Gaussian 09 GINC-KIMIK2024 CBGUSER 000266040 EM64L-G09RevD.01 4-Mar-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 286.1748999999998 0 1 AuxInfo=1/0/N:14,22,21,20,19,18,17,10,9,8,7,11,13,12,16,15,6,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:35OOO1O1O1NC3C3C3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s3s8s10;s4s7;s5s8;s6;s1s12;s2s13s15;s9;s10;s17;s18s19;s1;s2;s14;s14;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30110.inp" -scrdir="/scratch/" chk=000266040.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 000266040 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 12 13 14 14 14 15 17 17 18 18 19 19 20 21 21 21 22 22 22 15 21 16 22 11 12 13 7 9 14 8 12 11 13 10 17 11 18 15 16 23 24 25 16 19 26 20 27 20 28 29 30 31 32 33 34 35 1.3784 1.4579 1.3467 1.4622 1.2145 1.208 1.2049 1.3755 1.4312 1.4852 1.3793 1.5463 1.4703 1.4699 1.4082 1.4154 1.4891 1.4099 1.4749 1.5339 1.11 1.1045 1.1066 1.3648 1.3882 1.0909 1.3879 1.0971 1.4064 1.0917 1.089 1.0956 1.0919 1.0949 1.0968 1.0936 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 15 16 7 7 9 6 6 8 7 7 11 6 6 10 9 9 11 3 3 8 4 4 7 5 5 8 6 6 6 23 23 24 1 1 12 2 2 13 9 9 19 10 10 20 17 17 20 18 18 19 1 1 1 30 30 31 2 2 2 33 33 34 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 9 14 14 8 12 12 11 13 13 10 17 17 11 18 18 8 10 10 7 15 15 8 16 16 23 24 25 24 25 25 12 16 16 13 15 15 19 26 26 20 27 27 20 28 28 19 29 29 30 31 32 31 32 32 33 34 35 34 35 35 113.8471 117.7692 120.2973 119.906 119.7894 122.4432 119.2006 118.3559 121.6605 120.8259 117.5102 119.1102 121.1231 119.7664 121.9125 119.4349 118.6511 124.4715 121.5123 113.9833 121.1674 125.3463 113.4862 126.672 120.1107 113.1534 110.5158 111.8557 110.9492 108.3387 107.3863 107.6277 116.8569 121.6585 121.3103 123.4245 117.8434 118.7149 119.7075 120.4297 119.8626 120.6498 118.1202 121.2298 120.7877 119.7152 119.4972 119.6533 120.4523 119.8944 101.552 109.9752 109.9222 111.4284 111.4873 111.9928 100.963 110.3958 110.1162 111.7297 111.9756 111.2276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 15 15 15 22 22 16 16 16 9 9 14 14 7 7 14 14 7 7 7 9 9 9 6 6 12 12 6 6 8 8 7 7 13 13 7 7 11 11 6 6 17 17 6 6 10 10 9 9 18 18 9 9 11 11 4 4 7 7 5 5 8 8 1 1 12 12 9 9 26 26 10 10 27 27 17 17 28 28 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 15 15 21 21 21 16 16 22 22 22 7 7 7 7 9 9 9 9 14 14 14 14 14 14 8 8 8 8 12 12 12 12 11 11 11 11 13 13 13 13 10 10 10 10 17 17 17 17 11 11 11 11 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 12 16 30 31 32 13 15 33 34 35 8 12 8 12 10 17 10 17 23 24 25 23 24 25 11 13 11 13 4 15 4 15 3 10 3 10 5 16 5 16 11 18 11 18 19 26 19 26 3 8 3 8 20 27 20 27 1 16 1 16 2 15 2 15 2 13 2 13 20 28 20 28 19 29 19 29 18 29 18 29 77.3843 -107.3538 -179.5066 62.3905 -61.3589 2.5583 -178.9746 178.3082 59.9907 -63.2099 2.7324 -177.1109 -178.2535 1.9032 -4.3245 175.4783 176.6602 -3.537 -65.9877 173.2121 53.0176 113.0315 -7.7688 -127.9632 4.0715 -176.6113 -176.0839 3.2333 26.761 -153.302 -153.0887 26.8483 169.4801 -8.4547 -9.8588 172.2064 145.1914 -31.8765 -35.4639 147.4682 -0.7374 179.7081 179.4571 -0.0975 -179.6205 0.2168 0.181 -179.9817 -171.2263 6.7766 8.3316 -173.6655 -0.0686 179.7814 -179.6377 0.2123 -32.3929 152.3276 147.6732 -27.6063 32.4319 -146.0226 -150.2865 31.259 5.1854 -176.2733 -179.7627 -1.2214 -0.1002 179.8541 -179.9383 0.0159 0.1504 -179.917 -179.695 0.2377 -0.0654 -179.9985 179.9802 0.0472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 210 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= 12561 NPrTT= 65481 LenC2= 10981 LenP2D= 35487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.28D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00319 0.00549 0.00792 0.00947 0.01053 0.01174 0.01317 0.01533 0.01548 0.01642 0.01684 0.01849 0.01880 0.01951 0.02001 0.02040 0.02079 0.02125 0.02129 0.02145 0.02175 0.02219 0.03663 0.04242 0.04299 0.07254 0.07586 0.10041 0.10118 0.10688 0.10718 0.15479 0.15804 0.15938 0.15970 0.15986 0.16001 0.16011 0.16046 0.16076 0.16094 0.16112 0.16201 0.16914 0.21713 0.22039 0.22711 0.24044 0.24307 0.24515 0.24654 0.24768 0.24878 0.24939 0.25076 0.25245 0.25492 0.26107 0.27092 0.28289 0.29355 0.32510 0.32817 0.32992 0.33222 0.33941 0.34010 0.34039 0.34124 0.34174 0.34273 0.34383 0.34535 0.34597 0.34624 0.34931 0.35063 0.35412 0.36387 0.37010 0.38353 0.39623 0.40690 0.41777 0.43927 0.44693 0.46360 0.46790 0.47218 0.47958 0.48882 0.51069 0.51558 0.63155 0.71752 0.77956 0.97747 1.01668 RFO step: Lambda=-7.64755038D-08. 