Gaussian 09 GINC-KIMIK2075 CBGUSER 000284107 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.19809999999984 0 1 AuxInfo=1/0/N:11,12,21,8,9,10,16,17,6,7,19,20,14,5,13,4,18,15,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:40OO1NC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4;s4;s5s6;s5s7;s5;s3;s3;;s10;s2s13s14;s13;s13;s1;s16s18;s17s18;s1;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30465.inp" -scrdir="/scratch/" chk=000284107.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 000284107 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 17 17 18 18 19 20 21 21 21 18 21 15 4 11 12 6 7 8 9 10 8 22 9 23 24 25 14 26 27 28 29 30 31 32 15 16 17 15 33 19 34 20 35 19 20 36 37 38 39 40 1.373 1.4489 1.2198 1.4189 1.4881 1.4881 1.4166 1.4181 1.407 1.4098 1.4611 1.3899 1.0874 1.3884 1.0877 1.0917 1.0918 1.345 1.1019 1.1048 1.1026 1.1015 1.1026 1.1049 1.1015 1.4911 1.3994 1.4117 1.481 1.0868 1.3974 1.0922 1.3867 1.0952 1.4017 1.4126 1.0837 1.0875 1.0936 1.0982 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 4 4 11 3 3 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 5 5 14 3 3 3 27 27 28 3 3 3 30 30 31 15 15 16 10 10 15 2 2 13 13 13 19 13 13 20 1 1 19 16 16 18 17 17 18 1 1 1 38 38 39 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 11 12 12 6 7 7 9 10 10 8 22 22 9 23 23 6 24 24 7 25 25 14 26 26 27 28 29 28 29 29 30 31 32 31 32 32 16 17 17 15 33 33 13 14 14 19 34 34 20 35 35 19 20 20 18 36 36 18 37 37 38 39 40 39 40 40 118.1376 117.1561 117.1654 111.9076 120.6931 120.6127 118.4135 118.2024 122.4359 119.3606 120.4272 120.4139 119.1547 120.4122 120.3699 119.2138 121.2776 119.4997 119.2206 121.2629 119.5284 119.2087 125.4692 115.4682 119.0616 109.6479 109.5255 113.5906 106.7851 108.5467 108.5138 109.5235 109.6572 113.5956 106.7748 108.5222 108.5352 122.3878 117.9712 119.6187 120.6733 122.597 116.7185 120.6183 121.8472 117.5285 120.8897 120.0805 119.0266 120.7288 118.8281 120.4427 125.5007 112.612 121.8873 118.3714 119.9929 121.6352 118.493 121.923 119.5828 110.3145 101.7213 110.3075 111.0142 112.0442 110.9843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 18 18 18 11 11 12 12 4 4 4 12 12 12 4 4 4 11 11 11 3 3 7 7 3 3 6 6 9 9 10 10 8 8 10 10 8 8 9 9 4 4 22 22 4 4 23 23 5 5 26 26 16 16 17 17 15 15 17 17 15 15 16 16 10 10 33 33 13 13 34 34 13 13 35 35 1 1 20 20 1 1 19 19 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 21 21 21 4 4 4 4 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 19 20 38 39 40 6 7 6 7 27 28 29 27 28 29 30 31 32 30 31 32 8 22 8 22 9 23 9 23 6 24 6 24 7 25 7 25 14 26 14 26 5 24 5 24 5 25 5 25 15 33 15 33 2 14 2 14 19 34 19 34 20 35 20 35 2 13 2 13 18 36 18 36 18 37 18 37 16 36 16 36 17 37 17 37 0.4334 -179.4914 -62.3035 179.8351 62.0111 24.4142 -161.7675 161.6844 -24.4973 -55.7316 -172.6007 65.8999 164.8614 47.9922 -73.5072 172.4563 55.5954 -66.0314 -48.1407 -165.0016 73.3716 173.1454 -6.1056 -0.8063 179.9427 -173.3895 5.8637 0.5672 179.8204 -0.0737 -179.536 179.5531 0.0908 -0.1692 179.8676 -179.8079 0.2289 12.271 -168.0964 -168.1063 11.5263 0.5693 -179.9669 179.8296 -0.7066 -0.0849 179.8784 -179.3467 0.6166 -179.4432 -0.6974 0.9362 179.682 -153.8722 27.0028 24.3999 -154.7251 179.0762 -0.2607 0.8316 -178.5052 -179.6024 0.1591 -1.2808 178.4807 15.9737 -164.9127 -162.8433 16.2702 0.0348 -179.7269 179.3785 -0.3831 0.837 -179.5755 -178.9207 0.6668 179.5969 -0.6456 -0.485 179.2725 179.9781 0.3807 0.0503 -179.5472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 240 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 10414 LenP2D= 32758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.46D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00119 0.00544 0.00698 0.00943 0.00997 0.01046 0.01572 0.01700 0.01759 0.01898 0.01926 0.01953 0.01980 0.02012 0.02028 0.02038 0.02049 0.02060 0.02070 0.02083 0.02093 0.02098 0.02106 0.02115 0.02129 0.02144 0.02169 0.02222 0.02804 0.04682 0.06961 0.06992 0.07135 0.07321 0.09993 0.10604 0.15348 0.15797 0.15872 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16009 0.16016 0.16038 0.16059 0.16142 0.16196 0.16449 0.16631 0.21994 0.21996 0.22050 0.22316 0.22948 0.23015 0.23391 0.23984 0.24296 0.24902 0.25003 0.25011 0.25069 0.26016 0.26388 0.29860 0.31761 0.33024 0.33201 0.33292 0.33399 0.33506 0.33532 0.33560 0.33635 0.33788 0.33902 0.34160 0.34244 0.34374 0.34397 0.34578 0.34616 0.34696 0.35035 0.35164 0.35194 0.35398 0.35794 0.36865 0.37732 0.39344 0.40421 0.40966 0.41158 0.42051 0.43229 0.43769 0.44546 0.45101 0.45718 0.46100 0.47176 0.47517 0.48546 0.52115 0.56407 0.80564 RFO step: Lambda=-2.11952310D-08. 