Gaussian 09 GINC-KIMIK2077 CBGUSER 000225635 EM64L-G09RevD.01 9-Dec-2017 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 282.2307999999998 0 1 AuxInfo=1/0/N:23,22,21,20,19,18,17,16,15,14,13,12,11,10,8,7,4,3,6,5,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:38O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s3;s4;s1s2s6;s5;s6;s3;s4;s7;s8;s7;s8;s10s14;s11s15;s12;s13;s16s20;s17s21;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27364.inp" -scrdir="/scratch/" chk=000225635.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225635 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 16 14 12 12 12 12 12 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 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 23 9 5 9 24 5 7 12 6 8 13 10 9 11 14 16 15 17 18 25 19 26 20 27 21 28 18 29 19 30 22 31 23 32 33 34 22 35 23 36 37 38 1.2125 1.4302 1.4126 1.0276 1.4498 1.4196 1.4303 1.4333 1.4207 1.432 1.3817 1.5023 1.3759 1.4302 1.4329 1.4309 1.4319 1.4195 1.0959 1.4233 1.0918 1.3727 1.091 1.372 1.091 1.3718 1.0876 1.3727 1.0904 1.3716 1.0893 1.3716 1.0895 1.0907 1.0896 1.4244 1.0885 1.426 1.09 1.0891 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 9 5 5 7 6 6 8 2 2 3 4 4 9 3 3 14 4 4 15 1 1 2 5 5 18 6 6 19 3 3 20 4 4 21 7 7 18 8 8 19 7 7 22 8 8 23 10 10 14 11 11 15 12 12 22 13 13 23 16 16 20 17 17 21 2 2 2 3 3 3 4 4 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 24 24 7 12 12 8 13 13 3 10 10 9 11 11 14 16 16 15 17 17 2 6 6 18 25 25 19 26 26 20 27 27 21 28 28 18 29 29 19 30 30 22 31 31 23 32 32 14 33 33 15 34 34 22 35 35 23 36 36 20 37 37 21 38 38 126.4123 115.8386 117.7485 118.1491 123.2824 118.5684 118.3457 122.6665 118.987 117.6284 121.9219 120.4497 120.1837 121.0457 118.7464 120.0731 119.289 120.6379 119.5466 119.2574 121.1956 123.4225 124.369 112.2019 120.2197 121.1336 118.6467 120.1891 120.9037 118.9065 121.0572 119.1947 119.7481 120.4592 119.1469 120.3886 120.1578 118.8107 121.0315 120.6059 118.6203 120.7732 120.6977 118.4212 120.8811 120.4874 118.6091 120.9033 120.9505 118.1779 120.8717 120.2583 118.7031 121.0383 120.2516 120.9045 118.8439 120.5507 120.7462 118.7026 120.136 121.0201 118.8439 120.2542 120.9937 118.7515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 9 9 24 24 5 5 24 24 7 7 12 12 5 5 12 12 5 5 7 7 8 8 13 13 6 6 13 13 6 6 8 8 2 2 3 3 4 4 11 11 4 4 9 9 3 3 16 16 3 3 14 14 4 4 17 17 4 4 15 15 5 5 25 25 6 6 26 26 3 3 27 27 4 4 28 28 7 7 29 29 8 8 30 30 7 7 31 31 8 8 32 32 12 12 35 35 13 13 36 36 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 5 5 5 5 9 9 9 9 5 5 5 5 7 7 7 7 12 12 12 12 6 6 6 6 8 8 8 8 13 13 13 13 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 3 10 3 10 1 6 1 6 2 10 2 10 14 16 14 16 20 27 20 27 9 11 9 11 15 17 15 17 21 28 21 28 18 25 18 25 1 2 1 2 19 26 19 26 18 29 18 29 22 31 22 31 19 30 19 30 23 32 23 32 14 33 14 33 15 34 15 34 22 35 22 35 23 36 23 36 10 33 10 33 11 34 11 34 20 37 20 37 21 38 21 38 16 37 16 37 17 38 17 38 179.4135 -0.5962 -0.2817 179.7085 0.1689 179.2682 179.8589 -1.0417 179.936 -0.0543 -0.0781 179.9315 0.0327 -179.9831 -179.9538 0.0304 179.9923 -0.0213 -0.0219 179.9645 179.3159 1.1249 -0.3544 -178.5454 -0.6235 179.597 179.0592 -0.7203 -179.7495 1.0799 0.5822 -178.5884 -179.9481 0.0268 0.0418 -179.9832 -102.8414 78.0693 75.3909 -103.6984 -0.8983 178.7994 -179.1147 0.583 0.001 -179.993 -179.983 0.023 -0.0163 179.9784 179.9679 -0.0375 -0.0898 -179.8174 179.6853 -0.0423 0.3333 -179.8561 -179.4425 0.3682 -0.0068 179.9833 -179.9824 0.0077 0.155 179.9614 -179.5487 0.2578 -0.0015 179.9993 -179.9878 0.013 -0.0451 -179.7825 179.1151 -0.6222 -0.0149 179.9953 179.979 -0.0109 0.3389 -179.4629 -179.9395 0.2587 -0.0074 179.9932 179.9981 -0.0013 0.2079 179.9263 -179.5983 0.1201 0.0164 -179.9841 -179.9844 0.0151 -0.3571 179.9183 179.3856 -0.339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 228 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 73681 LenC2= 12175 LenP2D= 38952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.81D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00293 0.00620 0.01435 0.01528 0.01559 0.01666 0.01686 0.01706 0.01715 0.01726 0.01767 0.01834 0.01852 0.01929 0.01956 0.01969 0.01977 0.02005 0.02009 0.02050 0.02056 0.02095 0.02096 0.02103 0.02112 0.02132 0.02156 0.02173 0.02188 0.02237 0.02259 0.02277 0.02326 0.02827 0.04838 0.13939 0.15338 0.15924 0.15995 0.15997 0.15999 0.16000 0.16000 0.16001 0.16001 0.16003 0.16005 0.16061 0.16092 0.16137 0.21929 0.21955 0.22033 0.22086 0.22127 0.22619 0.22755 0.23530 0.23730 0.24122 0.24555 0.24710 0.24849 0.25083 0.25674 0.28348 0.32828 0.33966 0.34618 0.34725 0.34743 0.34775 0.34794 0.34820 0.34864 0.34883 0.34892 0.34900 0.34969 0.35000 0.35151 0.35778 0.36797 0.37771 0.38563 0.38704 0.38864 0.39440 0.39814 0.39922 0.40684 0.41156 0.41409 0.42062 0.43039 0.43305 0.43505 0.45880 0.46767 0.48486 0.48557 0.48836 0.49640 0.49796 0.50060 0.52854 0.56995 0.86486 RFO step: Lambda=-2.68578999D-08. 