Gaussian 09 GINC-KIMIK2025 CBGUSER 000292244 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 218.1885999999999 0 1 AuxInfo=1/0/N:17,13,14,10,18,15,16,11,12,6,7,8,9,5,2,4,3,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/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/rA:37NC3C3C3C3C3C3C3C3C3C3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s3;s2;s2;s4s6;s4s7;s3;s5;s5;s1;s1;s11;s12;s10;s15s16;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31365.inp" -scrdir="/scratch/" chk=000292244.chk nprocshared=4 mem=7GB #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 000292244 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 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 4 13 14 3 6 7 5 10 8 9 11 12 8 19 9 20 21 22 17 23 15 24 16 25 26 27 28 29 30 31 18 32 18 33 34 35 36 37 1.4296 1.49 1.4901 1.4794 1.4046 1.4036 1.4831 1.3441 1.4147 1.414 1.4039 1.4038 1.3916 1.091 1.3926 1.09 1.0874 1.0874 1.4889 1.0928 1.3969 1.089 1.3973 1.0882 1.1045 1.1021 1.1009 1.1045 1.1021 1.1009 1.399 1.0886 1.3985 1.0883 1.0998 1.0995 1.0988 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 13 3 3 6 2 2 5 1 1 8 3 3 11 2 2 8 2 2 9 4 4 6 4 4 7 3 3 17 5 5 15 5 5 16 1 1 1 26 26 27 1 1 1 29 29 30 11 11 18 12 12 18 10 10 10 34 34 35 15 15 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 13 14 14 6 7 7 5 10 10 8 9 9 11 12 12 8 19 19 9 20 20 6 21 21 7 22 22 17 23 23 15 24 24 16 25 25 26 27 28 27 28 28 29 30 31 30 31 31 18 32 32 18 33 33 34 35 36 35 36 36 16 37 37 116.1529 116.087 111.1937 120.4229 120.7763 118.8006 115.2273 121.3721 123.4006 120.6603 120.5075 118.5176 119.8984 120.3301 119.7692 120.8866 119.4961 119.6172 120.8867 119.6869 119.4257 120.4532 120.4948 119.044 120.4497 120.448 119.0943 125.2493 120.3456 114.405 119.9532 119.7078 120.3384 119.9675 119.7459 120.2866 109.4009 109.404 113.8985 106.7741 108.5533 108.5638 109.4355 109.3951 113.8686 106.7915 108.5356 108.571 120.2253 119.825 119.9495 120.2055 119.8445 119.95 113.0589 110.8549 111.1316 107.1206 107.0361 107.3571 119.8783 120.045 120.0766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 4 4 4 14 14 14 4 4 4 13 13 13 6 6 7 7 3 3 7 7 3 3 6 6 2 2 10 10 2 2 5 5 1 1 9 9 1 1 8 8 3 3 12 12 3 3 11 11 2 2 19 19 2 2 20 20 3 3 3 23 23 23 5 5 24 24 5 5 25 25 11 11 32 32 12 12 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 4 4 4 4 13 13 13 13 13 13 14 14 14 14 14 14 3 3 3 3 6 6 6 6 7 7 7 7 5 5 5 5 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 8 9 8 9 26 27 28 26 27 28 29 30 31 29 30 31 5 10 5 10 8 19 8 19 9 20 9 20 11 12 11 12 17 23 17 23 6 21 6 21 7 22 7 22 15 24 15 24 16 25 16 25 4 21 4 21 4 22 4 22 34 35 36 34 35 36 18 32 18 32 18 33 18 33 16 37 16 37 15 37 15 37 25.6903 -160.8455 159.2303 -27.3055 -57.885 -174.529 63.785 166.4039 49.7598 -71.9261 57.6354 174.3151 -64.0168 -166.622 -49.9423 71.7258 49.3401 -130.6873 -130.4992 49.4734 179.3018 -0.6073 -0.8558 179.2351 -179.4892 0.81 0.6689 -179.0319 66.5693 -112.8776 -113.4027 67.1504 -179.1962 0.9118 0.7741 -179.1179 173.2173 -5.7451 -0.3748 -179.3371 -173.4123 5.5508 0.1898 179.1529 -179.8132 -0.0861 -0.3632 179.3639 179.6442 -0.3342 0.1966 -179.7818 0.7188 179.6961 -179.3722 -0.3949 -0.3459 -179.3229 179.3557 0.3787 9.1689 -111.1325 129.5599 -170.9335 68.7651 -50.5425 0.2624 -179.8953 -179.4629 0.3793 0.0718 -179.9131 -179.9499 0.0652 0.0063 179.8934 -179.8358 0.0514 -0.1739 179.939 179.811 -0.0761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 222 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9534 LenP2D= 30903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.23D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00463 0.00576 0.00826 0.01006 0.01227 0.01385 0.01669 0.01713 0.01815 0.01882 0.01909 0.01973 0.02029 0.02045 0.02077 0.02089 0.02090 0.02105 0.02110 0.02116 0.02117 0.02118 0.02134 0.02151 0.02193 0.02366 0.03330 0.06911 0.06935 0.07082 0.07116 0.07261 0.07403 0.15487 0.15659 0.15920 0.15975 0.15997 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16009 0.16027 0.16032 0.16084 0.16124 0.16152 0.16465 0.21985 0.21994 0.22006 0.22444 0.22867 0.23273 0.23578 0.23887 0.24967 0.25017 0.25202 0.27947 0.30477 0.31682 0.32790 0.33181 0.33351 0.33451 0.33475 0.33568 0.33633 0.33755 0.33776 0.33867 0.33952 0.34077 0.34546 0.34721 0.34838 0.34943 0.34966 0.34992 0.35051 0.35124 0.35179 0.35438 0.36442 0.37114 0.40659 0.41191 0.41704 0.42158 0.43459 0.44340 0.45244 0.45376 0.45777 0.45871 0.46287 0.47051 0.49490 0.57902 RFO step: Lambda=-1.37384284D-07. 1 2 3 0.00239174 0.00000308 0.00000000 0.00000444 0.00000414 0.00000414 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 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 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 2.64639 2.77173 2.77174 2.82685 2.68890 2.68895 2.83499 2.59815 2.70493 2.70532 2.68949 2.68732 2.65664 2.07113 2.65625 2.07201 2.06715 2.06731 2.85745 2.07868 2.66718 2.07072 2.66953 2.07080 2.09664 2.08180 2.09726 2.09752 2.08175 2.09675 2.67456 2.07137 2.67207 2.07145 2.08328 2.09615 2.09344 2.07112 2.09438 2.09542 2.09339 2.12018 2.12819 2.03473 2.05037 2.09951 2.13328 2.11966 2.11874 2.04474 2.10263 2.12026 2.06025 2.13176 2.07902 2.07231 2.13221 2.07973 2.07079 2.11152 2.10057 2.07107 2.11115 2.10025 2.07159 2.23624 2.04136 2.00525 2.11222 2.07741 2.09353 2.11279 2.07740 2.09268 1.95165 1.91090 1.95329 1.88203 1.88092 1.88236 1.95506 1.91018 1.95143 1.88178 1.88069 1.88195 2.09894 2.08984 2.09441 2.09842 2.08962 2.09512 1.96195 1.94828 1.92115 1.88255 1.88985 1.85595 2.08359 2.09985 2.09972 -0.00920 3.12184 3.13111 -0.02103 -1.04248 -3.12721 1.06981 2.10039 0.01567 -2.07050 1.07988 -3.11722 -1.03321 -2.06300 0.02309 2.10709 0.59055 -2.55940 -2.56553 0.56770 3.10597 -0.02087 -0.02187 3.13448 -3.10664 0.06800 0.02114 -3.08742 0.83033 -2.30109 -2.30273 0.84903 -3.02622 0.08638 0.10661 -3.06398 -3.14144 -0.00572 0.01027 -3.13719 3.14071 -0.02246 -0.01100 3.10902 3.13119 -0.00358 -0.02023 3.12819 -3.13800 0.03091 0.01352 -3.10076 0.00650 -3.12932 3.13339 -0.00243 -0.00502 -3.12538 3.10370 -0.01666 0.17431 -1.94385 2.28256 -2.93879 1.22624 -0.83054 0.01310 -3.12963 -3.13538 0.00508 0.00035 -3.13304 3.11439 -0.01900 0.00126 3.13535 -3.13920 -0.00511 -0.00791 3.14119 3.12547 -0.00863 -0.00002 0.00003 0.00003 -0.00005 0.00002 0.00003 0.00002 0.00001 