Gaussian 09 GINC-KIMIK2078 CBGUSER 000250220 EM64L-G09RevD.01 10-Feb-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 320.21429999999975 0 1 AuxInfo=1/0/N:18,25,21,22,15,16,19,23,17,13,9,11,7,8,10,24,20,12,14,6,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:43O1OO1ONNC3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s6s7;s9;s1s8;s6s8;s3s5s12;s7;s10;s11;s5;s11;s2s17;s15;s16s21;s19;s4s20s23;s2;s9;s9;s13;s6;s15;s16;s17;s18;s18;s18;s19;s21;s22;s23;s4;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1002.inp" -scrdir="/scratch/" chk=000250220.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 000250220 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 16 16 16 16 14 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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 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 R42 R43 R44 R45 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 12 13 15 15 16 16 17 17 18 18 18 19 19 20 21 21 22 23 23 25 25 25 12 20 25 14 24 40 9 14 18 10 13 29 8 10 15 12 13 11 26 27 16 17 19 14 28 21 30 22 31 20 32 33 34 35 23 36 24 22 37 38 24 39 41 42 43 1.2089 1.3847 1.4509 1.2225 1.3716 0.999 1.4874 1.3881 1.4786 1.4173 1.3901 1.0039 1.446 1.4324 1.4067 1.4505 1.4001 1.5119 1.1113 1.1206 1.4064 1.409 1.3966 1.5545 1.0847 1.3848 1.0922 1.3856 1.0849 1.3875 1.0954 1.1026 1.1038 1.1068 1.4022 1.0888 1.4234 1.4193 1.0896 1.0896 1.3942 1.089 1.0968 1.0941 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 A74 20 24 9 9 14 10 10 13 8 8 10 7 7 12 5 5 5 11 11 26 6 6 7 9 9 17 1 1 8 6 6 8 3 3 5 7 7 21 10 10 22 11 11 20 5 5 5 33 33 34 11 11 23 2 2 17 15 15 22 16 16 21 19 19 24 4 4 20 2 2 2 41 41 42 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 40 14 18 18 13 29 29 10 15 15 12 13 13 11 26 27 26 27 27 7 16 16 17 19 19 8 14 14 8 28 28 5 12 12 21 30 30 22 31 31 20 32 32 33 34 35 34 35 35 23 36 36 17 24 24 22 37 37 21 38 38 24 39 39 20 23 23 41 42 43 42 43 43 116.538 110.6023 119.0955 117.3212 121.8684 108.7651 125.1946 126.0398 106.9798 133.5707 119.4496 125.1432 107.353 127.5032 110.7244 109.4477 108.0991 111.8221 110.1777 106.4132 107.3967 130.5429 122.0604 118.4432 121.062 120.4838 126.3794 120.532 113.0876 109.504 122.2471 128.2488 121.8464 121.2402 116.9075 118.3279 119.2919 122.3796 116.9714 121.2393 121.7893 119.1197 119.2398 121.6378 110.5698 111.7771 110.5403 108.185 106.8298 108.7766 120.6758 120.3696 118.9545 126.4854 113.089 120.3902 121.5552 119.9067 118.5379 121.6352 119.7911 118.5736 119.1211 121.3256 119.5527 122.153 117.638 120.2046 101.9014 110.3748 110.0646 111.34 111.2879 111.486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 25 25 20 20 20 40 40 14 14 14 18 18 18 9 9 18 18 9 9 9 14 14 14 13 13 29 29 10 10 29 29 10 10 15 15 8 8 15 15 8 8 10 10 7 7 13 13 7 7 12 12 5 5 26 26 27 27 6 6 7 7 9 9 19 19 9 9 17 17 1 1 8 8 7 7 30 30 10 10 31 31 11 11 32 32 11 11 36 36 2 2 17 17 15 15 37 37 19 19 39 39 2 2 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 20 20 25 25 25 24 24 9 9 9 9 9 9 14 14 14 14 18 18 18 18 18 18 10 10 10 10 13 13 13 13 8 8 8 8 10 10 10 10 15 15 15 15 12 12 12 12 13 13 13 13 11 11 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 14 14 14 14 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 22 22 22 22 24 24 24 24 17 24 41 42 43 20 23 11 26 27 11 26 27 3 12 3 12 33 34 35 33 34 35 7 16 7 16 8 28 8 28 12 13 12 13 6 16 6 16 21 30 21 30 1 14 1 14 6 28 6 28 17 19 17 19 17 19 22 31 22 31 20 32 20 32 23 36 23 36 3 5 3 5 22 37 22 37 21 38 21 38 2 24 2 24 24 39 24 39 4 23 4 23 16 38 16 38 4 20 4 20 21.0803 -161.0942 174.7652 56.4064 -67.0717 5.644 -175.1177 -78.9287 157.3547 41.8453 86.4388 -37.2778 -152.7872 -10.4039 168.7219 -175.0801 4.0457 34.1221 -86.4671 152.2115 -160.9432 78.4676 -42.8538 -0.02 179.9549 -179.791 0.1839 0.2558 -179.6004 -179.9757 0.1682 -179.8963 0.3652 0.1276 -179.611 -0.2125 179.81 179.7677 -0.2099 -179.8645 0.4169 0.1617 -179.5568 -0.5176 179.1221 179.1679 -1.1924 -0.3855 179.4596 179.884 -0.2709 78.2285 -100.5727 -159.4304 21.7684 -41.3037 139.8951 -179.8693 0.0553 0.1025 -179.9729 -178.3956 1.0104 0.4128 179.8187 178.9072 -1.2236 0.1304 179.9996 -101.4313 79.4372 78.9054 -100.226 -0.0188 -179.8972 179.6906 -0.1879 0.0457 179.9533 -179.8785 0.0291 176.861 -0.82 -2.5301 179.7889 -0.2581 179.4677 179.8709 -0.4033 1.9444 -177.2748 179.9177 0.6985 -0.0895 -179.9982 179.7906 -0.1181 -179.4038 -0.15 0.8655 -179.8807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 258 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 14892 LenP2D= 46546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.49D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00217 0.00355 0.00642 0.00889 0.00964 0.01405 0.01481 0.01600 0.01629 0.01682 0.01704 0.01744 0.01761 0.01909 0.01951 0.01981 0.02009 0.02017 0.02038 0.02054 0.02069 0.02073 0.02093 0.02096 0.02118 0.02143 0.02153 0.02157 0.02179 0.02190 0.03474 0.03687 0.04641 0.05695 0.06465 0.07079 0.07405 0.09983 0.10007 0.10569 0.13330 0.15066 0.15585 0.15904 0.15929 0.15962 0.15984 0.16000 0.16000 0.16001 0.16005 0.16006 0.16011 0.16018 0.16063 0.16426 0.16623 0.18645 0.21954 0.22402 0.22500 0.22614 0.22926 0.23498 0.23794 0.24241 0.24623 0.24671 0.24817 0.24917 0.25058 0.25311 0.25370 0.26458 0.26582 0.29231 0.31491 0.32008 0.32561 0.32974 0.33187 0.33443 0.33473 0.34046 0.34237 0.34305 0.34342 0.34548 0.34856 0.34875 0.34912 0.34925 0.34959 0.35409 0.35420 0.35675 0.36177 0.36874 0.38586 0.40062 0.40391 0.41527 0.41620 0.41669 0.42188 0.43860 0.44399 0.45014 0.45371 0.45883 0.46004 0.46748 0.46962 0.47015 0.47247 0.47942 0.49028 0.50217 0.53467 0.62373 0.78925 0.96984 RFO step: Lambda=-1.37564608D-07. 