Gaussian 09 GINC-KIMIK2033 CBGUSER 000065786 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.15069999999992 0 1 AuxInfo=1/0/N:18,14,17,15,16,11,12,13,7,8,6,10,9,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,16.1,17.1/rA:34OO1O1NNCCC3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s6;s1s2s4;s3s4s5;s8;s8;s5;s13;s11;s12;s15s16;s14;s6;s7;s7;s11;s12;s13;s13;s5;s14;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21606.inp" -scrdir="/scratch/" chk=000065786.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000065786 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 18 6 9 9 10 7 9 10 10 13 26 7 8 19 20 21 11 12 15 22 16 23 14 24 25 18 27 28 17 29 17 30 31 32 33 34 1.439 1.3742 1.2237 1.2334 1.4396 1.4066 1.4143 1.3901 1.4444 1.0143 1.5125 1.5065 1.0976 1.0949 1.0968 1.3974 1.3974 1.3949 1.0867 1.3949 1.0868 1.5266 1.0949 1.095 1.5208 1.0958 1.0963 1.3948 1.0861 1.3949 1.0861 1.0861 1.0945 1.0947 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 7 7 9 10 10 13 1 1 1 7 7 8 4 4 4 6 6 20 6 6 11 1 1 2 3 3 4 8 8 15 8 8 16 5 5 5 14 14 24 13 13 13 18 18 27 11 11 17 12 12 17 15 15 16 14 14 14 32 32 33 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 18 18 18 18 18 18 9 9 10 10 13 26 26 7 8 19 8 19 19 6 20 21 20 21 21 11 12 12 2 4 4 4 5 5 15 22 22 16 23 23 14 24 25 24 25 25 18 27 28 27 28 28 17 29 29 17 30 30 16 31 31 32 33 34 33 34 34 108.578 108.7533 120.552 130.5491 122.5689 119.4712 117.9599 104.4079 111.5994 106.1169 113.5745 111.1302 109.6726 103.3361 111.695 107.4395 113.0406 113.2423 107.9549 120.1724 120.1845 119.6431 122.6424 109.5246 127.8258 122.912 123.2682 113.819 120.1833 121.2923 118.5211 120.1719 120.5082 119.3197 110.3031 107.5986 109.5715 110.954 110.0636 108.2889 111.3536 109.0769 110.4488 109.2433 109.2818 107.3429 119.9935 120.019 119.9873 120.0031 120.0033 119.9936 120.0051 119.9972 119.9977 111.7987 111.1513 109.9191 108.4468 107.5023 107.872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 9 9 9 10 10 10 7 7 10 10 7 7 9 9 13 13 26 26 10 10 10 26 26 26 1 1 1 8 8 8 19 19 19 1 1 7 7 19 19 6 6 12 12 6 6 11 11 8 8 22 22 8 8 23 23 5 5 5 24 24 24 25 25 25 13 13 13 27 27 27 28 28 28 11 11 29 29 12 12 30 30 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 9 9 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 7 8 19 2 4 6 20 21 6 20 21 1 2 1 2 3 5 3 5 3 4 3 4 14 24 25 14 24 25 4 20 21 4 20 21 4 20 21 11 12 11 12 11 12 15 22 15 22 16 23 16 23 17 29 17 29 17 30 17 30 18 27 28 18 27 28 18 27 28 32 33 34 32 33 34 32 33 34 16 31 16 31 15 31 15 31 -20.8635 -143.9446 96.6304 -170.4102 10.4926 -17.3664 -139.1833 102.6048 166.5755 44.7586 -73.4532 5.0591 -173.9784 -179.4095 1.553 -4.916 174.7744 179.9985 -0.3111 -0.0039 -179.6931 -179.9899 0.3209 90.0038 -148.8393 -31.3118 -90.0099 31.1469 148.6744 22.8924 143.8008 -93.0214 144.6805 -94.4111 28.7667 -91.0965 29.8119 152.9898 27.7106 -152.2975 -89.9831 90.0088 145.0084 -34.9997 179.9926 0.658 0.0007 -179.3339 -179.9811 -0.1054 0.0108 179.8865 -0.0109 -179.845 179.342 -0.4922 -0.0121 179.9485 -179.8893 0.0714 60.8798 -178.4802 -60.7329 -58.2562 62.3839 -179.8689 -178.0977 -57.4577 60.2896 -65.1525 56.1898 175.5434 174.3053 -64.3525 55.0012 57.1363 178.4786 -62.1678 0.0096 -179.9427 179.8438 -0.1085 0.0019 179.9541 -179.9588 -0.