1 2 0.00106013 0.00000053 0.00000032 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 2.64544 2.76959 2.42277 2.63556 2.77706 2.77749 2.71492 2.70890 2.69899 2.69663 2.75411 2.64501 2.06656 2.64886 2.06594 2.07113 2.07342 2.59991 2.08028 2.09517 2.08072 2.09503 2.08068 2.09506 2.09505 2.84267 2.68172 2.69480 2.79625 2.06866 2.66735 2.06816 2.64597 2.06887 2.67922 2.68440 2.06752 2.06768 2.09234 2.07810 2.09232 2.05509 2.09891 2.09542 2.08884 2.11521 2.11851 2.04947 2.03701 2.16379 2.08239 2.11201 2.09656 2.07462 2.10598 2.10085 2.07636 2.12780 2.08706 2.06833 2.13411 2.07151 2.07757 2.23756 2.03565 2.00998 1.95104 1.90962 1.95049 1.88243 1.88516 1.88259 1.91008 1.94948 1.94973 1.88386 1.88388 1.88447 2.16972 2.05473 2.05873 2.10356 2.10395 2.07566 2.08280 2.11460 2.08578 2.11990 2.10507 2.05820 2.11904 2.05012 2.11403 2.17506 2.01299 2.09514 2.08376 2.08544 2.11399 2.08980 2.12377 2.06961 1.94166 1.83445 1.94205 1.91523 1.91394 1.91504 -0.00035 3.14108 -1.06764 -3.13935 1.07214 -0.00007 -3.14099 -3.13924 0.00303 -1.05820 3.14099 1.05715 2.08098 -0.00301 -2.08686 3.14055 1.05546 -1.05736 0.00137 -2.08373 2.08664 -3.14145 -0.00059 -0.00050 3.14036 3.14084 -0.00033 -0.00011 -3.14128 0.00039 -3.14017 -3.14104 0.00159 -0.00101 3.14121 3.14042 -0.00054 0.00748 -3.13444 -3.13394 0.00732 0.00036 3.14093 -3.14051 0.00006 0.00089 -3.14134 -3.14112 -0.00016 -3.13802 -0.00105 0.00390 3.14087 -3.10220 0.04112 0.03462 -3.10524 3.13708 0.00043 0.00026 -3.13638 -3.13894 0.00132 -0.00181 3.13845 0.01521 -3.12815 -3.12184 0.01799 0.00137 -3.13985 3.13814 -0.00308 0.00169 -3.14015 -3.13853 0.00282 3.13992 -0.00205 -0.00150 3.13971 -3.14144 0.00040 0.00000 -3.14135 0.00001 0.00001 -0.00007 -0.00001 -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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 0.00004 0.00000 -0.00002 -0.00003 -0.00003 0.00001 0.00008 0.00001 -0.00001 -0.00006 -0.00002 0.00010 -0.00009 -0.00001 -0.00003 0.00005 -0.00002 0.00002 0.00003 -0.00004 -0.00001 0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00006 0.00000 -0.00005 0.00004 -0.00005 0.00001 0.00003 0.00003 -0.00006 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00011 -0.00002 0.00009 0.00007 0.00006 0.00028 0.00023 -0.00034 -0.00039 -0.00067 -0.00069 -0.00068 -0.00005 -0.00007 -0.00006 0.00087 0.00083 0.00080 0.00026 0.00022 0.00019 0.00021 0.00037 0.00026 0.00042 -0.00018 -0.00034 -0.00022 -0.00038 -0.00022 -0.00035 -0.00019 -0.00032 0.00025 0.00019 0.00022 0.00016 -0.00099 -0.00084 -0.00095 -0.00081 -0.00003 0.00010 -0.00019 -0.00006 -0.00003 0.00003 0.00012 0.00018 0.00012 -0.00020 -0.00003 -0.00034 0.00119 0.00124 0.00102 0.00107 -0.00011 0.00008 0.00006 0.00025 0.00005 0.00009 -0.00011 -0.00007 0.00048 0.00044 0.00079 0.00075 0.00004 0.00005 -0.00016 -0.00014 0.00006 0.00007 0.00002 0.00003 0.00002 0.00001 -0.00008 -0.00009 -0.00006 -0.00006 0.00003 0.00003 2.64542 2.76962 2.42263 2.63555 2.77702 2.77746 2.71488 2.70892 2.69897 2.69663 2.75415 2.64503 2.06657 2.64887 2.06593 2.07112 2.07342 2.59989 2.08027 2.09517 2.08072 2.09505 2.08068 2.09506 2.09507 2.84276 2.68171 2.69481 2.79634 2.06864 2.66737 2.06815 2.64595 2.06887 2.67923 2.68442 2.06753 2.06769 2.09235 2.07810 2.09233 2.05512 2.09881 2.09548 2.08889 2.11512 2.11858 2.04949 2.03702 2.16378 2.08238 2.11200 2.09656 2.07463 2.10597 2.10087 2.07635 2.12780 2.08707 2.06831 2.13409 2.07150 2.07759 2.23756 2.03561 2.01001 1.95107 1.90966 1.95049 1.88241 1.88513 1.88256 1.91009 1.94955 1.94973 1.88385 1.88382 1.88445 2.16982 2.05464 2.05872 2.10353 2.10400 2.07564 2.08281 2.11463 2.08574 2.11989 2.10512 2.05816 2.11905 2.05011 2.11402 2.17511 2.01299 2.09509 2.08380 2.08539 2.11400 2.08983 2.12380 2.06955 1.94166 1.83445 1.94205 1.91524 1.91393 1.91505 -0.00047 3.14106 -1.06755 -3.13928 1.07220 0.00022 -3.14075 -3.13957 0.00264 -1.05886 3.14030 1.05647 2.08093 -0.00308 -2.08692 3.14142 1.05629 -1.05655 0.00162 -2.08351 2.08683 -3.14124 -0.00022 -0.00025 3.14077 3.14066 -0.00066 -0.00033 3.14153 0.00017 -3.14052 -3.14122 0.00127 -0.00076 3.14140 3.14064 -0.00038 0.00649 -3.13529 -3.13489 0.00652 0.00033 3.14103 -3.14070 0.00000 0.00086 -3.14131 -3.14100 0.00002 -3.13790 -0.00125 0.00387 3.14052 -3.10101 0.04236 0.03564 -3.10417 3.13696 0.00052 0.00032 -3.13613 -3.13889 0.00141 -0.00192 3.13838 0.01569 -3.12771 -3.12104 0.01874 0.00140 -3.13980 3.13798 -0.00322 0.00175 -3.14009 -3.13850 0.00284 3.13994 -0.00204 -0.00159 3.13962 -3.14150 0.00033 0.00003 -3.14132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000008 0.004902 0.001060 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.951207e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 17 17 18 18 19 20 21 21 21 18 21 15 4 11 12 6 7 8 9 10 8 22 9 23 24 25 14 26 27 28 29 30 31 32 15 16 17 15 33 19 34 20 35 19 20 36 37 38 39 40 1.3999 1.4656 1.2821 1.3947 1.4696 1.4698 1.4367 1.4335 1.4282 1.427 1.4574 1.3997 1.0936 1.4017 1.0932 1.096 1.0972 1.3758 1.1008 1.1087 1.1011 1.1086 1.101 1.1087 1.1087 1.5043 1.4191 1.426 1.4797 1.0947 1.4115 1.0944 1.4002 1.0948 1.4178 1.4205 1.0941 1.0942 1.1072 1.0997 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 4 4 11 3 3 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 5 5 14 3 3 3 27 27 28 3 3 3 30 30 31 15 15 16 10 10 15 2 2 13 13 13 19 13 13 20 1 1 19 16 16 18 17 17 18 1 1 1 38 38 39 