12.2879486,-4.7529836,-7.534965,-10.3100187,3.383703,6.4632374 C01 [X(C15H11F3N2O4)] -3.5373099 1.2275408 -1.8272876 @ -0.000004646 0.000016307 -0.000015834 0.000005355 -0.000010815 -0.000010624 0.000028529 0.000000123 -0.000048426 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0.000001545 0.000000474 -0.000000564 -0.000000794 0.000004526 -0.000005108 0.000002064 -0.000001679 0.000012700 0.000010680 0.000004383 0.000004540 0.000005911 0.000003590 -0.000000857 0.000003402 329.16670959999976 AuxInfo=1/0/N:24,22,21,20,16,15,13,18,23,11,17,14,12,10,19,1,2,3,8,9,7,5,6,4/E:(16,17,18)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1,23.1/rA:35FFFOO1O1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s5s6;s4;;s9s10;s11s12;s4;s10;s11s15;s8;s14s17;s1s2s3s11;s14;s17;s20s21;s7s8;s23;s13;s15;s16;s18;s20;s21;s22;s8;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000247066 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H11F3N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 329.16670959999976 0 1 AuxInfo=1/0/N:24,22,21,20,16,15,13,18,23,11,17,14,12,10,19,1,2,3,8,9,7,5,6,4/E:(16,17,18)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1,23.1/rA:35FFFOO1O1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s5s6;s4;;s9s10;s11s12;s4;s10;s11s15;s8;s14s17;s1s2s3s11;s14;s17;s20s21;s7s8;s23;s13;s15;s16;s18;s20;s21;s22;s8;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11330.inp" -scrdir="/scratch/" chk=000247066-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 000247066 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 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000035 0.077340 0.015528 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.385485e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1984.3495397125 262 620 262 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.16670959999976 AuxInfo=1/0/N:24,22,21,20,16,15,13,18,23,11,17,14,12,10,19,1,2,3,8,9,7,5,6,4/E:(16,17,18)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1,23.1/rA:35FFFOO1O1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s5s6;s4;;s9s10;s11s12;s4;s10;s11s15;s8;s14s17;s1s2s3s11;s14;s17;s20s21;s7s8;s23;s13;s15;s16;s18;s20;s21;s22;s8;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271744 0.000000 2.260350 2.271041 0.000000 6.406597 6.419291 6.397449 0.000000 6.002115 4.790959 6.119187 4.102755 0.000000 7.070696 6.197901 6.835600 2.683102 2.281937 0.000000 6.454309 7.829699 7.737042 4.902179 7.294591 7.069629 0.000000 8.302788 9.501398 9.163651 4.960827 8.281841 7.406966 2.346807 0.000000 5.938843 5.017045 5.876719 2.888246 1.295211 1.286281 6.654911 7.394338 0.000000 5.050085 5.078831 5.047686 1.386658 3.644570 2.932352 4.824308 5.441723 2.551506 0.000000 2.427946 2.427979 2.429182 4.227623 4.145879 4.775631 5.886318 7.276022 3.761556 2.841873 0.000000 4.720308 4.187002 4.684880 2.418904 2.367225 2.387178 5.747368 6.652745 1.482270 1.426787 2.435312 0.000000 3.543444 2.777391 3.509910 3.716042 2.756096 3.582309 6.209564 7.465586 2.460193 2.467218 1.403709 1.409716 0.000000 7.111082 7.490958 7.247431 1.430512 5.439506 3.993819 4.236423 3.749746 4.275427 2.467072 5.164568 3.730710 4.914535 0.000000 4.311844 4.872533 4.337960 2.468822 4.784512 4.322737 4.403846 5.192421 3.828008 1.421168 2.444987 2.445101 2.824571 2.958136 0.000000 2.992337 3.735317 3.026792 3.738416 4.985468 5.070449 5.006635 6.205918 4.294900 2.453217 1.418673 2.814281 