Gaussian 09 GINC-KIMIK2075 CBGUSER 000190916 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 194.16719999999992 0 1 AuxInfo=1/0/N:16,14,15,12,13,3,4,9,7,6,5,10,11,8,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,13.3,14.3/rA:35NCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2s3;s1;s1;s5;s7;s6s8;s8;s10;s11;s11;s12;s13;s14s15;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7204.inp" -scrdir="/scratch/" chk=000190916.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 000190916 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 2 5 6 3 4 17 4 18 19 20 21 7 22 23 9 24 25 8 26 27 9 10 28 11 29 30 12 13 14 31 15 32 16 33 16 34 35 1.4784 1.4989 1.5027 1.525 1.5251 1.0994 1.515 1.0857 1.0897 1.0899 1.0857 1.5371 1.1109 1.1115 1.5016 1.1167 1.1149 1.5026 1.1059 1.114 1.34 1.5068 1.0873 1.506 1.113 1.1118 1.4044 1.4026 1.396 1.0897 1.3983 1.0874 1.3995 1.0889 1.3976 1.0886 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 1 3 4 2 2 4 4 18 2 2 3 3 20 1 1 1 7 7 22 1 1 1 9 9 24 5 5 5 8 8 26 7 7 9 6 6 8 8 8 8 11 11 29 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 6 6 3 4 17 17 17 18 19 18 19 19 20 21 20 21 21 7 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 9 10 10 8 28 28 11 29 30 29 30 30 12 13 13 14 31 31 15 32 32 16 33 33 16 34 34 15 35 35 110.3612 110.0622 112.1762 116.6404 116.5475 116.017 118.1514 118.1577 119.4294 119.0231 120.0556 118.7272 111.0732 118.9558 119.4525 118.7249 120.0657 111.0957 108.8312 112.9838 107.8427 109.9643 109.9128 107.2532 113.2936 105.7166 112.7181 109.2969 108.6897 106.857 111.361 109.963 109.6894 111.5065 108.2108 105.9399 121.3251 116.4173 122.2571 123.4973 114.1114 122.3912 112.7859 110.8618 108.6825 108.4461 110.9892 104.7867 120.1577 120.2506 119.5817 120.1063 119.711 120.181 120.0415 120.2683 119.6902 120.2399 119.8326 119.9275 120.2847 119.7562 119.9591 119.7456 120.0865 120.1678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 2 2 2 6 6 6 2 2 2 5 5 5 1 1 17 17 1 1 17 17 18 18 19 19 1 1 1 22 22 22 23 23 23 1 1 24 24 25 25 5 5 26 26 27 27 7 7 10 10 7 7 7 9 9 9 8 8 29 29 30 30 10 10 13 13 10 10 12 12 11 11 31 31 11 11 32 32 12 12 33 33 13 13 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 4 17 3 4 17 7 22 23 7 22 23 9 24 25 9 24 25 18 19 18 19 20 21 20 21 20 21 20 21 8 26 27 8 26 27 8 26 27 8 28 8 28 8 28 9 10 9 10 9 10 6 28 6 28 11 29 30 11 29 30 12 13 12 13 12 13 14 31 14 31 15 32 15 32 16 33 16 33 16 34 16 34 15 35 15 35 14 35 14 35 152.8006 85.3155 -60.8725 -82.8557 -150.3408 63.4713 -175.0952 62.4593 -55.8985 61.7841 -60.6615 -179.0192 -162.7943 77.5415 -38.8435 -39.5053 -159.1695 84.4455 143.5703 1.838 -2.0191 -143.7515 -1.707 -143.4125 143.7373 2.0318 -142.3492 -0.0234 -0.0814 142.2444 -52.4033 -176.5201 67.3561 71.8475 -52.2692 -168.3931 -170.2988 65.5845 -50.5393 8.6972 -171.2697 126.2922 -53.6747 -117.4256 62.6075 23.3094 -156.9336 146.5492 -33.6938 -97.3225 82.4345 -1.0508 178.9135 179.2066 -0.8292 -56.084 -177.9114 67.4317 123.6706 1.8432 -112.8138 -51.1324 130.0263 72.0492 -106.7921 -173.3604 7.7983 -178.8183 1.6651 0.0307 -179.4858 178.7409 -1.243 -0.1071 179.909 0.0753 -179.8831 179.5895 -0.3688 0.0781 -179.9544 -179.9379 0.0296 -0.1047 179.9438 179.8536 -0.0979 0.0279 179.9794 -179.9396 0.0119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 8158 LenP2D= 26879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.13D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00415 0.00583 0.00690 0.00733 0.01186 0.01244 0.01488 0.01533 0.01917 0.02018 0.02053 0.02074 0.02090 0.02104 0.02111 0.02114 0.02116 0.02122 0.02690 0.02889 0.02979 0.03018 0.03434 0.03980 0.04414 0.04575 0.04722 0.05451 0.05983 0.06427 0.06688 0.08063 0.08587 0.08915 0.09275 0.10103 0.10196 0.10301 0.10506 0.10801 0.12282 0.13674 0.15327 0.15947 0.15998 0.16000 0.16002 0.16020 0.16046 0.16095 0.16279 0.17546 0.18127 0.20833 0.21699 0.22000 0.22018 0.23194 0.23783 0.24569 0.24848 0.25824 0.26916 0.28041 0.29103 0.30697 0.30901 0.31714 0.31836 0.31934 0.32048 0.32185 0.32339 0.32426 0.32429 0.32642 0.33016 0.33195 0.33846 0.34090 0.34619 0.34843 0.34890 0.34909 0.34961 0.35013 0.35125 0.35152 0.35278 0.35371 0.36954 0.41626 0.41684 0.45221 0.45839 0.46068 0.49529 0.56576 RFO step: Lambda=-2.45723071D-08. 