1 2 3 0.00185813 0.00000229 0.00000000 0.00000177 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.63308 2.80682 2.58620 2.81076 2.40431 2.41695 2.40298 2.62739 2.68959 2.81826 2.65704 2.87960 2.79620 2.79833 2.69566 2.69315 2.81520 2.67878 2.77342 2.85222 2.08350 2.08268 2.06850 2.63297 2.65573 2.06422 2.65260 2.06904 2.68278 2.06994 2.06844 2.07858 2.09042 2.08152 2.07925 2.08333 2.07737 2.05404 2.13423 2.09011 2.14771 2.04206 2.12640 2.06575 2.08995 2.11482 2.08740 2.08090 2.09009 2.10986 2.08324 2.11676 2.08787 2.07844 2.17666 2.11507 1.99145 2.11520 2.10983 2.05814 2.14741 2.07442 2.06071 1.94656 1.88374 1.92473 1.92397 1.87808 1.90676 2.09031 2.08208 2.10893 2.13834 2.05009 2.08553 2.09441 2.11021 2.07797 2.11034 2.04088 2.13195 2.10768 2.08079 2.09468 2.08266 2.10312 2.09740 1.82527 1.91980 1.92964 1.91856 1.93485 1.93303 1.80401 1.93819 1.92330 1.93709 1.95086 1.90887 1.12338 -2.08319 3.09324 1.03385 -1.10648 0.33923 -2.94878 2.82593 0.74779 -1.37015 0.19879 -2.89259 -2.85288 0.33893 -0.20687 2.93541 2.85014 -0.29076 -1.73702 2.43032 0.34863 1.49219 -0.62365 -2.70535 0.01871 -3.13480 3.10941 -0.04410 0.22398 -2.91125 -2.86848 0.27947 2.93717 -0.20826 -0.19254 2.94521 2.82821 -0.27451 -0.32507 2.85539 0.00210 -3.12334 -3.14017 0.01757 3.13343 -0.04570 -0.00747 3.09658 -2.94897 0.19632 0.17656 -2.96133 -0.01206 3.12308 -3.13787 -0.00272 -0.24429 2.96331 2.89097 -0.18462 0.25943 -2.73288 -2.91937 0.37151 0.07223 3.07201 -3.13506 -0.13528 -0.00840 3.12577 -3.11315 0.02102 -0.00370 -3.14123 -3.13850 0.00715 0.01404 -3.13160 -3.12007 0.01748 0.00004 0.00001 0.00000 -0.00001 0.00005 0.00001 0.00002 0.00004 -0.00003 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00005 -0.00001 -0.00002 -0.00008 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00013 -0.00008 0.00002 -0.00004 -0.00003 -0.00002 0.00001 -0.00001 0.00007 0.00002 -0.00008 0.00006 0.00005 -0.00003 -0.00002 0.00000 -0.00003 0.00001 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0.00016 0.00033 0.00022 -0.00041 -0.00021 -0.00044 -0.00024 0.00020 0.00033 0.00023 0.00037 0.00079 0.00066 0.00059 0.00046 0.00004 -0.00004 0.00024 0.00016 -0.00016 -0.00027 -0.00016 -0.00027 -0.00017 -0.00062 -0.00006 -0.00052 0.00004 0.00047 0.00013 0.00057 -0.00003 -0.00002 -0.00016 -0.00015 0.00017 0.00011 0.00025 0.00019 -0.00017 -0.00011 -0.00018 -0.00012 -0.00002 0.00006 -0.00001 -0.00003 0.00005 0.00008 0.00006 0.00011 -0.00013 0.00005 0.00001 -0.00012 0.00002 0.00001 0.00001 -0.00005 -0.00015 -0.00003 -0.00006 -0.00032 0.00001 0.00000 -0.00002 0.00006 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00008 0.00000 -0.00001 -0.00002 0.00034 0.00015 0.00000 0.00010 -0.00009 -0.00005 -0.00002 0.00004 -0.00010 0.00002 0.00008 0.00003 0.00000 -0.00003 -0.00008 0.00003 0.00005 0.00006 -0.00011 0.00005 -0.00013 0.00006 0.00006 -0.00004 -0.00005 0.00008 0.00012 -0.00006 0.00001 0.00002 0.00005 -0.00013 0.00041 -0.00043 0.00000 0.00002 -0.00008 0.00007 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-0.00124 -0.00124 -0.00151 -0.00151 0.00078 0.00084 0.00104 0.00110 -0.00088 -0.00060 -0.00061 -0.00033 0.00056 0.00066 0.00029 0.00039 0.00146 0.00146 0.00118 0.00118 0.00007 -0.00010 0.00035 0.00017 0.00051 0.00063 0.00042 0.00055 -0.00038 -0.00091 -0.00044 -0.00097 -0.00016 0.00036 -0.00026 0.00025 0.00001 0.00003 -0.00009 -0.00007 0.00022 0.00036 0.00041 0.00054 -0.00027 -0.00040 -0.00029 -0.00042 2.63319 2.80680 2.58621 2.81069 2.40433 2.41700 2.40305 2.62749 2.68954 2.81833 2.65697 2.87954 2.79628 2.79832 2.69565 2.69309 2.81503 2.67876 2.77329 2.85194 2.08348 2.08266 2.06852 2.63296 2.65571 2.06423 2.65259 2.06904 2.68277 2.06993 2.06842 2.07858 2.09043 2.08146 2.07926 2.08331 2.07735 2.05415 2.13461 2.09005 2.14770 2.04211 2.12643 2.06564 2.09000 2.11465 2.08747 2.08101 2.09009 2.10986 2.08324 2.11669 2.08787 2.07851 2.17669 2.11504 1.99145 2.11506 2.10992 2.05819 2.14733 2.07442 2.06080 1.94667 1.88374 1.92470 1.92399 1.87810 1.90663 2.09057 2.08178 2.10896 2.13837 2.04999 2.08567 2.09442 2.11023 2.07794 2.11033 2.04096 2.13188 2.10768 2.08081 2.09466 2.08266 2.10313 2.09739 1.82524 1.91991 1.92968 1.91849 1.93502 1.93283 1.80406 1.93819 1.92344 1.93707 1.95086 1.90872 1.12193 -2.08476 3.09115 1.03181 -1.10837 0.33765 -2.94982 2.82722 0.74907 -1.36878 0.19899 -2.89165 -2.85233 0.34022 -0.20687 2.93515 2.84982 -0.29135 -1.73683 2.43042 0.34890 1.49272 -0.62322 -2.70474 0.01917 -3.13408 3.10911 -0.04413 0.22248 -2.91267 -2.86925 0.27878 2.93593 -0.20950 -0.19405 2.94370 2.82899 -0.27368 -0.32403 2.85649 0.00122 -3.12394 -3.14078 0.01724 3.13399 -0.04504 -0.00718 3.09697 -2.94751 0.19778 0.17774 -2.96016 -0.01199 3.12298 -3.13752 -0.00254 -0.24378 2.96394 2.89139 -0.18407 0.25905 -2.73379 -2.91981 0.37054 0.07207 3.07236 -3.13533 -0.13503 -0.00839 3.12580 -3.11323 0.02095 -0.00347 -3.14088 -3.13809 0.00769 0.01377 -3.13200 -3.12036 0.01706 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000013 0.008553 0.001858 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.960156e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 12 13 14 14 14 15 17 17 18 18 19 19 20 21 21 21 22 22 22 15 21 16 22 11 12 13 7 9 14 8 12 11 13 10 17 11 18 15 16 23 24 25 16 19 26 20 27 20 28 29 30 31 32 33 34 35 1.3934 1.4853 1.3686 1.4874 1.2723 1.279 1.2716 1.3904 1.4233 1.4914 1.406 1.5238 1.4797 1.4808 1.4265 1.4252 1.4897 1.4175 1.4676 1.5093 1.1025 1.1021 1.0946 1.3933 1.4054 1.0923 1.4037 1.0949 1.4197 1.0954 1.0946 1.0999 1.1062 1.1015 1.1003 1.1025 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 15 16 7 7 9 6 6 8 7 7 11 6 6 10 9 9 11 3 3 8 4 4 7 5 5 8 6 6 6 23 23 24 1 1 12 2 2 13 9 9 19 10 10 20 17 17 20 18 18 19 1 1 1 30 30 31 2 2 2 33 33 34 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 9 14 14 8 12 12 11 13 13 10 17 17 11 18 18 8 10 10 7 15 15 8 16 16 23 24 25 24 25 25 12 16 16 13 15 15 19 26 26 20 27 27 20 28 28 19 29 29 30 31 32 31 32 32 33 34 35 34 35 35 117.688 122.2822 119.7547 123.0547 117.0013 121.8336 118.3585 119.7456 121.1703 119.5994 119.2268 119.7532 120.8859 119.361 121.2816 119.6259 119.0861 124.7132 121.1848 114.1016 121.192 120.8846 117.9225 123.0375 118.8557 118.0703 111.5297 107.9305 110.2787 110.2353 107.6059 109.2493 119.7657 119.2946 120.833 122.518 117.4614 119.4923 120.0007 120.906 119.059 120.9134 116.9338 122.1517 120.7614 119.2206 120.0166 119.3279 120.4998 120.172 104.5803 109.9965 110.5604 109.9252 110.8585 110.7544 103.3619 111.0499 110.1972 110.9871 111.7762 109.3701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 15 15 15 22 22 16 16 16 9 9 14 14 7 7 14 14 7 7 7 9 9 9 6 6 12 12 6 6 8 8 7 7 13 13 7 7 11 11 6 6 17 17 6 6 10 10 9 9 18 18 9 9 11 11 4 4 7 7 5 5 8 8 1 1 12 12 9 9 26 26 10 10 27 27 17 17 28 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 15 15 21 21 21 16 16 22 22 22 7 7 7 7 9 9 9 9 14 14 14 14 14 14 8 8 8 8 12 12 12 12 11 11 11 11 13 13 13 13 10 10 10 10 17 17 17 17 11 11 11 11 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 12 16 30 31 32 13 15 33 34 35 8 12 8 12 10 17 10 17 23 24 25 23 24 25 11 13 11 13 4 15 4 15 3 10 3 10 5 16 5 16 11 18 11 18 19 26 19 26 3 8 3 8 20 27 20 27 1 16 1 16 2 15 2 15 2 13 2 13 20 28 20 28 19 29 19 29 18 29 18 64.3651 -119.3582 177.2295 59.2354 -63.3969 19.4367 -168.9525 161.914 42.845 -78.504 11.3897 -165.7332 -163.4577 19.4194 -11.8529 168.1866 163.3009 -16.6596 -99.5241 139.2473 19.9748 85.496 -35.7325 -155.0051 1.0721 -179.6108 178.156 -2.5269 12.8329 -166.8026 -164.3519 16.0127 168.2877 -11.9326 -11.0319 168.7478 162.0445 -15.7285 -18.6251 163.6019 0.1204 -178.9544 -179.9186 1.0066 179.5325 -2.6182 -0.428 177.4212 -168.9634 11.2483 10.1163 -169.672 -0.6913 178.9395 -179.7865 -0.1557 -13.9965 169.7852 165.6401 -10.5782 14.864 -156.5827 -167.2675 21.2858 4.1382 176.0129 -179.6259 -7.7512 -0.4812 179.0933 -178.3702 1.2044 -0.2118 -179.9794 -179.823 0.4094 0.8044 -179.4273 -178.7668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.1748999999998 AuxInfo=1/0/N:14,22,21,20,19,18,17,10,9,8,7,11,13,12,16,15,6,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:35OOO1O1O1NC3C3C3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s3s8s10;s4s7;s5s8;s6;s1s12;s2s13s15;s9;s10;s17;s18s19;s1;s2;s14;s14;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.719389 0.000000 6.286579 5.025444 0.000000 2.873517 4.680294 5.934803 0.000000 4.728795 2.944131 2.895059 5.028033 0.000000 4.768027 5.534431 4.099461 2.893789 4.746991 0.000000 3.719716 4.200752 3.605049 2.404973 3.550426 1.375483 0.000000 4.190443 3.724559 2.378668 3.573397 2.393332 2.414562 1.379329 0.000000 6.043291 6.397843 3.629615 4.301968 5.097641 1.431153 2.434409 2.838922 0.000000 6.372292 6.113847 2.362827 5.084104 4.381310 2.447840 2.811922 2.481724 1.408152 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4.732745 5.061578 6.358417 2.525379 6.469712 7.007404 1.092338 3.917830 2.158580 3.437297 7.899201 9.250468 2.479787 2.138530 3.594627 0.000000 8.416096 7.599749 2.478970 7.191576 5.113462 4.610925 4.855425 4.105232 3.430472 2.148083 2.657726 6.351754 5.113257 5.878833 7.029730 6.536198 3.920205 1.094888 3.446372 2.192007 9.256594 7.665581 6.398259 5.828622 6.637367 5.012133 0.000000 9.563811 9.963085 6.152285 7.215043 8.232409 4.637408 5.846775 6.184957 3.439955 3.922641 5.412089 7.097960 7.636323 4.881389 8.389538 8.626363 2.162824 3.430451 1.095365 2.184289 10.064133 10.582424 4.926124 4.360552 5.939252 2.470724 4.359858 0.000000 9.984684 