2.443348 4.349592 1.401189 0.000000 8.028700 8.959404 8.600503 3.749621 7.393090 6.251365 2.978652 1.422518 6.386089 4.435280 6.632755 5.716645 6.685596 2.424689 4.373846 5.581918 0.000000 6.896884 7.641620 7.420799 2.474787 6.019539 4.988979 2.876577 2.489847 5.013377 3.052866 5.330610 4.302142 5.287274 1.408932 3.146512 4.398748 1.419470 0.000000 1.421755 1.408915 1.424664 5.727227 5.097462 6.080584 6.857237 8.459721 4.984830 4.341307 1.499652 3.817310 2.526768 6.631888 3.807833 2.516442 7.948651 6.701116 0.000000 8.359358 8.651039 8.263701 2.397777 6.366682 4.544613 5.328068 4.266764 5.141987 3.597032 6.324168 4.795518 6.038822 1.407481 4.083417 5.479045 2.845442 2.476244 7.790767 0.000000 9.161698 9.964468 9.482796 4.218390 8.117834 6.631793 4.378454 2.434078 7.011775 5.157017 7.581130 6.474837 7.564343 2.792783 5.203475 6.505647 1.422495 2.461259 8.949689 2.452277 0.000000 9.302012 9.822715 9.329469 3.691907 7.666722 5.896411 5.365336 3.731553 6.477821 4.816837 7.444061 6.086421 7.283507 2.416572 5.080934 6.458008 2.453604 2.839820 8.875608 1.412417 1.408503 0.000000 7.628309 9.012694 8.788809 5.418733 8.234732 7.741661 1.265867 1.400120 7.500833 5.598154 6.964982 6.662985 7.265393 4.457729 5.210072 5.972849 2.541243 3.055229 7.993608 5.281533 3.776689 4.984819 0.000000 8.634494 10.193337 9.957903 6.941511 9.625188 9.227738 2.444295 2.464821 8.959677 7.099127 8.267790 8.124654 8.645303 5.950086 6.640028 7.281631 3.845805 4.558252 9.171132 6.674544 4.862966 6.193506 1.525402 0.000000 3.828920 2.436116 3.784677 4.574597 2.408820 3.829277 7.077282 8.421485 2.619642 3.444844 2.184606 2.156910 1.092952 5.849793 3.917127 3.445519 7.658646 6.248155 2.770534 6.943381 8.539575 8.224243 8.172134 9.521284 0.000000 5.016580 5.848014 5.059275 2.722272 5.753253 5.026291 4.027448 4.482326 4.720096 2.176134 3.434665 3.436717 3.916962 2.662616 1.092406 2.164015 3.676733 2.682478 4.679375 3.651143 4.439570 4.426336 4.633471 6.038249 5.009486 0.000000 2.842901 4.104691 2.906013 4.626703 6.052462 6.144219 5.131687 6.373511 5.388980 3.441135 2.183920 3.908579 3.434969 5.014173 2.162557 1.094347 5.905918 4.897253 2.722499 6.083365 6.838937 6.912469 6.053941 7.236404 4.354526 2.486714 0.000000 6.093088 6.950152 6.885782 2.755988 5.649967 5.044349 2.154088 2.729812 4.799414 2.896195 4.747576 3.974225 4.771615 2.197653 2.868955 3.905380 2.175594 1.091897 6.036522 3.471095 3.446974 3.931430 2.755022 4.265537 5.701550 2.621876 4.400629 0.000000 8.708650 8.749101 8.369422 2.586433 6.239965 4.190748 6.326995 5.359196 4.985826 3.798490 6.512594 4.822076 6.100852 2.168489 4.454924 5.799895 3.937622 3.453410 7.977086 1.092674 3.454293 2.199219 6.352651 7.761052 6.930715 4.177559 6.473979 4.359324 0.000000 10.065627 10.978183 10.433727 5.314804 9.189559 7.698188 4.893578 2.648453 8.097726 6.238297 8.592851 7.562718 8.630082 3.889673 6.207643 7.468375 2.187474 3.454472 9.927099 3.443085 1.096901 2.174140 4.044134 4.830533 9.612596 5.378062 7.715085 4.351405 4.361439 0.000000 10.292271 10.750153 10.187411 4.566808 8.473909 6.550820 6.401594 4.602127 7.265750 5.735886 8.378520 6.967213 8.190853 3.412565 6.025722 7.395791 3.443279 3.934337 9.809574 2.172760 2.169364 1.094548 5.924838 7.028100 9.112218 5.359670 7.831895 5.025865 2.536782 2.496199 0.000000 9.271256 10.508855 10.105709 5.800633 9.225567 8.244604 3.223038 1.022153 8.316178 6.378040 8.266864 7.617519 8.463991 4.500513 