Gaussian 09 GINC-KIMIK2063 CBGUSER 000210785 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.20939999999985 0 1 AuxInfo=1/0/N:20,16,17,18,13,14,15,21,11,12,8,9,10,19,4,7,5,6,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.2/rA:38ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s4;s5;s5;s6;s7;s7;s8;s9;s10;s13s14;s11;s12;s2;s17s18;s15s19;s4;s4;s8;s9;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21605.inp" -scrdir="/scratch/" chk=000210785.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 000210785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 3 26 6 19 4 5 6 7 22 23 8 9 10 11 12 13 24 14 25 15 27 17 28 18 29 16 30 16 31 21 32 33 20 34 20 35 21 36 37 38 1.433 0.9927 1.3601 1.3572 1.5497 1.5258 1.5374 1.5025 1.1082 1.1133 1.4029 1.4015 1.4067 1.4033 1.4038 1.3971 1.094 1.3979 1.089 1.3972 1.0878 1.3975 1.0876 1.3968 1.09 1.3984 1.0888 1.3984 1.0884 1.3979 1.09 1.0883 1.3984 1.0885 1.3988 1.0888 1.4044 1.0964 1.0875 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 1 1 1 4 4 5 3 3 3 7 7 22 3 3 8 2 2 3 4 4 11 5 5 13 5 5 14 6 6 15 7 7 17 7 7 18 8 8 16 9 9 16 10 10 21 13 13 14 11 11 20 12 12 20 2 2 21 17 17 18 15 15 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 26 19 4 5 6 5 6 6 7 22 23 22 23 23 8 9 9 3 10 10 11 12 12 13 24 24 14 25 25 15 27 27 17 28 28 18 29 29 16 30 30 16 31 31 21 32 32 14 33 33 20 34 34 20 35 35 21 36 36 18 37 37 19 38 38 110.891 118.4603 108.1532 104.0011 111.3613 112.7896 110.1879 110.2014 113.1287 109.9602 107.5018 110.5585 109.8006 105.5705 118.6373 121.7412 119.6188 116.0762 122.2056 121.7086 120.3803 119.9901 119.6276 120.1751 119.203 120.6166 120.0442 120.5805 119.3742 118.6845 120.7156 120.5944 120.0183 120.1394 119.841 120.0807 119.7588 120.1599 120.1014 119.821 120.0776 120.2277 119.8078 119.9642 119.5813 120.1473 120.2713 119.8323 120.0903 120.0772 120.2682 119.8042 119.9275 120.2174 119.8239 119.9587 122.6247 115.8724 121.5028 119.7872 120.1192 120.0935 118.4434 120.9856 120.5709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 26 26 26 19 19 6 6 1 1 1 5 5 5 6 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 22 22 23 23 3 3 9 9 3 3 8 8 2 2 3 3 4 4 12 12 4 4 11 11 5 5 24 24 5 5 25 25 6 6 27 27 7 7 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 34 34 12 12 35 35 2 2 36 36 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 6 6 19 19 4 4 4 4 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 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 21 21 21 21 20 20 20 20 20 20 20 20 21 21 21 21 4 5 6 3 10 21 36 7 22 23 7 22 23 7 22 23 8 9 8 9 8 9 2 10 2 10 2 10 11 12 11 12 11 12 13 24 13 24 14 25 14 25 15 27 15 27 17 28 17 28 18 29 18 29 16 30 16 30 16 31 16 31 21 32 21 32 20 34 20 34 20 35 20 35 14 33 14 33 13 33 13 33 19 38 19 38 18 37 18 37 17 37 17 37 15 38 15 38 80.2338 -159.6421 -40.9782 178.9421 0.0522 -0.072 -179.9993 -63.9537 171.8946 57.4405 -178.4057 57.4426 -57.0116 57.9826 -66.1691 179.3767 30.5867 -150.0171 147.5264 -33.0774 -88.8694 90.5268 18.1062 -162.9978 -101.9102 76.9858 132.9869 -48.1172 -97.5378 82.9736 26.2864 -153.2022 142.3729 -37.1157 179.3037 -1.5313 -0.1056 179.0594 -179.1561 1.2275 0.2343 -179.3821 -0.0801 -179.225 -178.9081 1.947 -179.2744 1.1485 0.216 -179.3611 179.3389 -0.9546 -0.1536 179.5529 -0.1199 179.7929 -179.273 0.6398 -0.1384 -179.9428 179.4826 -0.3217 0.1252 -179.7681 179.2712 -0.6222 -0.0756 -179.9985 179.5028 -0.4201 -0.0498 179.925 -179.7552 0.2196 0.2166 -179.9367 -179.696 0.1508 -0.0875 -179.9343 179.7165 -0.1303 -0.1431 179.9571 179.7501 -0.1496 -0.1282 179.9737 179.7946 -0.1035 0.191 -179.9109 -179.7838 0.1144 0.1186 -179.9812 -179.9582 -0.058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66195 LenC2= 11659 LenP2D= 37899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.89D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00359 0.00471 0.00616 0.01312 0.01432 0.01523 0.01920 0.02043 0.02053 0.02062 0.02064 0.02079 0.02090 0.02092 0.02095 0.02101 0.02107 0.02107 0.02108 0.02111 0.02113 0.02113 0.02115 0.02119 0.02119 0.02120 0.02138 0.02186 0.02195 0.02375 0.04385 0.05095 0.05900 0.07569 0.08035 0.09584 0.13005 0.15375 0.15843 0.15942 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16013 0.16019 0.16040 0.16777 0.19376 0.19512 0.21888 0.21968 0.22002 0.22015 0.22027 0.22390 0.23233 0.23435 0.23983 0.24495 0.24572 0.25218 0.26840 0.28639 0.31069 0.31938 0.32296 0.32873 0.33455 0.34089 0.34362 0.34794 0.34809 0.34951 0.34960 0.34987 0.35005 0.35026 0.35051 0.35080 0.35124 0.35218 0.35674 0.41303 0.41516 0.41607 0.41650 0.42153 0.42555 0.44303 0.44866 0.45224 0.45262 0.45529 0.45643 0.45718 0.45904 0.46003 0.46571 0.47679 0.48049 0.52742 0.53396 RFO step: Lambda=-3.46970746D-08. 1 2 0.00081849 0.00000027 0.00000015 0.00000007 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.75443 1.91786 2.57972 2.57314 2.97748 2.92008 2.93497 2.87099 2.08847 2.08940 2.67848 2.68144 2.67122 2.68115 2.68297 2.66790 2.06638 2.67089 2.07123 2.66650 2.06675 2.67146 2.07464 2.66951 2.06854 2.67266 2.07135 2.67015 2.07130 2.67480 2.06965 2.07092 2.67169 2.07156 2.67362 2.07155 2.66590 2.06938 2.07137 2.06750 1.81690 2.08296 1.89938 1.90055 1.87147 1.94850 1.91661 1.92545 1.99291 1.90668 1.84376 1.90830 1.93237 1.87562 2.07395 2.13895 2.06996 1.98213 2.12657 2.17431 2.10840 2.10665 2.06813 2.10711 2.06179 2.11395 2.10700 2.10713 2.06885 2.07217 2.10178 2.10899 2.11175 2.08411 2.08732 2.10615 2.07409 2.10290 2.10047 2.08891 2.09379 2.09918 2.08854 2.09546 2.08363 2.09849 2.10105 2.08260 2.10117 2.09939 2.09454 2.09307 2.09557 2.10015 2.09009 2.09294 2.13493 2.02998 2.11828 2.08566 2.09848 2.09903 2.06606 2.11823 2.09888 1.89577 -2.25978 -0.17643 3.11166 -0.01074 0.00145 -3.13956 -1.01723 3.12320 1.11030 -3.11547 1.02497 -0.98793 1.02643 -1.11633 -3.12923 0.42439 -2.74523 2.52194 -0.64768 -1.62502 1.48855 0.14078 -3.02061 -1.92025 1.20154 2.20807 -0.95332 -1.82705 1.31383 0.31482 -2.82749 2.37805 -0.76426 3.10585 -0.06319 -0.00884 3.10530 -3.10712 0.05668 0.00651 -3.11287 0.01122 -3.10673 -3.10900 0.05622 3.13851 -0.00768 -0.00238 3.13461 -3.13860 -0.00719 0.00230 3.13370 0.00270 3.13785 -3.11061 0.02453 0.00199 -3.13439 