1 2 0.00108065 0.00000047 0.00000028 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.74367 2.80131 2.79772 2.89833 2.89337 2.09471 2.90798 2.06726 2.06676 2.06683 2.06727 2.91324 2.11776 2.08770 2.86149 2.09451 2.12524 2.87619 2.09661 2.09309 2.57025 2.87826 2.07723 2.89592 2.09546 2.09711 2.68189 2.67859 2.66913 2.07307 2.67235 2.07415 2.67417 2.07168 2.67118 2.07150 2.07097 1.98903 1.96287 1.96179 2.06180 2.06440 2.03199 2.02221 2.02658 2.06906 2.03535 2.07062 2.03720 2.01265 2.03648 2.06687 2.03857 2.07016 2.01168 1.92040 1.94791 1.88589 1.90674 1.92900 1.87347 1.96215 1.88902 1.94655 1.91880 1.89671 1.84712 1.94534 1.91583 1.91303 1.91679 1.91358 1.85721 2.10109 2.05213 2.12987 2.16066 2.02646 2.09606 1.99900 1.89927 1.91010 1.90284 1.88914 1.85839 2.10809 2.10682 2.06796 2.10793 2.07768 2.09756 2.11083 2.08359 2.08877 2.09899 2.09120 2.09300 2.09608 2.09220 2.09490 2.08456 2.09939 2.09923 2.60052 1.38811 -1.15379 -1.42377 -2.63618 1.10511 -2.91347 1.24995 -0.80595 1.11028 -1.00948 -3.06539 -3.02824 1.13220 -0.89279 -0.75536 -2.87810 1.38010 2.50287 -0.02438 -0.02937 -2.55662 0.01797 -2.50563 2.56168 0.03809 -2.53114 0.00134 0.00177 2.53425 -0.85568 -2.98331 1.26598 1.28848 -0.83915 -2.87305 -2.93707 1.21849 -0.81541 0.18775 -2.95664 2.29344 -0.85096 -1.97563 1.16317 0.31101 -2.81620 2.43808 -0.68913 -1.81033 1.34565 0.02416 -3.11453 -3.13247 0.01203 -1.04627 3.10263 1.07837 2.10996 -0.02433 -2.04858 -0.79854 2.37030 1.33380 -1.78055 -2.93461 0.23423 -3.10793 0.03948 0.00701 -3.12877 3.10763 -0.03297 -0.00733 3.13525 -0.00255 3.14083 3.13316 -0.00665 0.00317 -3.14092 -3.13941 -0.00032 -0.00175 -3.14054 3.13806 -0.00073 0.00144 3.14023 -3.13764 0.00115 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 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 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0.00003 -0.00002 -0.00003 0.00000 -0.00001 2.74374 2.80131 2.79771 2.89836 2.89334 2.09466 2.90819 2.06723 2.06673 2.06679 2.06724 2.91325 2.11774 2.08771 2.86145 2.09452 2.12528 2.87619 2.09659 2.09310 2.57024 2.87826 2.07721 2.89584 2.09548 2.09714 2.68186 2.67860 2.66913 2.07307 2.67231 2.07413 2.67414 2.07167 2.67119 2.07149 2.07096 1.98904 1.96291 1.96180 2.06157 2.06414 2.03201 2.02245 2.02675 2.06892 2.03525 2.07040 2.03721 2.01295 2.03635 2.06667 2.03859 2.06997 2.01198 1.92035 1.94792 1.88589 1.90677 1.92901 1.87347 1.96215 1.88907 1.94659 1.91885 1.89662 1.84707 1.94534 1.91584 1.91301 1.91685 1.91355 1.85720 2.10111 2.05215 2.12983 2.16063 2.02650 2.09605 1.99918 1.89929 1.91003 1.90278 1.88917 1.85827 2.10815 2.10674 2.06798 2.10792 2.07771 2.09754 2.11082 2.08360 2.08877 2.09899 2.09119 2.09301 2.09608 2.09221 2.09490 2.08456 2.09938 2.09924 2.60038 1.38805 -1.15379 -1.42385 -2.63618 1.10517 -2.91337 1.25005 -0.80586 1.11030 -1.00947 -3.06538 -3.02840 1.13195 -0.89303 -0.75546 -2.87829 1.37991 2.50329 -0.02417 -0.02902 -2.55647 0.01774 -2.50593 2.56136 0.03769 -2.53140 0.00141 0.00176 2.53457 -0.85572 -2.98343 1.26588 1.28844 -0.83927 -2.87315 -2.93709 1.21839 -0.81549 0.18793 -2.95651 2.29370 -0.85073 -1.97544 1.16331 0.31116 -2.81576 2.43828 -0.68864 -1.81012 1.34614 0.02394 -3.11470 -3.13299 0.01155 -1.04561 3.10324 1.07915 2.11092 -0.02342 -2.04751 -0.79767 2.37126 1.33477 -1.77949 -2.93379 0.23513 -3.10785 0.03944 0.00701 -3.12889 3.10751 -0.03308 -0.00737 3.13523 -0.00252 3.14082 3.13331 -0.00653 0.00322 -3.14090 -3.13938 -0.00031 -0.00177 -3.14054 3.13807 -0.00070 0.00143 3.14020 -3.13764 0.00114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.004151 0.001081 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.283161e-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 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 2 5 6 3 4 17 4 18 19 20 21 7 22 23 9 24 25 8 26 27 9 10 28 11 29 30 12 13 14 31 15 32 16 33 16 34 35 1.4519 1.4824 1.4805 1.5337 1.5311 1.1085 1.5388 1.0939 1.0937 1.0937 1.094 1.5416 1.1207 1.1048 1.5142 1.1084 1.1246 1.522 1.1095 1.1076 1.3601 1.5231 1.0992 1.5325 1.1089 1.1097 1.4192 1.4175 1.4124 1.097 1.4141 1.0976 1.4151 1.0963 1.4135 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 1 3 4 2 2 4 4 18 2 2 3 3 20 1 1 1 7 7 22 1 1 1 9 9 24 5 5 5 8 8 26 7 7 9 6 6 8 8 8 8 11 11 29 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 6 6 3 4 17 17 17 18 19 18 19 19 20 21 20 21 21 7 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 9 10 10 8 28 28 11 29 30 29 30 30 12 13 13 14 31 31 15 32 32 16 33 33 16 34 34 15 35 35 113.9631 112.464 112.4022 118.1326 118.2815 116.4242 115.8641 116.1145 118.5483 116.6172 118.6379 116.7231 115.3163 116.6816 118.4229 116.8012 118.6113 115.2607 110.0309 111.6071 108.0533 109.248 110.5235 107.3421 112.4228 108.233 111.5291 109.9389 108.6737 105.8321 111.4598 109.7691 109.6086 109.8239 109.6399 106.4103 120.3838 117.5783 122.0326 123.7967 116.1079 120.0952 114.534 108.8203 109.4409 109.0249 108.2398 106.4777 120.7844 120.7121 118.4856 120.7756 119.042 120.1815 120.9415 119.381 119.6775 120.263 119.8171 119.9198 120.0967 119.8742 120.029 