6.128739 7.158983 2.076551 3.370589 9.445394 4.766095 2.543005 3.947250 2.066985 2.535040 9.425969 5.351674 7.277492 3.732874 5.843623 2.310025 4.634067 0.000000 9.610448 11.145101 10.818573 7.441749 10.389960 9.799478 3.366859 2.576275 9.652503 7.751587 9.127373 8.861737 9.479870 6.306522 7.324773 8.073222 3.990336 4.981267 10.089664 6.820126 4.723739 6.119928 2.218306 1.103818 10.387700 6.623814 8.023424 4.909920 7.911542 4.444843 6.824593 2.192571 0.000000 8.334142 10.075025 9.710139 7.423193 10.030698 9.752212 2.742211 3.206207 9.383822 7.404896 8.237834 8.416436 8.781623 6.497917 6.752845 7.218052 4.513862 5.113725 8.998449 7.283469 5.558759 6.859947 2.153137 1.103334 9.665862 6.134165 7.014977 4.725279 8.357900 5.545457 7.706292 3.327010 1.795264 0.000000 8.876637 10.378221 10.367951 7.342936 9.655448 9.428028 2.765488 3.181421 9.112342 7.488975 8.594166 8.380834 8.879723 6.458940 7.153490 7.747922 4.491253 5.066178 9.463675 7.259175 5.557715 6.851953 2.153140 1.103740 9.672804 6.684686 7.776760 4.648698 8.329450 5.563243 7.706800 3.295675 1.794195 1.775134 0.000000 C15H11F3N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.16670959999976 AuxInfo=1/0/N:24,22,21,20,16,15,13,18,23,11,17,14,12,10,19,1,2,3,8,9,7,5,6,4/E:(16,17,18)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1,23.1/rA:35FFFOO1O1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;s5s6;s4;;s9s10;s11s12;s4;s10;s11s15;s8;s14s17;s1s2s3s11;s14;s17;s20s21;s7s8;s23;s13;s15;s16;s18;s20;s21;s22;s8;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3022136 0.1272921 0.1021496 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= 13861 NPrTT= 72927 LenC2= 11254 LenP2D= 35438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.44D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 253 253 253 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1285.99628547480 -1286.05888828494 -0.062602810136 -1283.63288405649 2.426004228447 -1286.22664296708 -2.593758910586 -1285.97511676275 0.251526204321 -1286.51159950744 -0.536482744687 -1286.55277156540 -0.041172057962 -1286.56729346320 -0.014521897799 -1286.56919744008 -0.001903976873 -1286.56939340480 -0.000195964722 -1286.56944299688 -0.000049592086 -1286.56944856064 -0.000005563761 -1286.56955650381 -0.000107943163 -1286.56948497884 0.000071524963 -1286.56956372846 -0.000078749618 -1286.56956752610 -0.000003797639 -1286.56956759603 -0.000000069933 -1286.56956788570 -0.000000289667 -1286.56956791714 -0.000000031437 -1286.56956791914 -0.000000002006 -1286.56956791934 -0.000000000191 -1286.56956791940 -0.000000000065 -1286.56956791945 -0.000000000046 -1286.56956792 23 1.280878002248e+03 -6.986764696471e+03 2.434967586591e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845547. IVT= 228124 IEndB= 228124 NGot= 939524096 MDV= 345774142 LenX= 345774142 LenY= 345705057 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602628078. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 5.99D+02 1.01D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 5.89D+02 1.01D+01. 105 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 1.35D+00 8.89D-02. 105 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 1.73D-03 3.31D-03. 96 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 4.68D-07 5.17D-05. 