0.00000 0.00004 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00005 -0.00002 0.00007 0.00001 0.00003 -0.00004 0.00002 0.00006 -0.00008 0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00004 0.00002 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-0.00013 -0.00027 0.00380 0.00399 0.00386 -0.00184 -0.00190 -0.00157 -0.00163 0.00062 0.00073 0.00036 0.00047 -0.00062 -0.00048 -0.00036 -0.00022 0.00253 0.00260 0.00259 0.00265 0.00006 0.00002 0.00000 -0.00004 -0.00023 -0.00053 -0.00047 -0.00078 0.00023 0.00069 0.00048 0.00094 0.00013 0.00006 0.00007 0.00000 0.00001 -0.00023 0.00007 -0.00017 0.00006 0.00035 -0.00005 0.00025 -0.00006 -0.00052 -0.00019 -0.00064 -0.00167 -0.00172 -0.00171 -0.00164 -0.00169 -0.00168 -0.00015 -0.00011 -0.00008 -0.00004 -0.00012 -0.00017 0.00012 0.00007 0.00010 0.00011 0.00006 0.00007 0.00004 0.00002 0.00009 0.00007 2.64626 2.77188 2.77187 2.82647 2.68896 2.68909 2.83512 2.59818 2.70490 2.70544 2.68950 2.68725 2.65664 2.07116 2.65619 2.07203 2.06717 2.06733 2.85743 2.07869 2.66717 2.07075 2.66962 2.07083 2.09674 2.08175 2.09717 2.09765 2.08172 2.09664 2.67462 2.07138 2.67205 2.07147 2.08329 2.09613 2.09353 2.07111 2.09427 2.09540 2.09352 2.12021 2.12847 2.03443 2.05045 2.10006 2.13265 2.11978 2.11878 2.04458 2.10273 2.12014 2.06027 2.13195 2.07907 2.07207 2.13236 2.07995 2.07041 2.11158 2.10059 2.07100 2.11122 2.10016 2.07161 2.23628 2.04167 2.00491 2.11222 2.07740 2.09355 2.11280 2.07737 2.09270 1.95170 1.91087 1.95328 1.88211 1.88084 1.88237 1.95517 1.91020 1.95131 1.88187 1.88065 1.88189 2.09895 2.08984 2.09439 2.09841 2.08958 2.09517 1.96218 1.94836 1.92108 1.88243 1.88974 1.85594 2.08357 2.09984 2.09976 -0.01142 3.11988 3.13302 -0.01887 -1.03963 -3.12446 1.07258 2.09912 0.01430 -2.07185 1.07955 -3.11735 -1.03348 -2.05920 0.02708 2.11095 0.58871 -2.56130 -2.56711 0.56607 3.10659 -0.02014 -0.02151 3.13495 -3.10725 0.06752 0.02078 -3.08764 0.83286 -2.29850 -2.30014 0.85168 -3.02616 0.08640 0.10661 -3.06402 3.14152 -0.00624 0.00980 -3.13797 3.14094 -0.02177 -0.01052 3.10996 3.13132 -0.00352 -0.02016 3.12819 -3.13799 0.03068 0.01359 -3.10093 0.00656 -3.12897 3.13334 -0.00218 -0.00508 -3.12589 3.10351 -0.01730 0.17265 -1.94557 2.28085 -2.94043 1.22454 -0.83222 0.01294 -3.12974 -3.13546 0.00504 0.00023 -3.13321 3.11451 -0.01894 0.00135 3.13546 -3.13914 -0.00504 -0.00787 3.14121 3.12555 -0.00856 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000016 0.007802 0.002391 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.732535e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 4 13 14 3 6 7 5 10 8 9 11 12 8 19 9 20 21 22 17 23 15 24 16 25 26 27 28 29 30 31 18 32 18 33 34 35 36 37 1.4004 1.4667 1.4667 1.4959 1.4229 1.4229 1.5002 1.3749 1.4314 1.4316 1.4232 1.4221 1.4058 1.096 1.4056 1.0965 1.0939 1.094 1.5121 1.1 1.4114 1.0958 1.4127 1.0958 1.1095 1.1016 1.1098 1.11 1.1016 1.1096 1.4153 1.0961 1.414 1.0962 1.1024 1.1092 1.1078 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 13 3 3 6 2 2 5 1 1 8 3 3 11 2 2 8 2 2 9 4 4 6 4 4 7 3 3 17 5 5 15 5 5 16 1 1 1 26 26 27 1 1 1 29 29 30 11 11 18 12 12 18 10 10 10 34 34 35 15 15 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 13 14 14 6 7 7 5 10 10 8 9 9 11 12 12 8 19 19 9 20 20 6 21 21 7 22 22 17 23 23 15 24 24 16 25 25 26 27 28 27 28 28 29 30 31 30 31 31 18 32 32 18 33 33 34 35 36 35 36 36 16 37 37 119.999 120.0588 119.9422 121.4772 121.9364 116.5815 117.4774 120.2928 122.228 121.4473 121.3948 117.1552 120.4718 121.482 118.0438 122.1407 119.1193 118.7347 122.1664 119.1599 118.6474 120.9813 120.3541 118.6638 120.9601 120.3355 118.6931 128.1273 116.9615 114.8926 121.0215 119.027 119.9503 121.0538 119.0263 119.9015 111.8216 109.4864 111.9152 107.8326 107.7686 107.8514 112.0165 109.4453 111.8088 107.8181 107.7555 107.8276 120.2602 119.7389 120.0009 120.2305 119.7262 120.0416 112.4117 111.6284 110.0735 107.8621 108.2806 106.3383 119.3809 120.3124 120.3053 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 13 13 14 14 4 4 4 14 14 14 4 4 4 13 13 13 6 6 7 7 3 3 7 7 3 3 6 6 2 2 10 10 2 2 5 5 1 1 9 9 1 1 8 8 3 3 12 12 3 3 11 11 2 2 19 19 2 2 20 20 3 3 3 23 23 23 5 5 24 24 5 5 25 25 11 11 32 32 12 12 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 4 4 4 4 13 13 13 13 13 13 14 14 14 14 14 14 3 3 3 3 6 6 6 6 7 7 7 7 5 5 5 5 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 8 9 8 9 26 27 28 26 27 28 29 30 31 29 30 31 5 10 5 10 8 19 8 19 9 20 9 20 11 12 11 12 17 23 17 23 6 21 6 21 7 22 7 22 15 24 15 24 16 25 16 25 4 21 4 21 4 22 4 22 34 35 36 34 35 36 18 32 18 32 18 33 18 33 16 37 16 37 15 37 15 -0.5273 178.8684 179.3992 -1.2052 -59.7298 -179.1757 61.2957 120.3437 0.8978 -118.6308 61.8726 -178.6033 -59.1988 -118.201 1.3231 120.7276 33.836 -146.6429 -146.9943 32.5268 177.9588 -1.1956 -1.2532 179.5924 -177.9971 3.8959 1.2111 -176.8959 47.5744 -131.843 -131.9368 48.6458 -173.3897 4.949 6.1081 -175.5532 180.0088 -0.3275 0.5886 -179.7478 179.9494 -1.287 -0.63 178.1335 179.4041 -0.2052 -1.1589 179.2319 -179.7943 1.7708 0.7747 -177.6602 0.3725 -179.2967 179.5301 -0.1392 -0.2874 -179.0708 177.829 -0.9545 9.9874 -111.3743 130.781 -168.3803 70.2581 -47.5866 0.7503 -179.3144 -179.644 0.2913 0.0202 -179.5102 178.4415 -1.0889 0.0722 179.6424 -179.8629 -0.2927 -0.453 179.9768 179.076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1885999999999 AuxInfo=1/0/N:17,13,14,10,18,15,16,11,12,6,7,8,9,5,2,4,3,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/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/rA:37NC3C3C3C3C3C3C3C3C3C3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s3;s2;s2;s4s6;s4s7;s3;s5;s5;s1;s1;s11;s12;s10;s15s16;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.254922 0.000000 5.733921 1.479412 0.000000 1.429608 2.829730 4.309124 0.000000 6.486002 2.501734 1.483128 5.121495 0.000000 3.741412 1.404586 2.503196 2.435871 3.019532 0.000000 3.740691 1.403570 2.506724 2.436068 3.655563 2.417106 0.000000 2.471376 2.432340 3.785051 1.414662 4.352844 1.391622 2.795437 0.000000 2.468892 2.432305 3.788151 1.413966 4.818356 2.795392 1.392598 2.431164 0.000000 6.551855 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.15932 0.83093 0.82485 0.77063 0.91984 1.11666 0.98949 0.08919 0.31358 0.15722 1.17429 0.81383 0.74998 0.44084 0.89642 0.84582 0.88699 -0.08443 0.08016 -0.14742 1.17431 0.81382 0.75172 