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 11 12 12 6 7 7 9 10 10 8 22 22 9 23 23 6 24 24 7 25 25 14 26 26 27 28 29 28 29 29 30 31 32 31 32 32 16 17 17 15 33 33 13 14 14 19 34 34 20 35 35 19 20 20 18 36 36 18 37 37 38 39 40 39 40 40 117.7478 120.2589 120.0589 119.682 121.1923 121.3817 117.4259 116.7119 123.9759 119.3121 121.0091 120.1238 118.867 120.6636 120.3699 118.9665 121.914 119.5795 118.5065 122.2754 118.6885 119.0361 128.2026 116.634 115.1634 111.7865 109.4134 111.7548 107.8554 108.0115 107.8644 109.4396 111.6967 111.7112 107.9373 107.9385 107.9723 124.3159 117.7273 117.9563 120.5253 120.5476 118.9267 119.3356 121.1578 119.5065 121.4615 120.6118 117.9261 121.4119 117.4632 121.1249 124.6216 115.3357 120.0427 119.3905 119.4868 121.1227 119.737 121.6829 118.5801 111.2492 105.1063 111.2714 109.7345 109.6609 109.7239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 18 18 18 11 11 12 12 4 4 4 12 12 12 4 4 4 11 11 11 3 3 7 7 3 3 6 6 9 9 10 10 8 8 10 10 8 8 9 9 4 4 22 22 4 4 23 23 5 5 26 26 16 16 17 17 15 15 17 17 15 15 16 16 10 10 33 33 13 13 34 34 13 13 35 35 1 1 20 20 1 1 19 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 4 4 4 4 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 19 20 38 39 40 6 7 6 7 27 28 29 27 28 29 30 31 32 30 31 32 8 22 8 22 9 23 9 23 6 24 6 24 7 25 7 25 14 26 14 26 5 24 5 24 5 25 5 25 15 33 15 33 2 14 2 14 19 34 19 34 20 35 20 35 2 13 2 13 18 36 18 36 18 37 18 37 16 36 16 36 17 37 17 -0.0203 179.9705 -61.1713 -179.8717 61.4289 -0.0038 -179.9655 -179.865 0.1734 -60.6302 179.9656 60.5701 119.2315 -0.1727 -119.5682 179.9404 60.4733 -60.5821 0.0784 -119.3887 119.5559 -179.992 -0.034 -0.0289 179.9292 179.957 -0.0188 -0.006 180.0181 0.0222 -179.9185 -179.9681 0.0913 -0.058 179.978 179.9327 -0.0312 0.4285 -179.5904 -179.5615 0.4196 0.0206 179.9619 -179.9379 0.0034 0.0509 -179.9854 -179.973 -0.0092 -179.7954 -0.0604 0.2232 179.9583 -177.743 2.3561 1.9837 -177.9172 179.7412 0.0248 0.0151 -179.7013 -179.8482 0.0757 -0.1038 179.8201 0.8712 -179.2298 -178.8681 1.0309 0.0784 -179.9003 179.8022 -0.1765 0.0968 -179.9175 -179.8243 0.1614 179.9042 -0.1174 -0.0862 179.8922 -179.9912 0.0227 0.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.19809999999984 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1.786982 0.000000 14.295314 9.217376 2.143584 2.818726 5.229968 4.178723 2.867940 5.175902 4.198294 6.574373 3.284498 1.108653 10.320366 7.754402 9.036651 10.554774 11.530010 12.943099 11.899479 12.769480 14.719436 4.674710 2.326728 6.182086 4.684683 6.813404 4.165961 3.347417 3.761872 1.786992 1.793525 0.000000 6.431323 3.371366 6.603234 5.293888 2.840748 4.220825 5.269117 2.860671 4.243394 2.149918 7.064061 7.758147 2.772482 1.094688 2.225954 2.675404 4.186101 5.096991 4.029232 5.157957 6.890689 4.670650 6.286485 2.222599 4.732999 3.085686 6.852370 8.162025 6.855334 8.674627 7.881771 7.887721 0.000000 4.641126 4.105589 8.379735 7.139953 4.836328 5.926503 7.241003 4.672075 6.240242 4.035871 8.640090 9.620796 2.189374 2.715303 2.840397 1.094421 3.441259 3.422517 2.153377 3.915824 4.935931 6.133569 8.272853 3.783560 6.690758 4.796534 8.307636 9.738169 8.340607 10.481087 9.769593 9.801298 2.000108 0.000000 4.559945 2.409302 10.759283 9.366874 6.478942 8.631136 8.787591 7.236050 7.416719 5.036383 11.506340 11.626864 2.161509 4.129359 2.655342 3.419141 1.094798 3.441562 3.919350 2.178039 5.865514 9.273455 9.527230 6.873438 7.193491 4.823151 11.374165 12.576001 11.360293 12.668773 11.550734 11.540008 4.698378 4.334791 0.000000 2.786983 5.844619 10.697863 9.515843 7.298713 8.231741 9.692691 7.057904 8.701615 6.443503 10.804947 11.993664 3.452220 5.082565 4.752868 2.170173 3.918870 2.193319 1.094087 3.457299 2.587928 8.278525 10.731779 6.087940 9.120223 7.096041 10.395224 11.886350 10.429012 12.806871 12.168464 12.201207 4.460813 2.462634 5.013214 0.000000 2.561163 4.857858 12.709665 11.343739 8.535476 10.406397 10.960233 9.018039 9.643242 7.170091 13.267124 13.719900 3.464457 6.009374 4.691546 3.915577 2.183353 2.168452 3.439541 1.094167 4.024001 10.864900 11.791736 8.415024 9.559549 7.173577 13.032954 14.362894 13.026461 14.715438 13.705495 13.702649 6.206698 5.009535 2.540777 4.350123 0.000000 2.133113 7.560377 12.910947 11.740930 9.500922 10.449295 11.908522 9.288908 10.888537 8.573048 12.972530 14.214747 5.204198 7.204638 6.644605 4.224943 5.121710 2.776779 2.876031 4.097295 1.107218 10.454662 12.938451 8.314840 11.251253 9.129132 12.601064 14.043031 12.501335 15.017844 14.444719 14.361804 6.673110 4.726632 6.133018 2.382017 4.521799 0.000000 2.048746 8.392938 14.368573 13.162647 10.799316 11.902718 13.246868 10.695798 12.158979 9.763790 14.482741 15.643922 6.131179 8.392287 7.632403 5.366458 5.710427 3.327436 3.962342 4.431517 1.099685 11.956757 14.253173 9.754244 12.435108 10.210444 14.059782 15.561168 14.081742 16.476982 15.789910 15.813410 7.978399 6.032204 6.608675 3.681961 4.485995 1.804856 0.000000 2.133382 7.552797 12.942380 11.768950 9.519002 10.487322 11.923659 