119.4362 120.2863 120.2773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 2 2 2 6 6 6 2 2 2 5 5 5 1 1 17 17 1 1 17 17 18 18 19 19 1 1 1 22 22 22 23 23 23 1 1 24 24 25 25 5 5 26 26 27 27 7 7 10 10 7 7 7 9 9 9 8 8 29 29 30 30 10 10 13 13 10 10 12 12 11 11 31 31 11 11 32 32 12 12 33 33 13 13 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 4 17 3 4 17 7 22 23 7 22 23 9 24 25 9 24 25 18 19 18 19 20 21 20 21 20 21 20 21 8 26 27 8 26 27 8 26 27 8 28 8 28 8 28 9 10 9 10 9 10 6 28 6 28 11 29 30 11 29 30 12 13 12 13 12 13 14 31 14 31 15 32 15 32 16 33 16 33 16 34 16 34 15 35 15 35 14 35 14 148.9988 79.5328 -66.1071 -81.576 -151.042 63.3181 -166.9296 71.617 -46.1777 63.6141 -57.8392 -175.6339 -173.5055 64.8705 -51.1531 -43.2788 -164.9027 79.0737 143.4038 -1.397 -1.6829 -146.4837 1.0293 -143.5619 146.7736 2.1823 -145.0236 0.0765 0.1017 145.2018 -49.0268 -170.9308 72.5351 73.8245 -48.0795 -164.6136 -168.2815 69.8145 -46.7196 10.7574 -169.403 131.4042 -48.7562 -113.1951 66.6445 17.8195 -161.3565 139.6918 -39.4842 -103.7242 77.0998 1.3842 -178.4493 -179.4774 0.689 -59.947 177.7675 61.7862 120.8916 -1.3939 -117.3752 -45.7532 135.8081 76.421 -102.0178 -168.1408 13.4205 -178.0714 2.2618 0.4014 -179.2654 178.0542 -1.8892 -0.4198 179.6368 -0.1458 179.9561 179.5171 -0.381 0.1819 -179.9617 -179.8748 -0.0184 -0.1003 -179.9397 179.7977 -0.0417 0.0826 179.922 -179.7736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.16719999999992 AuxInfo=1/0/N:16,14,15,12,13,3,4,9,7,6,5,10,11,8,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,13.3,14.3/rA:35NCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2s3;s1;s1;s5;s7;s6s8;s8;s10;s11;s11;s12;s13;s14s15;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.478402 0.000000 2.556032 1.525035 0.000000 2.554777 1.525063 1.514970 0.000000 1.498869 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5.977778 2.441457 2.593149 4.864754 4.407986 0.000000 2.831559 4.077527 4.973544 4.484519 2.179327 3.523250 1.107617 2.162535 3.116655 3.006504 3.038117 3.100103 3.930893 4.026824 4.699836 4.745407 4.818246 6.032124 4.793018 3.924937 5.348712 3.089951 2.443752 4.175678 4.388577 1.775417 0.000000 3.474223 4.653408 5.373093 5.943669 3.899874 2.228489 3.509032 2.134851 1.099225 2.740399 3.889683 4.097894 5.185384 5.475772 6.334486 6.460829 4.979894 6.035205 5.095516 6.047781 6.875447 4.043285 4.968278 2.519713 2.614574 4.225950 4.078484 0.000000 4.873023 6.275948 7.157257 7.373561 4.662123 4.118629 3.526478 2.153869 2.604434 1.108867 2.164685 2.975084 3.157394 4.261693 4.393475 4.843138 6.682580 7.987255 6.834132 7.203387 8.311001 4.833101 5.613306 4.620244 4.604573 3.769511 3.958452 2.349088 0.000000 4.895718 6.279269 7.415644 7.274983 4.153302 4.554709 2.885341 2.162534 3.219721 1.109745 2.155115 3.450315 2.622334 4.612696 4.032347 4.850097 6.601642 8.304173 7.281163 7.046652 8.091758 4.177403 4.950544 5.357605 4.952470 2.595234 3.463871 3.470347 1.777413 0.000000 4.389722 5.712852 6.104360 6.299371 4.564870 4.181114 3.452575 2.798300 3.233785 2.759673 2.174662 1.097023 3.430274 2.180923 3.918639 3.446493 6.549579 7.075658 5.443187 5.798068 7.357421 5.354802 5.178144 4.259888 5.194344 4.152924 3.000651 3.466131 3.015048 3.806369 0.000000 6.683262 8.088827 9.112538 8.810067 5.847014 6.580898 4.355248 4.045303 5.251145 2.762559 2.177257 3.433420 1.097591 3.915725 2.177501 3.441978 8.569415 10.101927 8.848427 8.332936 9.639964 6.084780 6.368925 7.271468 7.159122 3.864534 4.411541 5.479948 3.333032 2.363569 4.337589 0.000000 6.502430 7.704941 7.893601 7.918111 6.553424 6.570322 5.360191 5.101312 5.725818 4.741975 3.451579 2.176396 3.914414 1.096284 3.437336 2.179901 8.658673 8.899271 7.116348 7.162547 8.936101 7.456903 6.877793 6.564267 7.631485 5.829722 4.556218 5.951819 5.060817 5.580494 2.509079 5.011998 0.000000 8.225560 9.598767 10.396697 10.030637 7.500057 8.305956 5.978515 5.876908 7.063722 4.741781 3.452999 3.917817 2.178468 3.438236 1.096192 2.179577 10.269864 11.453821 9.966870 9.333309 10.891175 7.993107 7.810240 8.822393 9.082376 5.622714 5.585256 7.310683 5.255982 4.711447 5.014798 2.503594 4.346300 0.000000 8.162634 9.449163 9.894090 9.660170 7.797146 8.311873 6.384313 6.285023 7.256096 5.479720 3.947697 3.445755 3.444601 2.183526 2.182007 1.095911 10.317531 10.952167 9.254853 8.842025 10.595509 8.565810 8.033156 8.549834 9.283384 6.425044 5.652552 7.502836 5.915634 5.925048 4.353050 4.348280 2.514615 2.514649 0.000000 1.1985565 0.2275732 0.2151210 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= 196 196 196 196 196 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 9045 NPrTT= 45543 LenC2= 8149 LenP2D= 