0.40062 0.89714 0.92764 0.80020 -0.13245 -0.08173 0.23803 1.17441 0.81403 0.76672 0.33071 0.83670 0.82778 0.90673 -0.05927 0.04276 -0.10463 1.17434 0.81377 0.75189 0.47302 0.84470 0.87264 0.89570 0.03507 -0.01208 -0.13710 1.17436 0.81390 0.75056 0.56202 0.92198 0.81611 0.88903 0.10842 0.19694 0.20083 1.17436 0.81392 0.74986 0.55843 0.91347 0.82061 0.89244 0.11439 0.24487 0.18975 1.17429 0.81404 0.74680 0.52040 0.91420 0.84430 0.89149 0.06391 0.24509 0.14233 1.17429 0.81404 0.74573 0.52597 0.92328 0.84221 0.88434 0.10775 0.19931 0.14891 1.17439 0.81402 0.74920 0.52286 0.90620 0.92989 0.76956 0.09815 0.09405 0.26887 1.17437 0.81394 0.75267 0.54684 0.85553 0.86382 0.90651 0.16437 0.10954 0.22368 1.17436 0.81396 0.75187 0.53978 0.84494 0.88402 0.90058 0.14045 0.17986 0.18456 1.17427 0.81434 0.73405 0.70211 0.92409 0.92954 0.82939 0.20286 0.20869 0.12889 1.17427 0.81433 0.73414 0.70148 0.87123 0.90927 0.90223 0.16654 0.19829 0.17424 1.17439 0.81411 0.75580 0.50761 0.84478 0.87691 0.89979 0.10067 0.16233 0.08693 1.17438 0.81412 0.75476 0.51112 0.84931 0.86810 0.90542 0.16465 0.04952 0.14422 1.17417 0.81430 0.72489 0.70866 0.89388 0.93132 0.91889 0.15647 0.22978 0.20331 1.17438 0.81414 0.75445 0.52358 0.85493 0.87878 0.88854 0.18777 0.15178 0.02292 0.51882 0.23786 0.51929 0.23254 0.52062 0.25838 0.52076 0.26026 0.51928 0.24052 0.51833 0.23351 0.51931 0.23077 0.51458 0.25275 0.51362 0.26174 0.51360 0.26408 0.51480 0.25406 0.51362 0.26169 0.51358 0.26389 0.51984 0.25191 0.52026 0.25130 0.51111 0.23988 0.51067 0.26671 0.51177 0.26719 0.52010 0.24978 -1.8993 -0.1595 -0.4018 1.9479 -88.3569 -105.0512 -101.6068 0.9493 -1.9628 -3.0259 9.9814 -6.7129 -3.2685 0.9493 -1.9628 -3.0259 -79.5433 -3.3358 -1.8884 25.8959 25.7317 -15.0849 7.7944 1.5485 2.3170 15.3315 -5718.8609 -1308.6523 -646.6670 135.8406 98.9560 127.6650 117.5191 157.6362 114.4593 -1209.3046 -1091.0055 -322.5276 -2.9441 93.2897 44.3308 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 0 218.1885999999999 AuxInfo=1/0/N:17,13,14,10,18,15,16,11,12,6,7,8,9,5,2,4,3,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/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/rA:37NC3C3C3C3C3C3C3C3C3C3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s3;s2;s2;s4s6;s4s7;s3;s5;s5;s1;s1;s11;s12;s10;s15s16;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.300141 0.000000 5.795584 1.495902 0.000000 1.400410 2.899735 4.395255 0.000000 6.633590 2.561106 1.500211 5.267319 0.000000 3.753267 1.422907 2.546615 2.469195 3.025249 0.000000 3.752645 1.422929 2.552328 2.468939 3.817542 2.421028 0.000000 2.470142 2.475768 3.846268 1.431388 4.408156 1.405833 2.808860 0.000000 2.469689 2.475913 3.850100 1.431595 4.990124 2.809301 1.405626 2.443119 0.000000 6.587116 2.490561 1.374883 5.217592 2.518110 3.726605 3.017649 4.911491 4.393031 0.000000 6.622560 3.090319 2.538045 5.349081 1.423215 3.272589 4.223685 4.467964 5.210928 3.673851 0.000000 7.770030 3.739296 2.549739 6.418953 1.422070 4.044034 5.035873 5.434981 6.214999 3.133144 2.439445 0.000000 1.466734 5.191605 6.650686 2.483228 7.268806 4.286759 4.951750 2.880971 3.808192 7.587780 7.156388 8.298916 0.000000 1.466743 5.192074 6.653100 2.483983 7.653575 4.952791 4.286901 3.808960 2.881359 7.246436 7.671179 8.850216 2.539725 0.000000 7.735751 4.449222 3.839098 6.536288 2.467403 4.407273 5.619331 5.525687 6.541543 4.884984 1.411412 2.819660 8.094404 8.858486 0.000000 8.736802 4.922274 3.848081 7.436174 2.467878 5.004859 6.253818 6.330956 7.366726 4.494804 2.820319 1.412655 9.117613 9.896432 2.442578 0.000000 8.095204 3.939255 2.596900 6.722237 3.112291 5.101656 4.478859 6.360877 5.868563 1.512099 4.267916 3.220177 9.084566 8.730365 5.211217 4.398178 0.000000 8.729862 5.217576 4.358310 7.495513 2.858142 5.164810 6.505521 6.378745 7.514867 5.224765 2.451220 2.450793 9.033416 9.908231 1.415314 1.414000 5.271734 0.000000 4.626275 2.177998 2.755892 3.451771 2.715985 1.095997 3.419988 2.158486 3.905209 4.021268 2.941873 3.471016 4.903653 5.921136 3.830618 4.247055 5.213884 4.408004 0.000000 4.624958 2.178842 2.767142 3.451201 4.126875 3.420174 1.096462 3.904647 2.157727 2.771330 4.609481 5.308364 5.919432 4.903051 6.016641 6.569687 4.071629 6.875429 4.335268 0.000000 2.726354 3.450857 4.701942 2.197264 5.033381 2.155981 3.902357 1.093888 3.446017 5.835450 4.981228 5.923618 2.534633 4.186588 5.837450 6.656405 7.239171 6.626735 2.457446 4.998178 0.000000 2.725346 3.451199 4.708000 2.197325 5.923333 3.902669 2.156187 3.445766 1.093976 5.046085 6.129626 7.165594 4.185298 2.534772 7.474255 8.345803 6.455885 8.487914 4.998643 2.456581 4.370513 0.000000 6.244687 2.648315 2.114628 4.952554 3.493026 3.946862 2.693625 4.911703 3.965981 1.099988 4.572831 4.161854 7.359866 6.734126 5.862098 5.549427 2.212834 6.277512 4.461428 2.263434 5.902226 4.459428 0.000000 5.957222 2.851385 2.736259 4.743843 2.177087 3.066661 3.723425 4.049662 4.571187 3.898809 1.095778 3.432335 6.560641 6.921803 2.176484 3.916083 4.701104 3.443127 3.044684 4.127437 4.634464 5.421258 4.623764 0.000000 8.040856 3.995463 2.756224 6.688906 2.176085 4.395928 5.215858 5.767250 6.419891 2.950899 3.432299 1.095822 8.612258 9.075667 3.915192 2.177113 2.874369 3.442192 3.895151 5.420591 6.287497 7.336006 3.878531 4.337141 0.000000 2.142920 5.226480 6.628903 2.815206 7.041061 4.197049 5.165716 2.865155 4.166813 7.704127 6.731637 8.083473 1.109496 3.289002 7.537316 8.763214 9.162938 8.524084 4.676977 6.166556 2.328404 4.663144 7.623783 6.108379 8.523895 0.000000 2.107826 6.209563 7.686320 3.389909 8.345810 5.371269 5.832455 3.966576 4.577233 8.573518 8.207088 9.394295 1.101639 2.576878 9.138438 10.215533 10.079330 10.106902 6.005264 6.730954 3.623024 4.738718 8.276728 7.563199 9.698370 1.786951 0.000000 2.144322 5.242543 6.634295 2.827329 7.224921 4.214859 5.186977 2.880421 4.186186 7.556094 7.258177 8.107800 1.109821 3.279878 8.162910 8.923355 9.034026 8.956952 4.691330 6.200665 2.335760 4.691177 7.339466 6.814262 8.327645 1.792827 1.787428 0.000000 2.145684 5.254045 6.660854 2.833822 7.646917 5.192559 4.221714 4.189141 2.885628 7.231767 7.546142 8.934596 3.278438 1.109962 8.737077 9.961156 8.669112 9.880776 6.201015 4.690764 4.688042 2.330707 6.744425 6.691819 9.237575 3.760953 3.335617 4.163183 0.000000 2.107296 6.209419 7.687389 3.389899 8.632874 5.832712 5.371103 