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8548 LenP2D= 27622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.74D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00337 0.00426 0.00692 0.00975 0.01175 0.01343 0.01493 0.01591 0.01664 0.01865 0.02029 0.02144 0.02151 0.02156 0.02157 0.02159 0.02176 0.02206 0.03580 0.04249 0.04307 0.04605 0.04721 0.04902 0.05051 0.05489 0.05531 0.05582 0.05917 0.06060 0.08395 0.08441 0.08956 0.09638 0.09701 0.12329 0.12955 0.15130 0.15793 0.15977 0.15988 0.15997 0.16001 0.16006 0.16009 0.16033 0.16047 0.21105 0.21770 0.21938 0.22009 0.22036 0.22450 0.23433 0.23502 0.24021 0.24845 0.25542 0.26235 0.27813 0.30015 0.30654 0.31652 0.33105 0.33982 0.34062 0.34128 0.34165 0.34211 0.34248 0.34258 0.34271 0.34310 0.34763 0.35206 0.35253 0.35268 0.35275 0.35821 0.38001 0.38962 0.40021 0.42170 0.42374 0.43157 0.45077 0.45470 0.46406 0.46515 0.46714 0.47595 0.50587 0.58880 0.82020 0.92710 RFO step: Lambda=-3.86507757D-08. 1 2 0.00090548 0.00000051 0.00000028 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 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 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 2.87189 2.65237 2.36715 2.39332 2.79179 2.64990 2.72550 2.59156 2.78395 1.94651 2.94149 2.85316 2.08812 2.07899 2.08708 2.67994 2.67466 2.66509 2.07168 2.67071 2.07331 2.92599 2.09165 2.08556 2.91695 2.09425 2.09115 2.67523 2.07005 2.67007 2.06982 2.07029 2.08963 2.09169 2.08795 1.89947 1.95700 2.09745 2.22347 2.11198 2.05925 2.10925 1.80833 1.92329 1.84181 2.01869 1.93089 1.92919 1.78179 1.93696 1.93176 1.96462 1.95806 1.88989 2.10835 2.09171 2.08307 2.15250 1.90070 2.22996 2.07699 2.20155 2.00459 2.09885 2.09165 2.09236 2.10224 2.08923 2.09172 1.97647 1.88351 1.87712 1.91778 1.91635 1.89024 1.97965 1.88120 1.89471 1.91645 1.92456 1.86315 2.09730 2.09246 2.09342 2.09374 2.09318 2.09624 2.09109 2.09581 2.09627 1.94292 1.94037 1.93885 1.88244 1.87696 1.87945 -0.32026 -2.49008 1.71008 -3.00054 0.14720 -0.29499 -2.39218 1.79212 2.94881 0.85161 -1.24727 0.10346 -3.03164 3.13380 -0.00130 -0.06123 3.09114 -3.08357 0.06880 0.03502 -3.11825 3.09839 -0.05488 1.64624 -2.51011 -0.47432 -1.41489 0.71195 2.74774 0.35509 2.43284 -1.71343 2.46154 -1.74389 0.39302 -1.61143 0.46632 2.60324 0.99198 -2.16143 -1.05108 2.07870 3.02104 -0.13237 3.12602 -0.04301 -0.00382 3.11034 -3.11651 0.02668 0.01344 -3.12655 -0.00761 3.13093 -3.12175 0.01678 -0.01162 3.13760 3.12837 -0.00560 1.09153 -3.06608 -1.05414 -1.01602 1.10956 3.12150 -3.09329 -0.96771 1.04422 -1.05780 1.04142 3.13412 3.11960 -1.06436 1.02834 1.07133 -3.11263 -1.01993 0.00948 -3.13856 -3.12906 0.00610 0.00011 -3.13505 3.13406 -0.00109 -0.00001 0.00001 0.00000 -0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00004 0.00000 0.00000 -0.00001 0.00005 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00001 -0.00001 -0.00003 -0.00008 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 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-0.00044 -0.00040 -0.00041 -0.00047 -0.00042 -0.00044 -0.00114 -0.00102 -0.00118 -0.00105 -0.00114 -0.00101 -0.00002 -0.00016 -0.00015 -0.00028 0.00001 0.00010 0.00013 0.00022 0.00008 -0.00008 0.00022 0.00005 -0.00004 0.00005 -0.00013 -0.00005 0.00014 0.00011 0.00014 0.00010 0.00007 0.00010 0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00001 -0.00005 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00004 