1 2 3 0.00216722 0.00000143 0.00000000 0.00000061 0.00000011 0.00000011 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 R42 R43 R44 R45 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 A67 A68 A69 A70 A71 A72 A73 A74 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 D101 2.41324 2.66864 2.76591 2.42491 2.64203 1.87903 2.82290 2.60773 2.79106 2.66796 2.61326 1.92515 2.76706 2.71104 2.67906 2.75471 2.66736 2.87786 2.09060 2.08452 2.66318 2.68882 2.67172 2.93150 2.05386 2.66597 2.06473 2.66680 2.07030 2.65261 2.06901 2.08870 2.08909 2.07335 2.67622 2.07201 2.69649 2.69187 2.07026 2.07028 2.65336 2.06697 2.07843 2.09111 2.09167 2.04963 1.88850 2.05568 2.01428 2.21230 1.92022 2.18157 2.18109 1.86883 2.33757 2.07678 2.19043 1.86109 2.23161 1.98287 1.86956 1.85692 1.92049 1.93107 1.89976 1.86792 2.26903 2.14623 2.08140 2.11830 2.08349 2.12772 2.09525 2.05968 1.90670 2.14700 2.22846 2.12749 2.09486 2.05970 2.06827 2.08989 2.12500 2.04200 2.12876 2.11243 2.08677 2.07055 2.12584 1.93779 1.88631 1.94336 1.90987 1.88119 1.90508 2.11185 2.08912 2.08217 2.20585 1.96830 2.10902 2.12008 2.08506 2.07804 2.11301 2.08443 2.08574 2.08682 2.12383 2.07253 2.09320 2.10156 2.08841 1.84168 1.93564 1.93464 1.91889 1.91904 1.91298 0.00381 -3.13239 3.13733 1.06013 -1.06902 -0.00068 -3.13756 -1.76626 2.39241 0.36271 1.33251 -0.79201 -2.82171 0.11765 -2.97298 -2.97565 0.21690 1.41002 -0.68475 -2.77698 -1.77887 2.40954 0.31732 0.00330 -3.13956 -3.11314 0.02719 -0.00017 -3.09647 3.11627 0.01997 -3.12666 0.00491 0.01325 -3.13836 -0.00500 3.13775 3.13797 -0.00247 -3.13656 0.01289 0.00320 -3.13054 -0.08697 3.08972 3.06678 -0.03972 -0.00296 3.09065 3.12830 -0.06128 1.24002 -1.90332 -2.94724 0.19260 -0.84725 2.29260 -3.13984 0.00042 0.00031 3.14057 -3.14019 0.00933 0.00312 -3.13055 3.14080 -0.01068 -0.00254 3.12916 -2.59604 0.49559 0.51114 -2.68043 -0.00195 -3.13952 3.13162 -0.00595 0.00103 3.14032 -3.13924 0.00005 -3.13663 -0.00083 -0.00322 3.13259 -0.00039 3.13817 -3.13213 0.00642 -0.00249 3.13443 -3.13903 -0.00211 -0.00022 -3.13950 3.13737 -0.00191 3.13959 0.00270 0.00095 -3.13594 -0.00003 0.00001 0.00002 -0.00002 0.00007 0.00002 0.00006 -0.00009 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00005 0.00000 0.00005 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00006 -0.00001 0.00008 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00005 -0.00004 0.00009 0.00002 -0.00002 0.00001 -0.00006 0.00005 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 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-0.00025 -0.00015 0.00017 -0.00011 0.00020 0.00011 0.00015 0.00008 0.00012 -0.00012 -0.00019 -0.00008 -0.00016 0.00067 0.00081 0.00029 0.00043 -0.00039 0.00016 -0.00007 0.00048 0.00199 0.00204 0.00168 0.00173 0.00195 0.00200 -0.00004 0.00006 -0.00009 0.00001 0.00010 0.00003 0.00005 -0.00002 -0.00015 -0.00022 -0.00010 -0.00017 -0.00161 -0.00173 -0.00175 -0.00187 0.00002 -0.00002 0.00010 0.00005 0.00002 0.00005 -0.00007 -0.00005 0.00025 0.00005 0.00032 0.00013 0.00004 0.00004 0.00011 0.00011 -0.00036 -0.00029 -0.00019 -0.00012 0.00001 -0.00002 0.00005 0.00003 0.00015 0.00007 0.00014 0.00007 0.00000 0.00003 0.00003 0.00001 0.00013 0.00005 0.00022 -0.00014 0.00001 0.00001 -0.00001 0.00000 0.00006 0.00001 -0.00002 0.00006 -0.00001 -0.00009 -0.00003 0.00001 -0.00003 0.00003 0.00000 0.00011 -0.00005 0.00003 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00006 -0.00001 -0.00003 -0.00003 0.00001 -0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00012 -0.00013 -0.00014 0.00027 -0.00002 0.00002 -0.00001 0.00003 0.00005 -0.00008 -0.00028 -0.00007 0.00035 0.00004 -0.00028 0.00001 0.00004 0.00005 0.00014 -0.00001 -0.00008 0.00009 -0.00003 0.00004 -0.00001 -0.00025 -0.00005 0.00030 0.00007 -0.00006 0.00004 -0.00022 0.00001 0.00020 0.00003 0.00007 -0.00010 -0.00002 0.00000 0.00002 -0.00001 -0.00006 0.00007 -0.00017 0.00011 -0.00002 -0.00010 -0.00001 0.00019 -0.00001 -0.00002 0.00003 0.00007 -0.00009 0.00002 0.00003 -0.00008 0.00005 -0.00004 0.00001 0.00003 0.00002 0.00001 -0.00003 -0.00002 0.00003 -0.00001 -0.00007 0.00001 -0.00008 0.00001 0.00011 0.00002 -0.00015 0.00008 0.00007 0.00009 0.00011 -0.00006 -0.00011 0.00062 0.00074 0.00072 0.00073 0.00085 0.00082 0.00026 0.00035 0.00015 0.00024 -0.00199 -0.00184 -0.00214 -0.00189 -0.00174 -0.00204 -0.00071 -0.00067 -0.00019 -0.00015 0.00107 0.00020 0.00056 -0.00031 0.00002 0.00053 -0.00004 0.00048 0.00009 0.00005 0.00014 0.00010 -0.00001 -0.00008 -0.00007 -0.00014 0.00067 0.00073 0.00005 0.00011 -0.00098 -0.00006 -0.00046 0.00046 0.00152 0.00147 0.00122 0.00117 0.00145 0.00140 -0.00012 -0.00001 -0.00007 0.00004 0.00000 0.00003 0.00005 0.00007 -0.00006 -0.00009 -0.00011 -0.00014 -0.00137 -0.00146 -0.00143 -0.00152 0.00002 -0.00003 0.00009 0.00004 0.00001 0.00006 -0.00010 -0.00005 0.00030 0.00006 0.00028 0.00004 0.00005 0.00005 0.00008 0.00008 -0.00037 -0.00033 -0.00016 -0.00011 0.00001 -0.00003 0.00006 0.00001 0.00011 0.00006 0.00011 0.00006 2.41324 2.66867 2.76594 2.42491 2.64216 1.87909 2.82312 2.60759 2.79107 2.66798 2.61325 1.92514 2.76712 2.71105 2.67904 2.75477 2.66735 2.87777 2.09056 2.08452 2.66314 2.68885 2.67172 2.93161 2.05381 2.66600 2.06472 2.66684 2.07030 2.65261 2.06900 2.08877 2.08909 2.07332 2.67619 2.07202 2.69644 2.69184 2.07026 2.07028 2.65336 2.06697 2.07842 2.09110 2.09167 2.04961 1.88861 2.05556 2.01414 2.21258 1.92020 2.18159 2.18108 1.86886 2.33763 2.07669 2.19015 1.86102 2.23196 1.98292 1.86927 1.85693 1.92053 1.93112 1.89989 1.86791 2.26895 2.14632 2.08136 2.11834 2.08348 2.12747 2.09520 2.05998 1.90676 2.14694 2.22850 2.12728 2.09488 2.05991 2.06829 2.08996 2.12490 2.04198 2.12876 2.11245 2.08676 2.07049 2.12591 1.93762 1.88642 1.94333 1.90977 1.88118 1.90527 2.11184 2.08910 2.08220 2.20592 1.96821 2.10904 2.12011 2.08498 2.07809 2.11297 2.08444 2.08577 2.08684 2.12383 2.07251 2.09318 2.10159 2.08840 1.84162 1.93565 1.93456 1.91890 1.91914 1.91300 0.00366 -3.13232 3.13739 1.06022 -1.06891 -0.00074 -3.13767 -1.76564 2.39315 0.36342 1.33323 -0.79117 -2.82089 0.11791 -2.97264 -2.97550 0.21714 1.40802 -0.68660 -2.77911 -1.78076 2.40780 0.31529 0.00258 -3.14023 -3.11333 0.02704 0.00091 -3.09627 3.11683 0.01966 -3.12664 0.00544 0.01322 -3.13788 -0.00491 3.13780 3.13811 -0.00237 -3.13657 