26779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.66D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 196 196 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -636.507476067387 -636.609912847339 -0.102436779952 -636.786515782352 -0.176602935014 -636.785120418569 0.001395363783 -636.790223186800 -0.005102768231 -636.790717546676 -0.000494359877 -636.790741961737 -0.000024415061 -636.790745046962 -0.000003085225 -636.790631039960 0.000114007002 -636.790631242440 -0.000000202480 -636.790631237676 0.000000004764 -636.790631378055 -0.000000140379 -636.790631382331 -0.000000004276 -636.790631382642 -0.000000000311 -636.790631382711 -0.000000000069 -636.790631382716 -0.000000000005 -636.790631383 16 6.338496149140e+02 -3.538222591253e+03 1.237649199805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.02189407e-01 3.23375644e-01 1.35739911e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011434881 0.013073932 0.006689162 -0.018044677 -0.007271174 -0.004337312 0.003878216 0.000393793 -0.012155950 0.001074102 -0.006333059 0.010564550 -0.002425026 -0.011862765 -0.003265309 0.003145098 -0.015094806 -0.002908442 0.002793475 -0.009017594 0.005100529 -0.011154559 0.003728438 0.005436781 0.014420979 -0.000064967 -0.008665496 -0.000093656 0.014409164 -0.004541311 0.001100205 0.007716882 0.003035240 0.003690500 -0.000704227 -0.003767260 -0.000729879 0.001010936 0.001869792 -0.000175606 -0.007943444 -0.006767031 -0.007930297 0.000719812 0.007961663 -0.006990512 -0.007113883 0.000835673 0.002918499 0.002797487 0.000843008 0.007455878 0.002950306 0.001785796 -0.006471860 -0.000968594 0.001146745 -0.006066472 0.000414554 -0.002609996 0.007586100 0.003178909 0.001642034 0.001718274 0.004684208 -0.000290543 0.000289367 0.002444514 -0.003129615 0.001195301 0.004820644 0.002309420 0.003365551 0.001358967 0.001035878 -0.001140746 0.001980486 0.000665611 0.002737253 0.002385418 0.002365766 -0.005596707 0.005494025 -0.003896603 0.003797946 -0.001448563 0.000259662 -0.002331226 -0.003154208 0.001188952 0.003673373 0.000413907 -0.002946672 0.000982340 0.005244027 0.003403249 -0.000175733 -0.003992111 -0.003150933 -0.003846484 -0.000047988 0.003697226 -0.004083898 -0.004203027 0.000595737 0.018044677 0.005614997 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -636.797694480960 -636.797746845727 -0.000052364767 -636.797746944080 -0.000000098353 -636.797747023896 -0.000000079816 -636.797747057839 -0.000000033942 -636.797747060545 -0.000000002706 -636.797747060624 -0.000000000079 -636.797747060620 0.000000000004 -636.797747060640 -0.000000000020 -636.797747061 9 6.333729490326e+02 -3.521717566271e+03 1.229648311213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.983451 -9.923974 -9.916738 -9.911585 -9.909932 -9.901746 -9.901602 -9.900890 -9.900251 -9.899081 -9.898988 -9.896068 -9.893293 -9.893065 -9.889979 -9.888677 -0.845334 -0.773555 -0.763646 -0.727016 -0.681593 -0.675393 -0.667366 -0.622605 -0.568989 -0.560113 -0.538981 -0.529432 -0.518124 -0.507119 -0.462020 -0.455329 -0.433362 -0.426272 -0.410234 -0.406982 -0.399926 -0.389929 -0.382074 -0.370305 -0.366477 -0.358004 -0.345038 -0.343573 -0.331020 -0.318919 -0.314356 -0.311101 -0.304852 -0.293233 -0.286329 -0.275752 -0.254798 -0.244963 -0.220238 -0.212991 -0.200871 -0.159917 -0.033337 -0.031800 -0.005905 0.083711 0.087922 0.094973 0.096560 0.098089 0.101009 0.107795 0.111308 0.118661 0.132762 0.134077 0.137761 0.142338 0.145571 0.149838 0.153776 0.159080 0.164803 0.171342 0.180635 0.190486 0.191668 0.194702 0.200116 0.211462 0.214005 0.218999 0.224606 0.236887 0.242147 0.245818 0.260524 0.262315 0.273788 0.284770 0.288971 0.293430 0.297050 0.301236 0.307526 0.311505 0.320025 0.330871 0.337149 0.339723 0.348075 0.356826 0.360438 0.363880 0.371633 0.384420 0.386799 0.392963 0.396318 0.403394 0.414343 0.419834 0.426309 0.431538 0.434454 0.436027 0.446860 0.454294 0.466581 0.475383 0.480710 0.495980 0.502277 0.524920 0.531017 0.540458 0.546900 0.582504 0.591079 0.607458 0.624769 0.633214 0.654962 0.668335 0.683581 0.709148 0.728345 0.747066 0.764445 0.828442 0.855507 0.873229 0.903120 0.907099 0.915318 0.921023 0.926068 0.946336 0.966261 0.984037 0.996573 1.005218 1.020789 1.025967 1.040322 1.053646 1.059761 1.086143 1.107909 1.123552 1.147027 1.148327 1.159359 1.180079 1.188066 1.212900 1.238066 1.255037 1.263028 1.298826 1.332049 1.364017 1.415283 1.459220 1.496348 1.562428 22.315902 22.436526 22.493988 22.554243 22.562372 22.576098 22.604277 22.626313 22.632744 22.648811 22.677900 22.689385 22.706281 22.755090 22.782651 31.548562 22.048752 15.958406 15.957674 15.958239 15.955857 15.956293 15.956008 15.955876 