0.00017 0.00013 -0.00003 0.00001 -0.00012 -0.00007 2.87184 2.65242 2.36716 2.39331 2.79174 2.64980 2.72549 2.59157 2.78397 1.94649 2.94163 2.85324 2.08810 2.07899 2.08705 2.68001 2.67459 2.66506 2.07167 2.67072 2.07331 2.92598 2.09165 2.08554 2.91693 2.09424 2.09115 2.67524 2.07004 2.67004 2.06981 2.07029 2.08962 2.09168 2.08795 1.89950 1.95706 2.09751 2.22348 2.11206 2.05926 2.10920 1.80837 1.92341 1.84173 2.01853 1.93092 1.92925 1.78184 1.93695 1.93177 1.96470 1.95789 1.88993 2.10820 2.09184 2.08308 2.15241 1.90075 2.23001 2.07701 2.20157 2.00455 2.09887 2.09159 2.09240 2.10220 2.08922 2.09176 1.97638 1.88358 1.87705 1.91780 1.91642 1.89026 1.97968 1.88123 1.89472 1.91640 1.92454 1.86316 2.09725 2.09252 2.09342 2.09376 2.09319 2.09620 2.09111 2.09581 2.09625 1.94293 1.94038 1.93884 1.88245 1.87694 1.87943 -0.31980 -2.48951 1.71056 -3.00061 0.14702 -0.29453 -2.39184 1.79242 2.94793 0.85062 -1.24831 0.10327 -3.03193 3.13508 -0.00012 -0.06106 3.09125 -3.08498 0.06733 0.03482 -3.11838 3.09874 -0.05446 1.64765 -2.50868 -0.47287 -1.41405 0.71281 2.74862 0.35456 2.43236 -1.71393 2.46110 -1.74429 0.39261 -1.61190 0.46590 2.60280 0.99083 -2.16245 -1.05226 2.07765 3.01990 -0.13338 3.12600 -0.04317 -0.00397 3.11005 -3.11651 0.02678 0.01357 -3.12633 -0.00753 3.13084 -3.12153 0.01683 -0.01166 3.13765 3.12823 -0.00565 1.09166 -3.06597 -1.05400 -1.01592 1.10963 3.12160 -3.09327 -0.96771 1.04425 -1.05783 1.04143 3.13412 3.11955 -1.06438 1.02831 1.07132 -3.11261 -1.01992 0.00948 -3.13859 -3.12888 0.00623 0.00008 -3.13503 3.13394 -0.00117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.003401 0.000905 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.143193e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 18 6 9 9 10 7 9 10 10 13 26 7 8 19 20 21 11 12 15 22 16 23 14 24 25 18 27 28 17 29 17 30 31 32 33 34 1.5197 1.4036 1.2526 1.2665 1.4773 1.4023 1.4423 1.3714 1.4732 1.03 1.5566 1.5098 1.105 1.1002 1.1044 1.4182 1.4154 1.4103 1.0963 1.4133 1.0971 1.5484 1.1069 1.1036 1.5436 1.1082 1.1066 1.4157 1.0954 1.4129 1.0953 1.0956 1.1058 1.1069 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 7 9 10 10 13 1 1 1 7 7 8 4 4 4 6 6 20 6 6 11 1 1 2 3 3 4 8 8 15 8 8 16 5 5 5 14 14 24 13 13 13 18 18 27 11 11 17 12 12 17 15 15 16 14 14 14 32 32 33 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 18 18 18 18 18 18 9 9 10 10 13 26 26 7 8 19 8 19 19 6 20 21 20 21 21 11 12 12 2 4 4 4 5 5 15 22 22 16 23 23 14 24 25 24 25 25 18 27 28 27 28 28 17 29 29 17 30 30 16 31 31 32 33 34 33 34 34 108.8314 112.1279 120.1747 127.3954 121.0078 117.9866 120.851 103.6095 110.1966 105.5279 115.6624 110.6319 110.5346 102.0891 110.9799 110.6817 112.5646 112.1885 108.2826 120.7993 119.8464 119.3508 123.3294 108.9022 127.7674 119.0027 126.1396 114.8544 120.2552 119.8426 119.8836 120.4494 119.7039 119.8467 113.2434 107.9171 107.5513 109.8806 109.7989 108.3026 113.4258 107.7847 108.5588 109.8045 110.2692 106.7507 120.1662 119.8894 119.9442 119.9622 119.9306 120.1057 119.8104 120.0813 120.1073 111.3209 111.1748 111.0881 107.8559 107.5418 107.6844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 9 9 9 10 10 10 7 7 10 10 7 7 9 9 13 13 26 26 10 10 10 26 26 26 1 1 1 8 8 8 19 19 19 1 1 7 7 19 19 6 6 12 12 6 6 11 11 8 8 22 22 8 8 23 23 5 5 5 24 24 24 25 25 25 13 13 13 27 27 27 28 28 28 11 11 