4.577162 3.966705 8.317631 8.598137 9.808009 2.576184 1.101612 9.726808 10.810069 9.809076 10.781398 6.731947 6.004644 4.739099 3.623361 7.808967 7.841574 10.042984 3.365347 2.136412 3.336454 1.787143 0.000000 2.142815 5.218339 6.611681 2.812483 7.765175 5.164588 4.192903 4.167547 2.863081 7.015954 7.972264 8.905130 3.291206 1.109553 9.237594 10.053159 8.473954 10.210391 6.171837 4.678510 4.670768 2.335986 6.362724 7.296689 9.004003 4.173472 3.367669 3.765692 1.792837 1.786919 0.000000 7.990472 5.128421 4.711448 6.894716 3.455938 4.987116 6.182140 5.929839 6.973196 5.794328 2.174493 3.915766 8.272721 9.095135 1.096123 3.437837 6.159702 2.180826 4.468071 6.598188 6.158945 7.862574 6.725134 2.502213 5.011283 7.597683 9.267087 8.438791 8.897473 9.908587 9.584630 0.000000 9.647944 5.844405 4.723763 8.356322 3.456067 5.900489 7.183154 7.215523 8.306450 5.203337 3.916396 2.175510 9.981806 10.828680 3.438318 1.096167 4.907324 2.180116 5.087207 7.478030 7.485093 9.290341 6.235819 5.012133 2.502539 9.651338 11.082306 9.704506 10.946056 11.732165 10.943646 4.347410 0.000000 8.536206 4.258266 2.787973 7.140144 2.741614 5.285622 4.998403 6.626033 6.397071 2.184692 3.751750 2.654673 9.437426 9.271983 4.471892 3.606115 1.102425 4.417518 5.226997 4.695265 7.430999 7.063325 3.124808 4.337833 2.537929 9.390061 10.466768 9.403897 9.172593 10.341147 9.128815 5.413178 4.111971 0.000000 8.628792 4.564441 3.273798 7.276169 3.748563 5.613040 5.149628 6.863671 6.486829 2.180203 5.041942 3.507327 9.570187 9.286010 5.896255 4.655000 1.109236 5.741064 5.641314 4.802366 7.687370 7.084685 2.654620 5.585818 2.824066 9.714998 10.567034 9.404023 9.329885 10.344368 8.947231 6.911172 4.949139 1.787711 0.000000 8.515113 4.541804 3.352103 7.180230 3.990871 5.833669 4.786856 7.007118 6.154714 2.159523 4.977899 4.243769 9.618577 8.990023 5.944468 5.349516 1.107800 6.110164 6.082311 4.140698 7.957415 6.578932 2.495061 5.255938 3.968386 9.733057 10.564904 9.654779 8.829242 10.086169 8.683394 6.805925 5.867642 1.791289 1.774536 0.000000 9.638197 6.283373 5.454292 8.451155 3.954128 6.142403 7.569398 7.292058 8.538952 6.298249 3.445169 3.445008 9.847275 10.848542 2.184054 2.182794 6.250345 1.095987 5.327977 7.949891 7.441296 9.515807 7.360236 4.349347 4.348626 9.265346 10.906238 9.762687 10.815626 11.686236 11.200053 2.516558 2.515831 5.333690 6.674114 7.062264 0.000000 0.8271285 0.2027431 0.1733815 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= 215 215 215 215 215 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9466 LenP2D= 30640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.94D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 214 214 214 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -712.632205076541 -712.749905046114 -0.117699969573 -712.920567898965 -0.170662852851 -712.920566726838 0.000001172126 -712.939549671755 -0.018982944916 -712.940070443258 -0.000520771503 -712.940144297603 -0.000073854346 -712.940153386224 -0.000009088621 -712.940318844553 -0.000165458329 -712.940319062770 -0.000000218217 -712.940319474672 -0.000000411902 -712.940319807387 -0.000000332715 -712.940319831057 -0.000000023669 -712.940319833294 -0.000000002237 -712.940319833402 -0.000000000108 -712.940319833464 -0.000000000063 -712.940319833 16 7.098088369365e+02 -4.065369170657e+03 1.437652291944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.47241694e-01 -6.27446953e-02 -1.58098774e-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 7 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 -0.012615019 -0.015108907 -0.011518966 0.008430261 -0.004590509 0.002357961 -0.009883968 0.012568504 -0.001433354 -0.013649092 0.012894135 0.005617150 -0.002716537 -0.009534681 -0.001320669 0.003358151 0.003886263 -0.003917938 -0.001294115 -0.005265229 0.003489035 -0.002986871 0.003191054 -0.004963881 -0.005164937 -0.002226344 0.003574036 0.004813579 -0.015375998 0.003254640 -0.003790071 0.002197518 0.004287139 0.001403003 -0.002491290 -0.003458695 0.005899403 0.012318860 0.008450774 0.005685415 0.012360891 0.008417694 0.001106964 0.007033937 0.007742421 0.006078002 0.000543128 -0.009063991 0.012183421 -0.001977796 0.001642622 0.007073752 0.007026216 -0.002074067 0.001950083 0.000841262 -0.002228799 0.002226305 -0.002084929 0.002731121 -0.000239744 0.001277106 -0.002941564 -0.001093848 -0.001330864 0.002744265 -0.006507015 0.000149851 -0.000727841 -0.002715115 -0.000388136 0.003569393 -0.001304742 -0.003981126 -0.003149815 -0.002751846 -0.000436435 -0.000290106 -0.000812657 -0.000450578 0.001578420 0.000059570 -0.006446168 -0.003727415 -0.002755284 0.000035078 -0.001034606 -0.000279507 0.001236853 -0.001234241 0.000128145 -0.006347199 -0.003889053 0.001044715 0.003624021 0.003599549 0.003001360 0.000257308 -0.004568625 0.000456751 0.002441626 -0.000582862 0.001373615 -0.005077770 -0.003612445 0.000306994 -0.004948589 0.003635966 0.003980879 0.004178936 -0.000953254 0.015375998 0.005460519 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -712.954153541909 -712.954190413401 -0.000036871492 -712.954190486107 -0.000000072706 -712.954190555955 -0.000000069849 -712.954190642236 -0.000000086280 -712.954190645809 -0.000000003573 -712.954190646015 -0.000000000206 -712.954190646046 -0.000000000031 -712.954190646047 -0.000000000001 -712.954190646 9 7.090910288819e+02 -4.037573239272e+03 1.424198356441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.017653 -9.936326 -9.928217 -9.927886 -9.905881 -9.899075 -9.898704 -9.898297 -9.898287 -9.895902 -9.894800 -9.891887 -9.890376 -9.888828 -9.888772 -9.888019 -9.887727 -9.879626 -0.862251 -0.773888 -0.756695 -0.717948 -0.672415 -0.670216 -0.664370 -0.661938 -0.649573 -0.616836 -0.578244 -0.545344 -0.535060 -0.525697 -0.512186 -0.479428 -0.469564 -0.442003 -0.430409 -0.420234 -0.411302 -0.399063 -0.390383 -0.387728 -0.376651 -0.364621 -0.364232 -0.362501 -0.360272 -0.355424 -0.351012 -0.339800 -0.337322 -0.317217 -0.314238 -0.311983 -0.305539 -0.290936 -0.284862 -0.274256 -0.255198 -0.227237 -0.218083 -0.211064 -0.192095 -0.150184 -0.046615 -0.031957 -0.021504 -0.018811 0.036634 0.072733 0.082740 0.096862 0.102062 0.102450 0.105204 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1.167341 1.175597 1.194454 1.203961 1.256708 1.272910 1.312119 1.332383 1.343489 1.376620 1.410995 1.495081 1.511091 