3.12184 -0.01453 -0.00245 -3.13726 3.11541 -0.01940 0.00067 3.13719 -3.13631 0.00021 -0.00051 -3.13953 -3.13174 0.01243 0.00590 3.13840 -3.12923 0.00327 -0.00821 -3.14072 3.12814 -0.00437 -0.00622 3.14158 3.12858 -0.00681 0.00117 3.13681 -3.13535 0.00030 -0.00125 -3.13689 3.13776 0.00212 0.00698 -3.14074 -3.13522 0.00024 0.00000 0.00005 0.00002 -0.00001 0.00003 -0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00004 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00005 0.00003 0.00007 -0.00025 -0.00021 0.00037 0.00042 -0.00005 -0.00006 0.00000 0.00000 -0.00001 0.00009 -0.00006 0.00003 0.00004 0.00003 -0.00001 -0.00002 -0.00004 0.00000 -0.00007 -0.00003 0.00011 0.00016 0.00006 0.00011 0.00004 0.00009 0.00004 0.00009 0.00008 0.00014 -0.00001 0.00004 -0.00005 -0.00001 -0.00003 0.00000 0.00005 0.00001 0.00000 -0.00004 0.00013 0.00001 0.00007 -0.00004 -0.00001 -0.00002 -0.00007 -0.00007 -0.00004 -0.00004 -0.00010 -0.00009 -0.00024 -0.00013 0.00004 0.00015 2.75453 1.91788 2.57978 2.57312 2.97758 2.91999 2.93485 2.87103 2.08848 2.08935 2.67849 2.68145 2.67118 2.68115 2.68297 2.66790 2.06638 2.67087 2.07122 2.66648 2.06674 2.67145 2.07463 2.66953 2.06854 2.67265 2.07134 2.67015 2.07129 2.67474 2.06964 2.07091 2.67170 2.07154 2.67361 2.07154 2.66593 2.06937 2.07135 2.06749 1.81684 2.08288 1.89920 1.90055 1.87146 1.94859 1.91661 1.92553 1.99276 1.90669 1.84369 1.90841 1.93239 1.87570 2.07399 2.13890 2.06996 1.98217 2.12658 2.17425 2.10850 2.10657 2.06811 2.10711 2.06176 2.11398 2.10699 2.10714 2.06884 2.07221 2.10173 2.10900 2.11174 2.08411 2.08732 2.10618 2.07414 2.10282 2.10046 2.08888 2.09382 2.09919 2.08853 2.09545 2.08359 2.09850 2.10107 2.08261 2.10120 2.09934 2.09456 2.09307 2.09555 2.10012 2.09011 2.09295 2.13496 2.02994 2.11829 2.08565 2.09848 2.09904 2.06607 2.11820 2.09889 1.89530 -2.26025 -0.17680 3.11125 -0.01059 0.00155 -3.13972 -1.01751 3.12289 1.10992 -3.11568 1.02471 -0.98826 1.02603 -1.11676 -3.12972 0.42385 -2.74565 2.52124 -0.64826 -1.62559 1.48810 0.14099 -3.02098 -1.91983 1.20139 2.20832 -0.95366 -1.82608 1.31475 0.31578 -2.82658 2.37920 -0.76316 3.10592 -0.06307 -0.00888 3.10531 -3.10720 0.05664 0.00654 -3.11280 0.01097 -3.10694 -3.10863 0.05664 3.13846 -0.00774 -0.00238 3.13460 -3.13860 -0.00711 0.00224 3.13374 0.00275 3.13788 -3.11062 0.02451 0.00195 -3.13438 3.12177 -0.01456 -0.00234 -3.13709 3.11547 -0.01929 0.00071 3.13728 -3.13627 0.00030 -0.00043 -3.13939 -3.13176 0.01246 0.00585 3.13839 -3.12927 0.00327 -0.00817 -3.14072 3.12814 -0.00441 -0.00609 -3.14159 3.12865 -0.00685 0.00115 3.13679 -3.13542 0.00022 -0.00129 -3.13693 3.13767 0.00203 0.00674 -3.14088 -3.13519 0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.004080 0.000818 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.374702e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 3 26 6 19 4 5 6 7 22 23 8 9 10 11 12 13 24 14 25 15 27 17 28 18 29 16 30 16 31 21 32 33 20 34 20 35 21 36 37 38 1.4576 1.0149 1.3651 1.3616 1.5756 1.5452 1.5531 1.5193 1.1052 1.1057 1.4174 1.419 1.4135 1.4188 1.4198 1.4118 1.0935 1.4134 1.096 1.411 1.0937 1.4137 1.0979 1.4126 1.0946 1.4143 1.0961 1.413 1.0961 1.4154 1.0952 1.0959 1.4138 1.0962 1.4148 1.0962 1.4107 1.0951 1.0961 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 6 1 1 1 4 4 5 3 3 3 7 7 22 3 3 8 2 2 3 4 4 11 5 5 13 5 5 14 6 6 15 7 7 17 7 7 18 8 8 16 9 9 16 10 10 21 13 13 14 11 11 20 12 12 20 2 2 21 17 17 18 15 15 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 26 19 4 5 6 5 6 6 7 22 23 22 23 23 8 9 9 3 10 10 11 12 12 13 24 24 14 25 25 15 27 27 17 28 28 18 29 29 16 30 30 16 31 31 21 32 32 14 33 33 20 34 34 20 35 35 21 36 36 18 37 37 19 38 38 104.1009 119.3445 108.8264 108.8934 107.2276 111.6408 109.8135 110.32 114.1853 109.245 105.6395 109.3378 110.7166 107.4649 118.8286 122.5527 118.5998 113.5677 121.8433 124.5791 120.8026 120.7021 118.4952 120.7285 118.1317 121.1206 120.7224 120.7294 118.5362 118.7268 120.4232 120.8359 120.9942 119.4105 119.5947 120.6733 118.8365 120.4875 120.3483 119.6856 119.9651 120.2739 119.6645 120.0609 119.3829 120.2345 120.3814 119.3241 120.388 120.2859 120.0081 119.9238 120.0674 120.3296 119.7535 119.9167 122.3222 116.3094 121.3684 119.4993 120.2342 120.2656 118.3762 121.3658 120.257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 26 26 26 19 19 6 6 1 1 1 5 5 5 6 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 22 22 23 23 3 3 9 9 3 3 8 8 2 2 3 3 4 4 12 12 4 4 11 11 5 5 24 24 5 5 25 25 6 6 27 27 7 7 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 34 34 12 12 35 35 2 2 36 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 3 3 3 6 6 19 19 4 4 4 4 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 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 21 21 21 21 20 20 20 20 20 20 20 20 21 21 21 4 5 6 3 10 21 36 7 22 23 7 22 23 7 22 23 8 9 8 9 8 9 2 10 2 10 2 10 11 12 11 12 11 12 13 24 13 24 14 25 14 25 15 27 15 27 17 28 17 28 18 29 18 29 16 30 16 30 16 31 16 31 21 32 21 32 20 34 20 34 20 35 20 35 14 33 14 33 13 33 13 33 19 38 19 38 18 37 18 37 17 37 17 37 15 38 15 108.6195 -129.476 -10.1089 178.2851 -0.6153 0.0829 -179.8838 -58.2831 178.9463 63.6157 -178.5032 58.7262 -56.6045 58.8098 -63.9608 -179.2914 24.3155 -157.2899 144.4963 -37.1091 -93.1067 85.2878 8.0664 -173.0681 -110.0223 68.8432 126.5131 -54.6214 -104.6825 75.2767 18.0376 -162.0033 136.2522 -43.7886 177.9521 -3.6207 -0.5066 177.9206 -178.0251 3.2477 0.373 -178.3542 0.6431 -178.0028 -178.1328 3.2213 179.8234 -0.4402 -0.1366 179.5997 -179.8283 -0.4121 0.1318 179.548 0.1547 179.7855 -178.2251 1.4057 0.1139 -179.5871 178.8685 -0.8325 -0.1404 -179.7516 178.4997 -1.1115 0.0383 179.7479 -179.6975 0.0121 -0.0292 -179.8816 -179.4357 0.7119 0.3379 179.817 -179.2919 0.1873 -0.4705 -179.9502 179.2293 -0.2504 -0.3562 -180.0007 179.2544 -0.3901 0.0669 179.7262 -179.6423 0.017 -0.0715 -179.7307 179.7807 0.1215 0.4 -179.9514 -179.635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.20939999999985 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13227 0.85947 0.93670 0.92738 1.16079 1.28759 1.01807 0.37297 0.48461 0.29218 1.15970 0.83033 0.88120 0.75322 0.88463 0.98094 1.07540 0.19647 0.01960 0.26589 