9.323377 10.898289 8.583031 13.015656 14.237796 5.208265 7.220353 6.647682 4.229485 5.124275 2.778929 2.879567 4.099121 1.107209 10.503687 12.947994 8.360268 11.250601 9.127461 12.519919 14.085884 12.677891 15.044764 14.350147 14.492068 6.704852 4.730067 6.134519 2.384494 4.522625 1.810185 1.804732 0.000000 0.8827062 0.0839443 0.0767742 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= 232 232 232 232 232 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 10264 LenP2D= 32314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.09D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 230 230 231 231 231 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -900.942565809733 -900.987371913335 -0.044806103603 -901.145978286745 -0.158606373409 -898.974758554164 2.171219732581 -901.069487141043 -2.094728586878 -901.266912289975 -0.197425148932 -901.275347252700 -0.008434962726 -901.278670091666 -0.003322838966 -901.279195265119 -0.000525173452 -901.279218108854 -0.000022843736 -901.279219001849 -0.000000892995 -901.279237287747 -0.000018285898 -901.279241467610 -0.000004179863 -901.279240240824 0.000001226786 -901.279241707940 -0.000001467115 -901.279241729795 -0.000000021855 -901.279241730433 -0.000000000638 -901.279241730525 -0.000000000092 -901.279241730548 -0.000000000022 -901.279241730532 0.000000000016 -901.279241731 20 8.976394725192e+02 -4.991989559930e+03 1.746581138592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65774768e+00 2.20746700e+00 -3.20517486e-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 8 8 7 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 1 -0.011965390 0.001771808 0.001924678 -0.002446609 -0.080750425 0.010398163 0.010554803 -0.003134417 0.019127739 0.013792415 0.007420213 -0.011108922 -0.012754458 -0.009954428 0.000282370 -0.001707401 0.005516342 0.002480769 0.006675591 -0.002233325 -0.001374076 -0.002999311 0.007696418 0.002807216 -0.000089471 -0.006634514 0.000176382 0.026146418 -0.008426934 -0.003477183 -0.004166367 0.004510951 -0.013121190 -0.003593692 0.003143796 -0.013807139 0.006014651 -0.005449244 0.003082755 -0.022239395 0.005297868 0.002085290 0.003829749 0.067503789 -0.008213765 0.007879778 0.006083026 -0.001939102 -0.001011427 -0.010283749 0.004880062 -0.005897962 -0.007628184 0.005793735 -0.000924181 0.003550657 -0.002649903 0.003162889 -0.001708797 -0.000410266 -0.011884184 -0.004345188 0.005172145 -0.000637869 0.002640632 0.001623464 0.001344678 -0.002387519 -0.000625230 -0.001035278 0.001726216 0.001490380 -0.001237112 -0.003115197 -0.000623532 -0.004325585 0.001624440 -0.000619803 0.002844950 -0.000051352 0.000752799 0.000630289 -0.001476113 -0.000810846 -0.000455765 -0.002709023 0.005832148 -0.000638192 0.001613392 0.000456285 0.002212590 0.001417330 0.001378312 -0.000635369 -0.002493605 0.005902287 0.001934029 0.005889208 -0.001019910 0.001776817 0.000507684 -0.001158719 0.001615669 0.000064042 -0.000477427 -0.000834603 0.005919628 -0.003540391 -0.003997451 0.000192538 0.001099446 0.003865547 0.008280870 0.000464568 -0.000571715 0.007205572 -0.003959018 0.001767924 0.003205591 -0.008274572 0.080750425 0.011414838 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -901.296913708288 -901.296980596022 -0.000066887735 -901.296981570093 -0.000000974071 -901.297163468653 -0.000181898560 -901.297164810540 -0.000001341887 -901.297158132649 0.000006677891 -901.297166933387 -0.000008800739 -901.297167203523 -0.000000270136 -901.297167204663 -0.000000001140 -901.297167204894 -0.000000000231 -901.297167204915 -0.000000000020 -901.297167205 11 8.967276741942e+02 -4.952769313392e+03 1.727566741108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.796631 -18.717060 -14.037964 -9.967584 -9.960182 -9.955643 -9.953545 -9.941958 -9.941269 -9.911166 -9.908609 -9.907879 -9.907443 -9.906843 -9.906524 -9.903940 -9.903922 -9.903274 -9.900339 -9.898606 -9.889256 -0.972153 -0.909301 -0.880575 -0.775490 -0.774230 -0.716603 -0.693810 -0.688191 -0.676475 -0.670935 -0.666072 -0.640036 -0.613892 -0.567593 -0.553717 -0.551484 -0.534034 -0.511204 -0.487186 -0.480688 -0.467486 -0.449216 -0.435376 -0.428013 -0.426800 -0.415613 -0.408938 -0.404112 -0.395100 -0.386052 -0.380722 -0.379803 -0.376722 -0.371124 -0.365791 -0.351342 -0.348041 -0.346350 -0.339337 -0.335819 -0.321610 -0.319348 -0.314276 -0.301748 -0.291146 -0.280577 -0.278186 -0.267130 -0.229171 -0.227013 -0.219142 -0.194011 -0.177632 -0.167589 -0.090128 -0.043126 -0.037059 -0.031856 0.010392 0.041673 0.054436 0.058523 0.071004 0.080227 0.085429 0.088637 0.092442 0.112709 0.113912 0.124035 0.128085 0.129415 0.130979 0.131503 0.147199 0.151202 0.158203 0.161106 0.166066 0.168709 0.173601 0.177332 0.183283 0.186817 0.200124 0.205051 0.206484 0.208638 0.223740 0.229119 0.229214 0.234969 0.243732 0.258161 0.266898 0.267996 0.282709 0.283363 0.285012 0.291612 0.293703 0.303106 0.311412 0.313082 0.313689 0.315111 0.324840 0.332735 0.339608 0.339918 0.340856 0.344018 0.346589 0.352458 0.364376 0.369744 