9.688865 4.911439 8.143611 7.421622 5.361812 6.166170 5.917819 3.938657 3.447478 4.680009 7.638231 7.190955 6.187637 8.652907 8.479561 3.444949 2.174406 2.185300 1.094569 10.669908 9.967402 6.483734 5.830329 7.162617 4.334946 2.541947 2.517809 0.000000 2.058773 4.281440 8.501970 3.889870 6.541166 6.539143 5.590234 6.214929 7.883940 8.388115 7.694092 4.096078 5.672005 6.517253 3.329503 4.299826 8.923628 9.786747 10.232753 10.631619 1.099938 5.673609 6.586442 7.495260 5.745427 8.833102 10.272176 11.054081 11.702931 0.000000 2.133902 3.644510 7.477011 3.548362 5.388637 5.899080 4.842684 5.278039 7.098812 7.451510 6.711330 3.509500 4.658521 6.195975 2.756086 3.513462 8.190338 8.787026 9.402526 9.680421 1.106203 5.019606 6.188926 7.259226 5.681545 8.226448 9.204762 10.261275 10.712004 1.806342 0.000000 2.137420 4.586597 7.687893 2.349482 6.138124 5.139991 4.398986 5.279405 6.479500 7.153177 6.707028 2.910038 5.117810 5.025062 2.791876 4.055654 7.391857 8.531139 8.717341 9.235379 1.101492 6.069928 4.929291 6.061072 4.385044 7.221431 9.135699 9.475143 10.310077 1.812715 1.816736 0.000000 4.468740 2.044358 6.275465 6.754395 3.860811 7.484283 6.129493 5.445459 8.246099 7.785744 6.379736 5.719473 4.050840 8.379614 4.364752 3.309566 9.664866 8.866277 10.532254 10.182253 5.471667 1.100294 9.002704 9.100802 7.918210 10.191640 8.736807 11.606032 11.036122 5.709194 5.293858 6.418213 0.000000 4.628837 2.146085 4.620435 6.282630 2.643998 6.336691 5.067434 4.156360 6.900074 6.286447 4.849856 5.083393 2.895861 7.379496 4.021143 2.736095 8.317090 7.278287 9.068562 8.616655 5.856923 1.102452 8.116158 7.973269 7.063642 8.951464 7.092428 10.153945 9.427081 6.343406 5.778669 6.597594 1.815200 0.000000 4.789590 2.133029 5.104489 6.522395 2.467338 6.853737 5.505574 4.566570 7.407347 6.769141 5.325100 5.384316 3.098779 7.974528 4.243813 2.945530 8.821490 7.732511 9.556637 9.080503 5.661036 1.099297 8.522062 8.721333 7.738164 9.454160 7.510596 10.639998 9.872629 6.188376 5.248537 6.474999 1.821138 1.796599 0.000000 0.5076188 0.2032571 0.1486036 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= 239 239 239 239 239 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 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= 12561 NPrTT= 65481 LenC2= 10922 LenP2D= 35181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.67D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 239 239 239 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1046.58368196881 -1046.58638326254 -0.002701293729 -1046.49345121738 0.092932045160 -1044.82336281301 1.670088404373 -1044.82356214262 -0.000199329614 -1043.69438965718 1.129172485444 -1044.89689335392 -1.202503696746 -1028.07971900450 16.817174349424 -1044.36944049704 -16.289721492546 -1046.83065365420 -2.461213157157 -1046.73335993048 0.097293723718 -1046.83960233273 -0.106242402250 -1046.97795648438 -0.138354151645 -1046.98533334096 -0.007376856579 -1046.98705068274 -0.001717341779 -1046.98733766339 -0.000286980658 -1046.98737966695 -0.000042003559 -1046.98741164985 -0.000031982897 -1046.98741856210 -0.000006912253 -1046.98741863768 -0.000000075578 -1046.98741909341 -0.000000455729 -1046.98741911725 -0.000000023840 -1046.98741912358 -0.000000006333 -1046.98741912435 -0.000000000767 -1046.98741912456 -0.000000000217 -1046.98741912455 0.000000000011 -1046.98741912454 0.000000000009 -1046.98741912 27 1.043476012525e+03 -6.014831647823e+03 2.140347494538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.58864067e-01 -1.45659596e+00 2.08450655e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002886590 0.002131490 0.007144369 0.009679378 0.000472621 0.000363880 0.006442965 0.084174515 0.004461849 0.007255229 -0.086285774 -0.021846856 0.009262794 0.073192671 -0.048323902 -0.009470517 -0.006826315 0.000855892 0.006915064 -0.008269795 0.001370711 -0.009750026 0.015505256 -0.003235891 0.010056686 -0.014519943 -0.000049229 0.002632121 0.007238217 -0.000765994 -0.009183530 -0.073203554 -0.005181437 -0.011851216 0.089985806 0.017821460 0.002470453 -0.077885863 0.046168895 -0.001279978 -0.013442579 -0.002784083 -0.015030070 -0.011233925 0.002049771 -0.016511000 0.000084084 -0.001536054 0.004670083 -0.008895044 0.001029204 0.003961278 0.010548307 -0.000594552 -0.011777610 -0.003161989 0.000385199 -0.009705087 0.004723968 -0.000410379 0.006490570 -0.009174860 0.009834151 0.016732513 0.004732249 0.001825543 -0.002923964 0.003070288 0.005708170 0.006282522 0.004990811 0.000782304 -0.001428935 0.002245979 -0.002515485 -0.003982582 0.001473186 -0.001109646 0.001914210 -0.001744058 0.000358469 -0.001929485 -0.001837246 0.000029749 -0.003278705 0.002176696 -0.000206190 