15.956347 15.955840 15.955060 15.954643 15.957820 15.957149 15.955074 15.956054 1.695834 1.465581 1.483555 1.533336 1.595543 1.468125 1.605045 1.546799 1.488436 1.493208 1.446565 1.358630 1.483064 1.348347 1.054596 1.002574 1.206669 1.092879 1.169527 1.250508 1.313948 1.165978 1.147790 1.169924 1.187379 1.226372 1.180453 1.215887 1.222141 1.142852 1.075683 1.051022 1.359656 1.382964 1.419484 1.376538 1.307834 1.391598 1.128764 1.188456 1.196943 1.650903 1.353008 1.398704 1.418495 1.146350 1.116744 1.478429 1.138272 1.286651 1.196083 1.317817 1.169264 1.367005 1.129848 1.121203 1.201531 1.158844 1.216820 1.129303 1.304522 1.295011 1.268958 1.194771 1.243496 1.247663 1.383907 1.259964 1.299211 1.165339 1.359819 1.173660 1.032067 1.150923 1.002740 1.409957 1.208988 1.240046 1.301528 1.347943 1.335238 1.390452 1.442190 1.313420 1.184181 1.459723 1.817205 1.678861 1.959376 1.686144 1.424272 1.795174 1.824170 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-0.11996 -0.01752 0.02321 0.00841 -0.01758 -0.00050 0.00568 -0.04508 0.03118 0.04343 -0.01613 -0.03956 0.00077 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.15935 0.83093 0.83031 0.73850 0.97334 1.13125 0.92511 0.15414 0.29301 0.06041 1.17426 0.81429 0.73828 0.48355 0.82687 0.87158 0.92430 0.06268 0.09618 0.11385 1.17425 0.81439 0.73426 0.59679 0.94141 0.88809 0.84384 0.23601 0.17497 0.10672 1.17424 0.81438 0.73342 0.60223 0.94374 0.87083 0.86057 0.23337 0.14453 0.13769 1.17433 0.81420 0.73016 0.63646 0.87787 0.93384 0.81753 0.07153 0.23025 0.09989 1.17431 0.81418 0.73175 0.64365 0.90011 0.86798 0.87705 0.09105 0.13650 0.13147 1.17425 0.81411 0.72220 0.66853 0.87032 0.92012 0.89139 0.08583 0.19579 0.17689 1.17444 0.81402 0.75332 0.36948 0.87992 0.79836 0.87778 -0.09967 0.05956 -0.12452 1.17439 0.81406 0.74202 0.58347 0.88047 0.82418 0.89713 0.10886 0.25192 0.18710 1.17424 0.81410 0.71936 0.74616 0.86850 0.88561 0.93524 0.11714 0.16996 0.30507 1.17443 0.81398 0.75732 0.39435 0.86052 0.87198 0.83626 -0.04402 -0.11522 -0.05115 1.17438 0.81403 0.75103 0.55801 0.88922 0.87989 0.84475 0.18139 0.07497 0.22055 1.17440 0.81406 0.75147 0.55606 0.87121 0.89382 0.84613 0.12835 0.19996 0.21424 1.17442 0.81414 0.75571 0.52181 0.86685 0.89502 0.84061 0.03572 0.15630 0.16261 1.17442 0.81415 0.75541 0.52078 0.88073 0.87788 0.84370 0.16380 0.01860 0.17100 1.17442 0.81418 0.75450 0.53455 0.87833 0.89030 0.83448 0.13557 0.12600 0.10857 0.51482 0.25837 0.51379 0.25481 0.51115 0.25125 0.51113 0.24991 0.51376 0.25677 0.51189 0.30518 0.51637 0.26003 0.51332 0.25682 0.50792 0.30600 0.51101 0.28958 0.50974 0.25037 0.51541 0.26635 0.51029 0.25994 0.51116 0.27767 0.51431 0.23829 0.51670 0.25486 0.51636 0.26022 0.51648 0.26021 0.51613 0.25749 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 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.096355 -0.105854 -0.510735 -0.514999 -0.386074 -0.368046 -0.519415 0.497310 -0.463606 -0.735374 0.501530 -0.388232 -0.449696 -0.223199 -0.220464 -0.250895 0.226810 0.231396 0.237607 0.238959 0.229468 0.182927 0.223601 0.229860 0.186084 0.199405 0.239887 0.218233 0.229776 0.211169 0.247391 0.228432 0.223416 0.223301 0.226379 0.00000 2.33639798e-01 2.79353314e-01 1.33417019e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5939 0.7100 0.3391 0.9858 -91.1507 -94.1702 -93.3764 2.9467 -2.7682 1.3648 1.7484 -1.2711 -0.4773 2.9467 -2.7682 1.3648 -10.5580 -6.5159 -9.9714 -26.0140 -8.6326 21.0182 -6.6304 2.6823 -5.2543 -10.4593 -5475.4171 -898.0001 -572.6197 143.0000 91.1949 61.5209 -7.2131 199.7419 -6.1584 -1085.3634 -1032.9992 -228.6782 2.0199 88.3765 -8.1471 0 -636.7977471 4.301E-9 1.736E-5 1.2999013,-0.945048,-0.3548532,2.1908075,-2.0580859,1.0146894 C01[X(C15H19N1)] 0.2336398 0.2793533 0.133417 @ -0.000018599 -0.000009594 -0.000004806 0.000055831 0.000042585 0.000022051 -0.000006017 -0.000018454 -0.000094954 -0.000016349 -0.000047626 0.000062349 0.000011982 0.000009083 -0.000006713 -0.000013073 -0.000014406 0.000015318 -0.000012045 0.000011846 -0.000009097 0.000029116 -0.000014515 -0.000007947 -0.000015009 0.000020007 -0.000004141 -0.000012954 -0.000042287 0.000014924 0.000005281 0.000001748 -0.000014045 0.000005841 0.000002787 0.000008779 -0.000005243 0.000005119 0.000009361 -0.000005592 0.000000224 0.000009094 0.000007067 0.000006950 0.000001066 0.000005779 -0.000000803 -0.000001814 -0.000011664 -0.000006504 -0.000001660 -0.000000487 0.000008251 0.000025840 -0.000006276 0.000007086 0.000017968 -0.000002809 0.000018687 -0.000010588 0.000002035 0.000024952 -0.000019187 -0.000001300 -0.000005992 -0.000001141 0.000002413 -0.000000099 0.000004403 0.000002116 0.000001959 -0.000007710 -0.000001978 0.000009373 -0.000006865 0.000006439 -0.000005560 -0.000000572 -0.000005314 -0.000001497 -0.000001503 0.000002254 -0.000015259 0.000000865 -0.000010508 0.000005264 -0.000002251 0.000004420 0.000015338 -0.000004433 -0.000005048 -0.000002896 0.000000618 -0.000000590 -0.000007161 -0.000003021 0.000000849 0.000000720 0.000005521 0.000003564 -0.000001112 -0.000000029 0.000005869 0.000001784 0.000004322 194.16719999999992 AuxInfo=1/0/N:16,14,15,12,13,3,4,9,7,6,5,10,11,8,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,13.3,14.3/rA:35NCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2s3;s1;s1;s5;s7;s6s8;s8;s10;s11;s11;s12;s13;s14s15;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000190916 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 194.16719999999992 0 1 AuxInfo=1/0/N:16,14,15,12,13,3,4,9,7,6,5,10,11,8,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,13.3,14.3/rA:35NCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2s3;s1;s1;s5;s7;s6s8;s8;s10;s11;s11;s12;s13;s14s15;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7878.inp" -scrdir="/scratch/" chk=000190916-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 000190916 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000042 0.096290 0.029288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.208106e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1021.8986017681 198 460 198 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.16719999999992 AuxInfo=1/0/N:16,14,15,12,13,3,4,9,7,6,5,10,11,8,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,13.3,14.3/rA:35NCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2s3;s1;s1;s5;s7;s6s8;s8;s10;s11;s11;s12;s13;s14s15;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451889 0.000000 2.561297 1.533729 0.000000 2.561017 1.531108 1.538834 0.000000 1.482389 2.460434 3.810210 3.273294 0.000000 1.480491 2.437724 3.266616 3.800300 2.462141 0.000000 2.477823 3.789759 4.933049 4.514471 1.541618 2.972890 0.000000 2.855045 4.287893 5.301229 5.308867 2.531783 2.536544 1.522012 0.000000 2.488975 3.783985 4.652704 5.021506 2.815071 1.514237 2.502104 1.360116 0.000000 4.372469 5.809999 6.783437 6.785269 3.916929 3.944855 2.604391 1.523112 2.523362 0.000000 5.115962 6.557006 7.363883 7.272958 4.668579 4.937892 3.175317 2.570344 3.636320 1.532452 0.000000 5.061374 6.436621 6.966162 6.985691 4.935420 4.949129 3.590008 3.067288 3.849048 2.566853 1.419195 0.000000 6.311723 7.732758 8.613420 8.369716 5.639724 6.241950 4.099756 3.764533 4.939600 2.564438 1.417450 2.437648 0.000000 6.209959 7.514330 7.913239 7.857292 6.065344 6.241475 4.726470 4.432655 5.233471 3.868107 2.461798 1.412442 2.818143 0.000000 7.269170 8.654437 9.400296 9.113852 6.654259 7.313159 5.127426 4.944148 6.084312 3.869076 2.463784 2.821644 1.414146 2.442684 0.000000 7.230117 8.562296 9.091190 8.886774 6.844275 7.318070 5.396123 5.219679 6.211431 4.383851 2.851786 2.451968 2.450030 1.415108 1.413529 0.000000 2.183823 1.108473 2.250406 2.251021 2.866977 2.818159 4.321910 4.763223 4.185790 6.266633 7.194184 7.236919 8.334452 8.391401 9.358176 9.388540 0.000000 3.471601 2.269958 1.093949 2.275599 4.706465 3.952409 5.914044 6.203191 5.421361 7.691102 8.357465 7.974109 9.629784 8.943152 10.450789 10.144976 2.540509 0.000000 2.725301 2.247559 1.093684 2.253391 4.082337 3.245071 4.912658 5.124257 4.459519 6.518440 6.950207 6.374289 8.241967 7.242911 8.935379 8.494930 3.140643 1.848268 0.000000 2.726908 2.245977 2.254328 1.093719 3.231377 4.090214 4.203240 5.139307 5.075246 6.523636 6.793432 6.411213 7.821375 7.144158 8.436602 8.134296 3.142255 3.153645 2.523796 0.000000 3.470682 2.266165 2.275301 1.093953 3.968819 4.685753 5.321925 6.213684 5.948354 7.693388 8.222311 8.002773 9.261255 8.859992 10.015111 9.835889 2.540206 2.586989 3.153219 1.847733 0.000000 2.162608 2.854456 4.356768 3.871435 1.120671 2.736596 2.184389 2.895049 3.070053 4.170840 5.176341 5.670892 6.065604 6.877641 7.209338 7.570816 2.824453 5.087540 4.797462 4.059681 4.377351 0.000000 2.105477 2.600609 3.849864 2.890281 1.104765 3.398693 2.188902 3.482243 3.873592 4.768996 5.301608 5.484427 6.143857 6.449072 7.021493 7.162044 3.049098 4.754896 4.221443 2.687859 3.425148 1.792900 0.000000 2.108832 2.717158 2.993382 3.923062 3.390462 1.108368 3.844156 3.307096 2.160111 4.597014 5.435007 5.190155 6.812617 6.402100 7.780018 7.608239 3.218434 3.577238 2.716300 4.235107 4.858242 3.790042 4.197882 0.000000 2.163024 2.669525 3.624280 4.186938 2.910625 1.124630 3.646534 3.206680 2.155969 4.526665 5.719611 5.905602 6.961546 7.243886 8.131483 8.259257 2.583469 4.066931 3.856290 4.700288 4.890848 2.749166 