0.372495 0.375002 0.380398 0.389767 0.395450 0.397122 0.406343 0.408257 0.411999 0.417480 0.419658 0.427349 0.432549 0.433612 0.436803 0.441597 0.444176 0.453486 0.484134 0.486424 0.490410 0.501918 0.508430 0.515083 0.526224 0.532136 0.547350 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1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13234 0.85935 0.94635 0.90041 1.09173 1.03461 1.30185 0.30748 0.20918 0.47503 1.13252 0.85919 0.97208 0.86794 1.33562 1.04068 0.99036 0.47338 0.22428 0.37369 1.15908 0.83122 0.80875 0.70162 0.94267 0.93385 1.21673 0.07384 0.04582 0.43456 1.17442 0.81406 0.76695 0.33070 0.84595 0.93273 0.78360 -0.09294 -0.14835 0.19192 1.17432 0.81396 0.75239 0.41883 0.91209 0.90769 0.80015 -0.13832 -0.37495 0.21652 1.17431 0.81405 0.74487 0.54407 0.90664 0.92704 0.80078 0.00916 0.15318 0.28399 1.17430 0.81407 0.74319 0.55286 0.93679 0.89642 0.80483 0.10513 0.06019 0.28346 1.17439 0.81394 0.75054 0.57847 0.93419 0.92591 0.74670 0.13942 0.10136 0.23755 1.17441 0.81395 0.75260 0.57703 0.92259 0.93877 0.73997 0.08672 0.16912 0.24417 1.17444 0.81385 0.75839 0.57217 0.92606 0.96155 0.70144 -0.01353 0.18491 0.21487 1.17426 0.81439 0.73363 0.70656 0.95348 0.78002 0.95302 0.22867 0.08773 0.21512 1.17426 0.81439 0.73370 0.70679 0.83410 0.89842 0.95380 0.14376 0.17000 0.21594 1.17436 0.81384 0.75112 0.47866 0.90879 0.90687 0.78977 -0.09614 -0.25753 0.23074 1.17433 0.81392 0.74586 0.54843 0.91084 0.92414 0.79346 0.02799 0.10447 0.28214 1.17458 0.81375 0.78457 0.36739 0.93332 0.85488 0.69342 0.04546 0.05434 0.19023 1.17439 0.81393 0.75103 0.57622 0.93210 0.92531 0.74740 0.12023 0.06516 0.23779 1.17441 0.81400 0.75519 0.55807 0.91217 0.96438 0.72656 0.03033 0.18936 0.21867 1.17450 0.81399 0.77912 0.32164 0.78948 0.93373 0.79620 -0.00452 -0.12067 0.19653 1.17430 0.81407 0.74324 0.53667 0.90204 0.93091 0.80761 0.01548 0.16363 0.28859 1.17434 0.81407 0.74796 0.56009 0.94850 0.89816 0.78274 0.13035 0.05698 0.24803 1.17435 0.81432 0.74858 0.68751 0.97381 0.69894 0.96265 0.23098 0.06069 0.18546 0.51802 0.24549 0.51779 0.24330 0.51788 0.26012 0.51554 0.25010 0.50955 0.21979 0.51059 0.25178 0.51316 0.26721 0.51061 0.25158 0.51320 0.26803 0.51043 0.25080 0.51044 0.25080 0.52008 0.27912 0.51883 0.26565 0.50897 0.20809 0.51582 0.24632 0.51142 0.23684 0.51163 0.26575 0.51287 0.24020 0.51162 0.26563 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 O O N 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 H -0.258329 -0.269744 -0.148142 0.400954 0.517331 -0.358086 -0.371229 -0.402457 -0.419326 -0.294142 -0.646870 -0.645159 0.299524 -0.325581 0.088062 -0.343572 -0.343148 0.320005 -0.376549 -0.361217 -0.537274 0.236493 0.238909 0.222001 0.234366 0.270664 0.237631 0.219633 0.237809 0.218769 0.238766 0.238759 0.200794 0.215517 0.282936 0.237860 0.251742 0.222619 0.246927 0.222753 0.00000 2.21574941e+00 2.57379700e+00 -1.78038737e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6319 6.5419 -0.4525 8.6441 -68.7020 -114.0062 -131.4722 -11.5048 1.7265 -1.2431 36.0248 -9.2794 -26.7454 -11.5048 1.7265 -1.2431 268.0539 25.3512 -8.3046 -17.9979 125.3501 -10.0979 -14.4580 -9.5867 -6.2894 4.7663 -12610.0751 -1606.4310 -171.1925 -214.5465 -10.7303 -89.8072 47.4495 -81.0566 52.7663 -2284.3716 -2812.4522 -308.4551 -41.7973 -9.9221 8.0893 0 -901.2971672 9.754E-9 1.267E-5 26.7835468,-6.8989912,-19.8845556,-8.5535082,1.2836037,-0.9242467 C01 [X(C18H19N1O2)] 2.2157494 2.573797 -0.1780387 @ -0.000003156 -0.000007622 -0.000001886 -0.000001965 0.000070542 -0.000005403 -0.000008068 -0.000002864 -0.000014483 -0.000000374 0.000009819 0.000009300 0.000005136 -0.000002687 -0.000000895 0.000020048 -0.000002088 0.000009284 0.000002842 0.000001766 0.000007357 -0.000006343 -0.000005023 -0.000001268 -0.000002157 -0.000002533 -0.000001435 -0.000004665 -0.000001349 -0.000002884 -0.000007215 -0.000013794 -0.000001537 -0.000007441 0.000010179 -0.000006613 -0.000005895 0.000021614 0.000001277 0.000019706 0.000016937 0.000001928 0.000000597 -0.000096582 -0.000000833 -0.000000956 0.000003032 0.000001618 -0.000000610 -0.000002603 -0.000008660 -0.000011794 0.000004688 0.000006785 0.000005273 -0.000009439 0.000000228 0.000020773 -0.000002264 -0.000001098 -0.000012640 0.000003989 0.000004743 -0.000002177 0.000002823 -0.000007795 -0.000006024 -0.000002068 -0.000014127 0.000003087 0.000000595 -0.000003394 -0.000000555 0.000000333 -0.000004473 -0.000001236 0.000000746 -0.000006799 0.000004607 0.000001027 0.000008431 0.000000657 0.000004097 0.000003634 -0.000002583 0.000002722 0.000005889 0.000001108 -0.000001567 0.000003782 0.000004760 0.000001751 0.000002395 0.000003166 -0.000004723 0.000001240 -0.000002350 -0.000008628 0.000006421 -0.000007851 0.000000608 -0.000001218 -0.000001229 0.000001862 -0.000001711 0.000004421 0.000000357 0.000003862 -0.000005928 0.000001501 -0.000001664 0.000002823 0.000001322 0.000004170 0.000001970 -0.000000253 0.000003466 0.000002237 0.000003778 0.000002368 262.19809999999984 