1.17440 0.81368 0.73909 0.56353 0.90701 0.88526 0.74886 0.07859 0.00495 -0.02147 1.17424 0.81403 0.72115 0.71288 0.87774 0.90168 0.90922 0.08003 0.23488 0.21010 1.17436 0.81382 0.75314 0.41013 0.89479 0.78611 0.92286 -0.14834 0.16549 -0.18958 1.17441 0.81378 0.76432 0.40529 0.79168 0.89941 0.86767 0.15546 -0.05491 0.10719 1.17436 0.81384 0.75502 0.39130 0.90260 0.82251 0.87577 -0.15969 0.03026 -0.11341 1.17436 0.81398 0.75336 0.54842 0.92298 0.76191 0.93968 0.01377 0.22279 0.21407 1.17432 0.81399 0.74952 0.53458 0.93589 0.78725 0.91978 0.05805 0.23802 0.18282 1.17433 0.81398 0.75392 0.51867 0.82789 0.91410 0.89772 0.20731 0.02478 0.16438 1.17436 0.81397 0.75284 0.54134 0.92340 0.82247 0.88451 0.07081 0.20886 0.22901 1.17436 0.81399 0.75212 0.54240 0.92622 0.82665 0.87798 0.09802 0.23530 0.19631 1.17438 0.81409 0.75493 0.51842 0.93286 0.76856 0.92090 0.04884 0.22732 0.07492 1.17437 0.81408 0.75255 0.52928 0.92445 0.77480 0.92627 0.01826 0.24208 0.12614 1.17441 0.81410 0.75984 0.50471 0.79802 0.91449 0.90136 0.14978 0.03885 0.14229 1.17439 0.81413 0.75545 0.52353 0.94089 0.77297 0.90773 0.14348 0.22203 -0.01250 1.17438 0.81410 0.75555 0.50895 0.92397 0.82064 0.87743 0.04510 0.20561 0.11086 1.17439 0.81411 0.75557 0.51034 0.92190 0.81702 0.88274 0.01407 0.17768 0.16440 1.17442 0.81416 0.77027 0.49480 0.81579 0.86100 0.91060 0.19968 0.15225 0.17829 1.17438 0.81414 0.75479 0.52430 0.93689 0.81629 0.86926 0.14772 0.14981 0.05904 1.17437 0.81415 0.75645 0.50640 0.81500 0.93050 0.88308 0.15460 0.14853 -0.00691 0.51517 0.28328 0.50668 0.25094 0.51038 0.21261 0.52177 0.25172 0.47178 0.15211 0.51765 0.21851 0.52100 0.23950 0.51758 0.21157 0.51962 0.25129 0.52039 0.25120 0.51756 0.24139 0.51977 0.24986 0.52024 0.25364 0.51986 0.25189 0.51656 0.23931 0.52006 0.24973 0.51686 0.24781 -0.4598 -2.3219 -2.3245 3.3175 -113.8347 -116.2356 -115.7412 3.3609 -4.6279 2.9175 1.4358 -0.9651 -0.4707 3.3609 -4.6279 2.9175 12.7076 -58.9488 0.9564 -15.9467 2.7512 15.5341 7.3044 -5.2239 -3.8432 -16.8925 -4766.8574 -1899.8902 -825.3882 15.6558 40.8466 -14.8716 -46.5479 35.3252 -82.3406 -1296.8952 -958.5949 -457.4000 -10.6978 -38.2272 -23.7679 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 0 258.20939999999985 AuxInfo=1/0/N:20,16,17,18,13,14,15,21,11,12,8,9,10,19,4,7,5,6,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.2/rA:38ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s4;s5;s5;s6;s7;s7;s8;s9;s10;s13s14;s11;s12;s2;s17s18;s15s19;s4;s4;s8;s9;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.541344 0.000000 1.457581 2.443608 0.000000 2.467656 3.459169 1.575615 0.000000 2.443553 3.573416 1.545241 2.581880 0.000000 2.424388 1.365130 1.553120 2.560018 2.542986 0.000000 2.988989 3.494142 2.598485 1.519264 3.952839 3.062861 0.000000 2.759763 4.071537 2.551266 3.813460 1.417389 3.394292 5.065555 0.000000 3.756027 4.624174 2.600156 3.022016 1.418957 3.373009 4.509062 2.438836 0.000000 3.778526 2.428555 2.627218 3.264257 3.140856 1.413547 3.822981 4.113682 3.432177 0.000000 4.185071 3.898466 3.577524 2.555152 4.894916 3.504156 1.418806 6.111721 5.242951 3.838370 0.000000 3.048723 3.959891 3.318806 2.554708 4.698783 3.926401 1.419769 5.550882 5.487176 4.951592 2.439429 0.000000 4.156319 5.362892 3.860789 4.976392 2.459087 4.617420 6.338052 1.411791 2.818217 5.073328 7.346877 6.878112 0.000000 4.876685 5.796298 3.895061 4.400316 2.461752 4.604365 5.903864 2.819675 1.413375 4.541052 6.642983 6.827764 2.440128 0.000000 4.834514 2.813088 3.894764 4.523619 4.469210 2.430329 4.774069 5.271180 4.771942 1.411049 4.487538 5.823207 6.178151 5.761063 0.000000 5.044631 6.112119 4.394894 5.221915 2.850626 5.122061 6.699807 2.451760 2.451069 5.258359 7.582153 7.439630 1.414311 1.412984 6.397946 0.000000 5.135780 4.648649 4.793374 3.858552 6.205000 4.593185 2.465196 7.342120 6.641686 4.959009 1.413674 2.824361 8.632577 8.046634 5.335123 8.949284 0.000000 4.256423 4.697877 4.600306 3.854963 6.048772 4.920847 2.461222 6.879256 6.834149 5.862340 2.817492 1.412642 8.234586 8.198011 6.498709 8.826650 2.443451 0.000000 3.891742 1.361645 3.722066 4.619017 4.735471 2.353620 4.473138 5.192448 5.646673 2.778266 4.508011 4.965745 6.376015 6.754014 2.427275 7.075898 5.025816 5.438776 0.000000 5.168773 5.008175 5.216317 4.370635 6.699605 5.207187 2.851374 7.678753 7.335101 5.871072 2.448762 2.452710 9.029074 8.739935 6.290348 9.507946 1.413797 1.414819 5.469963 0.000000 4.887674 2.428663 4.332725 5.094893 5.142528 2.784934 5.057928 5.743622 5.751672 2.440169 4.796686 5.833877 6.772575 6.782480 1.415443 7.242155 5.368057 6.311686 1.410735 6.105212 0.000000 3.417577 3.959230 2.202698 1.105173 2.809729 2.822761 2.154428 4.200119 2.735563 3.020415 2.641438 3.436861 5.184220 4.089649 4.284880 5.148072 4.045312 4.602294 4.948780 4.850180 5.121891 0.000000 2.688116 4.326484 2.155071 1.105661 2.735708 3.484331 2.172346 3.805407 3.103017 4.248582 3.365848 2.771596 4.853189 4.324634 5.563650 5.075311 4.561447 4.138508 5.574582 4.873980 6.136492 1.782514 0.000000 2.346118 3.774352 2.707196 4.092864 2.160149 3.467216 5.110650 1.093484 3.421506 4.448572 6.225233 5.352904 2.187380 3.912690 5.482259 3.448808 7.326746 6.598103 4.904823 7.492118 5.685336 4.700057 4.107794 0.000000 4.165034 4.809230 2.834176 2.730161 2.191841 3.469816 4.134136 3.441305 1.096046 3.298098 4.659316 5.283884 3.913827 2.163104 4.625722 3.432876 6.072664 6.562570 5.759731 6.902052 5.728184 2.077501 2.923986 4.336749 0.000000 1.014890 1.809512 1.968589 3.004817 3.130328 2.231800 3.154462 3.393411 4.442164 3.642851 4.141569 3.138846 4.793604 5.587376 4.450839 5.738155 4.921089 4.108630 3.081762 4.910469 4.237301 3.899586 3.470503 2.839294 4.797476 0.000000 4.234260 3.412257 2.869200 3.252669 2.985510 2.181731 4.085643 4.105907 2.809210 1.093679 4.105388 5.348962 4.866913 3.839161 2.183863 4.762295 5.358887 6.361337 3.871348 6.371482 3.439028 2.693768 4.121061 4.687330 2.491071 4.334660 0.000000 4.651328 4.108072 3.726559 2.758040 4.837406 3.461039 2.179011 6.152093 4.935000 3.380827 1.097852 3.435524 7.278732 6.285142 3.984761 7.342890 2.176397 3.915325 4.590535 3.440760 4.561358 2.400365 3.659701 6.424626 4.210147 4.649221 3.463666 