0.01281 0.00313 -3.13068 -0.08630 3.09045 3.06683 -0.03961 -0.00394 3.09058 3.12784 -0.06082 1.24154 -1.90185 -2.94603 0.19376 -0.84580 2.29399 -3.13996 0.00041 0.00024 3.14061 -3.14018 0.00935 0.00317 -3.13048 3.14074 -0.01077 -0.00265 3.12902 -2.59741 0.49412 0.50971 -2.68195 -0.00194 -3.13955 3.13171 -0.00591 0.00104 3.14038 -3.13934 0.00000 -3.13633 -0.00077 -0.00294 3.13262 -0.00033 3.13822 -3.13205 0.00651 -0.00286 3.13410 -3.13919 -0.00223 -0.00020 -3.13953 3.13743 -0.00190 3.13970 0.00276 0.00106 -3.13588 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000018 0.009210 0.002167 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.563131e-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 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 12 13 15 15 16 16 17 17 18 18 18 19 19 20 21 21 22 23 23 25 25 25 12 20 25 14 24 40 9 14 18 10 13 29 8 10 15 12 13 11 26 27 16 17 19 14 28 21 30 22 31 20 32 33 34 35 23 36 24 22 37 38 24 39 41 42 43 1.277 1.4122 1.4637 1.2832 1.3981 0.9943 1.4938 1.38 1.477 1.4118 1.3829 1.0187 1.4643 1.4346 1.4177 1.4577 1.4115 1.5229 1.1063 1.1031 1.4093 1.4229 1.4138 1.5513 1.0869 1.4108 1.0926 1.4112 1.0956 1.4037 1.0949 1.1053 1.1055 1.0972 1.4162 1.0965 1.4269 1.4245 1.0955 1.0955 1.4041 1.0938 1.0999 1.1066 1.1069 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 A74 20 24 9 9 14 10 10 13 8 8 10 7 7 12 5 5 5 11 11 26 6 6 7 9 9 17 1 1 8 6 6 8 3 3 5 7 7 21 10 10 22 11 11 20 5 5 5 33 33 34 11 11 23 2 2 17 15 15 22 16 16 21 19 19 24 4 4 20 2 2 2 41 41 42 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 40 14 18 18 13 29 29 10 15 15 12 13 13 11 26 27 26 27 27 7 16 16 17 19 19 8 14 14 8 28 28 5 12 12 21 30 30 22 31 31 20 32 32 33 34 35 34 35 35 23 36 36 17 24 24 22 37 37 21 38 38 24 39 39 20 23 23 41 42 43 42 43 43 117.435 108.203 117.7821 115.4098 126.7557 110.0207 124.9949 124.9674 107.0762 133.9332 118.9906 125.5024 106.6326 127.8621 113.6103 107.1177 106.3936 110.0359 110.6423 108.8481 107.0239 130.0059 122.9702 119.2553 121.3697 119.3749 121.9093 120.0492 118.0109 109.2457 123.0141 127.6814 121.8964 120.0269 118.0123 118.5029 119.7421 121.7534 116.9978 121.9689 121.0333 119.5633 118.6337 121.8014 111.0273 108.0776 111.3461 109.4275 107.7843 109.153 121.0001 119.6978 119.2997 126.386 112.7752 120.838 121.4716 119.4653 119.0627 121.0667 119.4292 119.504 119.5662 121.6863 118.7473 119.9317 120.4106 119.6571 105.5205 110.9037 110.8468 109.9445 109.9526 109.6059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 25 25 20 20 20 40 40 14 14 14 18 18 18 9 9 18 18 9 9 9 14 14 14 13 13 29 29 10 10 29 29 10 10 15 15 8 8 15 15 8 8 10 10 7 7 13 13 7 7 12 12 5 5 26 26 27 27 6 6 7 7 9 9 19 19 9 9 17 17 1 1 8 8 7 7 30 30 10 10 31 31 11 11 32 32 11 11 36 36 2 2 17 17 15 15 37 37 19 19 39 2 2 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 20 20 25 25 25 24 24 9 9 9 9 9 9 14 14 14 14 18 18 18 18 18 18 10 10 10 10 13 13 13 13 8 8 8 8 10 10 10 10 15 15 15 15 12 12 12 12 13 13 13 13 11 11 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 14 14 14 14 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 22 22 22 22 24 24 24 17 24 41 42 43 20 23 11 26 27 11 26 27 3 12 3 12 33 34 35 33 34 35 7 16 7 16 8 28 8 28 12 13 12 13 6 16 6 16 21 30 21 30 1 14 1 14 6 28 6 28 17 19 17 19 17 19 22 31 22 31 20 32 20 32 23 36 23 36 3 5 3 5 22 37 22 37 21 38 21 38 2 24 2 24 24 39 24 39 4 23 4 23 16 38 16 38 4 20 4 0.2183 -179.473 179.7556 60.7412 -61.2503 -0.0389 -179.7688 -101.1993 137.0748 20.7816 76.347 -45.3789 -161.6722 6.7411 -170.3393 -170.4924 12.4273 80.7879 -39.2335 -159.109 -101.9218 138.0567 18.1812 0.1889 -179.8838 -178.3695 1.5578 -0.0097 -177.4147 178.5492 1.1441 -179.1447 0.2813 0.7593 -179.8148 -0.2867 179.7796 179.7924 -0.1413 -179.7118 0.7384 0.1832 -179.3666 -4.9831 177.0278 175.7136 -2.2755 -0.1696 177.0809 179.2385 -3.511 71.0479 -109.0524 -168.8646 11.035 -48.5436 131.3561 -179.8995 0.0241 0.0178 179.9413 -179.9195 0.5344 0.1788 -179.3673 179.9547 -0.612 -0.1458 179.2876 -148.742 28.395 29.2859 -153.5771 -0.1118 -179.8812 179.4285 -0.3408 0.0593 179.927 -179.865 0.0027 -179.7158 -0.0473 -0.1845 179.484 -0.0221 179.8037 -179.4577 0.3681 -0.1425 179.5894 -179.8531 -0.1211 -0.0124 -179.88 179.7579 -0.1097 179.8854 0.1547 0.0544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 320.21429999999975 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0.000000 6.733472 2.126150 4.287655 4.662981 5.091842 5.537633 6.641099 5.518029 5.059861 6.629984 4.271803 5.626177 4.758837 4.764716 7.857693 7.800075 2.906051 5.958147 5.204222 2.772156 8.856337 8.834009 5.137932 4.086788 1.106863 6.116962 5.041275 4.011057 5.576591 8.147713 8.057061 2.440968 6.998293 5.827360 6.016095 6.241979 9.819812 9.780995 6.125331 4.128336 1.807122 1.808760 0.000000 0.4387052 0.0959069 0.0851281 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= 280 280 280 280 280 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 14086 LenP2D= 43583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.62D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 268 268 269 269 269 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1143.31774466994 -1143.44510999280 -0.127365322865 -1143.57668382073 -0.131573827924 -1142.83544903671 0.741234784023 -1143.68978127990 -0.854332243191 -1143.74797646654 -0.058195186642 -1143.75066923004 -0.002692763500 -1143.75089995758 -0.000230727537 -1143.75094403241 -0.000044074833 -1143.75095356928 -0.000009536870 -1143.75107596456 -0.000122395286 -1143.75108335799 -0.000007393424 -1143.75108125814 0.000002099851 -1143.75108364518 -0.000002387045 -1143.75108371473 -0.000000069550 -1143.75108371661 -0.000000001878 -1143.75108371660 0.000000000009 -1143.75108371666 -0.000000000060 -1143.75108371669 -0.000000000032 -1143.75108372 19 1.139351547621e+03 -6.942493861738e+03 2.522834826718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267456 IEndB= 267456 NGot= 402653184 MDV= 402484451 LenX= 402484451 LenY= 