0.006704353 -0.005702926 -0.004733597 0.005943040 0.003092730 -0.006353145 -0.000026144 -0.004558903 -0.004135732 0.000956643 0.007851684 0.000965965 -0.003577472 0.005083736 0.001962051 0.000449827 0.003968476 0.000664539 0.089985806 0.021520384 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1047.01901319384 -1047.01903887712 -0.000025683283 -1047.01903820525 0.000000671873 -1047.01903897847 -0.000000773228 -1047.01903898665 -0.000000008172 -1047.01903904550 -0.000000058857 -1047.01903905123 -0.000000005728 -1047.01903905160 -0.000000000368 -1047.01903905161 -0.000000000012 -1047.01903905167 -0.000000000059 -1047.01903905 10 1.042187347891e+03 -5.966799238502e+03 2.117246219859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.820058 -18.789114 -18.774707 -18.767894 -18.735045 -14.094340 -10.014237 -10.007829 -9.997231 -9.997142 -9.984093 -9.981864 -9.979387 -9.953630 -9.950757 -9.941353 -9.936826 -9.934352 -9.934080 -9.933658 -9.926358 -9.923229 -1.001936 -0.978190 -0.959939 -0.953154 -0.933461 -0.924008 -0.801066 -0.782953 -0.737030 -0.715463 -0.700830 -0.673393 -0.666551 -0.640716 -0.630007 -0.596580 -0.589126 -0.552386 -0.539516 -0.517525 -0.505624 -0.493464 -0.476669 -0.459320 -0.457116 -0.446144 -0.430456 -0.428054 -0.420060 -0.415019 -0.407520 -0.406162 -0.396201 -0.391587 -0.388037 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5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13232 0.85942 0.94276 0.90608 1.12709 1.16960 1.13281 0.30372 0.30421 0.37749 1.13232 0.85937 0.94802 0.89108 1.11100 1.06290 1.25584 0.29500 0.21209 0.44319 1.13254 0.85914 0.97623 0.86822 1.33937 1.03711 0.98564 0.44518 0.21179 0.35544 1.13254 0.85913 0.97353 0.88460 1.34912 1.04105 0.97188 0.43178 0.21830 0.36500 1.13258 0.85907 0.98067 0.88214 1.34435 1.03856 0.96611 0.40566 0.22153 0.33070 1.15917 0.83103 0.82092 0.74547 0.97166 0.99667 1.10637 0.07435 0.12273 0.37499 1.17440 0.81375 0.75866 0.42742 0.84292 0.93223 0.78263 0.00727 -0.11635 0.19366 1.17425 0.81378 0.73892 0.51924 0.90534 0.89195 0.83853 -0.06212 -0.22058 0.25922 1.17436 0.81383 0.76114 0.35676 0.85096 0.91641 0.81197 -0.02106 -0.07000 0.19773 1.17433 0.81377 0.75259 0.46736 0.92640 0.89699 0.79545 -0.06186 -0.18523 0.22729 1.17449 0.81373 0.77784 0.33150 0.91915 0.86767 0.72756 0.06059 0.07648 0.18937 1.17453 0.81373 0.78203 0.36158 0.91925 0.85222 0.72775 0.13649 0.05925 0.19331 1.17452 0.81371 0.77995 0.41619 0.91874 0.84276 0.73921 0.18437 0.07241 0.15957 1.17424 0.81430 0.73703 0.72577 0.98582 0.76809 0.93601 0.20103 0.08193 0.21168 1.17433 0.81392 0.75687 0.36657 0.82337 0.88421 0.85636 0.03494 -0.04679 0.23079 1.17446 0.81377 0.77359 0.37768 0.80381 0.92666 0.79362 0.05001 0.04532 0.16862 1.17433 0.81405 0.74935 0.53616 0.90083 0.94330 0.78756 0.00880 0.15798 0.25496 1.17439 0.81398 0.75575 0.57016 0.90639 0.96860 0.73422 0.03950 0.18910 0.20714 1.17443 0.81409 0.75644 0.55606 0.93077 0.92185 0.74691 0.11142 -0.00431 0.22817 1.17440 0.81412 0.75432 0.54497 0.93663 0.91443 0.75772 0.11414 -0.00212 0.23898 1.17439 0.81430 0.74947 0.69357 0.94319 0.85354 0.82570 0.18222 0.14347 0.13672 1.17439 0.81426 0.75495 0.68909 0.97360 0.66907 0.97748 0.18953 0.05611 0.19950 0.50853 0.23241 0.51230 0.25459 0.50788 0.21628 0.51660 0.22433 0.50812 0.20480 0.51498 0.24961 0.51463 0.24509 0.51375 0.25135 0.51259 0.26946 0.50847 0.22729 0.51327 0.25244 0.51069 0.24976 0.50855 0.22688 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 O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.255495 -0.210795 -0.210663 -0.226917 -0.161373 -0.203362 0.183413 0.141473 0.207888 0.192922 0.061627 -0.020146 -0.101432 -0.635895 0.105427 0.072473 -0.327316 -0.359225 -0.235829 -0.247587 -0.516572 -0.497972 0.259068 0.233104 0.275840 0.259075 0.287077 0.235413 0.240285 0.234902 0.217948 0.264237 0.234282 0.239555 0.264570 0.00000 -8.23267762e-01 -1.58122963e+00 8.65207152e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0925 -4.0191 0.2199 4.5365 -100.2181 -130.5407 -126.9914 11.9106 -1.2470 2.6268 19.0320 -11.2906 -7.7414 11.9106 -1.2470 2.6268 -67.7811 8.0665 -92.9183 6.6772 25.0034 -56.6251 5.1828 19.8389 -23.1768 32.4333 -5553.8875 -2576.3328 -321.6015 96.7360 -173.7986 145.9024 45.8206 -230.5613 45.1584 -1177.1476 -1169.9055 -455.3633 84.8430 -50.6621 46.3858 0 -1047.0190391 7.127E-9 2.551E-5 14.1498224,-8.3942982,-5.7555242,8.8552752,-0.9271136,1.9529643 C01 [X(C16H13N1O5)] -0.8232678 -1.5812296 0.0865207 @ 0.000030683 -0.000002048 0.000031919 -0.000023979 0.000026382 0.000028559 -0.000013972 0.000047423 0.000003380 -0.000009834 -0.000014134 0.000009695 0.000010995 0.000015858 -0.000014023 -0.000060387 