AuxInfo=1/0/N:11,12,21,8,9,10,16,17,6,7,19,20,14,5,13,4,18,15,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:40OO1NC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4;s4;s5s6;s5s7;s5;s3;s3;;s10;s2s13s14;s13;s13;s1;s16s18;s17s18;s1;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000284107 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:11,12,21,8,9,10,16,17,6,7,19,20,14,5,13,4,18,15,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:40OO1NC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4;s4;s5s6;s5s7;s5;s3;s3;;s10;s2s13s14;s13;s13;s1;s16s18;s17s18;s1;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31978.inp" -scrdir="/scratch/" chk=000284107-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 000284107 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 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 (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| 0.000100 0.000024 0.083753 0.027355 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.180488e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1427.1776819688 248 580 248 75 75 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 40 40 40 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 0 262.19809999999984 AuxInfo=1/0/N:11,12,21,8,9,10,16,17,6,7,19,20,14,5,13,4,18,15,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:40OO1NC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4;s4;s5s6;s5s7;s5;s3;s3;;s10;s2s13s14;s13;s13;s1;s16s18;s17s18;s1;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.406081 0.000000 12.994872 8.572222 0.000000 11.717005 7.179849 1.394677 0.000000 9.168604 4.295537 4.289586 2.894915 0.000000 10.554510 6.637523 2.466706 1.436675 2.472365 0.000000 11.643722 6.465740 2.466208 1.433487 2.477369 2.452774 0.000000 9.259235 5.293814 3.744308 2.468817 1.428241 1.399680 2.818960 0.000000 10.470747 5.074340 3.742471 2.463578 1.426997 2.810952 1.401718 2.430732 0.000000 8.014949 2.843269 5.746065 4.351451 1.457414 3.826270 3.791839 2.547635 2.489318 0.000000 13.277137 9.458500 1.469558 2.484010 5.185410 2.879555 3.810477 4.279180 4.947210 6.618684 0.000000 14.187789 9.332890 1.469783 2.481714 5.186673 3.810615 2.877755 4.950301 4.279464 6.596762 2.541455 0.000000 4.244772 2.407552 9.250022 7.890528 5.125709 6.945836 7.586173 5.555075 6.327238 3.839816 9.812681 10.290782 0.000000 6.669925 2.407566 6.713273 5.338186 2.548927 4.505532 5.016885 3.108169 3.801182 1.375812 7.383887 7.716597 2.577792 0.000000 5.744964 1.282077 8.130181 6.742577 3.876731 5.976911 6.271778 4.582773 4.953596 2.480010 8.852091 9.059539 1.504279 1.479711 0.000000 3.757281 3.720234 9.251516 7.962031 5.447517 6.828232 7.912321 5.510083 6.793560 4.410978 9.606038 10.430931 1.419107 3.035724 2.585275 0.000000 3.677217 2.799916 10.571850 9.196102 6.364366 8.317583 8.778965 6.920016 7.459998 4.987826 11.193166 11.550981 1.426025 3.858847 2.508488 2.438197 0.000000 1.399906 5.065611 11.690442 10.390743 7.793465 9.270215 10.270492 7.946954 9.081319 6.619145 12.039646 12.851772 2.848067 5.280552 4.350654 2.442674 2.439583 0.000000 2.495022 4.876288 10.528469 9.273769 6.838491 8.078032 9.292498 6.807456 8.197504 5.822292 10.783826 11.752291 2.469233 4.447067 3.874039 1.411502 2.824871 1.417781 0.000000 2.383180 4.199910 11.705874 10.351924 7.585410 9.372328 10.036757 7.992192 8.752101 6.264263 12.221857 12.755283 2.464829 5.040330 3.812895 2.821667 1.400187 1.420522 2.458572 0.000000 1.465605 7.476137 13.269250 12.063681 9.717733 10.803564 12.158947 9.597241 11.085744 8.709518 13.391966 14.544826 5.153598 7.335091 6.642850 4.301209 4.891270 2.453203 2.890720 3.728026 0.000000 10.763023 7.430703 2.719086 2.199302 3.450477 1.093575 3.452646 2.152428 3.904329 4.698072 2.527390 4.183011 7.442973 5.163287 6.640967 7.124038 8.851682 9.545260 8.268984 9.800752 10.865357 0.000000 12.604251 7.150830 2.723735 2.198802 3.454239 3.454429 1.093248 3.911951 2.155065 4.644302 4.187461 2.531001 8.480868 5.941451 7.105228 8.898855 9.609156 11.219837 10.292165 10.906906 13.170867 4.375203 0.000000 8.418123 5.211611 4.615095 3.450608 2.187802 2.150483 3.914828 1.095994 3.432070 2.795421 4.891738 5.916550 4.994784 2.834123 4.281324 4.717178 6.407786 7.154686 5.935124 7.353667 8.654983 2.450713 5.007895 0.000000 10.645252 4.788433 4.622352 3.451145 2.177936 3.908151 2.159076 3.427510 1.097205 2.684968 5.921116 4.904296 6.416251 4.060033 4.949743 7.092959 7.397161 9.245458 8.503582 8.750437 11.387717 5.001531 2.463716 4.344780 0.000000 8.351805 2.435065 6.288706 4.919119 2.185025 4.657334 4.063018 3.501342 2.662282 1.100835 7.318194 6.940203 4.107136 2.095869 2.610339 4.966911 5.015626 6.954787 6.351571 6.379519 9.194902 5.614550 4.715822 3.877217 2.386428 0.000000 12.923355 9.411825 2.144365 2.823273 5.230105 2.872814 4.180047 4.199755 5.173665 6.608702 1.108718 3.283392 9.602363 7.258652 8.728115 9.304341 11.000441 11.719291 10.432094 11.973664 12.975871 2.328093 4.679722 4.673698 6.185928 7.379184 0.000000 14.373981 10.491859 