402402214 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. -6.00002798e-01 1.54745889e+00 5.85903865e-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 39 40 41 42 43 8 8 8 8 7 7 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 1 1 1 0.062834554 -0.063086744 -0.006501976 -0.004519801 0.011128135 0.001011897 -0.025242751 0.021561752 -0.066019430 -0.008166001 0.025041248 -0.003062000 0.005599194 -0.006691120 0.011099299 0.010704202 -0.019455750 -0.002710497 -0.004219265 0.009227456 0.001567099 0.007146076 0.001127135 -0.002307446 -0.004242705 -0.009013322 -0.013983168 -0.005020939 0.000093183 -0.000380143 0.001206904 -0.012787980 -0.004406913 -0.068948768 0.052543641 0.007152860 -0.002439508 0.005688384 0.001023899 0.017913843 -0.023136566 0.056417118 -0.007251194 -0.015275658 -0.004597388 -0.016537885 0.005900975 -0.001319708 0.001938991 -0.002186807 -0.010033553 0.006082884 -0.001847546 -0.000568254 -0.001872784 -0.002302828 0.007699063 -0.004462207 0.003294054 0.016810675 0.014461695 0.006149437 0.003633394 0.016904636 -0.003596996 0.001784813 -0.000391314 -0.002657227 0.004102601 0.003572477 -0.008285690 0.000981266 0.000751471 0.012820590 0.000763138 0.004547137 0.003943281 -0.000248583 0.004673497 0.002928280 0.007828334 -0.003074329 0.001561157 0.000225859 -0.006510354 0.011442526 0.001711805 0.001058065 -0.000504062 0.000023935 0.000212908 0.007213457 0.001700882 -0.001393711 -0.000927930 0.001031841 -0.002264190 0.000072533 -0.001969697 -0.000118305 0.001638698 0.002289445 -0.002495204 0.002275028 -0.000572693 0.000003127 -0.004573405 0.002361523 0.003671221 -0.001735777 0.000167362 0.002912390 0.002860551 0.001092765 -0.001660767 0.002076973 0.002188955 0.001710653 -0.004578787 0.003190195 0.001360892 -0.000642790 -0.008813674 -0.003516041 -0.004883462 -0.004812803 0.005081205 -0.002418027 -0.005552097 0.068948768 0.015246663 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1143.77348725302 -1143.77353137292 -0.000044119904 -1143.77353020707 0.000001165856 -1143.77365483048 -0.000124623411 -1143.77365490764 -0.000000077163 -1143.77364950820 0.000005399438 -1143.77366219559 -0.000012687389 -1143.77366242855 -0.000000232959 -1143.77366243120 -0.000000002647 -1143.77366243147 -0.000000000269 -1143.77366243153 -0.000000000066 -1143.77366243151 0.000000000017 -1143.77366243 12 1.138286052435e+03 -6.738227307687e+03 2.421593691734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267456 IEndB= 267456 NGot= 402653184 MDV= 402484451 LenX= 402484451 LenY= 402402214 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V -18.808213 -18.785826 -18.751154 -18.736566 -14.068928 -14.040563 -10.001079 -9.990455 -9.967445 -9.965222 -9.962047 -9.956771 -9.952096 -9.935393 -9.923516 -9.917743 -9.916860 -9.916398 -9.913759 -9.911039 -9.907031 -9.905391 -9.904996 -9.904293 -9.904085 -0.987463 -0.958797 -0.955142 -0.934680 -0.919688 -0.855262 -0.778722 -0.774149 -0.733325 -0.704221 -0.687679 -0.679922 -0.668759 -0.652589 -0.647805 -0.631704 -0.605753 -0.576043 -0.556709 -0.553719 -0.542878 -0.520528 -0.500001 -0.497166 -0.483356 -0.469541 -0.450779 -0.445272 -0.435913 -0.427955 -0.423902 -0.422845 -0.417423 -0.402535 -0.396963 -0.394665 -0.389137 -0.387804 -0.381570 -0.374139 -0.363835 -0.363143 -0.356932 -0.355421 -0.345485 -0.343244 -0.337682 -0.326158 -0.320975 -0.312833 -0.307560 -0.306581 -0.300377 -0.296647 -0.295045 -0.279606 -0.254958 -0.234667 -0.216741 -0.215498 -0.207732 -0.200781 -0.188229 -0.183175 -0.101209 -0.053139 -0.035740 -0.026983 -0.021084 -0.011154 0.017031 0.035371 0.056551 0.077030 0.082430 0.087893 0.094719 0.097889 0.100849 0.102639 0.109503 0.115794 0.119568 0.122898 0.129874 0.141568 0.145164 0.148170 0.151674 0.153362 0.157065 0.160489 0.163120 0.166593 0.167520 0.180049 0.185801 0.189443 0.198192 0.200436 0.209654 0.215277 0.216562 0.221357 0.229265 0.240200 0.242532 0.253845 0.258861 0.262767 0.264963 0.275937 0.278860 0.287063 0.293214 0.294378 0.299798 0.301743 0.311666 0.316290 0.319800 0.322777 0.325547 0.327795 0.339981 0.343887 0.349689 0.350720 0.356825 0.360747 0.363907 0.366104 0.369385 0.375270 0.383194 0.387309 0.390690 0.395226 0.399821 0.406840 0.410696 0.413671 0.415514 0.417332 0.423112 0.429473 0.436505 0.444240 0.453699 0.466677 0.470584 0.480581 0.490826 0.492563 0.495518 0.502685 0.509311 0.520174 0.531019 0.535339 0.548664 0.555734 0.568795 0.578037 0.589731 0.600926 0.603694 0.613537 0.625442 0.637816 0.647125 0.653478 0.672162 0.679494 0.687960 0.695225 0.702310 0.718670 0.729700 0.742358 0.771394 0.773009 0.789263 0.802995 0.809874 0.815511 0.827763 0.841014 0.847706 0.860136 0.879674 0.899077 0.908187 0.915639 0.923383 0.948819 0.949973 0.956555 0.960714 0.981889 0.995114 1.006279 1.008449 1.022564 1.038012 1.044402 1.050408 1.054318 1.072763 1.087202 1.092029 1.096377 1.113208 1.127172 1.135978 1.148865 1.157030 1.165056 1.171303 1.189153 1.204720 1.209153 1.225558 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13253 0.85915 0.97268 0.88241 1.26944 1.09224 1.00198 0.40452 0.31413 0.30515 1.13228 0.85946 0.93625 0.90638 1.18875 1.05773 1.19317 0.39521 0.28106 0.37901 1.13249 0.85922 0.96448 0.88511 1.27741 1.06876 1.03519 0.43889 0.39603 0.26664 1.13230 0.85945 0.94815 0.89949 1.17097 1.03473 1.25095 0.41759 0.24583 0.46934 1.15924 0.83103 0.82506 0.69425 0.97930 1.10987 0.97174 0.12971 0.34108 0.06420 1.15915 0.83110 0.82976 0.72988 1.00176 1.04620 1.06775 0.16359 0.25658 0.31767 1.17431 0.81381 0.75048 0.46608 0.89391 0.86709 0.85977 -0.05003 -0.01319 0.08638 1.17425 0.81388 0.74369 0.45177 0.88831 0.88189 0.87141 -0.09708 -0.02732 0.05528 1.17428 0.81413 0.72731 0.73295 0.78322 0.91448 0.95428 0.06264 0.19414 0.23048 1.17433 0.81392 0.75981 0.32414 0.87077 0.89639 0.82515 -0.04460 0.04252 0.11795 1.17437 0.81400 0.75193 0.38692 0.86844 0.88376 0.83916 -0.07279 -0.21584 0.01692 1.17458 0.81365 0.78118 0.44379 0.88589 0.83240 0.76054 0.10484 0.09340 0.14394 1.17442 0.81399 0.76296 