29 29 12 12 30 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 6 6 6 9 9 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 7 8 19 2 4 6 20 21 6 20 21 1 2 1 2 3 5 3 5 3 4 3 4 14 24 25 14 24 25 4 20 21 4 20 21 4 20 21 11 12 11 12 11 12 15 22 15 22 16 23 16 23 17 29 17 29 17 30 17 30 18 27 28 18 27 28 18 27 28 32 33 34 32 33 34 32 33 34 16 31 16 31 15 31 15 -18.3498 -142.6709 97.9804 -171.9182 8.4339 -16.9017 -137.062 102.6809 168.9542 48.7939 -71.4632 5.9278 -173.7002 179.5536 -0.0743 -3.5079 177.1096 -176.6756 3.9418 2.0064 -178.6623 177.5245 -3.1443 94.3225 -143.8187 -27.1764 -81.0671 40.7918 157.434 20.3451 139.3913 -98.1726 141.0361 -99.9176 22.5185 -92.3279 26.7183 149.1544 56.836 -123.8407 -60.2224 119.1009 173.0926 -7.5841 179.1078 -2.4642 -0.2189 178.2091 -178.563 1.5288 0.7702 -179.1381 -0.4358 179.3889 -178.8632 0.9615 -0.6659 179.7711 179.2422 -0.3208 62.5398 -175.6734 -60.398 -58.2137 63.5732 178.8486 -177.2326 -55.4458 59.8297 -60.6075 59.6692 179.5721 178.7398 -60.9835 58.9194 61.3826 -178.3407 -58.4378 0.5429 -179.8261 -179.2817 0.3494 0.0061 -179.6249 179.5683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.15069999999992 AuxInfo=1/0/N:18,14,17,15,16,11,12,13,7,8,6,10,9,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,16.1,17.1/rA:34OO1O1NNCCC3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s6;s1s2s4;s3s4s5;s8;s8;s5;s13;s11;s12;s15s16;s14;s6;s7;s7;s11;s12;s13;s13;s5;s14;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280335 0.000000 4.574766 4.299401 0.000000 2.271351 2.363720 2.327498 0.000000 4.230516 2.825132 2.309713 2.349649 0.000000 1.438984 3.450725 4.239602 2.316169 4.635337 0.000000 2.332669 3.503881 2.825370 1.439638 3.691245 1.512475 0.000000 2.436424 4.634325 5.338774 3.607378 5.933930 1.506482 2.525790 0.000000 1.374197 1.223692 3.663535 1.406617 2.897304 2.284535 2.313696 3.538398 0.000000 3.657087 3.078546 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13235 0.85926 0.95120 0.90124 1.02318 1.12850 1.29362 0.18644 0.29688 0.45323 1.13246 0.85924 0.97211 0.84120 1.18760 1.13618 1.08411 0.33623 0.30091 0.37852 1.13245 0.85925 0.96974 0.84416 1.29364 1.04783 1.06675 0.43457 0.23682 0.37221 1.15911 0.83108 0.82401 0.67090 0.97617 0.99247 1.15718 0.13604 0.13245 0.39331 1.15909 0.83122 0.82086 0.70182 0.95147 1.02179 1.16345 0.09662 0.19941 0.45248 1.17431 0.81392 0.74425 0.61721 0.90911 0.73230 0.96404 0.01841 0.03413 0.19970 1.17421 0.81417 0.73829 0.61740 0.77786 0.94722 0.96095 0.01446 0.16946 0.19814 1.17433 0.81395 0.75656 0.36784 0.88389 0.89499 0.83998 -0.11437 -0.10218 0.01749 1.17442 0.81423 0.79814 0.10988 0.83158 0.86766 0.80912 0.08508 0.12070 0.13734 1.17441 0.81448 0.79145 0.09530 0.85070 0.86676 0.80817 0.10924 0.06211 0.13636 1.17434 0.81400 0.75196 0.54654 0.92287 0.88700 0.82615 0.14022 0.17234 0.14553 1.17434 0.81404 0.75112 0.54096 0.90420 0.88725 0.84815 0.08111 0.20015 0.23416 1.17427 0.81427 0.73555 0.60779 0.78468 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-1367.2791 -1296.9816 -245.3821 -53.3873 -21.7105 29.7137 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 0 232.15069999999992 AuxInfo=1/0/N:18,14,17,15,16,11,12,13,7,8,6,10,9,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,16.1,17.1/rA:34OO1O1NNCCC3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s6;s1s2s4;s3s4s5;s8;s8;s5;s13;s11;s12;s15s16;s14;s6;s7;s7;s11;s12;s13;s13;s5;s14;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339056 