1.575063 22.294471 22.431966 22.526867 22.532263 22.565076 22.571813 22.595198 22.605632 22.613322 22.635992 22.673428 22.682367 22.698255 22.757179 22.761487 22.787761 22.806771 31.558565 22.047476 15.957144 15.957943 15.957965 15.954184 15.955921 15.955889 15.954565 15.956065 15.954436 15.954404 15.953945 15.954395 15.954016 15.954673 15.955982 15.954563 15.956562 1.826325 1.476410 1.508972 1.528166 1.474444 1.545876 1.614094 1.575389 1.577344 1.515182 1.599305 1.421650 1.451447 1.496329 1.519355 1.191778 1.136204 1.255375 1.351061 1.233411 0.999286 1.310901 1.201385 1.328127 1.366565 1.159837 1.159401 0.994933 1.204688 1.356582 1.002484 1.346786 1.176965 1.127354 1.017467 1.129002 1.399650 1.338930 1.427639 1.432450 1.225680 1.207357 1.133374 1.139708 1.291321 1.479395 1.400902 1.340098 1.492611 1.413470 1.595292 1.426489 1.127779 1.186422 1.225732 1.091027 1.567106 1.118197 1.389338 1.265554 1.244719 1.193863 1.149161 0.855385 1.147423 1.115180 1.085361 1.191110 1.224415 1.153551 1.080069 1.399361 1.273458 1.313937 1.060769 1.458331 1.548951 1.118786 1.290547 1.058768 1.330476 1.388124 1.521967 1.122289 1.333089 1.470100 1.411585 1.412088 1.446772 1.484552 2.000057 1.551121 1.946277 1.064220 1.403360 1.689606 1.663043 1.751069 1.823189 1.574240 1.527215 1.875831 1.708564 1.491825 1.259191 1.713964 1.727425 1.650685 2.149685 2.226579 1.854064 1.602394 1.831436 1.941089 1.986944 1.974910 2.298356 2.086080 2.164587 1.986795 1.801881 1.814401 2.319725 2.132290 2.080527 2.098414 2.070321 1.755992 2.325194 2.281850 2.724953 2.676114 1.998877 2.632876 2.517282 2.597007 2.037983 2.092116 2.311442 2.707028 2.427194 2.277187 2.103107 2.370243 2.967251 2.571340 2.861467 2.926308 2.890216 2.983498 2.865611 2.793681 2.840291 2.964669 2.897620 3.008439 2.689475 3.069384 2.541644 3.081592 2.818414 2.711406 2.672295 2.625986 2.699186 2.756787 2.771041 2.746730 2.641405 2.686436 2.759293 2.776558 2.730663 2.694151 2.661656 2.791818 2.724747 2.784093 2.793889 3.168098 2.932395 3.891761 57.410599 57.406619 57.395631 57.406153 57.406034 57.394281 57.407851 57.406518 57.404082 57.394764 57.392075 57.398297 57.401241 57.397839 57.394851 57.382182 57.380564 80.069729 7.090910288819D+02 PT3085.600S 2018-04-10T06:06:59.000+02:00 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 N 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 -0.171704 0.343510 0.210708 0.464061 0.288050 -0.434154 -0.472104 -0.356838 -0.365832 -0.327185 -0.411279 -0.414381 -0.648211 -0.646025 -0.223317 -0.235589 -0.755660 -0.251282 0.243316 0.248168 0.221004 0.218972 0.240200 0.248162 0.249920 0.232670 0.224647 0.222320 0.231148 0.224685 0.222528 0.228256 0.228436 0.249012 0.222624 0.221046 0.230117 0.00000 -9.89908 -9.89870 -9.89830 -9.89829 -9.89590 -9.89480 -9.89189 -9.89038 -9.88883 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0.44454 0.45251 0.45872 0.46333 0.47579 0.48510 0.50659 0.51513 0.52638 0.53010 0.54870 0.55179 0.57800 0.58550 0.59448 0.60893 0.61695 0.62859 0.63653 0.64293 0.65314 0.66799 0.68380 0.68779 0.69069 0.72153 0.76277 0.77196 0.79129 0.80736 0.84101 0.86594 0.89610 0.91392 0.92086 0.92896 0.94242 0.94808 0.97808 0.98343 1.00351 1.01544 1.02833 1.04633 1.05629 1.06707 1.08065 1.09227 1.09828 1.10636 1.10778 1.12270 1.13608 1.15369 1.16734 1.17560 1.19445 1.20396 1.25671 1.27291 1.31212 1.33238 1.34349 1.37662 1.41100 1.49508 1.51109 1.57506 22.29447 22.43197 22.52687 22.53226 22.56508 22.57181 22.59520 22.60563 22.61332 22.63599 22.67343 22.68237 22.69825 22.75718 22.76149 22.78776 22.80677 31.55857 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 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-0.33977 -2.87377 1.84569 -0.70749 1.01726 -0.16970 0.19205 0.02930 -0.74773 -0.46536 -0.17969 0.12390 -0.66423 0.17948 -0.14860 0.45364 0.10350 0.36118 0.17761 -0.02405 -0.39515 -0.96573 0.13959 0.29011 0.23913 -0.21641 -0.18311 0.03592 0.07075 0.07244 -0.25671 0.12585 -0.47059 0.81423 1.37686 0.83675 -0.00132 1.43718 -0.77483 -0.16702 -1.53597 -0.15722 1.82459 2.62382 -0.48993 -0.57790 0.24318 -0.53958 -0.17537 0.61520 -2.00959 0.04352 -0.07271 0.09185 0.02242 0.05424 -0.00360 0.00182 -0.00789 -0.07908 0.05150 -0.00102 0.04303 0.06382 0.03557 -0.00970 -0.01217 -0.02926 0.01072 -0.00285 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.15906 0.83125 0.80590 0.69865 0.95053 1.06619 1.08329 0.09339 0.22210 0.24182 1.17432 0.81389 0.74612 0.47339 0.89067 0.86356 0.85664 -0.08626 0.00182 -0.06209 1.17437 0.81387 0.75219 0.40846 0.88516 0.91368 0.79537 -0.13166 -0.10096 0.22326 1.17442 0.81408 0.76502 0.33185 0.83141 0.86535 0.86931 -0.07638 0.01919 0.00840 1.17438 0.81382 0.75008 0.49776 0.86140 0.89075 0.83817 -0.00304 -0.07034 -0.01504 1.17439 0.81392 0.74986 0.57897 0.92265 0.84529 0.84047 0.10705 0.17099 0.20510 1.17439 0.81394 0.74880 0.57492 0.91308 0.84373 0.85177 0.10222 0.22986 0.19367 1.17431 0.81409 0.74429 0.53771 0.90899 0.86976 0.85744 0.03864 0.22130 0.19748 1.17431 0.81408 0.74353 0.54338 0.92241 0.85365 0.85937 0.09278 0.16834 0.19492 1.17442 0.81405 0.74581 0.55896 0.89937 0.91584 0.76654 0.08529 0.09891 0.27566 1.17440 0.81396 0.75257 0.55973 0.87852 0.88606 0.84228 0.17381 0.07926 0.23679 1.17440 0.81398 0.75176 0.56038 0.85668 0.90935 0.84305 0.11999 0.18449 0.19111 1.17426 0.81439 0.73338 0.70367 0.93375 0.85831 0.89283 0.21829 0.14777 0.17032 1.17426 0.81439 0.73337 0.70349 0.86923 0.92321 0.89232 0.17256 0.19441 0.16969 1.17442 0.81414 0.75441 0.52335 0.85965 0.90654 0.83831 0.05583 0.16489 0.13943 1.17441 0.81414 0.75375 0.52692 0.87066 0.88876 0.84631 0.17712 0.00146 0.18698 1.17421 0.81432 0.72305 0.72328 0.88750 0.92450 0.91249 0.16298 0.22969 0.20826 1.17442 0.81417 0.75422 0.53811 0.86938 0.89851 0.83399 0.15398 0.10154 0.11044 0.51595 0.23757 0.51704 0.24817 0.51840 0.24804 0.51846 0.24934 0.51728 0.26245 0.51513 0.22864 0.51664 0.23545 0.51103 0.25591 0.51358 0.27186 0.51096 0.25646 0.51103 0.25800 0.51357 0.27157 0.51098 0.25536 0.51646 0.25985 0.51661 0.25974 0.50991 0.23807 0.50702 0.27319 0.50852 0.27133 0.51626 0.25794 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 N 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 -0.152174 0.327948 0.266240 0.397352 0.262057 -0.408682 -0.446382 -0.364004 -0.366768 -0.334854 -0.397391 -0.405185 -0.646979 -0.646918 -0.230974 -0.240513 -0.760282 -0.248757 0.246482 0.234788 0.233567 0.232199 0.220272 0.256234 0.247909 0.233054 0.214567 0.232582 0.230976 0.214862 0.233664 0.223694 0.223647 0.252019 0.219788 0.220154 0.225805 0.00000 -1.10810240e+00 2.70510325e-01 3.06036046e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8165 0.6876 0.0778 2.9003 -83.1911 -100.7645 -106.7772 -3.4225 -5.1079 -2.9418 13.7198 -3.8535 -9.8662 -3.4225 -5.1079 -2.9418 -98.7023 11.1093 7.9323 17.4713 33.0237 -9.4838 5.0513 0.5703 9.1012 14.6491 -5767.9814 -1434.9418 -547.6827 50.5915 84.5391 115.5279 152.3013 255.1165 154.7910 -1246.3248 -1144.2627 -330.3405 4.8245 102.7833 27.6202 0 -712.9541906 6.118E-9 2.628E-5 10.200323,-2.8650164,-7.3353067,-2.544535,-3.797572,-2.1871865 C01 [X(C17H19N1)] -1.1081024 0.2705103 0.0306036 @ -0.000019789 -0.000021669 -0.000001738 0.000119815 -0.000035882 -0.000025397 -0.000136417 0.000015594 0.000007085 -0.000052409 0.000057776 -0.000015593 0.000022163 -0.000007873 0.000026130 -0.000028242 -0.000005064 0.000025097 -0.000027470 0.000026108 -0.000020018 0.000017677 0.000012626 0.000003691 0.000051254 -0.000035470 0.000049553 0.000047998 0.000051072 -0.000007979 0.000024796 0.000000027 0.000004827 -0.000026890 -0.000009882 -0.000008953 0.000008080 -0.000006675 -0.000035702 -0.000000901 -0.000024854 -0.000010577 -0.000015045 -0.000004687 0.000005647 0.000010763 0.000015867 0.000001532 -0.000059504 0.000002819 -0.000022408 0.000021727 0.000000784 -0.000009003 -0.000004657 0.000003958 -0.000011271 -0.000021605 -0.000007234 0.000006844 -0.000007532 -0.000004724 -0.000014600 -0.000019680 -0.000011162 -0.000024470 0.000022282 -0.000035862 -0.000010103 -0.000002510 -0.000001921 0.000006760 -0.000000301 -0.000001507 -0.000002305 0.000023526 0.000028871 -0.000005947 0.000013495 0.000005098 0.000000933 -0.000007506 0.000014901 0.000012489 -0.000001283 -0.000000560 0.000026310 0.000004724 -0.000003449 0.000004723 -0.000000042 0.000010656 0.000006973 0.000000229 0.000002966 0.000002712 0.000003818 -0.000005165 0.000000529 0.000024003 -0.000018902 -0.000006069 0.000008327 -0.000004247 0.000006584 0.000006553 -0.000001577 0.000026846 0.000000554 -0.000000757 0.000006869 218.1885999999999 AuxInfo=1/0/N:17,13,14,10,18,15,16,11,12,6,7,8,9,5,2,4,3,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/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/rA:37NC3C3C3C3C3C3C3C3C3C3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s3;s2;s2;s4s6;s4s7;s3;s5;s5;s1;s1;s11;s12;s10;s15s16;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000292244 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 218.1885999999999 0 1 AuxInfo=1/0/N:17,13,14,10,18,15,16,11,12,6,7,8,9,5,2,4,3,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/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/rA:37NC3C3C3C3C3C3C3C3C3C3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s3;s2;s2;s4s6;s4s7;s3;s5;s5;s1;s1;s11;s12;s10;s15s16;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32097.inp" -scrdir="/scratch/" chk=000292244-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 000292244 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 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000173 0.000052 0.020638 0.006341 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.876117e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1191.3296750584 218 508 218 64 64 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 37 37 37 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 0 218.1885999999999 AuxInfo=1/0/N:17,13,14,10,18,15,16,11,12,6,7,8,9,5,2,4,3,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/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/rA:37NC3C3C3C3C3C3C3C3C3C3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s3;s2;s2;s4s6;s4s7;s3;s5;s5;s1;s1;s11;s12;s10;s15s16;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.300141 0.000000 5.795585 1.495903 0.000000 1.400409 2.899736 4.395255 0.000000 6.633591 2.561107 1.500210 5.267320 0.000000 3.753267 1.422907 2.546615 2.469196 3.025250 0.000000 3.752645 1.422929 2.552328 2.468939 3.817542 2.421027 0.000000 2.470141 2.475768 3.846269 1.431388 4.408157 1.405834 2.808860 0.000000 2.469690 2.475912 3.850100 1.431596 4.990124 2.809301 1.405626 2.443119 0.000000 6.587117 2.490561 1.374884 5.217592 2.518110 3.726604 3.017649 4.911492 4.393032 0.000000 6.622560 3.090320 2.538045 5.349081 1.423215 3.272589 4.223685 4.467964 5.210929 3.673851 0.000000 7.770030 3.739297 2.549739 6.418953 1.422070 4.044034 5.035874 5.434982 6.214999 3.133145 2.439445 0.000000 1.466733 5.191605 6.650687 2.483228 7.268806 4.286760 4.951750 2.880970 3.808192 7.587780 7.156388 8.298916 0.000000 1.466743 5.192073 6.653100 2.483982 7.653575 4.952791 4.286900 3.808959 2.881358 7.246435 7.671179 8.850215 2.539725 0.000000 7.735751 4.449222 3.839097 6.536288 2.467402 4.407272 5.619331 5.525687 6.541543 4.884984 1.411411 2.819658 8.094404 8.858485 0.000000 8.736802 4.922274 3.848081 7.436174 2.467877 5.004859 6.253818 6.330956 7.366726 4.494804 2.820319 1.412654 9.117613 9.896431 2.442578 0.000000 8.095205 3.939256 2.596901 6.722237 3.112291 5.101656 4.478860 6.360878 5.868563 1.512099 4.267916 3.220177 9.084566 8.730365 5.211216 4.398178 0.000000 8.729862 5.217576 4.358310 7.495514 2.858142 5.164810 6.505521 6.378745 7.514868 5.224766 2.451219 2.450793 9.033417 9.908231 1.415313 1.414001 5.271734 0.000000 4.626275 2.177998 2.755892 3.451772 2.715986 1.095998 3.419988 2.158487 3.905209 4.021268 2.941873 3.471016 4.903653 5.921136 3.830617 4.247055 5.213884 4.408004 0.000000 4.624958 2.178841 2.767142 3.451201 4.126874 3.420173 1.096462 3.904647 2.157727 2.771329 4.609481 5.308363 5.919431 4.903050 6.016640 6.569686 4.071630 6.875428 4.335267 0.000000 2.726354 3.450858 4.701943 2.197265 5.033382 2.155982 3.902358 1.093889 3.446018 5.835452 4.981229 5.923618 2.534633 4.186588 5.837450 6.656406 7.239172 6.626736 2.457447 4.998178 0.000000 2.725347 3.451199 4.708000 2.197325 5.923333 3.902669 2.156186 3.445767 1.093976 5.046085 6.129626 7.165594 4.185298 2.534771 7.474254 8.345803 6.455885 8.487914 4.998643 2.456580 4.370513 0.000000 6.244687 2.648315 2.114629 4.952554 3.493026 3.946862 2.693625 4.911703 3.965981 1.099988 4.572831 4.161855 7.359865 6.734126 5.862097 5.549427 2.212835 6.277513 4.461428 