3.838768 1.781408 0.000000 3.432277 4.625408 5.879955 5.296156 2.182782 3.913344 1.109478 2.166287 3.319972 2.741292 3.277605 4.019244 3.848673 5.055646 4.923202 5.447674 5.009810 6.834400 5.950677 4.973011 5.977779 2.441458 2.593149 4.864754 4.407985 0.000000 2.831558 4.077526 4.973544 4.484518 2.179326 3.523250 1.107616 2.162535 3.116655 3.006504 3.038117 3.100103 3.930894 4.026824 4.699836 4.745408 4.818246 6.032124 4.793017 3.924937 5.348712 3.089951 2.443752 4.175678 4.388576 1.775417 0.000000 3.474223 4.653407 5.373093 5.943668 3.899874 2.228489 3.509032 2.134851 1.099225 2.740399 3.889683 4.097894 5.185384 5.475772 6.334486 6.460828 4.979893 6.035205 5.095516 6.047782 6.875448 4.043285 4.968278 2.519713 2.614574 4.225951 4.078484 0.000000 4.873023 6.275948 7.157257 7.373561 4.662123 4.118629 3.526478 2.153870 2.604433 1.108868 2.164685 2.975085 3.157395 4.261694 4.393475 4.843138 6.682580 7.987255 6.834132 7.203388 8.311002 4.833102 5.613306 4.620245 4.604573 3.769511 3.958453 2.349088 0.000000 4.895717 6.279268 7.415644 7.274982 4.153301 4.554709 2.885341 2.162534 3.219720 1.109744 2.155114 3.450315 2.622334 4.612696 4.032347 4.850096 6.601641 8.304173 7.281162 7.046652 8.091758 4.177402 4.950543 5.357604 4.952470 2.595234 3.463871 3.470346 1.777413 0.000000 4.389721 5.712851 6.104359 6.299370 4.564869 4.181113 3.452574 2.798300 3.233784 2.759672 2.174662 1.097023 3.430274 2.180924 3.918639 3.446493 6.549578 7.075659 5.443187 5.798068 7.357421 5.354801 5.178143 4.259888 5.194343 4.152924 3.000651 3.466130 3.015048 3.806368 0.000000 6.683262 8.088827 9.112538 8.810067 5.847014 6.580899 4.355248 4.045304 5.251145 2.762559 2.177257 3.433421 1.097592 3.915725 2.177501 3.441978 8.569415 10.101928 8.848427 8.332937 9.639964 6.084780 6.368925 7.271468 7.159123 3.864534 4.411542 5.479949 3.333033 2.363570 4.337589 0.000000 6.502431 7.704941 7.893602 7.918111 6.553424 6.570322 5.360190 5.101312 5.725818 4.741974 3.451580 2.176396 3.914414 1.096284 3.437335 2.179901 8.658673 8.899272 7.116349 7.162548 8.936102 7.456904 6.877793 6.564268 7.631484 5.829722 4.556219 5.951819 5.060818 5.580493 2.509079 5.011998 0.000000 8.225559 9.598766 10.396696 10.030636 7.500057 8.305955 5.978515 5.876908 7.063721 4.741780 3.452998 3.917816 2.178467 3.438236 1.096191 2.179577 10.269863 11.453821 9.966870 9.333309 10.891175 7.993107 7.810239 8.822393 9.082375 5.622713 5.585256 7.310683 5.255981 4.711446 5.014798 2.503593 4.346300 0.000000 8.162634 9.449163 9.894090 9.660170 7.797146 8.311873 6.384313 6.285023 7.256096 5.479720 3.947698 3.445755 3.444601 2.183526 2.182007 1.095911 10.317531 10.952168 9.254853 8.842025 10.595509 8.565811 8.033156 8.549835 9.283384 6.425044 5.652552 7.502837 5.915635 5.925048 4.353050 4.348280 2.514614 2.514649 0.000000 C15H19N 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 0 194.16719999999992 AuxInfo=1/0/N:16,14,15,12,13,3,4,9,7,6,5,10,11,8,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,13.3,14.3/rA:35NCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2s3;s1;s1;s5;s7;s6s8;s8;s10;s11;s11;s12;s13;s14s15;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1985566 0.2275732 0.2151211 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= 9045 NPrTT= 45543 LenC2= 8149 LenP2D= 26779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.66D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 196 196 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -636.530369640846 -636.626251031452 -0.095881390606 -636.793571745442 -0.167320713990 -636.793323344892 0.000248400550 -636.797396595838 -0.004073250946 -636.797827872123 -0.000431276285 -636.797853786598 -0.000025914475 -636.797856941343 -0.000003154746 -636.797764407958 0.000092533385 -636.797764907985 -0.000000500026 -636.797764773122 0.000000134863 -636.797765100405 -0.000000327283 -636.797765108172 -0.000000007768 -636.797765108505 -0.000000000333 -636.797765108627 -0.000000000122 -636.797765108618 0.000000000010 -636.797765109 16 6.333727869467e+02 -3.521717252770e+03 1.229648098947e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 402653184 MDV= 208439694 LenX= 208439694 LenY= 208400049 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025012. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.12D-15 1.00D-09 XBig12= 2.51D+02 6.11D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.12D-15 1.00D-09 XBig12= 4.43D+01 1.59D+00. 105 vectors produced by pass 2 Test12= 8.12D-15 1.00D-09 XBig12= 1.64D-01 4.39D-02. 105 vectors produced by pass 3 Test12= 8.12D-15 1.00D-09 XBig12= 2.73D-05 5.40D-04. 54 vectors produced by pass 4 Test12= 8.12D-15 1.00D-09 XBig12= 6.83D-09 9.21D-06. 