23 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 4.86D-11 4.54D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 7.75D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 542 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.593 5.113 220.131 -29.722 -9.224 137.384 492.667 49.572 448.117 -109.828 -27.764 278.460 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3336.200S 2018-01-29T01:56:38.000+01:00 -24.31470 -24.30696 -24.30629 -18.84069 -18.80472 -18.80223 -18.76013 -14.21684 -14.06968 -10.16124 -10.03238 -10.02605 -9.99689 -9.99384 -9.98666 -9.96577 -9.96002 -9.95970 -9.95117 -9.93809 -9.93644 -9.93048 -9.93040 -9.92492 -1.19444 -1.12123 -1.11394 -1.11240 -1.02659 -0.97520 -0.95742 -0.88938 -0.84132 -0.80467 -0.76971 -0.74512 -0.72222 -0.71119 -0.68385 -0.66608 -0.65599 -0.61456 -0.60326 -0.58082 -0.56996 -0.54912 -0.54028 -0.52752 -0.52061 -0.51666 -0.48287 -0.47793 -0.47541 -0.47055 -0.46491 -0.45629 -0.44012 -0.43702 -0.43372 -0.42732 -0.41613 -0.41110 -0.39714 -0.39441 -0.39239 -0.38513 -0.38447 -0.37520 -0.36866 -0.36799 -0.36634 -0.36416 -0.35459 -0.35172 -0.34872 -0.34585 -0.33193 -0.32695 -0.29054 -0.28041 -0.27004 -0.26443 -0.25654 -0.24051 -0.23375 -0.22693 -0.22177 -0.14044 -0.09123 -0.07781 -0.07150 -0.06142 -0.02552 0.01443 0.02354 0.02821 0.03028 0.03898 0.05907 0.07526 0.07722 0.09221 0.09628 0.09769 0.10460 0.11575 0.12217 0.12638 0.13364 0.14459 0.14778 0.14934 0.15207 0.15797 0.16894 0.17433 0.17874 0.19101 0.19911 0.20214 0.21570 0.22839 0.22933 0.23579 0.24022 0.24417 0.25380 0.25491 0.26365 0.27102 0.27806 0.27998 0.28892 0.29651 0.29875 0.30282 0.30845 0.31824 0.32170 0.32777 0.33569 0.33904 0.34849 0.35188 0.35322 0.35723 0.36260 0.36691 0.37339 0.37612 0.38192 0.38812 0.39554 0.40434 0.40716 0.41543 0.42264 0.43111 0.44533 0.45705 0.47786 0.48097 0.49324 0.49797 0.50147 0.51446 0.52721 0.53746 0.54903 0.55688 0.57422 0.58156 0.59100 0.59653 0.60968 0.61666 0.62653 0.63881 0.64438 0.65129 0.67197 0.68613 0.70605 0.71845 0.73157 0.74866 0.75259 0.75938 0.76644 0.76960 0.77619 0.79349 0.80153 0.82171 0.82343 0.87011 0.87549 0.88757 0.90372 0.90535 0.92286 0.93005 0.94315 0.94921 0.95540 0.96641 0.96745 1.00350 1.00850 1.01498 1.03654 1.04732 1.06530 1.07364 1.07961 1.08824 1.11024 1.12363 1.13465 1.15005 1.17896 1.19478 1.19936 1.21284 1.25463 1.31615 1.33349 1.36424 1.39432 1.42769 1.45309 1.56523 1.65758 1.71001 1.76724 1.80148 1.85814 2.18567 22.19190 22.27389 22.38419 22.38637 22.50996 22.51670 22.53909 22.55093 22.58982 22.61735 22.62453 22.66080 22.68278 22.73901 22.74843 31.33068 31.46693 41.44857 41.51990 41.53476 41.55324 52.89174 52.93077 53.05711 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 F F F O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.162325 -0.158273 -0.165792 -0.257219 -0.199931 -0.168661 -0.253960 -0.460527 0.010050 0.251320 0.335884 0.259877 -0.493394 0.362811 -0.297643 -0.314205 0.515767 -0.479098 0.259910 -0.403963 -0.470778 -0.165044 0.228322 -0.777641 0.314317 0.285144 0.266980 0.347078 0.273426 0.228598 0.237362 0.309901 0.214671 0.262760 0.264281 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 F F F O O O O N N C C C C C C C C C C C C C C C -0.162325 -0.158273 -0.165792 -0.257219 -0.199931 -0.168661 -0.253960 -0.150626 0.010050 0.251320 0.335884 0.259877 -0.179077 0.362811 -0.012498 -0.047226 0.515767 -0.132020 0.259910 -0.130537 -0.242180 0.072317 0.228322 -0.035930 0.00000 3.78203213e+00 -9.68380507e-01 -1.45521523e+00 2.65593205e+02 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