2.108932 3.387435 6.201453 3.964186 4.575098 5.362805 5.824547 7.648695 1.101069 2.574418 10.906101 8.460592 9.923011 10.706847 12.281728 13.139922 11.880161 13.319944 14.472577 3.615649 4.735871 5.992807 6.730013 8.295736 1.786121 0.000000 12.936266 9.405499 2.143917 2.822350 5.228685 2.871551 4.178896 4.198427 5.172105 6.607450 1.108644 3.285047 9.606919 7.259615 8.727551 9.324562 10.995730 11.730858 10.454749 11.972890 13.000020 2.326320 4.678719 4.672105 6.184288 7.376157 1.794015 1.786164 0.000000 15.086086 10.397251 2.109442 3.386295 6.202529 4.576090 3.962555 5.827223 5.362896 7.632968 2.574994 1.101047 11.269727 8.706191 10.078956 11.335814 12.556647 13.770037 12.627145 13.733103 15.377544 4.732020 3.619011 6.723483 6.005337 8.018857 3.346470 2.131371 3.348791 0.000000 14.279886 9.221239 2.143408 2.817777 5.228804 4.176739 2.868613 5.173914 4.198569 6.572983 3.283328 1.108655 10.312833 7.750431 9.034208 10.533325 11.531306 12.928973 11.875847 12.766812 14.694191 4.672602 2.329661 6.179910 4.685794 6.814479 3.758190 3.347364 4.166010 1.786982 0.000000 14.295314 9.217376 2.143584 2.818726 5.229968 4.178724 2.867939 5.175902 4.198293 6.574373 3.284499 1.108654 10.320366 7.754401 9.036650 10.554774 11.530009 12.943099 11.899479 12.769480 14.719436 4.674709 2.326728 6.182086 4.684682 6.813404 4.165962 3.347418 3.761872 1.786993 1.793525 0.000000 6.431323 3.371366 6.603233 5.293887 2.840748 4.220825 5.269117 2.860671 4.243394 2.149917 7.064061 7.758147 2.772482 1.094688 2.225954 2.675404 4.186100 5.096991 4.029232 5.157957 6.890689 4.670649 6.286484 2.222599 4.732999 3.085686 6.852370 8.162024 6.855334 8.674627 7.881771 7.887721 0.000000 4.641126 4.105590 8.379735 7.139953 4.836328 5.926503 7.241004 4.672076 6.240243 4.035872 8.640091 9.620797 2.189374 2.715303 2.840397 1.094421 3.441259 3.422516 2.153377 3.915824 4.935930 6.133569 8.272853 3.783561 6.690758 4.796534 8.307636 9.738169 8.340608 10.481088 9.769594 9.801298 2.000109 0.000000 4.559945 2.409302 10.759283 9.366874 6.478943 8.631136 8.787592 7.236050 7.416720 5.036384 11.506340 11.626864 2.161509 4.129359 2.655343 3.419141 1.094798 3.441562 3.919350 2.178039 5.865514 9.273455 9.527230 6.873439 7.193492 4.823151 11.374165 12.576001 11.360293 12.668773 11.550734 11.540008 4.698379 4.334792 0.000000 2.786984 5.844619 10.697862 9.515843 7.298713 8.231740 9.692691 7.057904 8.701615 6.443502 10.804947 11.993663 3.452221 5.082565 4.752869 2.170173 3.918871 2.193320 1.094087 3.457299 2.587929 8.278524 10.731778 6.087939 9.120223 7.096041 10.395223 11.886349 10.429011 12.806871 12.168464 12.201206 4.460813 2.462634 5.013215 0.000000 2.561162 4.857858 12.709665 11.343739 8.535476 10.406396 10.960233 9.018038 9.643242 7.170091 13.267123 13.719900 3.464457 6.009374 4.691547 3.915577 2.183352 2.168452 3.439541 1.094166 4.024001 10.864899 11.791735 8.415023 9.559549 7.173577 13.032953 14.362894 13.026460 14.715438 13.705495 13.702648 6.206698 5.009534 2.540777 4.350123 0.000000 2.133113 7.560377 12.910947 11.740930 9.500922 10.449295 11.908523 9.288909 10.888538 8.573048 12.972530 14.214747 5.204198 7.204638 6.644606 4.224944 5.121710 2.776779 2.876031 4.097295 1.107218 10.454662 12.938451 8.314840 11.251253 9.129132 12.601064 14.043031 12.501335 15.017844 14.444719 14.361804 6.673110 4.726632 6.133018 2.382018 4.521798 0.000000 2.048746 8.392939 14.368573 13.162647 10.799316 11.902718 13.246869 10.695798 12.158979 9.763790 14.482741 15.643922 6.131179 8.392286 7.632403 5.366458 5.710427 3.327436 3.962342 4.431517 1.099685 11.956757 14.253172 9.754244 12.435107 10.210444 14.059782 15.561168 14.081742 16.476982 15.789910 15.813410 7.978400 6.032204 6.608675 3.681961 4.485995 1.804856 0.000000 2.133382 7.552797 12.942379 11.768950 9.519002 10.487322 11.923659 9.323377 10.898289 8.583031 13.015656 14.237795 5.208265 7.220353 6.647683 4.229485 5.124274 2.778929 2.879566 4.099121 1.107210 10.503686 12.947993 8.360267 11.250601 9.127461 12.519919 14.085883 12.677890 15.044764 14.350147 14.492068 6.704852 4.730066 6.134519 2.384494 4.522625 1.810186 1.804732 0.000000 C18H19NO2 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 0 262.19809999999984 AuxInfo=1/0/N:11,12,21,8,9,10,16,17,6,7,19,20,14,5,13,4,18,15,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:40OO1NC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4;s4;s5s6;s5s7;s5;s3;s3;;s10;s2s13s14;s13;s13;s1;s16s18;s17s18;s1;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8827061 0.0839443 0.0767742 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= 13530 NPrTT= 69133 LenC2= 10264 LenP2D= 32314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.09D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 230 231 231 231 231 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -900.963592462300 -900.591621877874 0.371970584426 -900.808774621649 -0.217152743775 -901.094002942555 -0.285228320906 -901.251539323551 -0.157536380995 -901.290786711016 -0.039247387465 -901.294418070951 -0.003631359935 -901.296725095952 -0.002307025001 -901.296897468409 -0.000172372458 -901.296935705125 -0.000038236716 -901.296937425307 -0.000001720181 -901.297171147459 -0.000233722152 -901.297170090223 0.000001057236 -901.297171569923 -0.000001479700 -901.297171568471 0.000000001452 -901.297171620568 -0.000000052097 -901.297171627205 -0.000000006637 -901.297171627694 -0.000000000489 -901.297171627759 -0.000000000065 -901.297171627751 0.000000000009 -901.297171628 20 8.967276680665e+02 -4.952769220605e+03 1.727566698942e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 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= 30876 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410089. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 2.28D+03 4.13D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 5.11D+02 4.98D+00. 120 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.95D+00 1.78D-01. 120 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 9.42D-04 2.92D-03. 83 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.13D-07 2.75D-05. 14 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 8.82D-12 1.98D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 2.42D-15 4.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.18D-14 Solved reduced A of dimension 579 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 543.422 -11.818 222.331 -0.825 0.089 96.579 994.844 -66.409 492.712 -2.821 0.325 147.120 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2835.500S 2018-03-30T07:02:32.000+02:00 -18.79663 -18.71706 -14.03797 -9.96758 -9.96018 -9.95564 -9.95354 -9.94196 -9.94127 -9.91116 -9.90861 -9.90788 -9.90744 -9.90684 -9.90652 -9.90394 -9.90392 -9.90327 -9.90033 -9.89860 -9.88926 -0.97215 -0.90930 -0.88058 -0.77549 -0.77423 -0.71660 -0.69381 -0.68819 -0.67647 -0.67094 -0.66607 -0.64004 -0.61389 -0.56759 -0.55372 -0.55148 -0.53403 -0.51120 -0.48719 -0.48069 -0.46749 -0.44922 -0.43538 -0.42801 -0.42680 -0.41561 -0.40894 -0.40411 -0.39510 -0.38605 -0.38072 -0.37980 -0.37672 -0.37112 -0.36579 -0.35134 -0.34804 -0.34635 -0.33934 -0.33582 -0.32161 -0.31935 -0.31428 -0.30175 -0.29115 -0.28058 -0.27819 -0.26713 -0.22917 -0.22701 -0.21914 -0.19401 -0.17763 -0.16759 -0.09013 -0.04313 -0.03706 -0.03186 0.01039 0.04167 0.05443 0.05852 0.07100 0.08023 0.08543 0.08863 0.09244 0.11271 0.11391 0.12403 0.12808 0.12941 0.13097 0.13150 0.14720 0.15120 0.15820 0.16110 0.16606 0.16871 0.17360 0.17733 0.18328 0.18682 0.20013 0.20505 0.20648 0.20864 0.22374 0.22911 0.22921 0.23497 0.24373 0.25816 0.26690 0.26800 0.28272 0.28337 0.28502 0.29161 0.29370 0.30312 0.31142 0.31308 0.31369 0.31511 0.32483 0.33273 0.33961 0.33992 0.34086 0.34401 0.34659 0.35246 0.36437 0.36974 0.37250 0.37500 0.38040 0.38977 0.39547 0.39711 0.40636 0.40825 0.41201 0.41749 0.41964 0.42734 0.43255 0.43360 0.43681 0.44160 0.44418 0.45348 0.48412 0.48642 0.49038 0.50191 0.50843 0.51509 0.52623 0.53213 0.54735 0.56431 0.57309 0.60060 0.60350 0.62064 0.62854 0.64109 0.65630 0.66527 0.67151 0.69479 0.71385 0.72351 0.74262 0.75495 0.76990 0.77372 0.77577 0.80542 0.82403 0.83396 0.85325 0.88737 0.90044 0.90654 0.92027 0.92853 0.94208 0.96660 0.97123 0.99024 1.00679 1.01267 1.03597 1.03995 1.04267 1.04355 1.04390 1.05150 1.07737 1.08858 1.09166 1.09612 1.11048 1.12481 1.13101 1.13987 1.15451 1.18933 1.21166 1.23246 1.26705 1.29416 1.30282 1.33942 1.37060 1.40459 1.46259 1.47352 1.51536 1.56144 1.69909 1.78073 22.26369 22.39927 22.50205 22.50982 22.51437 22.53418 22.55809 22.57362 22.57607 22.58580 22.61243 22.66045 22.71833 22.72680 22.75290 22.77532 22.79259 22.81030 31.53823 41.55318 41.58164 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 O O N 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 H -0.258317 -0.269740 -0.148131 0.400937 0.517339 -0.358081 -0.371248 -0.402461 -0.419333 -0.294141 -0.646855 -0.645191 0.299583 -0.325573 0.088074 -0.343635 -0.343195 0.319961 -0.376484 -0.361295 -0.537277 0.236500 0.238913 0.222003 0.234369 0.270663 0.237639 0.219628 0.237797 0.218775 0.238784 0.238761 0.200787 0.215533 0.282961 0.237876 0.251761 0.222626 0.246926 0.222757 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 O O N C C C C C C C C C C C C C C C C C C -0.258317 -0.269740 -0.148131 0.400937 0.517339 -0.121581 -0.132334 -0.180458 -0.184963 -0.023478 0.048209 0.051129 0.299583 -0.124786 0.088074 -0.128102 -0.060234 0.319961 -0.138607 -0.109534 0.155031 0.00000 -2.19127267e+00 2.60070281e+00 1.91282555e-02 5.43421521e+02 -1.18183671e+01 2.22330852e+02 -8.24770113e-01 8.87645801e-02 9.65788991e+01 -3.7830 -0.0004 0.0006 0.0006 3.2912 7.1869 17.2234 26.1475 34.9244 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6719 26.0309 34.8817 53.6283 72.4316 78.8848 111.6273 116.8629 125.7378 142.1863 168.9257 176.6373 197.8840 209.4319 227.3035 257.0325 259.9325 291.0900 312.7299 362.1567 381.4350 413.3940 415.9200 424.8024 465.8570 467.2566 502.9220 513.8725 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