0.000005865 -0.000043074 0.000029795 0.000028694 0.000052511 0.000036012 -0.000004797 -0.000015668 0.000017243 -0.000039365 0.000033357 0.000022429 0.000049694 -0.000027708 -0.000046784 -0.000098455 0.000003459 0.000014694 0.000043059 -0.000023673 0.000058620 -0.000051131 0.000044855 0.000000270 -0.000006079 -0.000005020 -0.000063515 0.000013880 -0.000011208 -0.000045057 -0.000001864 -0.000059834 0.000032337 0.000028267 0.000000037 0.000007460 -0.000017986 -0.000019155 0.000004110 0.000005852 -0.000002681 -0.000005800 -0.000000469 0.000017474 -0.000006265 -0.000022249 -0.000000352 0.000023082 -0.000032832 -0.000038506 -0.000005501 -0.000001048 0.000011328 0.000014761 -0.000005101 0.000009919 -0.000006031 0.000002468 0.000016283 -0.000023050 0.000001594 0.000014266 -0.000004417 0.000001415 0.000003073 0.000001313 -0.000000643 0.000013479 0.000007719 -0.000005611 -0.000019710 0.000002673 0.000005359 -0.000002596 -0.000003252 -0.000011598 0.000002804 0.000005978 0.000012067 0.000004990 -0.000000721 0.000016388 -0.000007610 0.000006967 0.000005537 -0.000014435 -0.000008575 0.000005607 0.000003862 286.1748999999998 AuxInfo=1/0/N:14,22,21,20,19,18,17,10,9,8,7,11,13,12,16,15,6,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:35OOO1O1O1NC3C3C3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s3s8s10;s4s7;s5s8;s6;s1s12;s2s13s15;s9;s10;s17;s18s19;s1;s2;s14;s14;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000266040 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H13NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.1748999999998 0 1 AuxInfo=1/0/N:14,22,21,20,19,18,17,10,9,8,7,11,13,12,16,15,6,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:35OOO1O1O1NC3C3C3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s3s8s10;s4s7;s5s8;s6;s1s12;s2s13s15;s9;s10;s17;s18s19;s1;s2;s14;s14;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31080.inp" -scrdir="/scratch/" chk=000266040-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 000266040 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000120 0.000035 0.015667 0.005105 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.573367e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1760.3466068783 246 580 246 78 78 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 0 286.1748999999998 AuxInfo=1/0/N:14,22,21,20,19,18,17,10,9,8,7,11,13,12,16,15,6,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:35OOO1O1O1NC3C3C3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s3s8s10;s4s7;s5s8;s6;s1s12;s2s13s15;s9;s10;s17;s18s19;s1;s2;s14;s14;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.707616 0.000000 6.558573 5.291798 0.000000 2.832064 4.747129 6.092076 0.000000 4.769195 2.873986 2.799481 5.361205 0.000000 4.940080 5.651502 4.166782 2.861269 4.845621 0.000000 3.832087 4.274160 3.688047 2.444710 3.652294 1.390353 0.000000 4.319176 3.825550 2.439759 3.684581 2.421358 2.443828 1.406047 0.000000 6.230104 6.546101 3.691001 4.241558 5.131125 1.423272 2.433710 2.848850 0.000000 6.585896 6.300825 2.408522 5.095116 4.361145 2.464887 2.832650 2.491810 1.426484 0.000000 5.789667 5.033474 1.272308 4.943562 2.930019 2.906587 2.513985 1.479687 2.541863 1.489739 0.000000 2.475043 3.719279 4.970312 1.278994 4.127102 2.503551 1.523819 2.534770 3.806804 4.348227 3.908277 0.000000 3.785452 2.524244 2.946106 4.152787 1.271602 3.786351 2.495319 1.480816 4.325042 3.855972 2.553824 2.894304 0.000000 5.190666 6.496478 5.605923 2.703052 6.172494 1.491358 2.533611 3.811519 2.485403 3.786592 4.365058 2.961385 5.016673 0.000000 1.393365 2.360704 5.202629 2.390986 3.616658 3.809636 2.563292 2.930711 4.996050 5.234975 4.405417 1.467628 2.507985 4.369877 0.000000 2.404708 1.368556 4.400320 3.643720 2.397404 4.290705 2.908632 2.564040 5.201920 5.054026 3.902481 2.488248 1.509330 5.189144 1.393309 0.000000 7.407683 7.937876 4.864908 5.104296 6.518300 2.477745 3.733106 4.269814 1.425152 2.461600 3.837903 4.947326 5.741599 2.857883 6.255074 6.582594 0.000000 7.986702 7.526006 2.848991 6.464321 5.286952 3.757513 4.247529 3.794298 2.458353 1.417548 2.506379 5.758048 5.029186 4.927065 6.623680 6.342295 2.826094 0.000000 8.659637 8.919953 5.078613 6.459759 7.147726 3.757252 4.879202 5.121076 2.451318 2.827399 4.316849 6.207799 6.565813 4.253906 7.438217 7.596154 1.405353 2.436796 0.000000 8.924084 8.748669 4.250019 7.054699 6.627993 4.267276 5.096724 4.940475 2.844109 2.454445 3.804855 6.559712 6.276154 5.124871 7.606931 7.502975 2.455882 1.403696 1.419668 0.000000 1.485306 3.769628 7.560566 2.999958 5.691177 5.579608 4.609334 5.242327 6.890021 7.376818 6.714048 3.132272 4.779743 5.674168 2.463915 3.524218 7.944747 8.763753 