2.263433 5.902227 4.459427 0.000000 5.957222 2.851385 2.736258 4.743844 2.177086 3.066661 3.723425 4.049662 4.571187 3.898809 1.095778 3.432335 6.560642 6.921802 2.176484 3.916083 4.701104 3.443127 3.044684 4.127437 4.634465 5.421258 4.623764 0.000000 8.040857 3.995464 2.756224 6.688906 2.176086 4.395929 5.215859 5.767250 6.419891 2.950899 3.432299 1.095822 8.612259 9.075667 3.915192 2.177112 2.874369 3.442193 3.895151 5.420591 6.287497 7.336006 3.878532 4.337141 0.000000 2.142920 5.226480 6.628904 2.815206 7.041061 4.197050 5.165716 2.865155 4.166813 7.704128 6.731637 8.083473 1.109497 3.289002 7.537315 8.763214 9.162939 8.524085 4.676978 6.166556 2.328404 4.663145 7.623784 6.108379 8.523896 0.000000 2.107825 6.209563 7.686320 3.389908 8.345811 5.371269 5.832455 3.966576 4.577233 8.573518 8.207088 9.394295 1.101639 2.576879 9.138438 10.215533 10.079331 10.106902 6.005264 6.730954 3.623024 4.738718 8.276727 7.563200 9.698371 1.786951 0.000000 2.144322 5.242544 6.634295 2.827329 7.224922 4.214860 5.186977 2.880421 4.186186 7.556095 7.258178 8.107800 1.109821 3.279878 8.162910 8.923356 9.034027 8.956952 4.691330 6.200665 2.335760 4.691177 7.339466 6.814263 8.327646 1.792827 1.787427 0.000000 2.145684 5.254045 6.660854 2.833822 7.646916 5.192558 4.221714 4.189140 2.885627 7.231767 7.546142 8.934595 3.278438 1.109962 8.737076 9.961155 8.669113 9.880776 6.201014 4.690764 4.688042 2.330707 6.744424 6.691818 9.237575 3.760953 3.335617 4.163183 0.000000 2.107295 6.209418 7.687389 3.389898 8.632874 5.832712 5.371102 4.577161 3.966705 8.317631 8.598137 9.808008 2.576183 1.101613 9.726808 10.810068 9.809076 10.781398 6.731946 6.004644 4.739098 3.623361 7.808966 7.841573 10.042984 3.365347 2.136411 3.336454 1.787143 0.000000 2.142816 5.218339 6.611682 2.812483 7.765175 5.164589 4.192903 4.167547 2.863081 7.015954 7.972264 8.905130 3.291206 1.109553 9.237594 10.053159 8.473954 10.210391 6.171837 4.678510 4.670768 2.335987 6.362723 7.296689 9.004003 4.173473 3.367670 3.765692 1.792838 1.786919 0.000000 7.990472 5.128422 4.711448 6.894716 3.455938 4.987116 6.182140 5.929839 6.973197 5.794329 2.174494 3.915766 8.272721 9.095135 1.096124 3.437838 6.159702 2.180826 4.468072 6.598188 6.158946 7.862574 6.725134 2.502213 5.011284 7.597683 9.267087 8.438792 8.897473 9.908587 9.584631 0.000000 9.647944 5.844405 4.723763 8.356322 3.456067 5.900489 7.183154 7.215523 8.306450 5.203337 3.916395 2.175510 9.981806 10.828679 3.438317 1.096166 4.907323 2.180116 5.087207 7.478029 7.485093 9.290340 6.235819 5.012133 2.502539 9.651338 11.082306 9.704506 10.946056 11.732164 10.943646 4.347411 0.000000 8.536206 4.258266 2.787972 7.140144 2.741614 5.285621 4.998403 6.626033 6.397070 2.184692 3.751750 2.654674 9.437426 9.271983 4.471892 3.606115 1.102424 4.417519 5.226997 4.695264 7.431000 7.063325 3.124808 4.337832 2.537929 9.390062 10.466768 9.403897 9.172592 10.341146 9.128814 5.413179 4.111971 0.000000 8.628792 4.564441 3.273798 7.276169 3.748563 5.613040 5.149628 6.863672 6.486829 2.180203 5.041942 3.507327 9.570187 9.286010 5.896254 4.655000 1.109236 5.741064 5.641314 4.802366 7.687371 7.084685 2.654621 5.585818 2.824066 9.714998 10.567034 9.404024 9.329884 10.344368 8.947231 6.911172 4.949138 1.787710 0.000000 8.515113 4.541803 3.352103 7.180230 3.990870 5.833668 4.786856 7.007118 6.154713 2.159523 4.977898 4.243769 9.618577 8.990022 5.944467 5.349516 1.107801 6.110164 6.082310 4.140698 7.957415 6.578931 2.495061 5.255937 3.968386 9.733057 10.564904 9.654779 8.829241 10.086168 8.683394 6.805926 5.867641 1.791288 1.774536 0.000000 9.638198 6.283373 5.454292 8.451155 3.954128 6.142403 7.569399 7.292058 8.538952 6.298249 3.445169 3.445007 9.847275 10.848541 2.184055 2.182795 6.250345 1.095987 5.327977 7.949891 7.441296 9.515807 7.360237 4.349347 4.348625 9.265347 10.906239 9.762687 10.815625 11.686235 11.200054 2.516559 2.515830 5.333690 6.674114 7.062264 0.000000 C17H19N 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 0 218.1885999999999 AuxInfo=1/0/N:17,13,14,10,18,15,16,11,12,6,7,8,9,5,2,4,3,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/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/rA:37NC3C3C3C3C3C3C3C3C3C3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s3;s2;s2;s4s6;s4s7;s3;s5;s5;s1;s1;s11;s12;s10;s15s16;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8271285 0.2027431 0.1733815 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= 10731 NPrTT= 54391 LenC2= 9466 LenP2D= 30640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.94D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 214 214 214 214 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -712.663586139003 -712.771846506682 -0.108260367678 -712.929672256139 -0.157825749457 -712.930260162478 -0.000587906339 -712.953333300680 -0.023073138202 -712.953827994330 -0.000494693651 -712.953912063851 -0.000084069521 -712.953934222412 -0.000022158561 -712.954205496473 -0.000271274061 -712.954205418598 0.000000077875 -712.954206299960 -0.000000881362 -712.954206645553 -0.000000345593 -712.954206697030 -0.000000051477 -712.954206700028 -0.000000002998 -712.954206700259 -0.000000000231 -712.954206700287 -0.000000000028 -712.954206700299 -0.000000000012 -712.954206700 17 7.090909752827e+02 -4.037573282904e+03 1.424198425862e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 939524096 MDV= 654435665 LenX= 654435665 LenY= 654387700 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= 23871 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186745. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.86D-15 1.00D-09 XBig12= 6.35D+02 1.56D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.86D-15 1.00D-09 XBig12= 1.44D+02 2.23D+00. 111 vectors produced by pass 2 Test12= 9.86D-15 1.00D-09 XBig12= 6.21D-01 1.02D-01. 111 vectors produced by pass 3 Test12= 9.86D-15 1.00D-09 XBig12= 2.35D-04 2.32D-03. 67 vectors produced by pass 4 Test12= 9.86D-15 1.00D-09 XBig12= 2.50D-08 1.35D-05. 8 vectors produced by pass 5 Test12= 9.86D-15 1.00D-09 XBig12= 1.36D-12 1.01D-07. 