1 2 0.00115679 0.00000051 0.00000020 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.39825 2.68595 2.64526 1.93009 2.74698 2.74079 2.71434 2.73790 2.74732 2.72037 2.65654 2.85857 2.65177 2.70858 2.71073 2.70832 2.71099 2.69334 2.06140 2.69297 2.06861 2.64163 2.07320 2.64119 2.06838 2.63519 2.07087 2.63743 2.07204 2.63662 2.07214 2.63650 2.07223 2.06976 2.06897 2.69979 2.06992 2.70160 2.07021 2.06960 2.06955 2.25456 2.02619 2.00169 2.06421 2.15937 2.05960 2.06381 2.16148 2.05703 2.05400 2.12937 2.09981 2.17139 2.09275 2.01904 2.09321 2.08151 2.10846 2.09003 2.08573 2.10719 2.16089 2.12270 1.99762 2.09829 2.07755 2.10734 2.11720 2.06468 2.10124 2.11876 2.11758 2.04681 2.11398 2.08971 2.07825 2.09626 2.07690 2.11003 2.10615 2.07304 2.10387 2.11694 2.06540 2.10084 2.11279 2.06883 2.10148 2.11449 2.06981 2.09887 2.09374 2.08631 2.10303 2.10129 2.09125 2.09065 2.10634 2.08902 2.08770 2.08821 2.10321 2.09176 2.08888 2.10239 2.09165 3.09550 -0.04687 -0.09019 3.05063 0.06202 3.13701 -3.03599 0.03900 3.12613 -0.01470 -0.01902 3.12334 0.01214 -3.13379 -3.12610 0.01115 3.13459 -0.01655 -0.01055 3.12149 -3.06741 0.07768 0.11977 -3.01833 -0.03783 3.12696 3.06094 -0.05745 -3.13954 0.05615 0.04748 -3.04002 -3.13492 0.00197 0.00588 -3.14043 -2.43497 0.77161 0.70326 -2.37335 -0.06124 3.09266 3.08356 -0.04574 -0.00076 3.13917 -3.13794 0.00199 -0.00396 3.13932 3.13326 -0.00665 -0.01998 3.13846 3.09812 -0.02662 0.02403 -3.13179 -3.09413 0.03323 0.00600 -3.14138 -3.13080 0.00501 0.00221 -3.12384 3.13125 0.00520 0.00249 3.14136 -3.12992 0.00895 -0.00309 -3.12754 3.08476 -0.03969 -0.00854 3.13894 3.13475 -0.00096 0.03870 -3.11858 -3.12004 0.00586 -0.00428 3.14092 3.13559 -0.00240 0.02132 3.13828 -3.10579 0.01118 0.00510 -3.14007 -3.13377 0.00424 -0.03229 3.13378 3.09218 -0.02494 0.00005 0.00005 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00013 -0.00011 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00002 -0.00013 -0.00004 -0.00004 -0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00018 0.00017 -0.00003 0.00001 0.00001 -0.00003 0.00007 -0.00004 -0.00006 0.00001 0.00006 -0.00004 0.00004 0.00000 -0.00003 -0.00003 0.00006 -0.00001 0.00001 -0.00001 -0.00005 -0.00008 0.00015 -0.00004 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-0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00041 -0.00034 -0.00021 -0.00014 0.00017 -0.00003 -0.00002 -0.00022 0.00009 0.00002 0.00002 -0.00005 -0.00004 -0.00002 0.00003 0.00004 0.00003 0.00002 -0.00003 -0.00005 -0.00014 -0.00005 -0.00006 0.00003 0.00007 -0.00001 0.00000 -0.00008 0.00004 -0.00011 0.00012 -0.00003 -0.00009 -0.00009 -0.00001 -0.00002 -0.00005 0.00014 -0.00014 0.00005 0.00000 -0.00002 0.00009 0.00007 0.00005 0.00002 0.00004 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00006 -0.00002 0.00002 0.00007 0.00000 0.00007 -0.00008 -0.00002 0.00003 -0.00005 0.00003 -0.00005 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00007 -0.00011 0.00007 0.00004 -0.00005 0.00004 -0.00002 0.00007 0.00002 0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00005 0.00006 -0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00010 0.00018 -0.00014 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00006 -0.00004 -0.00010 -0.00003 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00020 0.00022 -0.00005 0.00004 0.00001 -0.00002 0.00006 -0.00004 -0.00009 0.00001 0.00008 -0.00006 0.00001 0.00004 -0.00002 -0.00002 0.00004 0.00001 0.00003 -0.00004 -0.00007 -0.00010 0.00017 -0.00004 -0.00007 0.00011 0.00001 -0.00001 0.00000 0.00000 -0.00008 0.00008 0.00003 0.00008 -0.00011 0.00004 0.00003 -0.00007 0.00001 -0.00002 0.00001 0.00000 0.00004 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00009 -0.00008 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00006 0.00005 0.00003 -0.00006 0.00003 -0.00004 -0.00001 0.00004 -0.00133 -0.00134 -0.00113 -0.00113 0.00026 0.00034 0.00007 0.00015 -0.00014 -0.00013 -0.00020 -0.00019 0.00009 0.00006 0.00015 0.00011 -0.00004 -0.00014 -0.00010 -0.00020 -0.00034 -0.00013 -0.00032 -0.00011 0.00011 0.00003 0.00010 0.00002 0.00004 -0.00001 0.00006 0.00001 0.00006 0.00013 0.00006 0.00013 0.00013 0.00004 -0.00008 -0.00017 0.00004 0.00001 0.00024 0.00021 0.00003 -0.00002 0.00006 0.00001 -0.00005 -0.00004 -0.00008 -0.00007 -0.00002 0.00002 0.00007 0.00011 -0.00007 0.00000 -0.00015 -0.00009 0.00006 -0.00002 -0.00001 -0.00009 0.00005 0.00002 0.00009 0.00006 0.00002 -0.00002 0.00012 0.00008 -0.00008 -0.00013 -0.00002 -0.00007 -0.00011 -0.00002 -0.00006 0.00003 -0.00007 -0.00004 -0.00011 -0.00007 -0.00003 0.00003 -0.00004 0.00002 0.00005 0.00004 -0.00002 -0.00003 0.00005 -0.00001 0.00009 0.00003 0.00003 0.00004 0.00007 0.00008 2.39835 2.68613 2.64511 1.93009 2.74695 2.74080 2.71435 2.73791 2.74732 2.72031 2.65650 2.85847 2.65174 2.70855 2.71072 2.70833 2.71098 2.69332 2.06141 2.69299 2.06860 2.64161 2.07320 2.64120 2.06838 2.63518 2.07087 2.63740 2.07204 2.63661 2.07213 2.63649 2.07223 2.06975 2.06896 2.69979 2.06990 2.70158 2.07020 2.06960 2.06954 2.25455 2.02599 2.00191 2.06416 2.15941 2.05961 2.06379 2.16154 2.05699 2.05391 2.12938 2.09990 2.17133 2.09277 2.01908 2.09319 2.08149 2.10850 2.09004 2.08576 2.10715 2.16083 2.12261 1.99779 2.09825 2.07748 2.10745 2.11721 2.06467 2.10125 2.11876 2.11750 2.04689 2.11401 2.08980 2.07814 2.09630 2.07693 2.10996 2.10616 2.07303 2.10387 2.11694 2.06544 2.10080 2.11280 2.06882 2.10148 2.11447 2.06991 2.09879 2.09373 2.08632 2.10303 2.10127 2.09124 2.09067 2.10635 2.08896 2.08775 2.08823 2.10315 2.09179 2.08885 2.10239 2.09169 3.09417 -0.04820 -0.09131 3.04950 0.06228 3.13735 -3.03592 0.03915 3.12599 -0.01483 -0.01922 3.12315 0.01223 -3.13373 -3.12596 0.01127 3.13455 -0.01670 -0.01065 3.12129 -3.06775 0.07755 0.11944 -3.01844 -0.03772 3.12699 3.06104 -0.05744 -3.13950 0.05614 0.04753 -3.04002 -3.13485 0.00210 0.00593 -3.14030 -2.43484 0.77165 0.70318 -2.37351 -0.06119 3.09267 3.08380 -0.04553 -0.00073 3.13915 -3.13788 0.00200 -0.00401 3.13928 3.13318 -0.00672 -0.02000 3.13848 3.09819 -0.02652 0.02396 -3.13180 -3.09428 0.03315 0.00607 -3.14140 -3.13080 0.00491 0.00227 -3.12382 3.13134 0.00525 0.00251 