0.000000 4.595819 4.297403 0.000000 2.282884 2.384757 2.335687 0.000000 4.241282 2.771494 2.352310 2.371408 0.000000 1.519740 3.579674 4.270452 2.359807 4.702245 0.000000 2.417803 3.602510 2.804978 1.477350 3.738808 1.556568 0.000000 2.484662 4.729176 5.383088 3.653169 5.997845 1.509828 2.595773 0.000000 1.403572 1.252641 3.658965 1.402266 2.874401 2.378375 2.389473 3.603685 0.000000 3.686154 3.049337 1.266491 1.442272 1.371395 3.740143 2.530751 4.989553 2.550101 0.000000 3.039496 4.994077 5.728937 4.101961 6.273101 2.546269 3.197394 1.418164 3.999367 5.335253 0.000000 3.604608 5.924476 6.437606 4.839118 7.206573 2.531775 3.673336 1.415368 4.811312 6.150699 2.445846 0.000000 5.713413 4.119389 2.887497 3.754944 1.473201 6.107274 5.002898 7.383059 4.344717 2.476414 7.606914 8.582327 0.000000 6.453665 4.816560 3.660916 4.587498 2.523518 6.910395 5.753741 8.010845 5.114035 3.383179 7.967797 9.307812 1.548367 0.000000 4.364263 6.333370 6.995223 5.498855 7.646944 3.840045 4.512124 2.452671 5.389274 6.692087 1.410303 2.822546 8.950249 9.220590 0.000000 4.781555 7.096182 7.585629 6.071007 8.432027 3.834192 4.861585 2.455206 6.021543 7.359826 2.826810 1.413277 9.794387 10.401794 2.447305 0.000000 5.090172 7.272558 7.830553 6.347693 8.625817 4.345904 5.204674 2.836253 6.263528 7.594355 2.449414 2.447108 9.959696 10.364692 1.415672 1.412939 0.000000 6.478590 4.566247 4.763301 5.038119 3.097823 7.231151 6.312527 8.260235 5.164759 4.154534 8.080497 9.619898 2.584655 1.543581 9.297982 10.665869 10.523868 0.000000 2.104691 4.011239 4.656588 2.892076 5.092096 1.104987 2.203638 2.161249 2.904744 4.168750 3.455509 2.613219 6.465968 7.457921 4.612319 4.024022 4.841045 7.852417 0.000000 3.309186 4.396749 2.653413 2.134658 4.071754 2.224294 1.100156 3.207948 3.233206 2.768127 4.002284 3.967742 5.173652 6.064721 5.202558 5.174841 5.697706 6.840225 2.415056 0.000000 3.015259 4.150128 2.983403 2.134210 4.137828 2.222871 1.104436 2.688960 3.013837 2.919484 2.821951 3.849473 5.291336 5.768406 4.025956 4.801657 4.875192 6.312953 3.084635 1.786745 0.000000 2.866326 4.397096 5.261703 3.661722 5.604008 2.758973 3.065423 2.181821 3.524311 4.784415 1.096286 3.439964 6.892458 7.110352 2.175190 3.922915 3.441743 7.130702 3.821638 4.032187 2.550060 0.000000 3.862206 6.117317 6.550491 5.008965 7.329625 2.733949 3.893798 2.178519 5.014567 6.282907 3.440405 1.097147 8.689085 9.571944 3.919641 2.178179 3.440297 9.961740 2.348576 3.962014 4.315889 4.347023 0.000000 6.176061 4.340769 3.827544 4.422596 2.097316 6.710454 5.761071 8.062295 4.788502 3.292499 8.365462 9.227827 1.106854 2.188189 9.737564 10.490136 10.720148 2.824888 6.959049 5.921374 6.177375 7.669679 9.259181 0.000000 6.128755 4.847574 2.502011 3.980024 2.090197 6.266490 5.018940 7.545880 4.841454 2.569218 7.861057 8.659420 1.103633 2.184737 9.187921 9.880079 10.117983 3.528869 6.543763 4.960883 5.310009 7.235624 8.700244 1.791748 0.000000 3.843731 1.948390 3.240542 2.493837 1.030046 4.620669 3.967172 5.908534 2.443181 2.065790 6.161107 7.137549 2.188071 3.039784 7.539308 8.360063 8.536593 3.109520 5.014674 4.480226 4.430854 5.467407 7.277234 2.442460 3.009382 0.000000 7.516611 5.857673 4.356480 5.576909 3.447738 7.917150 