0.000000 2.627878 4.193314 3.255889 2.745501 4.462907 4.173377 2.170965 5.103973 5.374338 5.355009 3.428433 1.094626 6.397871 6.616311 6.339551 7.065941 3.918945 2.182387 5.348899 3.446784 6.342322 3.780626 2.619157 4.810969 5.353608 2.917120 5.723383 4.335779 0.000000 4.768213 5.990585 4.725054 5.923155 3.447902 5.427507 7.218489 2.174251 3.914292 5.955164 8.276926 7.628166 1.096113 3.435332 6.961877 2.179529 9.516246 8.954806 6.952247 9.822813 7.425400 6.219000 5.761691 2.519946 5.009867 5.335759 5.842654 8.268260 7.057121 0.000000 5.857251 6.669691 4.773536 5.044545 3.450372 5.406620 6.528214 3.915701 2.175423 5.132497 7.137678 7.545302 3.436156 1.096084 6.292215 2.179340 8.551263 8.892900 7.560244 9.343586 7.440725 4.537052 4.953892 5.008572 2.479506 6.567093 4.265796 6.659076 7.405267 4.345225 0.000000 5.850619 3.908271 4.798363 5.298033 5.198932 3.428920 5.588721 6.031325 5.249886 2.178734 5.138115 6.733103 6.785147 6.103945 1.095210 6.821337 5.957619 7.377911 3.427420 7.040999 2.184265 4.868744 6.325521 6.359177 4.998939 5.524869 2.523207 4.452471 7.301082 7.586454 6.474076 0.000000 6.104026 7.151370 5.490686 6.285768 3.946508 6.177826 7.775545 3.445933 3.445042 6.230665 8.643127 8.512189 2.183872 2.181585 7.302705 1.095883 10.020096 9.905283 8.064196 10.593448 8.172183 6.162787 6.091211 4.358617 4.335116 6.792858 5.683683 8.365238 8.110582 2.516150 2.514710 7.639928 0.000000 6.107261 5.312153 5.647442 4.732687 7.009474 5.252330 3.454723 8.193476 7.333517 5.375175 2.178602 3.920560 9.451476 8.717956 5.534759 9.691073 1.096222 3.439020 5.459921 2.180256 5.576596 4.730952 5.491648 8.226497 6.676966 5.839455 5.745668 2.502713 5.015137 10.362181 9.143799 5.995665 10.745257 0.000000 4.755641 5.388429 5.355542 4.729300 6.763950 5.756691 3.450893 7.446307 7.643698 6.803746 3.913699 2.175836 8.798924 8.967570 7.424966 9.491017 3.437841 1.096218 6.122790 2.179553 7.120133 5.565172 4.861608 7.045856 7.458241 4.588154 7.343684 5.011531 2.512063 9.431833 9.708598 8.345311 10.556409 4.346767 0.000000 4.398829 2.091653 4.533574 5.430037 5.595121 3.323565 5.108728 5.897740 6.616555 3.872426 5.158951 5.345571 7.097362 7.708002 3.434367 7.923681 5.443720 5.619346 1.095067 5.668917 2.190354 5.878817 6.327861 5.437929 6.780896 3.454627 4.965015 5.389239 5.687657 7.562776 8.560250 4.355429 8.900726 5.863656 6.149949 0.000000 6.155472 5.863961 6.277900 5.466751 7.776227 6.187184 3.947488 8.723923 8.426367 6.815783 3.443491 3.446352 10.087724 9.832814 7.097986 10.594059 2.181961 2.183218 6.172242 1.096120 6.792499 5.925345 5.949178 8.486083 7.981882 5.822514 7.357484 4.347048 4.353978 10.857845 10.431177 7.809825 11.681442 2.514961 2.514006 6.231229 0.000000 5.922510 3.410039 5.424447 6.151325 6.211705 3.878475 6.011747 6.757436 6.783062 3.442275 5.609207 6.740463 7.733654 7.759208 2.193758 8.194834 6.002405 7.071125 2.177749 6.733322 1.094074 6.144445 7.206024 6.667282 6.739121 5.208350 4.361050 5.347649 7.296201 8.335579 8.377097 2.538847 9.081924 6.057706 7.844515 2.532060 7.297355 0.000000 0.4947994 0.2238960 0.1874968 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= 235 236 236 236 237 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 12880 NPrTT= 66195 LenC2= 11625 LenP2D= 37678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.61D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 236 236 236 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -862.713727792437 -862.817197680356 -0.103469887919 -862.996328184649 -0.179130504293 -863.007907914534 -0.011579729884 -863.020361089684 -0.012453175151 -863.022317368864 -0.001956279179 -863.022349982710 -0.000032613846 -863.022357805896 -0.000007823186 -863.022506378047 -0.000148572151 -863.022511743117 -0.000005365070 -863.022510839899 0.000000903218 -863.022511940375 -0.000001100476 -863.022511957187 -0.000000016812 -863.022511957723 -0.000000000536 -863.022511957872 -0.000000000149 -863.022511957878 -0.000000000006 -863.022511958 16 8.593754040543e+02 -5.169509480615e+03 1.866177120455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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. -1.80910394e-01 -9.13503544e-01 -9.14541387e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006994009 0.003641420 0.021863306 -0.001152118 0.005410376 0.004986591 0.004983397 0.000266156 -0.000860941 0.005109474 0.012088976 -0.011694209 -0.008394761 0.000872255 -0.002299659 0.000054198 0.001695293 0.002831897 0.009243229 0.002980890 -0.005135969 -0.001489664 -0.004633213 0.010639331 -0.002493200 0.000087887 -0.004740009 0.001960188 0.004157495 -0.002184580 -0.000306321 -0.001897612 -0.002127219 0.002847835 0.003041547 0.005096484 0.004386774 -0.001945414 0.006779489 0.003816325 0.002827506 -0.008775518 0.003505043 -0.003458109 -0.010289178 0.010770697 0.001638674 -0.002366835 -0.005423407 -0.006576584 -0.006949074 -0.005144544 0.003993648 0.008514408 -0.003752235 -0.001503853 0.005318275 -0.009411039 -0.001028983 0.002093191 -0.005176270 -0.006575783 0.004919058 -0.002697093 -0.002275712 0.001222038 0.001278033 -0.005411101 0.001197006 -0.000648875 0.001002991 -0.001333000 -0.001774215 0.001579173 -0.003538957 0.000147029 -0.006506842 -0.003713950 0.002586272 0.001920048 -0.001656577 0.003185197 -0.001819516 -0.004847079 0.002529866 0.003088152 0.001081317 0.003142628 -0.000766833 0.003640798 0.001941793 0.001623765 -0.004630636 0.001208670 -0.001826748 -0.003064526 0.005218812 0.000897469 -0.000859881 -0.003160178 -0.002815705 -0.003243743 -0.002404598 0.002270981 0.003834420 0.000067514 -0.000382595 -0.000613845 -0.005747922 -0.000534849 0.000806021 -0.001812528 -0.005125249 0.000101755 0.021863306 0.004845702 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -863.033184052022 -863.033198172039 -0.000014120017 -863.033197704905 0.000000467134 -863.033198329980 -0.000000625075 -863.033198345619 -0.000000015638 -863.033198349184 -0.000000003565 -863.033198349250 -0.000000000066 -863.033198349297 -0.000000000048 -863.033198349 8 8.585511782285e+02 -5.131445321690e+03 1.847637411575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.735001 -14.018387 -9.968784 -9.959157 -9.952810 -9.938300 -9.929767 -9.928906 -9.912231 -9.905835 -9.904794 -9.904433 -9.903134 -9.901868 -9.899417 -9.898480 -9.897597 -9.897068 -9.896271 -9.895437 -9.890888 -0.924604 -0.876665 -0.774732 -0.767956 -0.744817 -0.727320 -0.697623 -0.680680 -0.670250 -0.663777 -0.635301 -0.595227 -0.585902 -0.560468 -0.541691 -0.535998 -0.520681 -0.508230 -0.487476 -0.461575 -0.451048 -0.448675 -0.440584 -0.415888 -0.409109 -0.406431 -0.399947 -0.393849 -0.385484 -0.377985 -0.370748 -0.367953 -0.363360 -0.355685 -0.350243 -0.338646 -0.333710 -0.318979 -0.308774 -0.304058 -0.295392 -0.288311 -0.287092 -0.274300 -0.271307 -0.250091 -0.231658 -0.222803 -0.220710 -0.217854 -0.211224 -0.200740 -0.075405 -0.063809 -0.035305 -0.033632 -0.027894 -0.027381 0.061244 0.071954 0.086041 0.095416 0.097231 0.103431 0.106302 0.117304 0.121149 0.122588 0.133531 0.136185 0.139466 0.143022 0.147243 0.149898 0.154916 0.165662 0.170515 0.173133 0.183214 0.189464 0.194578 0.196088 0.206347 0.215008 0.218235 0.224644 0.226432 0.234927 0.243609 0.252896 0.253448 0.268911 0.271090 0.275160 0.278801 0.286452 0.295130 0.298926 0.308174 0.309922 0.322284 0.325937 0.330426 0.334045 0.340657 0.341472 0.349372 0.356509 0.358370 0.360363 0.365651 0.373696 0.374973 0.376139 0.379770 0.388129 0.388614 0.396677 0.398365 0.411991 0.415029 0.417452 0.421026 0.424574 0.433374 0.436089 0.437416 0.449109 0.453611 0.466671 0.477306 0.486282 0.490996 0.496223 0.511599 0.513165 0.531671 0.543800 0.552398 0.567193 0.577061 0.583855 0.586535 0.593566 0.599261 0.619461 0.621276 0.634327 0.643088 0.653897 0.659584 0.671397 0.688161 0.692077 0.696789 0.708510 0.726459 0.747500 0.751535 0.779679 0.791026 0.825484 0.837210 0.871869 0.887007 0.891855 0.904334 0.922812 0.927829 0.929632 0.944226 0.957284 0.972350 0.988839 0.998308 1.004287 1.034949 1.042526 1.065365 1.069567 1.082299 1.089625 1.122939 1.127252 1.131776 1.150149 1.174631 1.191802 1.215102 1.217741 1.255225 1.269978 1.312665 1.335775 1.356327 1.374314 1.430529 1.449004 1.485871 1.511032 1.541647 1.850824 22.277188 22.367919 22.395039 22.491252 22.537567 22.559157 22.563228 22.567693 22.588659 22.621992 22.648045 22.664893 22.684092 22.692638 22.699552 22.713761 22.727341 22.788798 22.791926 31.532021 41.611364 29.116791 22.045362 15.959129 15.953841 15.955611 15.955843 15.955337 15.953793 15.954336 15.955065 15.955192 15.954750 15.956089 15.955843 15.955402 15.955843 15.956212 15.954882 15.955935 15.954379 15.954570 2.273189 1.999234 1.516178 1.483119 1.704689 1.647748 1.600267 1.609225 1.609822 1.604824 1.643590 1.598226 1.570484 1.584022 1.455155 1.432370 1.509973 1.388218 1.199316 1.107883 1.448912 1.047062 1.385073 1.306807 1.339757 1.286574 1.316242 1.298591 1.310681 1.367199 1.300571 1.244635 1.198763 1.262190 1.317834 1.379053 1.286428 1.007190 1.197996 1.332549 1.394019 1.426472 1.440151 1.502085 1.821957 1.263064 1.896022 1.156827 1.456608 1.216537 1.325448 1.890557 1.621693 1.455661 1.419453 1.425105 1.433043 1.398959 1.608145 1.590199 1.464434 1.440117 1.464035 1.442362 1.517004 1.229417 1.214185 1.311565 1.151745 1.128326 1.229779 1.196515 1.408048 1.294286 1.538774 1.505877 1.321763 1.326343 1.428651 1.278893 1.334508 1.652632 1.379519 1.288484 1.137141 1.242103 1.061608 1.201031 1.125598 1.348879 1.426617 1.409632 1.587261 1.364658 1.330660 1.584580 1.219866 1.400434 1.509364 1.559521 1.561222 1.578548 1.710279 1.668332 1.645161 1.699265 1.815715 1.720505 1.748059 1.650075 2.049845 1.679054 1.670147 1.912290 1.618310 1.765671 1.602481 2.056009 1.700621 2.059173 1.844678 1.838382 1.682653 1.821849 1.739872 2.058540 2.178584 2.136307 2.379639 1.859695 2.084285 1.956709 1.914232 1.822700 2.069496 1.965010 1.673373 1.979387 2.565873 1.807486 2.716409 2.177054 2.038236 2.638975 2.302808 2.183647 2.861051 3.212475 2.495674 1.806845 2.174862 2.013565 2.253712 2.301320 2.287810 2.406560 2.381382 2.514297 2.559473 2.367133 2.432835 2.586179 2.487194 2.791616 2.842096 2.790225 2.874714 2.932849 2.888368 2.913494 2.949046 2.856004 2.834763 2.910694 2.929958 2.913334 3.019006 2.986923 2.859857 3.053789 2.878542 2.728170 2.714211 2.681992 2.671517 2.609808 2.720649 2.650903 2.641360 2.673829 2.753879 3.132161 2.844087 2.848361 2.840770 2.949472 2.990314 3.122872 3.244706 2.964137 3.440326 5.230682 57.410833 57.406147 57.405144 57.407427 57.409277 57.407143 57.406679 57.407136 57.402167 57.394365 57.403746 57.398951 57.396888 57.398236 57.396580 57.386261 57.386883 57.383909 57.382531 80.069121 105.843057 8.585511782285D+02 PT5131.100S 2017-11-20T17:03:07.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.472039 -0.047378 0.106110 -0.635950 0.417238 0.075709 0.507434 -0.365333 -0.394224 -0.297079 -0.421551 -0.443351 -0.235229 -0.282277 -0.197851 -0.242087 -0.236600 -0.232192 -0.371253 -0.246633 -0.176165 0.201544 0.242385 0.277016 0.226517 0.376114 0.263841 0.239498 0.270850 0.229089 0.228403 0.241058 0.230368 0.226111 0.228250 0.244126 0.230208 0.235324 0.00000 -9.93830 -9.92977 -9.92891 -9.91223 -9.90584 -9.90479 -9.90443 -9.90313 -9.90187 -9.89942 -9.89848 -9.89760 -9.89707 -9.89627 -9.89544 -9.89089 -0.92460 -0.87667 -0.77473 -0.76796 -0.74482 -0.72732 -0.69762 -0.68068 -0.67025 -0.66378 -0.63530 -0.59523 -0.58590 -0.56047 -0.54169 -0.53600 -0.52068 -0.50823 -0.48748 -0.46158 -0.45105 -0.44867 -0.44058 -0.41589 -0.40911 -0.40643 -0.39995 -0.39385 -0.38548 -0.37799 -0.37075 -0.36795 -0.36336 -0.35569 -0.35024 -0.33865 -0.33371 -0.31898 -0.30877 -0.30406 -0.29539 -0.28831 -0.28709 -0.27430 -0.27131 -0.25009 -0.23166 -0.22280 -0.22071 -0.21785 -0.21122 -0.20074 -0.07540 -0.06381 -0.03531 -0.03363 -0.02789 -0.02738 0.06124 0.07195 0.08604 0.09542 0.09723 0.10343 0.10630 0.11730 0.12115 0.12259 0.13353 0.13619 0.13947 0.14302 0.14724 0.14990 0.15492 0.16566 0.17051 0.17313 0.18321 0.18946 0.19458 0.19609 0.20635 0.21501 0.21823 0.22464 0.22643 0.23493 0.24361 0.25290 0.25345 0.26891 0.27109 0.27516 0.27880 0.28645 0.29513 0.29893 0.30817 0.30992 0.32228 0.32594 0.33043 0.33404 0.34066 0.34147 0.34937 0.35651 0.35837 0.36036 0.36565 0.37370 0.37497 0.37614 0.37977 0.38813 0.38861 0.39668 0.39836 0.41199 0.41503 0.41745 0.42103 0.42457 0.43337 0.43609 0.43742 