3.14134 -3.12980 0.00903 -0.00317 -3.12767 3.08474 -0.03976 -0.00865 3.13892 3.13469 -0.00093 0.03863 -3.11862 -3.12015 0.00578 -0.00431 3.14094 3.13555 -0.00238 0.02136 3.13832 -3.10580 0.01115 0.00515 -3.14008 -3.13368 0.00427 -0.03226 3.13382 3.09225 -0.02486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000008 0.004805 0.001157 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.804355e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 23 9 5 9 24 5 7 12 6 8 13 10 9 11 14 16 15 17 18 25 19 26 20 27 21 28 18 29 19 30 22 31 23 32 33 34 22 35 23 36 37 38 1.2691 1.4213 1.3998 1.0214 1.4536 1.4504 1.4364 1.4488 1.4538 1.4396 1.4058 1.5127 1.4033 1.4333 1.4345 1.4332 1.4346 1.4253 1.0908 1.4251 1.0947 1.3979 1.0971 1.3977 1.0945 1.3945 1.0959 1.3957 1.0965 1.3952 1.0965 1.3952 1.0966 1.0953 1.0949 1.4287 1.0954 1.4296 1.0955 1.0952 1.0952 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 9 5 5 7 6 6 8 2 2 3 4 4 9 3 3 14 4 4 15 1 1 2 5 5 18 6 6 19 3 3 20 4 4 21 7 7 18 8 8 19 7 7 22 8 8 23 10 10 14 11 11 15 12 12 22 13 13 23 16 16 20 17 17 21 2 2 2 3 3 3 4 4 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 24 24 7 12 12 8 13 13 3 10 10 9 11 11 14 16 16 15 17 17 2 6 6 18 25 25 19 26 26 20 27 27 21 28 28 18 29 29 19 30 30 22 31 31 23 32 32 14 33 33 15 34 34 22 35 35 23 36 36 20 37 37 21 38 38 129.1769 116.0921 114.6884 118.2704 123.7229 118.0064 118.2479 123.8434 117.8594 117.6856 122.0039 120.3105 124.4115 119.906 115.6823 119.9319 119.2619 120.8058 119.7499 119.5035 120.7331 123.8101 121.6219 114.4551 120.2232 119.0347 120.7416 121.3064 118.2975 120.3923 121.3958 121.3283 117.2738 121.1223 119.7318 119.0747 120.1068 118.9975 120.8956 120.6735 118.7766 120.5427 121.292 118.3389 120.3691 121.054 118.5352 120.4058 121.1512 118.5917 120.2563 119.9625 119.5368 120.4946 120.3949 119.8197 119.7852 120.6843 119.6918 119.6167 119.6455 120.5053 119.8489 119.6842 120.4582 119.8425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 9 9 24 24 5 5 24 24 7 7 12 12 5 5 12 12 5 5 7 7 8 8 13 13 6 6 13 13 6 6 8 8 2 2 3 3 4 4 11 11 4 4 9 9 3 3 16 16 3 3 14 14 4 4 17 17 4 4 15 15 5 5 25 25 6 6 26 26 3 3 27 27 4 4 28 28 7 7 29 29 8 8 30 30 7 7 31 31 8 8 32 32 12 12 35 35 13 13 36 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 5 5 5 5 9 9 9 9 5 5 5 5 7 7 7 7 12 12 12 12 6 6 6 6 8 8 8 8 13 13 13 13 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 3 10 3 10 1 6 1 6 2 10 2 10 14 16 14 16 20 27 20 27 9 11 9 11 15 17 15 17 21 28 21 28 18 25 18 25 1 2 1 2 19 26 19 26 18 29 18 29 22 31 22 31 19 30 19 30 23 32 23 32 14 33 14 33 15 34 15 34 22 35 22 35 23 36 23 36 10 33 10 33 11 34 11 34 20 37 20 37 21 38 21 38 16 37 16 37 17 38 17 177.3592 -2.6854 -5.1673 174.7882 3.5533 179.7372 -173.9495 2.2344 179.114 -0.8423 -1.0897 178.9541 0.6957 -179.5528 -179.1124 0.6391 179.5989 -0.9485 -0.6043 178.8483 -175.7496 4.4507 6.8622 -172.9374 -2.1675 179.1617 175.3789 -3.2919 -179.8821 3.2171 2.7203 -174.1805 -179.6174 0.1126 0.3369 -179.9331 -139.5135 44.21 40.2938 -135.9827 -3.5087 177.1961 176.6747 -2.6205 -0.0434 179.8613 -179.7909 0.1137 -0.2269 179.8699 179.5224 -0.3808 -1.1451 179.8205 177.5091 -1.5254 1.3766 -179.4385 -177.2809 1.9041 0.344 -179.9877 -179.3814 0.2869 0.1267 -178.9828 179.4072 0.2978 0.1429 179.9867 -179.3311 0.5128 -0.1771 -179.1949 176.7437 -2.2742 -0.4893 179.8479 179.6079 -0.0549 2.2175 -178.6817 -178.7652 0.3356 -0.2453 179.9612 179.6559 -0.1375 1.2213 179.8101 -177.9484 0.6404 0.2923 -179.9129 -179.5516 0.2432 -1.8499 179.5525 177.1687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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3.358833 3.685044 2.477602 2.583504 4.799544 4.775797 4.965727 4.776690 4.536221 4.682554 3.827161 3.729785 4.903505 4.693894 0.000000 2.158393 2.700235 3.464246 5.275306 2.157474 4.239852 3.941660 6.636360 2.737569 1.090847 4.918126 4.700488 5.354015 3.442920 7.063994 5.376101 7.758160 2.193342 6.338865 5.924111 6.682053 6.212372 7.785133 3.705153 0.000000 2.603727 3.807496 6.151543 3.452249 4.921239 2.150299 7.344161 3.933544 2.609040 5.182154 1.094661 6.512910 4.689302 7.495635 3.434738 8.582191 5.367860 6.546227 2.192602 7.864539 5.909288 8.814221 6.200446 4.134042 4.558012 0.000000 4.968164 2.620082 2.214822 3.999766 2.826977 4.240297 3.484535 5.052157 3.874556 4.221151 5.423292 1.097091 3.402537 4.702079 6.068452 3.922048 5.461851 4.979101 6.236882 2.136177 4.009121 3.428587 5.019829 1.856971 4.928587 5.933053 0.000000 3.784258 2.502566 3.879236 2.198453 3.407173 2.801360 5.169170 3.474337 2.789121 4.411700 4.185844 3.694054 1.094538 5.875931 4.683102 6.038586 3.926782 5.554551 4.963189 4.834254 2.153661 5.912179 3.441789 2.247243 4.583796 4.886147 3.039371 0.000000 6.353669 5.371169 3.483479 8.341905 3.950181 7.758751 2.185904 9.739980 6.365469 3.453415 8.711055 4.658514 7.859261 1.095857 10.488365 2.713017 10.521258 2.171363 10.041364 4.904433 8.818127 4.104298 10.118321 5.876652 4.354355 8.531705 5.642850 6.903838 0.000000 6.187324 6.188894 8.355519 3.484011 7.606908 3.947585 9.793540 2.183860 5.453886 8.458234 3.441999 7.960569 4.659269 10.454597 1.096476 10.686743 2.708008 9.859003 2.169219 9.038241 4.897824 10.364635 4.098614 5.781975 8.155438 4.349070 6.946161 5.625954 11.548509 0.000000 7.597839 5.911923 3.474344 8.580912 4.670687 8.340303 2.180211 9.861679 7.202879 4.904581 9.430549 3.922571 7.889005 2.702139 10.777227 1.096527 10.381785 4.090976 10.596593 3.441209 8.551658 2.167032 9.796148 6.009108 5.978283 9.485539 5.018548 7.040439 2.458057 11.755090 0.000000 