2 vectors produced by pass 6 Test12= 9.86D-15 1.00D-09 XBig12= 1.01D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 521 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.816 -5.953 202.303 15.581 -1.281 124.916 488.697 -21.803 412.636 48.450 -3.722 233.535 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2657.300S 2018-04-10T06:18:16.000+02:00 -14.01765 -9.93632 -9.92822 -9.92788 -9.90588 -9.89908 -9.89871 -9.89830 -9.89829 -9.89592 -9.89480 -9.89188 -9.89037 -9.88882 -9.88877 -9.88802 -9.88772 -9.87962 -0.86225 -0.77390 -0.75669 -0.71795 -0.67242 -0.67022 -0.66437 -0.66193 -0.64958 -0.61683 -0.57824 -0.54534 -0.53506 -0.52570 -0.51218 -0.47943 -0.46956 -0.44201 -0.43041 -0.42023 -0.41130 -0.39906 -0.39038 -0.38773 -0.37665 -0.36462 -0.36423 -0.36250 -0.36027 -0.35542 -0.35101 -0.33980 -0.33733 -0.31722 -0.31424 -0.31198 -0.30554 -0.29094 -0.28486 -0.27425 -0.25520 -0.22723 -0.21808 -0.21107 -0.19209 -0.15018 -0.04662 -0.03195 -0.02151 -0.01881 0.03664 0.07274 0.08274 0.09686 0.10205 0.10246 0.10520 0.11752 0.12177 0.13392 0.13623 0.14007 0.14230 0.14330 0.14681 0.15446 0.15800 0.16030 0.16764 0.17398 0.17781 0.18529 0.18907 0.20301 0.21006 0.21374 0.21776 0.21982 0.23097 0.23157 0.23745 0.24138 0.25251 0.26562 0.27538 0.28096 0.29088 0.29419 0.30204 0.31069 0.31357 0.32061 0.32502 0.32764 0.33296 0.34137 0.34693 0.35407 0.35707 0.35752 0.36558 0.37330 0.37610 0.37831 0.38392 0.39418 0.39770 0.40191 0.40814 0.41412 0.42007 0.42438 0.43707 0.44373 0.44453 0.45255 0.45874 0.46332 0.47577 0.48510 0.50659 0.51516 0.52639 0.53010 0.54870 0.55177 0.57799 0.58547 0.59447 0.60894 0.61697 0.62857 0.63654 0.64292 0.65314 0.66798 0.68379 0.68780 0.69070 0.72153 0.76278 0.77196 0.79130 0.80735 0.84102 0.86595 0.89610 0.91391 0.92086 0.92897 0.94240 0.94808 0.97808 0.98342 1.00351 1.01543 1.02832 1.04632 1.05629 1.06707 1.08065 1.09228 1.09828 1.10636 1.10779 1.12270 1.13607 1.15367 1.16734 1.17558 1.19446 1.20396 1.25671 1.27289 1.31211 1.33239 1.34351 1.37662 1.41097 1.49508 1.51109 1.57508 22.29447 22.43196 22.52687 22.53226 22.56507 22.57181 22.59520 22.60563 22.61332 22.63599 22.67343 22.68237 22.69825 22.75718 22.76149 22.78776 22.80677 31.55857 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 N 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 -0.152200 0.327892 0.266303 0.397206 0.261882 -0.408651 -0.446371 -0.363786 -0.366745 -0.334844 -0.397345 -0.405203 -0.646893 -0.646925 -0.230940 -0.240503 -0.760239 -0.248794 0.246528 0.234775 0.233522 0.232207 0.220266 0.256208 0.247932 0.233031 0.214547 0.232556 0.230970 0.214875 0.233667 0.223685 0.223650 0.252016 0.219762 0.220134 0.225825 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 N C C C C C C C C C C C C C C C C C -0.152200 0.327892 0.266303 0.397206 0.261882 -0.162123 -0.211596 -0.130264 -0.134538 -0.114578 -0.141137 -0.157272 0.033242 0.032586 -0.007255 -0.016854 -0.068327 -0.022969 0.00000 1.11696310e+00 -2.34161336e-01 3.96100354e-03 2.92816430e+02 -5.95264271e+00 2.02303412e+02 1.55805120e+01 -1.28122998e+00 1.24916397e+02 -4.6907 -0.0006 -0.0003 0.0004 7.1145 11.7517 37.2202 48.3457 53.2565 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.7769 48.3036 53.1528 74.0253 81.1454 92.5368 130.8469 142.6448 167.6134 200.2732 213.3974 221.7358 238.2852 242.2150 296.3915 338.4821 363.4074 409.2764 420.7517 435.0247 448.0731 478.2374 503.9613 554.1380 573.3312 611.8721 627.9016 645.3639 685.4641 707.7122 733.8792 745.8964 776.1682 807.3330 813.0113 843.7623 856.9528 889.4864 926.3053 941.8359 943.7913 957.9731 969.9385 979.6959 989.1953 993.4153 1000.7746 1027.7251 1036.3408 1055.7284 1080.6063 1110.0826 1110.7204 1111.3551 1136.2379 1162.6971 1170.5783 1172.2866 1187.8576 1210.5532 1264.1102 1277.2828 1312.1546 1318.8118 1351.7916 1360.8605 1373.2185 1376.1133 1394.3055 1425.2174 1431.6773 1439.3602 1458.9862 1462.8657 1466.6061 1469.1732 1473.9507 1483.4220 1493.7476 1506.5238 1526.5279 1552.4196 1580.6595 1609.3315 1625.1278 1634.6782 2933.3234 2941.9264 2957.9442 2996.8951 2999.7897 3024.0276 3081.5202 3091.7812 3100.9587 3102.0408 3119.3454 3125.4533 3126.7889 3132.0004 3140.3914 3148.0609 3158.4380 3162.1558 3163.2334 3.3402 3.7792 3.7047 3.5861 2.4850 2.0184 2.4293 2.3207 1.3466 1.1397 2.9407 2.3481 3.4014 2.8474 3.4720 3.8993 4.3208 2.8699 2.9862 3.1491 3.5971 3.5135 3.3247 3.0987 3.7287 5.3641 5.3394 4.6200 4.5650 1.6502 3.3333 5.1837 2.1319 1.2623 1.5956 1.3515 1.2467 3.5152 1.4264 1.4254 2.9663 1.3487 2.2911 1.3990 5.1907 1.3760 2.6469 2.1933 1.4976 1.4863 1.5953 1.3178 1.2435 2.3048 1.4874 2.0696 1.0655 1.9129 1.1153 1.1586 2.8823 2.3488 1.3914 1.3979 2.1110 3.2992 6.7422 2.9530 1.2568 1.6333 2.2592 1.8275 1.2168 1.0404 1.0583 1.0825 1.0463 2.3156 1.0886 1.1273 2.5202 6.4198 5.8783 6.0864 6.3813 6.4377 1.0369 1.0396 1.0390 1.0990 1.1027 1.0956 1.0927 1.0958 1.0926 1.0937 1.0841 1.0878 1.0875 1.0878 1.0922 1.0964 1.0933 1.1014 1.0946 0.0027 0.0052 0.0062 0.0116 0.0096 0.0102 0.0245 0.0278 0.0223 0.0269 0.0789 0.0680 0.1138 0.0984 0.1797 0.2632 0.3362 0.2832 0.3115 0.3511 0.4255 0.4735 0.4975 0.5606 0.7221 1.1832 1.2403 1.1337 1.2638 0.4870 1.0577 1.6992 0.7567 0.4848 0.6214 0.5669 0.5394 1.6386 0.7211 0.7450 1.5567 0.7292 1.2700 0.7912 2.9925 0.8001 1.5619 1.3649 0.9477 0.9760 1.0976 0.9568 0.9039 1.6772 1.1314 1.6484 0.8602 1.5488 0.9272 1.0003 2.7137 2.2577 1.4114 1.4325 2.2728 3.5999 7.4909 3.2947 1.4396 1.9547 2.7283 2.2307 1.5260 1.3118 1.3412 1.3766 1.3393 3.0022 1.4311 1.5074 3.4602 9.1157 8.6533 9.2876 9.9296 10.1355 5.2567 5.3015 5.3559 5.8156 5.8462 5.9031 6.1134 6.1715 6.1902 6.2006 6.2153 6.2610 6.2642 6.2870 6.3461 6.4016 6.4261 6.4886 6.4534 0.0550 1.8400 0.3507 2.8961 0.1674 2.2447 0.8405 0.0672 0.3202 0.0636 0.0915 1.5112 0.9520 2.4238 0.4984 0.8412 1.5360 0.1289 0.2593 1.5552 1.1500 6.5986 6.4341 9.8388 7.1957 3.2298 5.1170 5.2932 4.6706 56.7341 5.1861 6.1631 34.6264 4.3262 93.4801 8.5510 0.3494 7.2124 8.6891 1.2867 23.0504 1.6818 10.7557 0.1749 0.1627 0.3989 1.0771 8.9996 1.9657 25.9958 8.9436 1.1180 0.0774 2.2337 2.6638 20.7754 0.0150 0.4947 3.1161 39.2763 33.1852 15.0628 1.3873 7.6840 7.5085 140.4572 2.0668 37.9636 3.4565 5.1979 9.0047 0.4627 14.7134 0.0215 7.8077 9.8545 20.8560 13.3557 1.4258 29.9197 274.8977 4.8333 1.6720 4.6912 122.3806 127.8726 117.7080 121.0434 58.6821 6.4115 89.9657 25.7009 3.3870 4.2382 53.0681 47.7310 1.9524 8.9006 2.1938 15.6925 21.7848 40.6359 31.0295 24.4391 8.9432 7 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 0.00 0.00 -0.03 0.00 0.01 0.05 0.00 0.01 0.06 0.00 0.00 0.00 0.00 0.01 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