0.44911 0.45361 0.46667 0.47731 0.48628 0.49100 0.49622 0.51160 0.51316 0.53167 0.54380 0.55240 0.56719 0.57706 0.58386 0.58654 0.59357 0.59926 0.61946 0.62128 0.63433 0.64309 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.73500 -14.01839 -9.96878 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5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13232 0.85943 0.93865 0.93648 1.26540 1.18550 0.99645 0.45994 0.41399 0.28783 1.15966 0.83043 0.87237 0.76828 0.87970 0.98300 1.08979 0.23087 0.06636 0.25496 1.17445 0.81372 0.73302 0.60712 0.89032 0.87032 0.75241 0.06516 0.00909 0.00738 1.17427 0.81406 0.72225 0.70510 0.86928 0.90082 0.90431 0.08807 0.23551 0.19575 1.17441 0.81386 0.75216 0.43526 0.88740 0.77478 0.91662 -0.14778 0.18150 -0.22369 1.17444 0.81381 0.76410 0.41908 0.77335 0.89753 0.87250 0.15588 -0.04372 0.03020 1.17440 0.81389 0.75422 0.41254 0.89261 0.79825 0.88760 -0.15019 0.09097 -0.16288 1.17439 0.81401 0.75297 0.56342 0.91501 0.75222 0.94299 0.02914 0.23119 0.21264 1.17436 0.81403 0.74960 0.54951 0.92653 0.77923 0.91587 0.05146 0.24735 0.16512 1.17435 0.81402 0.75364 0.53326 0.80869 0.90813 0.90898 0.20584 0.02547 0.15340 1.17440 0.81402 0.75180 0.55700 0.91573 0.79885 0.89467 0.07378 0.22806 0.21533 1.17440 0.81400 0.75430 0.55490 0.92058 0.79606 0.89121 0.06686 0.23999 0.17428 1.17442 0.81413 0.75493 0.52791 0.92415 0.75907 0.92013 0.04866 0.23760 0.06623 1.17441 0.81411 0.75275 0.53895 0.91533 0.76547 0.92552 0.01721 0.24757 0.11908 1.17444 0.81413 0.76080 0.51496 0.77251 0.90656 0.91514 0.16847 0.03686 0.12626 1.17442 0.81416 0.75521 0.53609 0.93457 0.76363 0.90453 0.14010 0.23453 -0.01622 1.17441 0.81414 0.75460 0.51860 0.91506 0.79841 0.89088 0.04493 0.22424 0.09688 1.17442 0.81414 0.75491 0.52340 0.91481 0.79393 0.89496 0.01280 0.20306 0.14836 1.17442 0.81418 0.77064 0.49036 0.79240 0.85717 0.93328 0.20102 0.16399 0.16429 1.17442 0.81417 0.75445 0.53621 0.93038 0.79360 0.87830 0.14349 0.18626 0.03337 1.17440 0.81418 0.75660 0.51815 0.79646 0.92679 0.89075 0.18611 0.14731 -0.03604 0.51660 0.28665 0.50908 0.24939 0.51042 0.21380 0.51853 0.26740 0.45494 0.16807 0.51431 0.23597 0.51722 0.26218 0.51336 0.21754 0.51616 0.25934 0.51671 0.25945 0.51452 0.24481 0.51606 0.25662 0.51671 0.26304 0.51645 0.26130 0.51634 0.23385 0.51634 0.25975 0.51299 0.25337 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.475981 -0.135405 0.077001 -0.609422 0.435484 0.142808 0.488604 -0.387983 -0.373056 -0.285786 -0.423628 -0.386585 -0.227223 -0.270392 -0.190138 -0.241019 -0.232157 -0.234781 -0.361746 -0.244644 -0.174704 0.196752 0.241528 0.275786 0.214072 0.376992 0.249719 0.220600 0.269107 0.224493 0.223842 0.240674 0.227314 0.220254 0.222256 0.249816 0.223908 0.233639 0.00000 1.67828068e-02 -1.29095125e+00 -9.94847899e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0427 -3.2813 -2.5287 4.1428 -115.3978 -116.0134 -114.9256 5.0975 -3.6813 1.3796 0.0478 -0.5678 0.5200 5.0975 -3.6813 1.3796 19.0644 -72.7223 -4.2925 -14.5990 4.2661 13.9900 7.2207 -11.5352 -1.8072 -13.5414 -4893.1244 -1894.7744 -883.9957 19.7799 16.6081 -5.3685 -30.2191 10.2500 -61.2672 -1347.6074 -980.0183 -467.5041 -1.9433 -43.4861 -16.4899 0 -863.0331983 9.442E-9 1.645E-5 0.0355667,-0.4221601,0.3865934,3.7898729,-2.7369885,1.025704 C01 [X(C19H17N1O1)] 0.0167828 -1.2909512 -0.9948479 @ 0.000013985 0.000045331 -0.000000749 -0.000019316 -0.000027441 0.000019336 0.000046085 -0.000057438 -0.000051503 -0.000034310 0.000050738 -0.000007926 -0.000027173 -0.000021183 0.000027106 0.000045653 0.000029868 0.000012348 -0.000006587 -0.000020287 0.000001008 0.000018943 0.000004167 0.000011444 0.000006793 0.000001795 -0.000008784 -0.000018992 0.000006109 -0.000003617 0.000009888 -0.000003241 -0.000005207 0.000018504 -0.000000369 0.000001117 0.000006255 -0.000006431 0.000004371 0.000000326 -0.000003117 0.000006613 -0.000016709 -0.000007591 0.000006521 -0.000004806 0.000002547 0.000004874 -0.000003231 0.000008120 -0.000005371 -0.000011226 -0.000002733 0.000012858 -0.000017485 0.000023374 -0.000010997 -0.000007959 0.000003651 0.000006472 0.000025568 0.000007483 -0.000036124 0.000008593 0.000010861 0.000004016 0.000006241 -0.000010345 0.000007998 -0.000003882 -0.000008154 -0.000000630 0.000003442 0.000003694 0.000003836 -0.000028388 -0.000042464 0.000002073 -0.000002510 0.000002520 0.000004845 -0.000002585 0.000007727 0.000004900 -0.000008055 -0.000003439 0.000005461 -0.000007284 -0.000006422 -0.000000619 0.000001027 0.000002583 0.000008407 0.000000578 0.000005518 -0.000003662 -0.000005283 -0.000001741 0.000000116 0.000002584 0.000004177 0.000005668 0.000001032 -0.000000829 -0.000004229 0.000005831 -0.000001923 -0.000004280 0.000005949 0.000000809 -0.000002270 -0.000001498 0.000004075 -0.000015420 258.20939999999985 AuxInfo=1/0/N:20,16,17,18,13,14,15,21,11,12,8,9,10,19,4,7,5,6,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.2/rA:38ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s4;s5;s5;s6;s7;s7;s8;s9;s10;s13s14;s11;s12;s2;s17s18;s15s19;s4;s4;s8;s9;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000210785 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C19H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.20939999999985 0 1 AuxInfo=1/0/N:20,16,17,18,13,14,15,21,11,12,8,9,10,19,4,7,5,6,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.2/rA:38ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s4;s5;s5;s6;s7;s7;s8;s9;s10;s13s14;s11;s12;s2;s17s18;s15s19;s4;s4;s8;s9;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22314.inp" -scrdir="/scratch/" chk=000210785-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 000210785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000264 0.000071 0.093939 0.028088 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.341439e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1562.2235347180 244 572 244 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:20,16,17,18,13,14,15,21,11,12,8,9,10,19,4,7,5,6,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.2/rA:38ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s4;s5;s5;s6;s7;s7;s8;s9;s10;s13s14;s11;s12;s2;s17s18;s15s19;s4;s4;s8;s9;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.541344 