7.045315 6.417669 8.197799 3.481270 7.759976 4.671595 9.631711 2.182546 6.063306 8.830652 4.894020 7.505221 3.930490 10.507761 2.704444 10.306943 1.096577 10.147423 4.095189 8.365823 3.442470 9.759592 2.167404 5.780083 8.754219 5.972381 6.427563 5.022827 11.576156 2.455710 11.396388 0.000000 4.664019 4.643105 3.952045 7.532034 3.434609 6.639768 3.447120 8.941677 5.129516 2.173721 7.379420 5.387213 7.340615 2.164102 9.476478 4.654330 9.948933 1.095267 8.794551 6.195795 8.535002 5.892743 9.778584 5.490665 2.507134 6.988949 6.058411 6.410302 2.509055 10.568272 4.796284 10.986821 0.000000 4.969853 5.698262 8.043319 3.962020 7.009752 3.447612 9.372723 3.453965 4.651808 7.528362 2.183536 8.036841 5.396732 9.744691 2.167356 10.468409 4.656777 8.920937 1.094851 9.281721 6.197298 10.437450 5.894195 5.643535 7.002040 2.518632 7.210263 6.040698 10.811015 2.508474 11.456979 4.797906 9.448960 0.000000 7.304038 4.957153 3.460833 6.280269 4.707853 6.669243 3.942352 7.150609 6.283908 5.929228 7.818485 2.162576 5.490408 5.375606 8.223212 3.430851 7.241658 6.196596 8.530882 1.095353 5.644884 2.189890 6.553288 4.292307 6.852844 8.323420 2.445457 5.138845 5.981691 8.977969 4.344232 8.098345 7.274024 9.481413 0.000000 6.199258 4.805537 5.624920 3.460565 5.612524 4.705817 6.813881 3.938377 5.156070 6.735379 5.915573 4.903288 2.161118 7.770031 5.369697 7.282281 3.430449 7.725293 6.199328 5.551895 1.095506 6.746977 2.189049 4.212303 7.021299 6.837993 4.122684 2.472482 8.705917 5.973507 8.280243 4.343166 8.637319 7.274304 5.397523 0.000000 8.387721 6.237650 3.964147 8.281185 5.416936 8.405757 3.460620 9.344102 7.636445 6.214750 9.557472 3.440177 7.465317 4.659000 10.376248 2.167363 9.574192 5.889916 10.484459 2.190441 7.783683 1.095185 8.860871 5.914485 7.288303 9.857741 4.319111 6.843658 4.803409 11.222806 2.505549 10.493451 6.815247 11.403523 2.517878 7.420403 0.000000 7.508284 6.375684 7.594872 3.966323 7.475357 5.414184 8.910586 3.458316 6.424209 8.647913 6.200724 6.727259 3.443118 9.917211 4.656909 9.367548 2.166780 9.791805 5.893307 7.341570 2.191208 8.684291 1.095156 5.652321 8.795274 7.276587 5.737355 4.335821 10.907944 4.798471 10.418196 2.505345 10.706158 6.815973 6.958375 2.516099 9.293265 0.000000 0.4773684 0.1562498 0.1259759 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 255 255 255 255 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 73681 LenC2= 12230 LenP2D= 39056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 256 256 256 256 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -937.632870358509 -937.614287592410 0.018582766099 -937.848535997421 -0.234248405011 -937.864256698401 -0.015720700980 -937.984880770575 -0.120624072174 -937.988189810463 -0.003309039887 -937.988830779207 -0.000640968744 -937.988966479586 -0.000135700378 -937.988975317143 -0.000008837557 -937.989058949252 -0.000083632109 -937.989070087575 -0.000011138323 -937.989067105513 0.000002982062 -937.989070575677 -0.000003470164 -937.989070694949 -0.000000119272 -937.989070698141 -0.000000003191 -937.989070698201 -0.000000000061 -937.989070698290 -0.000000000088 -937.989070698272 0.000000000018 -937.989070698 18 9.341661558776e+02 -5.556250634163e+03 1.996464641103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51528096e-01 1.21616759e+00 7.20517769e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 7 6 6 6 6 6 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 1 1 0.003920136 -0.062330788 -0.041068014 0.005247650 0.000394971 -0.001940390 -0.014266953 -0.002262873 0.001628877 0.010531983 -0.002141042 -0.004313900 -0.014163690 0.012783737 0.011184096 0.006898427 0.004408936 -0.010056772 0.016622629 -0.000838148 -0.004125339 -0.014859739 0.004599535 0.006712414 0.002466148 0.062323824 0.040726832 0.000893115 -0.019190525 -0.012797046 -0.005850142 -0.009056468 0.012171666 -0.012491363 -0.012575073 -0.005554259 0.010695526 -0.012195595 0.004629340 0.010971453 0.010022415 0.004247922 -0.009136188 0.012279352 -0.005731417 0.003019413 -0.012782914 -0.009000652 -0.005522591 -0.008233866 0.012867550 -0.006402708 -0.010529053 -0.005551351 0.005666487 -0.013167710 0.008940124 0.008359190 0.012464129 0.006396603 -0.006616812 0.013038675 -0.008944062 -0.001530846 0.014160593 0.009621671 0.002997605 0.010265165 -0.013149051 -0.003251308 -0.007045486 -0.003419039 0.001263822 0.004782716 0.002900390 0.002403687 -0.001403416 -0.000305958 -0.002174235 0.004336984 0.003242304 0.002639787 -0.000542284 -0.001326536 0.005533591 -0.000107172 -0.001279252 -0.003585401 0.001085516 0.001684518 0.004486693 -0.000489762 -0.001290132 -0.004209482 0.001200887 0.001908763 0.001481216 -0.002103642 -0.001702048 -0.002032469 -0.001239625 0.003145830 -0.002450801 0.003192717 0.002612899 0.001936354 0.001194708 -0.003000755 0.003425436 0.002595223 0.000963306 -0.002915618 0.003105358 -0.001029130 0.062330788 0.012269916 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -938.002593348032 -938.002620524780 -0.000027176749 -938.002620263766 0.000000261014 -938.002620626649 -0.000000362883 -938.002620649865 -0.000000023216 -938.002620660183 -0.000000010318 -938.002620660482 -0.000000000299 -938.002620660476 0.000000000006 -938.002620660527 -0.000000000051 -938.002620661 9 9.331878656137e+02 -5.545837641143e+03 1.991766015277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 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. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V -18.742188 -14.047389 -10.012237 -9.958663 -9.936959 -9.931069 -9.930430 -9.927822 -9.922171 -9.920544 -9.920514 -9.919707 -9.919260 -9.918934 -9.918641 -9.918342 -9.918146 -9.914822 -9.912434 -9.911802 -9.907217 -9.904446 -9.899808 -0.955513 -0.870079 -0.809000 -0.794972 -0.759622 -0.748778 -0.723378 -0.703477 -0.684693 -0.677120 -0.671532 -0.657118 -0.602074 -0.576553 -0.569667 -0.567710 -0.564812 -0.545954 -0.518521 -0.499950 -0.482583 -0.470150 -0.460518 -0.453913 -0.442691 -0.436191 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5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13251 0.85918 0.97213 0.86971 1.31656 1.03624 1.02476 0.42861 0.23776 0.36667 1.15914 0.83109 0.82170 0.75915 0.97515 1.02025 1.12553 0.14242 0.22218 0.42054 1.17431 0.81379 0.74629 0.50602 0.91042 0.89733 0.80727 -0.15107 -0.05320 0.19538 1.17435 0.81375 0.74871 0.50351 0.88529 0.88682 0.82825 -0.08010 -0.01361 0.06014 1.17436 0.81395 0.76137 0.32781 0.80447 0.94385 0.82652 -0.07856 -0.10332 0.17946 1.17433 0.81379 0.74862 0.47769 0.88240 0.89807 0.82769 -0.01634 -0.12360 0.17481 1.17436 0.81383 0.75619 0.44483 0.90494 0.91589 0.78479 -0.34444 -0.05004 0.16927 1.17436 0.81381 0.75499 0.44513 0.88451 0.90271 0.81792 -0.22356 -0.05369 0.08787 1.17450 0.81391 0.78306 0.30465 0.89074 0.83938 0.76278 0.11764 0.06658 0.17116 1.17434 0.81406 0.75072 0.56585 0.92765 0.92488 0.77664 0.06442 0.15639 0.22020 1.17440 0.81398 0.75523 0.57122 0.88764 0.92589 0.79129 0.09470 0.18567 0.18485 1.17435 0.81400 0.74915 0.54055 0.92802 0.90480 0.78767 0.15781 0.03127 0.24735 1.17436 0.81397 0.75041 0.55886 0.90308 0.89370 0.82254 0.23802 0.08638 0.17042 1.17436 0.81403 0.75088 0.55472 0.93500 0.90104 0.78392 0.19528 0.12194 0.23656 1.17439 0.81399 0.75475 0.56146 0.90248 0.90406 0.80212 0.19113 0.13014 0.20062 1.17439 0.81400 0.75346 0.55703 0.93326 0.90628 0.77136 0.18174 0.09668 0.23813 1.17439 0.81399 0.75301 0.56437 0.90346 0.88930 0.81794 0.19769 0.10540 0.21042 1.17440 0.81409 0.75327 0.54414 0.91327 0.92644 0.76842 -0.00550 0.11129 0.23676 1.17440 0.81413 0.75395 0.53180 0.88875 0.91248 0.81028 0.06723 0.07267 0.21447 1.17441 0.81411 0.75322 0.54103 0.91024 0.92313 0.77183 0.01558 0.14268 0.23427 1.17441 0.81411 0.75488 0.53657 0.87766 0.90308 0.82238 0.06091 0.10116 0.20603 1.17440 0.81415 0.75415 0.52923 0.91301 0.92298 0.77217 0.04043 0.09995 0.22358 1.17441 0.81414 0.75416 0.53735 0.87903 0.91444 0.81346 0.05543 0.15366 0.15066 0.49550 0.17398 0.50494 0.18440 0.51167 0.21660 0.52023 0.28033 0.51547 0.20591 0.51563 0.24565 0.51527 0.24223 0.51580 0.24437 0.51549 0.24375 0.51576 0.25522 0.51522 0.24953 0.51605 0.25421 0.51548 0.24987 0.51580 0.25339 0.51557 0.25119 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N C C C C C 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 H H -0.244131 -0.477153 0.153470 0.192886 0.350090 0.142542 0.430377 0.395949 0.075598 -0.375149 -0.384870 -0.334979 -0.411744 -0.467730 -0.435126 -0.426309 -0.429964 -0.236586 -0.240158 -0.280493 -0.251209 -0.244057 -0.246729 0.330521 0.310660 0.271734 0.199435 0.278618 0.238724 0.242505 0.239825 0.240761 0.229024 0.235242 0.229738 0.234646 0.230802 0.233242 0.00000 -3.27048173e-01 1.45749683e+00 5.05818398e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8313 3.7046 1.2857 4.0085 -109.1711 -128.8644 -136.1072 -2.5758 -8.2961 -4.0263 15.5432 -4.1502 -11.3930 -2.5758 -8.2961 -4.0263 -0.5482 56.9871 -16.1852 2.8044 20.0633 19.4718 -17.5356 -0.9507 5.3071 31.6726 -7411.1994 -2488.8370 -603.9177 -108.3268 -36.3076 -98.7430 -7.7791 266.6588 9.4929 -1610.1057 -1554.8817 -507.3406 9.8480 72.2108 -18.0038 0 -938.0026207 4.694E-9 1.86E-5 11.5559663,-3.0855768,-8.4703896,-1.9150407,-6.1679181,-2.9934204 C01 [X(C21H15N1O1)] -0.3270482 1.4574968 0.5058184 @ 0.000005998 -0.000048733 -0.000015483 -0.000100871 -0.000034337 0.000009734 -0.000023041 0.000000924 0.000004280 0.000012923 0.000014251 -0.000011517 0.000078401 -0.000018448 -0.000019812 0.000004423 -0.000032312 0.000013152 0.000005837 -0.000012037 -0.000002816 0.000009989 0.000007786 -0.000016330 0.000000425 0.000100517 0.000020952 -0.000002738 0.000002800 0.000010083 0.000008001 0.000009146 -0.000014190 0.000014099 0.000023521 0.000003414 -0.000011925 -0.000020359 0.000014627 -0.000009576 0.000002278 0.000009005 0.000003065 -0.000013109 0.000007593 0.000000407 0.000004105 0.000003522 0.000000187 0.000003090 -0.000004264 -0.000005966 -0.000003382 -0.000000151 -0.000016779 0.000018376 0.000000689 -0.000008292 -0.000008394 -0.000000235 -0.000001845 0.000004493 -0.000004532 0.000001219 -0.000013128 -0.000000325 0.000001850 0.000006879 -0.000003068 0.000023549 0.000009675 0.000001061 -0.000008538 0.000001561 0.000004647 -0.000003321 0.000004446 0.000001193 -0.000001552 -0.000009499 -0.000000648 0.000002792 0.000008526 -0.000005192 -0.000001540 -0.000008749 0.000001607 -0.000001613 0.000005766 -0.000006746 -0.000000309 -0.000001359 0.000004948 0.000001713 0.000002256 -0.000003895 0.000005868 -0.000000025 0.000005740 -0.000000813 0.000004610 -0.000001121 0.000002898 -0.000004079 -0.000001273 0.000007890 -0.000002298 0.000000250 0.000004766 -0.000004784 -0.000001367 0.000002419 0.000000026 -0.000003533 282.2307999999998 AuxInfo=1/0/N:23,22,21,20,19,18,17,16,15,14,13,12,11,10,8,7,4,3,6,5,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:38O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s3;s4;s1s2s6;s5;s6;s3;s4;s7;s8;s7;s8;s10s14;s11s15;s12;s13;s16s20;s17s21;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000225635 