6.700070 9.036631 6.167384 4.279538 9.013723 10.308402 2.161909 1.108229 10.254700 11.410302 11.387907 2.184030 8.417029 6.902462 6.711429 8.167466 10.538864 2.518272 2.461613 4.011147 0.000000 6.303202 4.995725 3.247710 4.371674 2.773082 6.597705 5.332301 7.564259 5.067911 3.201061 7.415057 8.866907 2.170865 1.106589 8.599061 9.878854 9.761432 2.188760 7.242345 5.648246 5.160941 6.549360 9.209417 3.090624 2.501337 3.413873 1.777527 0.000000 5.064925 6.804453 7.495721 6.097710 8.081539 4.718931 5.228650 3.444129 5.966311 7.197074 2.174536 3.917920 9.323206 9.418566 1.095421 3.439872 2.179957 9.400795 5.582450 5.982846 4.590718 2.502445 5.014977 10.142382 9.613190 7.962546 10.443199 8.744245 0.000000 5.693511 8.029253 8.450216 6.992629 9.363354 4.708030 5.754761 3.445693 6.955758 8.270726 3.922106 2.177557 10.721532 11.393035 3.441306 1.095301 2.179132 11.696835 4.702660 5.935843 5.761752 5.018184 2.505814 11.394277 10.759650 9.302179 12.387104 10.880686 4.346761 0.000000 6.151199 8.305483 8.838359 7.416692 9.672206 5.441442 6.265548 3.931805 7.326137 8.639473 3.441616 3.440656 10.988999 11.332815 2.181539 2.179357 1.095552 11.466063 5.915557 6.733433 5.870417 4.345632 4.345912 11.768843 11.145740 9.583206 12.350421 10.690603 2.511586 2.511891 0.000000 5.567606 3.679415 4.583364 4.382356 2.810314 6.426912 5.655532 7.393715 4.317266 3.775800 7.166502 8.770142 2.864059 2.201500 8.373799 9.784986 9.611475 1.105783 7.103143 6.317915 5.652749 6.201680 9.157857 3.199488 3.875587 2.572366 3.111831 2.557065 8.470913 10.826850 10.547154 0.000000 6.920997 4.795261 5.426434 5.591529 3.481274 7.783066 6.965942 8.903014 5.576061 4.728193 8.820241 10.233428 2.855013 2.200480 10.076764 11.337877 11.269303 1.106873 8.304196 7.464215 7.102891 7.901836 10.501060 2.646566 3.845305 3.331505 2.546697 3.114265 10.226241 12.348257 12.236379 1.788440 0.000000 7.268686 5.454380 5.510763 5.882178 4.101415 8.004878 7.058953 8.915403 6.021264 5.022855 8.584452 10.303193 3.542198 2.197891 9.714437 11.264550 11.001433 1.104897 8.708262 7.620263 6.914903 7.577501 10.727060 3.835824 4.364719 4.143589 2.531164 2.534420 9.699863 12.320055 11.890002 1.783268 1.785772 0.000000 1.0645917 0.1673967 0.1657170 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= 205 205 205 206 206 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8461 LenP2D= 27303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.02D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -838.688200325771 -838.479916616878 0.208283708893 -838.973149345960 -0.493232729083 -839.081627681389 -0.108478335429 -839.108089571263 -0.026461889874 -839.117589510618 -0.009499939355 -839.118269026896 -0.000679516278 -839.118321660929 -0.000052634033 -839.118336576107 -0.000014915178 -839.118456257282 -0.000119681175 -839.118456329761 -0.000000072479 -839.118456675880 -0.000000346120 -839.118456763079 -0.000000087199 -839.118456790412 -0.000000027333 -839.118456792309 -0.000000001898 -839.118456792397 -0.000000000088 -839.118456792408 -0.000000000011 -839.118456792 17 8.362557867843e+02 -4.539905949018e+03 1.573538418991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.04114300e-01 4.06595690e-01 2.35188185e-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 8 8 8 7 7 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 -0.005336491 -0.023314676 -0.003057351 0.027619147 -0.027561242 -0.007584325 -0.006542977 0.041126429 0.014677972 -0.004973416 -0.009119486 -0.012532985 -0.020845599 0.004957475 -0.008545936 -0.026717296 0.016549030 -0.004227955 0.000770581 0.026893053 0.018462677 0.008915972 -0.004083886 -0.006719963 0.010823249 0.012297272 0.006529279 0.031083073 -0.046092778 -0.014192251 0.005817322 -0.008190327 0.007112215 0.001225288 0.007280876 -0.006274508 0.001544133 0.009226117 0.005018128 0.006088763 -0.000866664 0.001455918 -0.001601748 -0.006268123 0.006211971 -0.006892953 0.008187345 -0.001107379 -0.012054807 -0.000866826 0.006164193 0.001865285 -0.004621400 0.006618940 -0.001022685 0.005179317 -0.005102092 -0.000522176 0.003940653 -0.000693319 -0.008015224 0.002525009 0.005774221 0.005351677 -0.003360100 -0.002795166 0.001737518 0.004569042 -0.005398817 0.006278829 -0.002852764 -0.003526113 -0.000439829 0.005977944 -0.001773372 -0.006447077 -0.009127248 -0.003140971 0.006956452 0.003968077 0.001438538 -0.003631426 0.005803068 0.001675515 -0.000929391 -0.004992902 0.003821464 -0.004373413 0.004436869 -0.001262350 -0.005996173 -0.000446845 0.002829058 -0.005949458 -0.002562863 -0.001130011 0.004129273 -0.004818369 -0.004682238 0.002085576 -0.003771078 0.005957013 0.046092778 0.011060814 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -839.134749035385 -839.134780576049 -0.000031540664 -839.134780032217 0.000000543831 -839.134780753859 -0.000000721641 -839.134780774996 -0.000000021138 -839.134780787238 -0.000000012242 -839.134780787661 -0.000000000423 -839.134780787665 -0.000000000003 -839.134780787671 -0.000000000006 -839.134780788 9 8.351234328175e+02 -4.499022137905e+03 1.553920988226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.818149 -18.771626 -18.739748 -14.064911 -14.023867 -10.066107 -10.037122 -9.991867 -9.963620 -9.935432 -9.932529 -9.925361 -9.923499 -9.923215 -9.922834 -9.922505 -9.895714 -9.883522 -1.034302 -0.967633 -0.957369 -0.874501 -0.846438 -0.798173 -0.738060 -0.708817 -0.692371 -0.678987 -0.640710 -0.609124 -0.599133 -0.566073 -0.549882 -0.545250 -0.521048 -0.498362 -0.488628 -0.468493 -0.446833 -0.437002 -0.425547 -0.420810 -0.400798 -0.397051 -0.393713 -0.389837 -0.387554 -0.383975 -0.379210 -0.360902 -0.357987 -0.347023 -0.343111 -0.330332 -0.320412 -0.317375 -0.307037 -0.302827 -0.293892 -0.268258 -0.255710 -0.244086 -0.240804 -0.238674 -0.225401 -0.216498 -0.065211 -0.055117 -0.048014 0.012343 0.023722 0.069731 0.077988 0.082129 0.085979 0.093469 0.098172 0.104936 0.109020 0.112570 0.117508 0.120329 0.127165 0.129627 0.142149 0.145612 0.149808 0.154930 0.165370 0.174955 0.182852 0.191567 0.197980 0.201167 0.202411 0.204608 0.213807 0.223496 0.235532 0.237524 0.255475 0.259481 0.267763 0.272007 0.272828 0.281121 0.287596 0.288521 0.292329 0.295325 0.298922 0.314003 0.321897 0.328270 0.331052 0.333799 0.339376 0.348413 0.352559 0.359977 0.367800 0.378770 0.379800 0.389047 0.391764 0.402226 0.414118 0.416333 0.421645 0.436723 0.453813 0.459802 0.460932 0.477440 0.485936 0.487376 0.499926 0.519844 0.548060 0.558465 0.583322 0.594517 0.608161 0.616189 0.620345 0.645858 0.652577 0.671371 0.683237 0.708466 0.719847 0.728803 0.766053 0.787901 0.795244 0.815114 0.844080 0.854939 0.872315 0.885969 0.896078 0.903272 0.913790 0.918613 0.940650 0.954034 0.963732 