0.000000 1.457581 2.443608 0.000000 2.467656 3.459170 1.575615 0.000000 2.443553 3.573415 1.545241 2.581879 0.000000 2.424388 1.365130 1.553121 2.560018 2.542985 0.000000 2.988988 3.494142 2.598485 1.519264 3.952838 3.062861 0.000000 2.759763 4.071537 2.551265 3.813459 1.417388 3.394292 5.065555 0.000000 3.756027 4.624174 2.600156 3.022016 1.418958 3.373009 4.509061 2.438836 0.000000 3.778526 2.428555 2.627218 3.264257 3.140856 1.413547 3.822981 4.113682 3.432176 0.000000 4.185071 3.898466 3.577525 2.555152 4.894916 3.504157 1.418806 6.111721 5.242951 3.838370 0.000000 3.048722 3.959891 3.318806 2.554708 4.698783 3.926402 1.419770 5.550882 5.487176 4.951592 2.439429 0.000000 4.156319 5.362892 3.860789 4.976392 2.459087 4.617420 6.338052 1.411791 2.818218 5.073328 7.346877 6.878112 0.000000 4.876685 5.796297 3.895060 4.400316 2.461753 4.604364 5.903863 2.819674 1.413374 4.541051 6.642983 6.827764 2.440128 0.000000 4.834513 2.813088 3.894764 4.523618 4.469209 2.430328 4.774069 5.271180 4.771941 1.411048 4.487537 5.823207 6.178150 5.761062 0.000000 5.044631 6.112118 4.394894 5.221915 2.850626 5.122061 6.699807 2.451759 2.451069 5.258358 7.582153 7.439630 1.414311 1.412984 6.397945 0.000000 5.135779 4.648650 4.793374 3.858553 6.205000 4.593186 2.465196 7.342120 6.641686 4.959009 1.413673 2.824362 8.632578 8.046633 5.335123 8.949284 0.000000 4.256422 4.697877 4.600306 3.854963 6.048772 4.920848 2.461222 6.879256 6.834149 5.862340 2.817492 1.412642 8.234586 8.198010 6.498709 8.826650 2.443451 0.000000 3.891743 1.361645 3.722066 4.619018 4.735471 2.353621 4.473138 5.192448 5.646673 2.778267 4.508011 4.965745 6.376015 6.754014 2.427274 7.075898 5.025817 5.438776 0.000000 5.168773 5.008176 5.216317 4.370635 6.699605 5.207188 2.851375 7.678753 7.335101 5.871073 2.448762 2.452711 9.029074 8.739935 6.290349 9.507947 1.413797 1.414820 5.469964 0.000000 4.887675 2.428663 4.332725 5.094893 5.142528 2.784934 5.057928 5.743622 5.751672 2.440169 4.796685 5.833877 6.772575 6.782480 1.415443 7.242155 5.368057 6.311685 1.410735 6.105212 0.000000 3.417576 3.959230 2.202698 1.105172 2.809729 2.822761 2.154427 4.200119 2.735563 3.020414 2.641437 3.436861 5.184220 4.089649 4.284879 5.148072 4.045311 4.602294 4.948780 4.850179 5.121891 0.000000 2.688116 4.326484 2.155071 1.105661 2.735708 3.484331 2.172345 3.805407 3.103018 4.248582 3.365848 2.771596 4.853189 4.324634 5.563650 5.075312 4.561447 4.138508 5.574583 4.873980 6.136492 1.782514 0.000000 2.346118 3.774352 2.707196 4.092864 2.160149 3.467216 5.110650 1.093484 3.421506 4.448572 6.225233 5.352903 2.187380 3.912690 5.482259 3.448808 7.326747 6.598102 4.904823 7.492118 5.685336 4.700057 4.107794 0.000000 4.165034 4.809230 2.834176 2.730160 2.191841 3.469816 4.134135 3.441305 1.096046 3.298097 4.659316 5.283884 3.913827 2.163104 4.625721 3.432877 6.072663 6.562570 5.759731 6.902052 5.728184 2.077501 2.923986 4.336749 0.000000 1.014890 1.809512 1.968589 3.004817 3.130328 2.231801 3.154461 3.393411 4.442164 3.642851 4.141569 3.138845 4.793604 5.587376 4.450839 5.738155 4.921089 4.108629 3.081763 4.910469 4.237301 3.899585 3.470503 2.839295 4.797476 0.000000 4.234260 3.412257 2.869200 3.252669 2.985510 2.181731 4.085642 4.105907 2.809210 1.093679 4.105388 5.348962 4.866913 3.839161 2.183863 4.762295 5.358887 6.361337 3.871349 6.371482 3.439029 2.693768 4.121061 4.687330 2.491070 4.334660 0.000000 4.651327 4.108072 3.726559 2.758040 4.837406 3.461039 2.179011 6.152093 4.935000 3.380827 1.097852 3.435525 7.278732 6.285141 3.984761 7.342890 2.176397 3.915325 4.590536 3.440760 4.561358 2.400364 3.659700 6.424626 4.210147 4.649222 3.463666 0.000000 2.627877 4.193314 3.255889 2.745502 4.462907 4.173377 2.170965 5.103973 5.374339 5.355009 3.428433 1.094626 6.397871 6.616311 6.339551 7.065941 3.918945 2.182387 5.348899 3.446784 6.342321 3.780625 2.619157 4.810969 5.353608 2.917120 5.723383 4.335779 0.000000 4.768214 5.990585 4.725054 5.923155 3.447903 5.427507 7.218489 2.174252 3.914293 5.955165 8.276926 7.628167 1.096113 3.435333 6.961876 2.179530 9.516246 8.954806 6.952247 9.822813 7.425400 6.219000 5.761691 2.519946 5.009867 5.335760 5.842654 8.268260 7.057122 0.000000 5.857251 6.669690 4.773535 5.044545 3.450372 5.406619 6.528213 3.915700 2.175423 5.132496 7.137678 7.545301 3.436156 1.096084 6.292214 2.179341 8.551262 8.892899 7.560244 9.343585 7.440725 4.537052 4.953892 5.008572 2.479506 6.567093 4.265795 6.659075 7.405267 4.345225 0.000000 5.850618 3.908270 4.798363 5.298033 5.198932 3.428919 5.588720 6.031324 5.249886 2.178733 5.138115 6.733104 6.785146 6.103944 1.095211 6.821337 5.957619 7.377911 3.427420 7.040999 2.184265 4.868743 6.325521 6.359176 4.998939 5.524869 2.523207 4.452471 7.301081 7.586454 6.474075 0.000000 6.104026 7.151370 5.490685 6.285767 3.946509 6.177826 7.775544 3.445933 3.445042 6.230665 8.643127 8.512189 2.183873 2.181585 7.302705 1.095883 10.020096 9.905283 8.064196 10.593448 8.172183 6.162787 6.091211 4.358617 4.335116 6.792858 5.683683 8.365238 8.110583 2.516151 2.514710 7.639927 0.000000 6.107260 5.312153 5.647442 4.732687 7.009473 5.252330 3.454723 8.193475 7.333517 5.375175 2.178602 3.920560 9.451476 8.717955 5.534759 9.691073 1.096221 3.439020 5.459922 2.180256 5.576595 4.730952 5.491647 8.226497 6.676965 5.839454 5.745669 2.502713 5.015137 10.362182 9.143798 5.995665 10.745257 0.000000 4.755641 5.388430 5.355542 4.729300 6.763950 5.756691 3.450894 7.446306 7.643698 6.803747 3.913699 2.175836 8.798923 8.967569 7.424965 9.491017 3.437842 1.096219 6.122791 2.179554 7.120133 5.565171 4.861608 7.045856 7.458241 4.588153 7.343684 5.011531 2.512062 9.431833 9.708598 8.345311 10.556409 4.346767 0.000000 4.398829 2.091653 4.533573 5.430037 5.595120 3.323565 5.108728 5.897740 6.616554 3.872426 5.158951 5.345571 7.097362 7.708001 3.434367 7.923681 5.443721 5.619345 1.095067 5.668918 2.190354 5.878817 6.327861 5.437929 6.780896 3.454627 4.965016 5.389239 5.687657 7.562776 8.560249 4.355428 8.900726 5.863656 6.149949 0.000000 6.155472 5.863961 6.277900 5.466751 7.776227 6.187185 3.947489 8.723923 8.426367 6.815783 3.443491 3.446352 10.087724 9.832814 7.097986 