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C21H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:23,22,21,20,19,18,17,16,15,14,13,12,11,10,8,7,4,3,6,5,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:38O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s3;s4;s1s2s6;s5;s6;s3;s4;s7;s8;s7;s8;s10s14;s11s15;s12;s13;s16s20;s17s21;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28173.inp" -scrdir="/scratch/" chk=000225635-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225635 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 16 14 12 12 12 12 12 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 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000036 0.060086 0.016613 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.586210e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1682.8811242851 260 612 260 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:23,22,21,20,19,18,17,16,15,14,13,12,11,10,8,7,4,3,6,5,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:38O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s3;s4;s1s2s6;s5;s6;s3;s4;s7;s8;s7;s8;s10s14;s11s15;s12;s13;s16s20;s17s21;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.355229 0.000000 4.435530 2.460325 0.000000 3.680035 3.056576 5.166392 0.000000 3.004991 1.421344 1.453637 4.435778 0.000000 2.431448 2.449672 4.868288 1.448832 3.833244 0.000000 5.427632 3.778386 1.450363 6.589158 2.492736 6.225189 0.000000 4.879937 4.427062 6.483296 1.453820 5.824819 2.491288 7.925818 0.000000 1.269097 1.399809 3.809395 2.620015 2.548220 1.512692 5.033230 3.916124 0.000000 2.900328 2.472717 2.480307 5.387540 1.405781 4.540477 2.850825 6.791335 3.052998 0.000000 2.906109 3.582231 5.994140 2.468918 4.883171 1.403259 7.303358 2.838924 2.469259 5.399313 0.000000 5.214303 2.912255 1.436369 4.910759 2.548448 4.966607 2.474506 6.061399 4.296035 3.816313 6.144000 0.000000 4.199430 3.058797 4.664870 1.439558 4.199447 2.548446 6.033884 2.478290 3.109310 5.261378 3.807828 4.272936 0.000000 5.341951 4.275378 2.496497 7.253371 2.854330 6.666613 1.433319 8.650708 5.286486 2.456047 7.636538 3.790379 6.811255 0.000000 5.112614 5.122872 7.346510 2.497080 6.542103 2.851277 8.775798 1.433179 4.358311 7.368604 2.442408 7.043662 3.791765 9.393391 0.000000 6.794851 4.949120 2.488997 7.531936 3.804593 7.346064 1.434457 8.790387 6.284713 4.285269 8.460993 2.826090 6.846557 2.493588 9.720661 0.000000 6.137276 5.403253 7.166746 2.495177 6.724217 3.804532 8.594754 1.434593 5.111848 7.800828 4.273315 6.520271 2.834063 9.455437 2.492685 9.298200 0.000000 4.263800 3.769921 2.856944 6.740580 2.454519 5.955166 2.450340 8.155131 4.476045 1.425253 6.810293 4.291973 6.479466 1.394481 8.772977 3.764050 9.102097 0.000000 4.311771 4.795874 7.149718 2.867353 6.159829 2.465382 8.515981 2.458197 3.806735 6.784538 1.425061 7.091111 4.302513 8.958584 1.395671 9.587037 3.768799 8.195543 0.000000 6.600491 4.309888 2.471694 6.115812 3.821169 6.303864 2.847012 7.157397 5.693103 4.951316 7.470148 1.397894 5.362314 4.280288 8.189538 2.441256 7.433095 5.125751 8.338907 0.000000 5.588687 4.348334 5.588529 2.470961 5.378696 3.817495 6.903238 2.843332 4.505233 6.507610 4.936828 4.924856 1.397657 7.815552 4.275316 7.509148 2.442508 7.636626 5.129186 5.755594 0.000000 7.295190 5.168336 2.869018 7.344005 4.321760 7.388897 2.466461 8.470988 6.564910 5.146507 8.541449 2.452778 6.577703 3.774010 9.476041 1.395241 8.803540 4.916662 9.519673 1.428669 7.029450 0.000000 6.436236 5.377791 6.789876 2.871268 6.544573 4.319059 8.153108 2.463638 5.352916 7.687714 5.132475 6.032875 2.456946 9.095772 3.771025 8.730711 1.395176 8.884430 4.920418 6.808118 1.429623 8.156199 0.000000 3.214548 1.021357 2.574542 2.684168 2.083350 2.493784 4.015430 3.948534 2.048649 3.358832 3.685044 2.477601 2.583505 4.799543 4.775797 4.965727 4.776690 4.536221 4.682555 3.827161 3.729785 4.903504 4.693894 0.000000 2.158393 2.700236 3.464246 5.275305 2.157474 4.239852 3.941661 6.636360 2.737569 1.090848 4.918126 4.700488 5.354015 3.442920 7.063994 5.376102 7.758160 2.193342 6.338865 5.924112 6.682053 6.212372 7.785133 3.705153 0.000000 2.603727 3.807496 6.151542 3.452248 4.921239 2.150299 7.344161 3.933544 2.609039 5.182154 1.094661 6.512910 4.689301 7.495634 3.434738 8.582191 5.367860 6.546227 2.192602 7.864539 5.909287 8.814220 6.200446 4.134042 4.558011 0.000000 4.968164 2.620082 2.214823 3.999766 2.826978 4.240296 3.484536 5.052157 3.874556 4.221151 5.423292 1.097091 3.402537 4.702080 6.068452 3.922048 5.461850 4.979102 6.236882 2.136177 4.009121 3.428588 5.019828 1.856971 4.928587 5.933053 0.000000 3.784258 2.502566 3.879236 2.198453 3.407173 2.801360 5.169170 3.474337 2.789121 4.411700 4.185844 3.694053 1.094537 5.875931 4.683102 6.038586 3.926782 5.554551 4.963189 4.834254 2.153660 5.912179 3.441789 2.247243 4.583796 4.886147 3.039371 0.000000 6.353668 5.371168 3.483479 8.341904 3.950180 7.758751 2.185904 9.739979 6.365469 3.453414 8.711055 4.658514 7.859261 1.095857 10.488365 2.713018 10.521258 2.171363 10.041364 4.904433 8.818127 4.104298 10.118320 5.876652 4.354355 8.531705 5.642850 6.903838 0.000000 6.187324 6.188894 8.355519 3.484011 7.606908 3.947585 9.793541 2.183860 5.453886 8.458234 3.441999 7.960569 4.659269 10.454596 1.096476 10.686743 2.708008 9.859004 2.169219 9.038242 4.897824 10.364635 4.098614 5.781975 8.155437 4.349070 6.946161 5.625954 11.548509 0.000000 7.597839 5.911922 3.474343 8.580911 4.670686 8.340302 2.180211 9.861679 7.202878 4.904581 9.430549 3.922571 7.889005 2.702140 10.777227 1.096526 10.381784 4.090976 10.596593 3.441208 8.551658 2.167031 9.796147 6.009108 5.978283 9.485538 5.018548 