0.55535 0.89070 0.81528 0.86243 0.14610 0.12770 0.17999 1.17454 0.81390 0.78492 0.31912 0.88361 0.76971 0.83047 0.08818 0.13357 0.03980 1.17439 0.81402 0.75332 0.56523 0.88762 0.89509 0.82804 0.06440 0.20361 0.19015 1.17433 0.81415 0.74644 0.53251 0.88737 0.88867 0.85595 0.06208 0.19482 0.19375 1.17429 0.81398 0.74323 0.57683 0.88630 0.90015 0.85894 0.17422 0.10594 0.24932 1.17424 0.81435 0.73521 0.70985 0.97432 0.95247 0.76367 0.18200 0.22267 0.08853 1.17438 0.81408 0.74855 0.55711 0.86924 0.91735 0.82991 0.12563 0.21352 0.19792 1.17438 0.81395 0.76575 0.31499 0.92492 0.76399 0.86479 0.02773 0.01817 0.10194 1.17441 0.81414 0.75311 0.53059 0.90370 0.86204 0.83880 0.09526 0.07391 0.19769 1.17442 0.81418 0.75523 0.52770 0.90924 0.86564 0.82532 0.13620 0.08403 0.11892 1.17433 0.81413 0.74840 0.53527 0.89530 0.88641 0.85049 0.16239 0.04298 0.21588 1.17440 0.81399 0.77044 0.33438 0.80445 0.88259 0.86060 0.09580 -0.00374 0.14520 1.17436 0.81431 0.74899 0.68657 0.84834 0.93276 0.85053 0.13537 0.19799 0.13433 0.51386 0.26393 0.50619 0.22641 0.50340 0.18581 0.49192 0.19297 0.51025 0.20326 0.51446 0.25318 0.51039 0.20681 0.50979 0.24836 0.51119 0.25278 0.50990 0.22947 0.51599 0.24889 0.51559 0.25821 0.51564 0.25872 0.51118 0.23853 0.47227 0.14839 0.51298 0.24593 0.51116 0.25687 0.51138 0.26111 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 39 40 41 42 43 O O O O N N 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 H H H -0.234242 -0.329303 -0.324231 -0.428799 -0.105463 -0.403442 0.151381 0.243906 -0.587906 0.219611 0.553135 -0.034202 -0.328910 0.162189 -0.375873 -0.350076 -0.483197 -0.617322 -0.447682 0.229385 -0.243653 -0.210885 -0.325585 0.121903 -0.523555 0.222203 0.267398 0.310782 0.315114 0.286492 0.232352 0.282802 0.241843 0.236023 0.260631 0.235125 0.226201 0.225638 0.250297 0.379338 0.241088 0.231975 0.227514 0.00000 5.51610294e-01 1.67982690e+00 -7.56249754e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4021 4.2697 -1.9222 4.8878 -153.6321 -125.5532 -142.8216 13.8584 1.6440 -17.8082 -12.9632 15.1158 -2.1526 13.8584 1.6440 -17.8082 215.5035 12.2328 -49.5062 -21.5158 47.1886 -43.7162 18.2466 4.0465 -43.6200 0.4957 -13336.8191 -2093.0151 -1046.2310 -67.7445 706.8291 -338.8675 198.1679 360.0138 240.7488 -2248.6877 -2358.8974 -485.1527 -134.3026 14.1906 -70.9786 0 -1143.7736624 4.33E-9 2.664E-5 -9.6378066,11.2382045,-1.6003979,10.303349,1.222292,-13.2399239 C01 [X(C19H18N2O4)] 0.5516103 1.6798269 -0.7562498 @ -0.000004651 0.000018034 -0.000020455 -0.000034647 0.000009802 0.000016744 -0.000039053 -0.000015166 0.000019680 -0.000035373 0.000030250 0.000022230 0.000119811 0.000063968 -0.000008902 -0.000028351 0.000050236 0.000032213 0.000007761 -0.000036041 -0.000002263 -0.000055548 0.000058711 0.000018376 -0.000090472 0.000002250 -0.000046444 0.000035534 -0.000017293 0.000016981 0.000022818 -0.000036319 -0.000003291 0.000014964 0.000003898 0.000042828 0.000063215 -0.000063970 -0.000055102 -0.000060739 -0.000066506 0.000006722 -0.000027904 -0.000005501 -0.000021621 -0.000021603 0.000005795 -0.000029559 0.000002812 0.000029746 -0.000009149 -0.000032642 0.000000200 -0.000006579 -0.000003545 0.000005380 0.000002122 0.000016813 -0.000022052 0.000017150 0.000022542 0.000019095 -0.000005366 0.000015591 -0.000019278 0.000025215 0.000010894 -0.000005852 -0.000011988 0.000040892 -0.000039180 -0.000025223 0.000028979 0.000018197 -0.000019690 0.000015334 0.000016998 0.000004283 0.000003511 0.000005635 -0.000011484 0.000014708 0.000021230 0.000006649 -0.000005755 0.000012277 0.000010354 0.000011023 -0.000003518 0.000007851 -0.000001568 0.000003817 0.000007133 0.000001171 -0.000005754 0.000002293 0.000002250 -0.000018489 -0.000005081 0.000006999 -0.000006640 -0.000001813 0.000010406 -0.000009610 0.000000934 -0.000000568 -0.000008806 -0.000006928 -0.000005873 -0.000013059 0.000004771 -0.000000242 -0.000000733 0.000003701 -0.000001795 -0.000001302 -0.000003120 -0.000003300 0.000025051 -0.000001080 -0.000009909 -0.000001836 0.000011620 -0.000002318 0.000004269 0.000003139 -0.000002169 -0.000007932 0.000012152 320.21429999999975 AuxInfo=1/0/N:18,25,21,22,15,16,19,23,17,13,9,11,7,8,10,24,20,12,14,6,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:43O1OO1ONNC3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s6s7;s9;s1s8;s6s8;s3s5s12;s7;s10;s11;s5;s11;s2s17;s15;s16s21;s19;s4s20s23;s2;s9;s9;s13;s6;s15;s16;s17;s18;s18;s18;s19;s21;s22;s23;s4;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000250220 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.21429999999975 0 1 AuxInfo=1/0/N:18,25,21,22,15,16,19,23,17,13,9,11,7,8,10,24,20,12,14,6,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:43O1OO1ONNC3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s6s7;s9;s1s8;s6s8;s3s5s12;s7;s10;s11;s5;s11;s2s17;s15;s16s21;s19;s4s20s23;s2;s9;s9;s13;s6;s15;s16;s17;s18;s18;s18;s19;s21;s22;s23;s4;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3987.inp" -scrdir="/scratch/" chk=000250220-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 000250220 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 16 16 16 16 14 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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 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| 0.000161 0.000047 0.051754 0.017009 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.728527e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2034.5739274847 286 672 286 89 89 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 43 43 43 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 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:18,25,21,22,15,16,19,23,17,13,9,11,7,8,10,24,20,12,14,6,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:43O1OO1ONNC3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s6s7;s9;s1s8;s6s8;s3s5s12;s7;s10;s11;s5;s11;s2s17;s15;s16s21;s19;s4s20s23;s2;s9;s9;s13;s6;s15;s16;s17;s18;s18;s18;s19;s21;s22;s23;s4;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.828467 