10.594059 2.181962 2.183218 6.172243 1.096120 6.792499 5.925345 5.949177 8.486083 7.981882 5.822514 7.357484 4.347049 4.353978 10.857845 10.431177 7.809826 11.681442 2.514961 2.514007 6.231230 0.000000 5.922510 3.410040 5.424448 6.151325 6.211705 3.878475 6.011748 6.757437 6.783062 3.442275 5.609207 6.740463 7.733654 7.759208 2.193758 8.194835 6.002406 7.071124 2.177749 6.733323 1.094074 6.144445 7.206024 6.667282 6.739121 5.208350 4.361051 5.347650 7.296200 8.335579 8.377097 2.538847 9.081924 6.057706 7.844515 2.532060 7.297355 0.000000 C19H17NO 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 0 258.20939999999985 AuxInfo=1/0/N:20,16,17,18,13,14,15,21,11,12,8,9,10,19,4,7,5,6,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.2/rA:38ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s3;s4;s5;s5;s6;s7;s7;s8;s9;s10;s13s14;s11;s12;s2;s17s18;s15s19;s4;s4;s8;s9;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4947994 0.2238960 0.1874968 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= 12880 NPrTT= 66195 LenC2= 11625 LenP2D= 37678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.61D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 236 236 236 236 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -862.741505726840 -862.828747020784 -0.087241293944 -862.996695738312 -0.167948717529 -863.015415199973 -0.018719461661 -863.030496785492 -0.015081585519 -863.033017834019 -0.002521048527 -863.033070057884 -0.000052223864 -863.033082571683 -0.000012513799 -863.033157354481 -0.000074782798 -863.033162483325 -0.000005128844 -863.033161726505 0.000000756820 -863.033162660153 -0.000000933648 -863.033162677654 -0.000000017501 -863.033162678303 -0.000000000648 -863.033162678512 -0.000000000209 -863.033162678535 -0.000000000023 -863.033162679 16 8.585513716401e+02 -5.131445874201e+03 1.847637805165e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200566 IEndB= 200566 NGot= 402653184 MDV= 402529039 LenX= 402529039 LenY= 402469062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 4.27D+02 6.71D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 8.26D+01 1.33D+00. 114 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 3.63D-01 6.61D-02. 114 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 1.06D-04 8.34D-04. 85 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 3.52D-08 1.57D-05. 9 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 3.15D-12 1.00D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.77D-15 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 553 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.145 21.815 169.474 14.786 -15.150 182.288 428.231 53.394 298.940 45.065 -52.052 415.077 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5438.900S 2017-11-20T17:25:57.000+01:00 -18.73501 -14.01840 -9.96878 -9.95916 -9.95282 -9.93830 -9.92977 -9.92892 -9.91222 -9.90582 -9.90478 -9.90442 -9.90313 -9.90187 -9.89941 -9.89847 -9.89759 -9.89705 -9.89625 -9.89543 -9.89088 -0.92461 -0.87667 -0.77473 -0.76795 -0.74483 -0.72732 -0.69762 -0.68068 -0.67025 -0.66377 -0.63530 -0.59523 -0.58591 -0.56047 -0.54169 -0.53599 -0.52068 -0.50822 -0.48747 -0.46157 -0.45105 -0.44867 -0.44059 -0.41589 -0.40911 -0.40643 -0.39994 -0.39384 -0.38548 -0.37799 -0.37075 -0.36795 -0.36335 -0.35569 -0.35024 -0.33864 -0.33370 -0.31897 -0.30877 -0.30405 -0.29539 -0.28830 -0.28709 -0.27430 -0.27131 -0.25010 -0.23166 -0.22280 -0.22071 -0.21785 -0.21122 -0.20074 -0.07541 -0.06381 -0.03530 -0.03363 -0.02789 -0.02737 0.06125 0.07196 0.08604 0.09542 0.09724 0.10344 0.10630 0.11730 0.12116 0.12260 0.13354 0.13619 0.13948 0.14304 0.14725 0.14991 0.15491 0.16567 0.17053 0.17313 0.18322 0.18949 0.19457 0.19609 0.20636 0.21502 0.21823 0.22467 0.22645 0.23491 0.24365 0.25293 0.25346 0.26892 0.27110 0.27517 0.27881 0.28645 0.29516 0.29896 0.30818 0.30995 0.32229 0.32592 0.33041 0.33405 0.34068 0.34148 0.34937 0.35648 0.35839 0.36036 0.36566 0.37371 0.37497 0.37614 0.37976 0.38813 0.38862 0.39667 0.39835 0.41200 0.41504 0.41746 0.42102 0.42458 0.43337 0.43608 0.43744 0.44910 0.45361 0.46668 0.47731 0.48628 0.49101 0.49622 0.51162 0.51318 0.53165 0.54379 0.55238 0.56718 0.57706 0.58385 0.58650 0.59355 0.59928 0.61946 0.62128 0.63433 0.64308 0.65389 0.65965 0.67142 0.68818 0.69206 0.69680 0.70852 0.72650 0.74751 0.75156 0.77968 0.79106 0.82549 0.83721 0.87188 0.88700 0.89187 0.90434 0.92281 0.92784 0.92965 0.94424 0.95729 0.97236 0.98885 0.99832 1.00428 1.03495 1.04251 1.06539 1.06959 1.08233 1.08964 1.12296 1.12727 1.13177 1.15014 1.17463 1.19180 1.21510 1.21775 1.25523 1.26996 1.31267 1.33576 1.35631 1.37430 1.43054 1.44898 1.48586 1.51102 1.54163 1.85084 22.27719 22.36792 22.39504 22.49125 22.53757 22.55916 22.56324 22.56770 22.58866 22.62199 22.64805 22.66490 22.68410 22.69264 22.69956 22.71377 22.72734 22.78880 22.79194 31.53201 41.61136 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.475979 -0.135338 0.076960 -0.609188 0.435827 0.142582 0.488714 -0.388297 -0.373066 -0.285764 -0.423570 -0.386757 -0.227228 -0.270403 -0.190150 -0.241063 -0.232171 -0.234744 -0.361760 -0.244704 -0.174709 0.196687 0.241481 0.275870 0.214096 0.377009 0.249711 0.220547 0.269172 0.224492 0.223847 0.240694 0.227332 0.220227 0.222250 0.249809 0.223940 0.233642 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 N C C C C C C C C C C C C C C C C C C C -0.098970 -0.135338 0.076960 -0.171020 0.435827 0.142582 0.488714 -0.112426 -0.158969 -0.036053 -0.203023 -0.117585 -0.002736 -0.046556 0.050544 -0.013731 -0.011944 -0.012495 -0.111951 -0.020764 0.058934 0.00000 3.02622200e-02 1.41097958e+00 -8.16174570e-01 2.54145327e+02 2.18147916e+01 1.69474097e+02 1.47855509e+01 -1.51499042e+01 1.82288324e+02 -9.6792 -6.9844 -0.0008 -0.0007 -0.0006 5.5071 28.2259 31.6070 36.3483 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8019 31.5503 36.2751 49.4391 66.1814 74.4359 120.6714 165.6213 207.0834 226.8591 245.5741 279.1097 292.7161 345.9884 366.4146 403.4807 405.6805 407.4175 443.8016 459.5366 493.6464 531.8772 562.9967 602.9949 616.6009 618.0203 627.2791 645.3797 665.6885 704.2252 706.2153 714.9822 757.2275 758.5394 767.0435 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