7.040438 2.458058 11.755089 0.000000 7.045315 6.417668 8.197799 3.481270 7.759976 4.671595 9.631711 2.182547 6.063306 8.830652 4.894020 7.505221 3.930490 10.507761 2.704443 10.306942 1.096576 10.147423 4.095189 8.365823 3.442470 9.759591 2.167405 5.780083 8.754219 5.972380 6.427563 5.022827 11.576155 2.455710 11.396387 0.000000 4.664019 4.643105 3.952044 7.532033 3.434609 6.639768 3.447120 8.941677 5.129516 2.173721 7.379420 5.387213 7.340615 2.164101 9.476478 4.654330 9.948933 1.095267 8.794552 6.195795 8.535002 5.892742 9.778584 5.490665 2.507134 6.988949 6.058411 6.410302 2.509054 10.568271 4.796284 10.986821 0.000000 4.969853 5.698263 8.043320 3.962020 7.009752 3.447612 9.372724 3.453965 4.651808 7.528362 2.183536 8.036841 5.396732 9.744691 2.167357 10.468410 4.656777 8.920937 1.094850 9.281722 6.197298 10.437450 5.894196 5.643536 7.002040 2.518632 7.210263 6.040698 10.811015 2.508474 11.456979 4.797906 9.448960 0.000000 7.304038 4.957153 3.460833 6.280269 4.707852 6.669243 3.942351 7.150609 6.283908 5.929228 7.818485 2.162576 5.490408 5.375606 8.223212 3.430851 7.241658 6.196596 8.530882 1.095352 5.644884 2.189890 6.553287 4.292307 6.852844 8.323420 2.445457 5.138845 5.981691 8.977969 4.344231 8.098345 7.274024 9.481413 0.000000 6.199258 4.805537 5.624921 3.460565 5.612524 4.705817 6.813882 3.938377 5.156071 6.735379 5.915573 4.903288 2.161118 7.770031 5.369697 7.282281 3.430448 7.725294 6.199328 5.551895 1.095506 6.746977 2.189048 4.212303 7.021300 6.837993 4.122684 2.472482 8.705917 5.973507 8.280243 4.343165 8.637319 7.274304 5.397523 0.000000 8.387721 6.237650 3.964147 8.281185 5.416935 8.405757 3.460619 9.344102 7.636445 6.214750 9.557473 3.440178 7.465317 4.659000 10.376248 2.167362 9.574192 5.889916 10.484459 2.190441 7.783684 1.095186 8.860871 5.914485 7.288303 9.857741 4.319111 6.843658 4.803409 11.222807 2.505548 10.493451 6.815247 11.403523 2.517879 7.420403 0.000000 7.508284 6.375684 7.594872 3.966324 7.475357 5.414184 8.910586 3.458317 6.424209 8.647913 6.200724 6.727259 3.443118 9.917211 4.656909 9.367548 2.166779 9.791805 5.893307 7.341570 2.191208 8.684291 1.095156 5.652321 8.795274 7.276587 5.737355 4.335821 10.907944 4.798471 10.418195 2.505345 10.706158 6.815973 6.958374 2.516099 9.293265 0.000000 C21H15NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:23,22,21,20,19,18,17,16,15,14,13,12,11,10,8,7,4,3,6,5,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:38O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s3;s4;s1s2s6;s5;s6;s3;s4;s7;s8;s7;s8;s10s14;s11s15;s12;s13;s16s20;s17s21;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4773684 0.1562498 0.1259759 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 73681 LenC2= 12230 LenP2D= 39056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 256 256 256 256 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -937.661135908739 -937.757345752109 -0.096209843370 -937.813740987108 -0.056395234998 -937.383031673860 0.430709313247 -937.972775972044 -0.589744298184 -937.997211305653 -0.024435333609 -938.002402924400 -0.005191618747 -938.002730736697 -0.000327812297 -938.002769589525 -0.000038852828 -938.002775016740 -0.000005427215 -938.002667988955 0.000107027786 -938.002689051904 -0.000021062950 -938.002686646084 0.000002405820 -938.002689448648 -0.000002802564 -938.002689463134 -0.000000014486 -938.002689464219 -0.000000001085 -938.002689464471 -0.000000000253 -938.002689464504 -0.000000000033 -938.002689464518 -0.000000000014 -938.002689465 19 9.331874464788e+02 -5.545836767593e+03 1.991765507364e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224974 IEndB= 224974 NGot= 402653184 MDV= 402512711 LenX= 402512711 LenY= 402444670 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 9.39D+02 1.83D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.90D+02 2.40D+00. 114 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 9.92D-01 8.11D-02. 114 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 3.91D-04 1.27D-03. 90 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 1.23D-07 2.78D-05. 17 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 1.87D-11 3.30D-07. 3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 4.03D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 566 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.953 -3.077 289.749 -26.412 1.299 127.279 633.670 -9.687 682.888 -80.928 -3.965 237.699 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6067.500S Sat Dec 9 17:08:36 2017 -18.74219 -14.04739 -10.01224 -9.95866 -9.93697 -9.93108 -9.93044 -9.92783 -9.92217 -9.92055 -9.92052 -9.91972 -9.91927 -9.91894 -9.91865 -9.91835 -9.91815 -9.91483 -9.91244 -9.91181 -9.90722 -9.90445 -9.89981 -0.95552 -0.87008 -0.80901 -0.79498 -0.75963 -0.74878 -0.72338 -0.70348 -0.68470 -0.67712 -0.67153 -0.65712 -0.60208 -0.57656 -0.56967 -0.56771 -0.56482 -0.54596 -0.51852 -0.49995 -0.48259 -0.47015 -0.46052 -0.45392 -0.44269 -0.43619 -0.42316 -0.41150 -0.39826 -0.39386 -0.39020 -0.38508 -0.38099 -0.37619 -0.36455 -0.36420 -0.35926 -0.35562 -0.34719 -0.34091 -0.33563 -0.31123 -0.30864 -0.30522 -0.30329 -0.30132 -0.29796 -0.27998 -0.26740 -0.23678 -0.23589 -0.22660 -0.21588 -0.20322 -0.18576 -0.09336 -0.07362 -0.05583 -0.04869 -0.04556 -0.01362 0.01039 0.03636 0.04775 0.05342 0.09407 0.09999 0.10443 0.11020 0.11310 0.11536 0.11924 0.12248 0.12777 0.13300 0.13475 0.13928 0.14554 0.14729 0.15712 0.17016 0.18155 0.18792 0.19131 0.19833 0.20874 0.21192 0.21864 0.21914 0.22479 0.23200 0.24200 0.24403 0.24945 0.25135 0.26031 0.26576 0.27054 