3 vectors produced by pass 5 Test12= 8.12D-15 1.00D-09 XBig12= 4.59D-13 5.54D-08. 2 vectors produced by pass 6 Test12= 8.12D-15 1.00D-09 XBig12= 3.57D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 479 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.905 7.899 147.299 24.208 -5.457 133.188 303.053 23.887 271.063 68.619 -20.712 250.470 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2071.400S 2017-10-17T20:40:11.000+02:00 -13.98346 -9.92398 -9.91674 -9.91159 -9.90994 -9.90174 -9.90161 -9.90089 -9.90026 -9.89909 -9.89900 -9.89607 -9.89329 -9.89306 -9.88998 -9.88868 -0.84534 -0.77356 -0.76365 -0.72702 -0.68160 -0.67540 -0.66737 -0.62261 -0.56899 -0.56012 -0.53898 -0.52943 -0.51813 -0.50712 -0.46202 -0.45534 -0.43336 -0.42627 -0.41024 -0.40698 -0.39993 -0.38993 -0.38208 -0.37031 -0.36648 -0.35801 -0.34504 -0.34357 -0.33102 -0.31892 -0.31435 -0.31111 -0.30485 -0.29324 -0.28633 -0.27575 -0.25480 -0.24496 -0.22024 -0.21299 -0.20087 -0.15993 -0.03334 -0.03180 -0.00590 0.08371 0.08792 0.09497 0.09656 0.09809 0.10100 0.10779 0.11131 0.11866 0.13276 0.13407 0.13777 0.14234 0.14557 0.14984 0.15378 0.15908 0.16481 0.17134 0.18063 0.19049 0.19167 0.19470 0.20011 0.21145 0.21400 0.21900 0.22461 0.23688 0.24215 0.24581 0.26054 0.26229 0.27379 0.28477 0.28896 0.29342 0.29704 0.30121 0.30752 0.31149 0.32002 0.33088 0.33716 0.33972 0.34808 0.35683 0.36043 0.36388 0.37165 0.38443 0.38678 0.39294 0.39628 0.40339 0.41436 0.41981 0.42630 0.43152 0.43445 0.43601 0.44685 0.45428 0.46658 0.47538 0.48070 0.49596 0.50227 0.52491 0.53101 0.54045 0.54688 0.58250 0.59108 0.60746 0.62474 0.63322 0.65496 0.66834 0.68355 0.70914 0.72834 0.74704 0.76444 0.82843 0.85552 0.87322 0.90311 0.90710 0.91532 0.92103 0.92606 0.94633 0.96626 0.98403 0.99658 1.00521 1.02078 1.02596 1.04032 1.05364 1.05976 1.08613 1.10790 1.12354 1.14702 1.14832 1.15936 1.18008 1.18808 1.21291 1.23807 1.25503 1.26303 1.29882 1.33207 1.36403 1.41528 1.45922 1.49635 1.56241 22.31590 22.43653 22.49399 22.55424 22.56237 22.57610 22.60428 22.62631 22.63275 22.64881 22.67790 22.68938 22.70628 22.75509 22.78265 31.54855 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 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.096360 -0.105822 -0.510782 -0.514962 -0.386066 -0.368098 -0.519444 0.497277 -0.463458 -0.735380 0.501309 -0.388058 -0.449606 -0.223206 -0.220470 -0.250861 0.226827 0.231391 0.237625 0.238938 0.229457 0.182905 0.223589 0.229876 0.186085 0.199403 0.239891 0.218194 0.229805 0.211191 0.247326 0.228406 0.223424 0.223295 0.226360 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 N C C C C C C C C C C C C C C C -0.096360 0.121004 -0.041766 -0.046568 0.020428 0.047863 -0.080150 0.497277 -0.245264 -0.294383 0.501309 -0.140732 -0.221200 0.000218 0.002825 -0.024501 0.00000 -2.18360978e-01 -2.91179626e-01 1.34402663e-01 2.01905317e+02 7.89934058e+00 1.47298709e+02 2.42083634e+01 -5.45687778e+00 1.33187681e+02 -13.5716 -5.1399 -0.0002 0.0005 0.0007 1.8433 25.4960 29.5550 42.0440 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 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 25.4323 29.2684 41.9572 90.3108 96.9197 154.8614 167.4020 203.5578 249.5834 252.3000 292.7354 330.7502 364.5731 405.5768 425.7808 451.4181 457.1351 482.7570 522.1633 598.3285 616.1956 669.2793 705.3975 730.3202 762.3405 768.1870 782.5718 806.2698 824.7728 834.4313 856.1742 869.7208 892.3572 916.2457 938.3301 965.3987 978.1052 988.6345 990.6167 994.6738 997.0457 1009.8058 1025.7697 1038.5150 1058.6171 1063.2521 1072.9227 1081.4079 1101.1433 1152.0756 1163.5786 1167.5675 1169.6179 1171.0410 1184.5631 1186.6678 1205.3307 1207.9175 1221.0966 1240.4363 1273.5885 1280.3734 1319.2440 1333.8511 1334.5864 1357.2555 1371.2272 1381.1435 1389.9076 1426.2040 1438.5959 1449.1890 1454.5359 1459.5872 1463.9485 1476.1116 1481.4827 1592.0618 1612.2711 1693.7567 2802.7312 2848.9232 2957.0584 2961.1349 2971.5337 2988.3624 3009.6517 3021.2342 3040.9067 3096.2390 3102.7933 3106.1444 3112.3543 3117.1110 3130.6400 3141.0321 3159.7991 3198.9902 3215.9791 3.7622 4.0955 3.2779 3.9961 2.9372 2.6208 2.7377 3.8072 2.4592 3.7302 2.1944 2.1617 3.5961 2.8281 2.5725 2.6557 2.4462 3.0294 4.4805 4.1170 6.0775 3.1400 1.9715 2.1143 1.8678 2.1574 1.2361 2.0302 1.3571 1.6354 1.2503 3.2661 2.0014 1.7437 2.3464 2.2239 1.3909 2.0747 4.0934 1.4316 1.9567 2.0830 2.2139 1.2127 2.1988 1.2748 1.7157 1.6179 1.2107 1.8994 1.4696 1.4470 1.5471 1.1990 1.5290 1.1141 1.9434 1.6875 1.5465 1.6007 1.3393 1.5275 1.3557 1.3610 1.3173 2.2069 1.9752 7.5594 1.4076 1.0913 2.0479 1.1061 1.1344 1.3596 1.1001 1.1072 2.1995 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