0.000000 3.546968 5.372028 0.000000 9.023734 2.672741 7.131477 0.000000 2.897569 5.567084 2.328554 6.497883 0.000000 4.653817 7.532293 4.212786 9.759658 5.707889 0.000000 2.986681 8.362556 4.400094 10.161806 5.061658 2.288528 0.000000 2.392436 7.133363 2.946088 8.940899 3.777060 2.278486 1.464263 0.000000 4.333939 5.054454 2.767625 5.758043 1.493813 6.731522 6.402205 5.028496 0.000000 4.358930 8.557363 4.992169 10.604153 6.084342 1.411825 1.434621 2.331500 7.305944 0.000000 5.379774 3.781809 3.565656 4.235246 2.524475 7.228318 7.150908 5.779302 1.522900 7.919577 0.000000 1.277032 6.877988 2.458726 8.355020 2.514270 3.696315 2.597732 1.457731 3.880461 3.742702 4.811941 0.000000 3.717623 6.593328 2.850629 8.715610 4.371234 1.382880 2.306425 1.411504 5.354260 2.289639 5.904956 2.577416 0.000000 2.453830 5.732912 1.283205 7.167185 1.379950 4.418279 3.972222 2.579827 2.461180 4.876279 3.412523 1.551285 3.063646 0.000000 3.112826 9.475334 5.488803 11.068413 5.712511 3.624193 1.417697 2.652263 7.149583 2.457536 7.978669 3.298646 3.710310 4.831858 0.000000 5.473225 9.779022 6.397776 11.836568 7.431730 2.556861 2.498955 3.686716 8.691427 1.409292 9.293169 5.037304 3.667393 6.257258 2.889248 0.000000 5.792233 2.513267 3.419254 3.732302 3.200590 6.643803 6.979329 5.603773 2.541982 7.511817 1.422862 4.962923 5.412912 3.600784 7.983431 8.866711 0.000000 2.838998 6.287301 3.712725 6.783034 1.476967 6.445601 5.370984 4.351875 2.511240 6.557001 3.215913 3.010778 5.225864 2.554400 5.703574 7.794287 4.079071 0.000000 6.325592 4.214019 4.951249 3.720362 3.545822 8.526168 8.308933 6.999905 2.561194 9.145381 1.413813 5.946166 7.222295 4.654769 9.019759 10.491389 2.448864 3.753599 0.000000 6.997316 1.412183 4.731621 2.445743 4.486513 7.517538 8.004169 6.700500 3.831217 8.427357 2.442491 6.175045 6.404339 4.915695 9.016858 9.724121 1.403702 5.141760 2.808958 0.000000 4.508275 10.582526 6.774289 12.245292 7.110178 4.176616 2.430842 3.862143 8.544398 2.786276 9.329677 4.685700 4.661727 6.200655 1.410770 2.468880 9.257085 7.068757 10.368941 10.228512 0.000000 5.508271 10.720586 7.159591 12.597012 7.857199 3.770574 2.831156 4.263255 9.224761 2.404846 9.914038 5.397250 4.648225 6.802821 2.473408 1.411212 9.648025 7.994728 11.032933 10.545806 1.424478 0.000000 7.460265 3.671752 5.949079 2.431786 4.757962 9.233511 9.198715 7.918252 3.865378 9.921805 2.463116 7.004771 8.003938 5.749215 9.958408 11.235273 2.841277 4.906385 1.416197 2.447515 11.256115 11.836394 0.000000 7.755796 2.364424 5.861283 1.398104 5.140786 8.786539 9.064364 7.789528 4.360057 9.600533 2.837205 7.104769 7.649967 5.858547 9.958670 10.886541 2.461703 5.499972 2.437100 1.426921 11.193264 11.613972 1.404099 0.000000 7.570639 1.463658 4.849726 4.135309 5.627722 6.502068 7.653544 6.465196 5.304527 7.650108 4.345200 6.472413 5.687130 5.434969 8.883206 8.835859 2.924150 6.549344 5.143935 2.457888 9.913735 9.895674 4.899879 3.714910 0.000000 4.681878 5.917854 3.693514 6.233857 2.104332 7.643671 7.091092 5.787843 1.106297 8.109016 2.167385 4.500640 6.270078 3.250142 7.686053 9.471242 3.449489 2.633297 2.651992 4.603875 9.095729 9.893499 4.062887 4.857627 6.307387 0.000000 4.617086 5.191845 2.302877 6.226811 2.092459 6.498715 6.413462 4.986317 1.103078 7.199339 2.172654 3.992733 5.123478 2.487764 7.281781 8.602627 2.776139 3.395314 3.343649 4.124020 8.656964 9.237804 4.544432 4.856310 5.217971 1.796986 0.000000 4.241499 5.813399 2.276706 8.049046 4.171792 2.175179 3.368044 2.247019 4.885561 3.324056 5.327471 2.985381 1.086854 2.896515 4.751978 4.658591 4.698496 5.251494 6.695030 5.678039 5.745423 5.710773 7.426846 6.992686 4.837422 5.876375 4.522500 0.000000 5.646190 7.652170 4.786905 10.027880 6.479556 1.018743 3.271760 3.257568 7.380369 2.163519 7.772708 4.633946 2.136584 5.184050 4.551113 2.912496 7.039112 7.304446 9.089786 7.810040 4.929632 4.277722 9.708208 9.136476 6.487047 8.343634 7.068531 2.560103 0.000000 2.518064 9.584531 5.504761 10.961860 5.326716 4.465620 2.177278 2.977577 6.792848 3.450318 7.703739 3.115234 4.264470 4.653210 1.092606 3.981806 7.898374 5.115890 8.647511 8.976603 2.192360 3.470815 9.655497 9.805942 9.138587 7.193712 7.023616 5.214998 5.444695 0.000000 6.482209 10.113144 7.030097 12.297007 8.258069 2.900944 3.496123 4.523092 9.444895 2.195739 9.969225 5.937413 4.208790 7.038347 3.984800 1.095556 9.416926 8.709007 11.197168 10.198523 3.465674 2.187661 11.871033 11.414133 9.065192 10.282102 9.293173 5.075352 2.868142 5.077354 0.000000 5.404203 2.825960 2.604169 4.630833 3.108925 5.711789 6.256078 4.857694 2.716793 6.674394 2.171716 4.407533 4.494415 3.072021 7.369989 8.037549 1.094873 4.238953 3.432818 2.188361 8.610951 8.903388 3.935928 3.464474 2.651523 3.776891 2.625306 3.691716 6.056805 7.395846 8.538958 0.000000 2.966169 7.266698 4.316156 7.617053 2.138836 7.114282 5.824952 4.906453 2.960104 7.111742 3.911875 3.474914 5.910198 3.169290 5.975643 8.306557 4.955615 1.105295 4.300617 6.056160 7.334301 8.380864 5.551685 6.318038 7.550331 2.689555 3.765827 5.991202 8.016168 5.236888 9.274337 5.126872 0.000000 3.895517 5.821838 4.333020 5.948053 2.101640 7.167715 6.248065 5.209877 2.604768 7.359629 2.804701 3.967001 5.947996 3.324974 6.614380 8.594578 3.758385 1.105501 2.985082 4.605377 7.945671 8.832906 4.019499 4.722272 6.317141 2.655400 3.661578 5.870857 7.969297 6.056521 9.470417 4.190822 1.804620 0.000000 2.329104 6.604073 3.971292 7.251048 2.136569 5.924721 4.650930 3.834516 3.431940 5.868722 4.014847 2.636998 4.840455 2.724187 4.864854 7.021476 4.622443 1.097169 4.601436 5.606817 6.180591 7.132179 5.606184 6.046776 6.754183 3.701417 4.217574 5.065477 6.826971 4.278671 7.963226 4.659447 1.779397 1.794941 0.000000 6.394503 5.309625 5.445449 4.602354 3.734268 9.131422 8.681787 7.413947 2.771725 9.641555 2.176487 6.215310 7.801631 5.001885 9.262505 10.979256 3.443131 3.689384 1.096459 3.905381 10.634172 11.413667 2.174316 3.426431 6.222176 2.406637 3.630900 