0.27623 0.28089 0.28845 0.29124 0.30053 0.30278 0.31105 0.31831 0.32198 0.32664 0.33212 0.33846 0.34222 0.34365 0.34721 0.35139 0.35584 0.35727 0.36311 0.36642 0.37035 0.37119 0.37773 0.38274 0.38542 0.38753 0.39177 0.39391 0.39696 0.40079 0.40087 0.40801 0.41209 0.42045 0.42360 0.42593 0.42993 0.43610 0.44229 0.45006 0.45578 0.45987 0.47625 0.47993 0.48791 0.49424 0.49792 0.51146 0.52960 0.54946 0.55763 0.56240 0.57713 0.58511 0.59058 0.59345 0.60447 0.61204 0.62310 0.62635 0.63058 0.63879 0.64591 0.67119 0.68920 0.69500 0.70857 0.72268 0.73026 0.75567 0.76521 0.76835 0.77988 0.78731 0.81943 0.82903 0.85624 0.88824 0.89474 0.92678 0.93187 0.94009 0.95139 0.95526 0.96589 0.97107 0.97999 0.98749 0.99633 1.00149 1.01024 1.02824 1.04518 1.05695 1.10607 1.11877 1.13736 1.15248 1.16393 1.18309 1.18806 1.19388 1.21012 1.22075 1.23197 1.25265 1.26505 1.31363 1.34418 1.35992 1.40063 1.43814 1.45801 1.48426 1.49845 1.72514 22.24622 22.29395 22.46507 22.47516 22.53374 22.55814 22.56794 22.57189 22.58326 22.60698 22.62068 22.65787 22.66190 22.68373 22.69030 22.71204 22.71954 22.75654 22.76406 22.78098 22.78789 31.50463 41.56374 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N C C C C C 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 H H -0.244015 -0.477031 0.153477 0.192734 0.350074 0.142698 0.430364 0.395824 0.075276 -0.375108 -0.384880 -0.335011 -0.411659 -0.467741 -0.435101 -0.426325 -0.429903 -0.236530 -0.240150 -0.280468 -0.251240 -0.244071 -0.246741 0.330510 0.310646 0.271731 0.199470 0.278585 0.238736 0.242517 0.239842 0.240751 0.229014 0.235253 0.229740 0.234672 0.230806 0.233253 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 O N C C C C C C C C C C C C C C C C C C C C C -0.244015 -0.146521 0.153477 0.192734 0.350074 0.142698 0.430364 0.395824 0.075276 -0.064462 -0.113149 -0.135541 -0.133074 -0.229006 -0.192584 -0.186483 -0.189152 -0.007515 -0.004897 -0.050729 -0.016568 -0.013264 -0.013488 0.00000 3.20645369e-01 1.45748376e+00 -5.10032703e-01 3.43953294e+02 -3.07745848e+00 2.89749273e+02 -2.64115053e+01 1.29870997e+00 1.27278714e+02 -1.8299 0.0005 0.0005 0.0006 3.7504 6.7620 20.5197 35.0786 44.9856 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4109 35.0752 44.9795 74.7986 99.0786 131.3335 168.7163 178.7919 193.9569 200.0953 230.3850 286.3479 290.8117 343.0895 404.6409 418.0975 422.8667 441.0797 471.6122 472.6095 489.2221 507.4516 510.8597 523.9671 545.7452 562.9669 601.4441 637.4436 638.5842 651.8988 658.2408 712.7518 723.9307 739.6644 759.6048 781.4821 784.0742 788.0030 788.9930 806.0069 809.1206 829.0172 862.1155 871.1192 880.2487 891.6114 930.2375 937.2616 953.6208 974.8097 984.6225 987.4373 994.7723 996.0275 1001.4492 1022.7601 1035.0726 1048.1082 1073.3265 1089.4785 1135.4301 1152.5896 1157.9612 1179.4303 1183.1129 1189.1595 1199.6551 1235.4920 1236.1799 1242.5639 1271.0393 1282.5156 1290.3235 1359.5672 1368.8641 1401.0485 1407.1201 1410.6261 1417.8109 1439.1778 1442.3094 1451.4535 1455.1352 1488.2513 1514.5557 1533.5585 1580.7819 1589.2305 1590.1855 1597.2368 1607.4402 1629.1119 1635.1871 3109.7347 3124.5933 3125.1822 3128.2745 3129.7081 3135.6925 3142.8418 3149.0380 3152.2482 3154.6277 3163.6735 3166.2381 3167.2646 3195.2994 3537.2448 5.0030 5.1424 5.3591 7.2431 3.9988 4.8931 4.3544 4.0774 4.6148 5.0214 5.4081 4.9322 5.0958 6.9172 3.9940 3.9612 3.0649 4.6400 3.2880 3.3739 6.2477 5.1903 6.9640 6.5759 4.7254 2.6914 4.4066 1.9802 3.8271 4.4936 2.3822 4.7212 4.4213 1.3198 1.4672 5.5875 2.0754 5.1308 1.8900 5.4781 1.4146 1.7570 4.3075 1.9058 5.7660 1.6160 1.3453 1.4245 1.4091 1.4049 4.8526 1.3440 1.4448 1.3521 1.3251 3.6015 2.5124 2.3787 2.1590 2.1783 1.9831 1.4029 1.3632 1.1057 1.1128 1.2563 1.4037 1.8806 1.8981 1.9050 1.6455 2.5084 2.0469 2.4133 2.5641 2.6150 2.6306 5.8852 5.8667 2.5115 2.6215 2.3016 2.3466 2.4259 3.7631 3.0672 6.9321 6.3746 6.5149 5.5890 4.4402 6.5435 5.3511 1.0867 1.0866 1.0876 1.0873 1.0870 1.0885 1.0937 1.0919 1.0942 1.0968 1.1003 1.1001 1.0986 1.0944 1.0756 0.0012 0.0037 0.0064 0.0239 0.0231 0.0497 0.0730 0.0768 0.1023 0.1185 0.1691 0.2383 0.2539 0.4797 0.3853 0.4080 0.3229 0.5319 0.4309 0.4440 0.8810 0.7875 1.0708 1.0637 0.8292 0.5026 0.9392 0.4741 0.9195 1.1251 0.6081 1.4131 1.3652 0.4254 0.4988 2.0105 0.7517 1.8771 0.6932 2.0968 0.5457 0.7115 1.8863 0.8521 2.6323 0.7569 0.6859 0.7373 0.7550 0.7865 2.7718 0.7721 0.8424 0.7903 0.7830 2.2197 1.5859 1.5396 1.4654 1.5234 1.5064 1.0980 1.0769 0.9062 0.9177 1.0467 1.1903 1.6913 1.7089 1.7330 1.5663 2.4309 2.0079 2.6282 2.8308 3.0243 3.0688 6.8998 6.9483 3.0649 3.2130 2.8568 2.9275 3.1657 5.0859 4.2500 10.2061 9.4859 9.7062 8.4009 6.7596 10.2320 8.4300 6.1918 6.2505 6.2582 6.2693 6.2733 6.3060 6.3648 6.3798 6.4060 6.4307 6.4884 6.4976 6.4932 6.5836 7.9289 0.1528 0.5661 0.3729 5.5770 0.5929 0.9590 1.4834 3.0517 2.5595 1.6795 0.3378 3.6001 2.0853 9.0739 1.9892 4.5524 12.5933 1.9445 0.0546 0.1939 12.0358 6.4559 1.1781 4.9900 11.8625 3.5196 5.3023 20.7404 1.4003 2.4093 44.4080 1.9559 5.9137 19.0895 1.9845 3.5366 60.6646 3.2000 82.0477 3.2557 72.2124 33.3802 2.2833 24.4300 11.7572 4.9432 3.0804 0.2746 1.2409 1.6604 2.6850 0.1620 2.4095 6.0568 0.6491 2.1826 9.7662 8.9739 7.2862 14.2369 20.7000 4.6102 3.6500 3.9317 0.8466 6.0999 11.9352 2.2239 5.6666 66.6325 14.5646 15.4092 59.3541 69.1839 4.5854 2.3583 53.3684 3.3613 85.6444 3.0096 0.7589 2.3603 1.3095 370.1447 13.1053 232.7988 52.0037 15.4982 12.6064 19.7284 79.1239 1.7201 2.5327 19.3014 1.6229 0.9648 2.9803 2.0034 6.0458 31.7275 13.5779 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