9.229793 9.605251 0.000000 4.172748 1.487389 5.214481 6.109836 2.763815 6.573825 5.220677 4.425517 7.254025 6.736500 5.316561 4.983670 3.004864 7.574414 3.745946 2.501926 8.677743 7.798323 9.502980 9.121344 5.230918 0.000000 5.528235 7.036816 6.289678 2.760709 6.730040 2.155594 3.138601 4.444136 2.986352 4.348282 5.021369 3.346825 5.602449 1.102539 4.804284 5.734840 3.069989 5.403458 4.440050 5.452911 5.729613 8.197834 0.000000 6.120144 7.308314 5.865180 3.761287 6.833423 2.109697 3.318402 4.424444 2.585259 3.897068 4.694661 3.947278 5.725614 1.102109 5.291872 6.010051 2.570006 4.834604 3.852292 4.828499 6.696183 8.289455 1.808534 0.000000 4.475604 6.056876 6.012980 2.199052 6.213447 2.133979 2.659935 3.998261 3.370084 4.519638 4.812885 2.594570 4.977193 1.094601 3.867617 4.844660 3.913455 5.760830 5.295365 6.091325 5.009326 7.217666 1.773078 1.791153 0.000000 7.487238 8.373102 5.838981 4.944783 7.251302 2.732080 4.099024 4.915728 2.196235 3.459013 4.732744 5.061578 6.358417 2.525379 6.469712 7.007404 1.092338 3.917830 2.158580 3.437297 7.899202 9.250467 2.479787 2.138529 3.594627 0.000000 8.416096 7.599749 2.478970 7.191576 5.113463 4.610926 4.855425 4.105232 3.430472 2.148083 2.657726 6.351754 5.113258 5.878833 7.029730 6.536199 3.920205 1.094888 3.446372 2.192007 9.256594 7.665581 6.398259 5.828622 6.637367 5.012133 0.000000 9.563811 9.963085 6.152285 7.215043 8.232410 4.637409 5.846775 6.184957 3.439955 3.922641 5.412089 7.097960 7.636324 4.881389 8.389538 8.626364 2.162824 3.430451 1.095365 2.184289 10.064133 10.582425 4.926124 4.360552 5.939252 2.470724 4.359858 0.000000 9.984685 9.688866 4.911439 8.143611 7.421622 5.361813 6.166171 5.917819 3.938658 3.447478 4.680009 7.638230 7.190955 6.187638 8.652908 8.479562 3.444949 2.174406 2.185301 1.094570 10.669909 9.967403 6.483734 5.830329 7.162617 4.334946 2.541947 2.517809 0.000000 2.058773 4.281440 8.501970 3.889871 6.541166 6.539143 5.590235 6.214929 7.883940 8.388116 7.694092 4.096079 5.672005 6.517253 3.329503 4.299826 8.923629 9.786748 10.232753 10.631619 1.099938 5.673609 6.586443 7.495260 5.745428 8.833103 10.272177 11.054082 11.702932 0.000000 2.133902 3.644510 7.477011 3.548362 5.388638 5.899080 4.842684 5.278040 7.098812 7.451511 6.711330 3.509500 4.658521 6.195975 2.756086 3.513462 8.190339 8.787027 9.402526 9.680421 1.106203 5.019606 6.188926 7.259226 5.681545 8.226448 9.204763 10.261275 10.712005 1.806342 0.000000 2.137420 4.586597 7.687893 2.349482 6.138124 5.139991 4.398985 5.279405 6.479499 7.153177 6.707028 2.910038 5.117810 5.025062 2.791876 4.055654 7.391857 8.531139 8.717341 9.235378 1.101492 6.069928 4.929291 6.061071 4.385044 7.221431 9.135700 9.475143 10.310077 1.812715 1.816736 0.000000 4.468740 2.044358 6.275466 6.754395 3.860811 7.484283 6.129493 5.445459 8.246099 7.785744 6.379736 5.719473 4.050839 8.379614 4.364752 3.309566 9.664867 8.866278 10.532254 10.182253 5.471667 1.100294 9.002704 9.100802 7.918210 10.191640 8.736807 11.606033 11.036122 5.709194 5.293858 6.418214 0.000000 4.628837 2.146084 4.620435 6.282629 2.643998 6.336691 5.067433 4.156360 6.900074 6.286447 4.849857 5.083392 2.895860 7.379496 4.021143 2.736094 8.317091 7.278287 9.068562 8.616654 5.856923 1.102452 8.116158 7.973269 7.063642 8.951464 7.092429 10.153945 9.427081 6.343405 5.778669 6.597594 1.815200 0.000000 4.789590 2.133029 5.104488 6.522395 2.467337 6.853737 5.505573 4.566570 7.407346 6.769141 5.325100 5.384316 3.098778 7.974528 4.243813 2.945530 8.821491 7.732511 9.556637 9.080502 5.661036 1.099297 8.522062 8.721333 7.738164 9.454160 7.510596 10.639998 9.872629 6.188377 5.248537 6.475000 1.821139 1.796598 0.000000 C16H13NO5 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 0 286.1748999999998 AuxInfo=1/0/N:14,22,21,20,19,18,17,10,9,8,7,11,13,12,16,15,6,3,5,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:35OOO1O1O1NC3C3C3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s3s8s10;s4s7;s5s8;s6;s1s12;s2s13s15;s9;s10;s17;s18s19;s1;s2;s14;s14;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5076188 0.2032571 0.1486036 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= 12561 NPrTT= 65481 LenC2= 10922 LenP2D= 35181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.67D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 239 239 239 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1046.59412374178 -1046.49622231584 0.097901425940 -1046.20785601346 0.288366302380 -1044.92118072616 1.286675287301 -1044.92118091175 -0.000000185591 -1043.82289499806 1.098285913690 -1043.63482482318 0.188070174885 -1029.77937717966 13.855447643518 -1045.36412205454 -15.584744874879 -1043.77252742814 1.591594626399 -1046.80943042931 -3.036903001175 -1046.93678419753 -0.127353768215 -1046.99041566090 -0.053631463375 -1047.01392322883 -0.023507567928 -1047.01813347426 -0.004210245427 -1047.01884335610 -0.000709881844 -1047.01899276444 -0.000149408332 -1047.01902058342 -0.000027818988 -1047.01902451826 -0.000003934836 -1047.01902534382 -0.000000825558 -1047.01902555649 -0.000000212674 -1047.01902559043 -0.000000033936 -1047.01902559840 -0.000000007969 -1047.01902559900 -0.000000000608 -1047.01902559903 -0.000000000029 -1047.01902559907 -0.000000000033 -1047.01902560 26 1.042187361696e+03 -5.966799067264e+03 2.117246073091e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 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= 30381 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062770. 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= 30381 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= 1.31D-14 1.00D-09 XBig12= 1.81D+03 2.08D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 8.40D+02 2.96D+00. 105 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 4.56D+00 1.82D-01. 105 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 2.65D-03 3.30D-03. 89 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 6.71D-07 8.31D-05. 18 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 4.96D-11 5.22D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 9.04D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 530 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.089 -15.718 255.707 2.914 1.894 92.604 610.342 -120.198 866.346 7.205 22.475 154.130 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3451.700S Sun Mar 4 12:46:00 2018 -18.82006 -18.78911 -18.77470 -18.76790 -18.73504 -14.09434 -10.01424 -10.00783 -9.99724 -9.99714 -9.98409 -9.98187 -9.97939 -9.95363 -9.95076 -9.94135 -9.93683 -9.93435 -9.93408 -9.93366 -9.92636 -9.92323 -1.00194 -0.97819 -0.95994 -0.95315 -0.93346 -0.92401 -0.80106 -0.78295 -0.73703 -0.71547 -0.70083 -0.67339 -0.66655 -0.64072 -0.63001 -0.59658 -0.58913 -0.55239 -0.53952 -0.51753 -0.50563 -0.49346 -0.47667 -0.45932 -0.45712 -0.44614 -0.43046 -0.42805 -0.42006 -0.41502 -0.40752 -0.40616 -0.39620 -0.39159 -0.38804 -0.38136 -0.37611 -0.36501 -0.36066 -0.35533 -0.35016 -0.34052 -0.33221 -0.32430 -0.32105 -0.31408 -0.30937 -0.28981 -0.26090 -0.25322 -0.24611 -0.22606 -0.22071 -0.21488 -0.20228 -0.18589 -0.15066 -0.09605 -0.06235 -0.04805 -0.03748 0.00591 0.01879 0.04706 0.05167 0.06524 0.08103 0.08434 0.09370 0.10722 0.11353 0.11913 0.12173 0.12962 0.13518 0.14046 0.15143 0.15490 0.16409 0.17107 0.17188 0.17604 0.17724 0.18120 0.18963 0.19496 0.20386 0.20698 0.21125 0.21685 0.22672 0.23415 0.23749 0.24366 0.24674 0.25504 0.25878 0.27011 0.27093 0.27528 0.28366 0.28720 0.29827 0.30279 0.30513 0.31500 0.31569 0.32419 0.32670 0.33358 0.33967 0.34415 0.34521 0.35686 0.36333 0.36835 0.37260 0.37853 0.38546 0.39055 0.39749 0.40042 0.41356 0.42337 0.43247 0.44001 0.45104 0.45965 0.46461 0.47304 0.47880 0.49229 0.49865 0.50478 0.50946 0.52917 0.54132 0.54367 0.55242 0.57496 0.58055 0.58957 0.60539 0.63120 0.63887 0.65602 0.67494 0.67921 0.69729 0.71604 0.72720 0.74680 0.76146 0.76904 0.79190 0.80041 0.82599 0.83226 0.83360 0.85372 0.86593 0.87585 0.88631 0.89729 0.91062 0.91653 0.93362 0.94773 0.95438 0.96862 0.98151 0.99258 1.01837 1.02543 1.03908 1.06255 1.07105 1.08039 1.08790 1.09699 1.09925 1.10191 1.12206 1.12828 1.14186 1.14989 1.16263 1.16650 1.18147 1.19637 1.20387 1.23387 1.26305 1.28513 1.31193 1.46363 1.51103 1.66043 1.69531 1.71247 1.72296 1.79232 22.22182 22.40264 22.48935 22.51213 22.52038 22.53839 22.54813 22.55994 22.57386 22.60314 22.62965 22.65796 22.68876 22.70405 22.74597 22.76328 31.50459 41.51944 41.52998 41.54122 41.57203 41.57540 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 O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.255506 -0.210789 -0.210686 -0.226893 -0.161394 -0.203379 0.183385 0.141255 0.207827 0.192994 0.061762 -0.020259 -0.101363 -0.635867 0.105513 0.072545 -0.327333 -0.359291 -0.235819 -0.247574 -0.516560 -0.497968 0.259072 0.233110 0.275844 0.259100 0.287113 0.235412 0.240284 0.234898 0.217943 0.264226 0.234277 0.239547 0.264570 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 O O O O O N C C C C C C C C C C C C C C C C -0.255506 -0.210789 -0.210686 -0.226893 -0.161394 -0.203379 0.183385 0.141255 0.207827 0.192994 0.061762 -0.020259 -0.101363 0.132160 0.105513 0.072545 -0.068233 -0.072178 -0.000406 -0.007290 0.200508 0.240427 0.00000 7.75137176e-01 -1.60409050e+00 -1.07648120e-01 3.31088642e+02 -1.57183906e+01 2.55707202e+02 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