7.353034 9.768936 8.771072 11.753227 4.336430 3.967314 2.906356 4.640111 0.000000 5.030026 11.478733 7.654789 13.013110 7.773149 5.271070 3.425713 4.796578 9.236768 3.881612 10.060569 5.432704 5.704968 6.978312 2.170475 3.449905 10.087638 7.568464 11.026051 11.063825 1.095533 2.178410 11.937156 11.956073 10.880247 9.697703 9.412830 6.782171 6.020511 2.524786 4.356855 9.502588 7.723664 8.442019 6.649133 11.211945 0.000000 6.544871 11.697458 8.243846 13.585089 8.942653 4.702048 3.926486 5.356993 10.317348 3.404102 10.993373 6.485480 5.683228 7.898116 3.456067 2.170492 10.707095 9.037920 12.099679 11.570603 2.183229 1.095548 12.879957 12.636237 10.847803 10.978933 10.332480 6.728017 5.070075 4.366053 2.514352 9.960436 9.404263 9.864375 8.147176 12.480093 2.496195 0.000000 8.287653 4.519615 6.993724 2.649385 5.643928 10.269072 10.143877 8.898475 4.756637 10.910167 3.461679 7.933485 9.045727 6.724513 10.831635 12.205867 3.934885 5.604540 2.197566 3.432937 12.124652 12.754450 1.093791 2.155259 5.842982 4.768539 5.481554 8.499606 10.760438 10.471403 12.861624 5.029605 6.144749 4.624802 6.307171 2.527448 12.756945 13.787935 0.000000 9.218796 2.110227 7.135153 0.994341 6.794848 9.464689 10.071589 8.874812 6.131751 10.382083 4.636349 8.443478 8.506021 7.289197 11.055341 11.580064 3.837119 7.199575 4.389504 2.438257 12.179090 12.419714 3.240369 1.952423 3.506869 6.742679 6.491646 7.802550 9.640149 11.046986 11.960046 4.562062 8.106284 6.453255 7.586281 5.361108 12.995416 13.384868 3.609902 0.000000 8.519915 2.052683 5.836083 4.524867 6.699379 7.010863 8.348138 7.253248 6.403695 8.193409 5.409327 7.399494 6.365480 6.451579 9.599980 9.285812 3.995846 7.584809 6.116704 3.339444 10.540224 10.403302 5.712669 4.416171 1.099860 7.400701 6.302035 5.538780 6.859689 9.934456 9.402351 3.746028 8.605916 7.330286 7.728329 7.207549 11.524893 11.301110 6.571288 3.714439 0.000000 7.555972 2.126631 4.466006 4.656440 5.528535 6.480123 7.707282 6.437845 5.053860 7.705514 4.264505 6.416049 5.598433 5.260132 8.986958 8.940636 2.902421 6.636638 5.193501 2.769253 10.057645 10.040180 5.127302 4.079998 1.106568 6.049494 4.751706 4.626147 6.441988 9.237918 9.167416 2.436544 7.557681 6.504430 6.950410 6.227045 11.047735 11.016337 6.112387 4.124467 1.806790 0.000000 6.733472 2.126150 4.287654 4.662981 5.091841 5.537634 6.641099 5.518029 5.059862 6.629984 4.271803 5.626177 4.758836 4.764716 7.857693 7.800076 2.906051 5.958148 5.204223 2.772156 8.856337 8.834009 5.137931 4.086788 1.106863 6.116963 5.041275 4.011057 5.576591 8.147713 8.057061 2.440969 6.998293 5.827361 6.016095 6.241979 9.819812 9.780996 6.125330 4.128337 1.807122 1.808760 0.000000 C19H18N2O4 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 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:18,25,21,22,15,16,19,23,17,13,9,11,7,8,10,24,20,12,14,6,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:43O1OO1ONNC3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s6s7;s9;s1s8;s6s8;s3s5s12;s7;s10;s11;s5;s11;s2s17;s15;s16s21;s19;s4s20s23;s2;s9;s9;s13;s6;s15;s16;s17;s18;s18;s18;s19;s21;s22;s23;s4;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4387052 0.0959069 0.0851281 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= 17391 NPrTT= 89832 LenC2= 14086 LenP2D= 43583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.62D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 269 269 269 269 269 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1143.34834125252 -1143.46260963950 -0.114268386978 -1143.57660738621 -0.113997746710 -1142.92531552523 0.651291860974 -1143.72178480950 -0.796469284267 -1143.76470108340 -0.042916273896 -1143.77153751928 -0.006836435884 -1143.77342616776 -0.001888648483 -1143.77356453327 -0.000138365506 -1143.77357977434 -0.000015241065 -1143.77364349009 -0.000063715753 -1143.77364299756 0.000000492532 -1143.77364399082 -0.000000993266 -1143.77364413637 -0.000000145549 -1143.77364428218 -0.000000145804 -1143.77364428824 -0.000000006065 -1143.77364428868 -0.000000000437 -1143.77364428888 -0.000000000203 -1143.77364428883 0.000000000055 -1143.77364429 19 1.138286200379e+03 -6.738227487744e+03 2.421593715591e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290097. IVT= 267928 IEndB= 267928 NGot= 939524096 MDV= 97053808 LenX= 97053808 LenY= 96971571 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= 41041 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854035039. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 7.59D+02 1.37D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 3.81D+02 3.88D+00. 129 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 1.47D+00 7.07D-02. 129 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 7.50D-04 1.53D-03. 102 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 1.07D-07 2.23D-05. 15 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 7.57D-12 3.29D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.82D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 636 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.644 -25.993 258.030 7.591 17.862 144.435 516.429 -46.316 610.585 5.525 79.654 281.801 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4775.800S 2018-02-10T20:06:23.000+01:00 -18.80821 -18.78583 -18.75116 -18.73657 -14.06894 -14.04056 -10.00108 -9.99045 -9.96744 -9.96523 -9.96204 -9.95678 -9.95209 -9.93539 -9.92351 -9.91774 -9.91687 -9.91639 -9.91375 -9.91103 -9.90702 -9.90539 -9.90499 -9.90429 -9.90408 -0.98746 -0.95880 -0.95514 -0.93468 -0.91969 -0.85526 -0.77873 -0.77414 -0.73333 -0.70422 -0.68768 -0.67992 -0.66876 -0.65259 -0.64780 -0.63170 -0.60576 -0.57604 -0.55671 -0.55372 -0.54288 -0.52053 -0.50000 -0.49716 -0.48336 -0.46954 -0.45078 -0.44527 -0.43591 -0.42795 -0.42390 -0.42284 -0.41742 -0.40253 -0.39697 -0.39467 -0.38914 -0.38780 -0.38157 -0.37414 -0.36384 -0.36314 -0.35693 -0.35542 -0.34549 -0.34324 -0.33768 -0.32616 -0.32097 -0.31283 -0.30756 -0.30658 -0.30037 -0.29665 -0.29504 -0.27960 -0.25496 -0.23467 -0.21674 -0.21550 -0.20773 -0.20078 -0.18823 -0.18318 -0.10121 -0.05314 -0.03574 -0.02698 -0.02108 -0.01116 0.01703 0.03537 0.05655 0.07703 0.08243 0.08790 0.09473 0.09791 0.10085 0.10264 0.10950 0.11579 0.11956 0.12290 0.12988 0.14158 0.14518 0.14817 0.15167 0.15335 0.15707 0.16049 0.16312 0.16660 0.16752 0.18004 0.18581 0.18945 0.19819 0.20043 0.20964 0.21527 0.21656 0.22136 0.22928 0.24021 0.24254 0.25385 0.25886 0.26276 0.26497 0.27594 0.27887 0.28708 0.29321 0.29438 0.29982 0.30176 0.31168 0.31629 0.31980 0.32276 0.32554 0.32779 0.33997 0.34388 0.34969 0.35072 0.35676 0.36073 0.36389 0.36612 0.36935 0.37527 0.38319 0.38733 0.39068 0.39519 0.39985 0.40688 0.41071 0.41369 0.41550 0.41734 0.42311 0.42948 0.43654 0.44422 0.45373 0.46668 0.47059 0.48060 0.49084 0.49257 0.49553 0.50268 0.50934 0.52019 0.53102 0.53535 0.54868 0.55573 0.56881 0.57804 0.58971 0.60088 0.60368 0.61354 0.62541 0.63780 0.64712 0.65350 0.67214 0.67949 0.68796 0.69522 0.70232 0.71866 0.72972 0.74237 0.77142 0.77305 0.78927 0.80299 0.80987 0.81550 0.82778 0.84102 0.84770 0.86014 0.87967 0.89909 0.90819 0.91564 0.92339 0.94880 0.94998 0.95656 0.96071 0.98190 0.99514 1.00628 1.00847 1.02255 1.03800 1.04442 1.05042 1.05432 1.07276 1.08719 1.09203 1.09635 1.11323 1.12716 1.13601 1.14889 1.15701 1.16500 1.17130 1.18919 1.20473 1.20916 1.22555 1.24663 1.29386 1.31258 1.35716 1.38480 1.43591 1.45573 1.46832 1.51638 1.71215 1.72564 1.74864 1.78507 22.26097 22.29880 22.48158 22.50338 22.53622 22.54725 22.56136 22.56809 22.57742 22.58331 22.59870 22.63052 22.65992 22.66562 22.67800 22.70830 22.74328 22.78796 22.79194 31.47620 31.51078 41.52638 41.54708 41.56359 41.57753 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 39 40 41 42 43 O O O O N N 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 H H H -0.234252 -0.329284 -0.324183 -0.428753 -0.105374 -0.403405 0.151458 0.243939 -0.588104 0.219573 0.553382 -0.034192 -0.329043 0.162140 -0.375846 -0.350088 -0.483165 -0.617267 -0.447781 0.229354 -0.243659 -0.210904 -0.325625 0.121840 -0.523549 0.222199 0.267470 0.310814 0.315125 0.286467 0.232341 0.282744 0.241811 0.235998 0.260610 0.235152 0.226204 0.225640 0.250294 0.379350 0.241086 0.231968 0.227516 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N N C C C C C C C C C C C C C C C C C C C -0.234252 -0.329284 -0.324183 -0.049404 -0.105374 -0.088280 0.151458 0.243939 -0.098435 0.219573 0.553382 -0.034192 -0.018229 0.162140 -0.089380 -0.117746 -0.200421 0.121152 -0.212630 0.229354 -0.017455 0.014736 -0.075331 0.121840 0.177021 0.00000 -6.98615266e-01 1.79057130e+00 5.67708786e-02 3.23643656e+02 -2.59926665e+01 2.58030225e+02 7.59088175e+00 1.78620814e+01 1.44435297e+02 -4.6964 -2.6743 -0.0006 -0.0003 0.0005 4.6002 11.1529 14.8740 25.3203 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9797 14.8246 25.3087 42.2502 58.9527 75.6199 89.7189 116.0459 119.9019 139.2895 152.8576 158.4674 185.2175 205.4614 222.7896 247.1951 253.5424 268.4531 269.8130 293.0981 327.9057 344.8366 381.0473 409.4162 424.6208 427.3623 443.9131 449.2537 475.6186 502.9465 509.9385 531.8361 535.3700 547.7248 574.0768 587.3231 601.2041 626.6907 634.2012 647.6525 687.4734 706.7931 730.6441 753.5584 760.4932 764.0167 779.3602 790.1958 810.9212 830.0843 860.8053 867.8779 869.7076 878.1604 906.7101 932.4440 941.6610 948.6446 978.9336 990.5221 1008.7176 1011.0394 1073.1193 1092.8735 1112.9171 1115.4119 1118.0447 1128.3317 1141.7312 1146.7145 1158.6051 1166.0276 1177.1560 1188.8536 1216.1959 1235.8045 1244.8173 1255.5857 1272.7601 1291.3826 1313.1885 1349.4896 1354.0380 1383.8443 1392.8269 1420.6228 1424.1555 1426.5606 1444.3404 1448.5712 1449.9748 1453.3819 1464.6065 1464.9673 1474.0019 1481.5997 1482.3796 1503.4989 1505.8545 1545.3936 1556.7924 1590.9692 1610.5067 1620.5674 1631.5604 2967.6483 2985.2724 3005.1887 3057.5632 3064.1877 3076.6633 3127.5698 3128.7875 3129.1479 3141.4624 3144.1391 3152.2247 3160.6733 3171.6442 3185.1579 3249.6042 3511.3981 3596.2017 4.8484 6.2897 4.8697 6.0378 6.1464 4.5129 3.3562 4.1004 4.8422 1.5262 4.1173 4.9469 1.6519 4.3131 4.0661 2.4038 6.4857 3.0615 3.9936 4.5127 4.3972 4.9876 6.7825 2.3775 3.1127 4.7793 3.2271 4.2461 5.8942 1.2279 3.7705 4.6892 5.1505 5.6024 3.9553 2.5822 2.2573 6.3908 2.2579 4.7439 7.5299 5.1183 4.1528 2.3688 1.9310 5.4413 4.1875 4.3643 2.5253 2.1804 1.5968 1.9381 2.2810 1.6580 3.0567 1.8660 2.0887 1.3739 2.3127 1.3120 4.5302 2.0888 2.5804 1.6005 1.8318 1.3521 1.2569 1.4438 1.9112 1.7941 1.5571 1.2068 2.4140 1.3874 2.0463 1.8002 2.1325 1.9989 2.8719 2.4453 1.6641 1.6143 1.8529 2.8609 4.9778 3.3711 2.4314 2.1441 1.4647 1.4848 3.3954 1.1307 1.0499 1.0848 1.1049 1.4036 1.8951 3.8536 4.4954 6.0127 6.4584 6.6459 6.5022 6.7988 7.1446 1.0323 1.0374 1.0617 1.1043 1.1021 1.1010 1.1000 1.0902 1.0859 1.0914 1.0965 1.0918 1.0976 1.0950 1.0964 1.0996 1.0645 1.0810 0.0003 0.0008 0.0018 0.0064 0.0126 0.0152 0.0159 0.0325 0.0410 0.0174 0.0567 0.0732 0.0334 0.1073 0.1189 0.0865 0.2456 0.1300 0.1713 0.2284 0.2786 0.3494 0.5802 0.2348 0.3307 0.5143 0.3747 0.5049 0.7856 0.1830 0.5777 0.7815 0.8698 0.9903 0.7680 0.5248 0.4807 1.4788 0.5351 1.1724 2.0968 1.5065 1.3062 0.7925 0.6580 1.8714 1.4986 1.6056 0.9784 0.8852 0.6971 0.8601 1.0165 0.7533 1.4806 0.9559 1.0912 0.7285 1.3058 0.7584 2.7158 1.2580 1.7508 1.1263 1.3368 0.9912 0.9257 1.0830 1.4679 1.3900 1.2315 0.9667 1.9708 1.1554 1.7833 1.6198 1.9469 1.8566 2.7411 2.4027 1.6907 1.7321 2.0016 3.2280 5.6896 4.0085 2.9055 2.5708 1.8002 1.8356 4.2060 1.4072 1.3270 1.3716 1.4144 1.8153 2.4536 5.1324 6.0060 8.4606 9.2222 9.9112 9.9366 10.5200 11.2055 5.3565 5.4470 5.6496 6.0826 6.0968 6.1403 6.3396 6.2882 6.2646 6.3457 6.3865 6.3918 6.4603 6.4897 6.5534 6.8411 7.7332 8.2368 0.5407 0.0844 1.4829 6.8397 5.0425 2.9850 4.8760 0.2069 0.3032 1.1707 0.9515 0.6315 0.0243 4.5823 10.4124 0.9154 6.7458 11.2397 0.9112 0.6133 11.4238 1.9854 0.2841 19.5555 6.9879 7.3894 6.4537 10.2221 4.9478 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