0.967889 0.986983 1.001839 1.023793 1.032779 1.044662 1.071644 1.085052 1.101779 1.110531 1.124342 1.126013 1.144313 1.163303 1.184443 1.208512 1.235347 1.293116 1.308452 1.326984 1.333476 1.423901 1.451214 1.473569 1.619486 1.709143 1.765868 22.287198 22.346927 22.393612 22.493078 22.501885 22.538917 22.552055 22.605042 22.606795 22.641532 22.648683 22.669874 22.759219 31.460628 31.497182 41.495189 41.525922 41.560485 29.115613 29.117305 29.117780 22.044449 22.045244 15.957973 15.959924 15.957860 15.957030 15.954658 15.959139 15.954741 15.954559 15.955799 15.956045 15.955946 15.958661 15.957856 2.314722 2.402385 2.682085 2.354051 2.028008 1.512406 1.640588 1.461737 1.606375 1.664741 1.661910 1.657685 1.741024 1.424488 1.613506 1.499864 1.483442 1.582116 1.089935 1.363542 1.416593 1.440649 1.336818 1.403432 1.396974 1.536645 1.353822 1.294138 1.450008 1.494120 1.706602 1.876191 1.571533 1.316387 1.402741 1.725763 1.634518 1.376748 1.268878 1.253132 1.085842 2.277740 2.243636 1.366753 1.840798 1.475411 2.373126 1.977528 1.566696 1.529384 2.243675 2.330704 2.105643 1.600900 1.643863 1.251676 1.338858 1.315978 1.532934 1.776839 1.987140 1.310410 1.301720 1.281826 1.418991 1.297524 1.547311 1.270998 1.103170 1.433606 1.433911 1.495325 1.330716 1.368163 1.238070 1.288117 1.161577 1.205399 1.601998 1.439744 1.372730 1.492165 1.993335 1.489336 1.463738 1.523447 1.440789 1.521791 1.649761 1.387325 1.524903 1.580025 1.845347 1.574749 1.554709 1.520968 1.777837 1.646420 1.817584 1.716081 1.711851 1.654674 1.878044 2.036176 2.417173 1.791770 2.050268 1.952399 2.437269 1.886715 1.713572 2.188343 2.491444 1.671129 2.429482 2.422604 1.935382 2.033656 3.300070 2.378276 2.123076 2.127301 2.377497 2.107995 2.733286 2.813860 2.138889 1.894248 2.277925 2.290210 2.290499 2.574972 2.342290 2.601247 2.481475 2.614487 2.706264 2.702213 2.655864 2.838347 2.780684 2.796136 2.932055 2.848582 2.766183 2.815818 2.963506 3.028267 2.977751 3.000219 2.944387 2.929104 2.933379 2.786526 2.960363 2.817420 2.552501 2.656253 2.634742 2.752102 2.629874 2.747316 2.665219 2.960056 2.975459 2.716989 2.783831 2.841815 2.844259 3.048314 3.797531 3.646779 2.945459 5.031975 5.116206 5.210215 57.406122 57.397195 57.396505 57.413725 57.412988 57.406271 57.400569 57.396969 57.394971 57.386385 57.374656 57.397323 57.381778 80.075005 80.074448 105.849057 105.843408 105.842792 8.351234328175D+02 PT3349.300S 2017-05-29T11:43:20.000+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 O O O N N 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 -0.225891 -0.228545 -0.257426 -0.272727 -0.398211 -0.207390 -0.412155 0.467512 0.251842 0.291020 -0.380950 -0.435484 -0.390356 -0.354004 -0.224702 -0.229134 -0.240036 -0.694601 0.264208 0.273151 0.270089 0.259505 0.240362 0.214403 0.252787 0.356093 0.206536 0.233895 0.236645 0.236152 0.238261 0.228019 0.207264 0.223869 0.00000 -10.06611 -10.03712 -9.99187 -9.96362 -9.93543 -9.93253 -9.92536 -9.92350 -9.92321 -9.92283 -9.92251 -9.89571 -9.88352 -1.03430 -0.96763 -0.95737 -0.87450 -0.84644 -0.79817 -0.73806 -0.70882 -0.69237 -0.67899 -0.64071 -0.60912 -0.59913 -0.56607 -0.54988 -0.54525 -0.52105 -0.49836 -0.48863 -0.46849 -0.44683 -0.43700 -0.42555 -0.42081 -0.40080 -0.39705 -0.39371 -0.38984 -0.38755 -0.38398 -0.37921 -0.36090 -0.35799 -0.34702 -0.34311 -0.33033 -0.32041 -0.31738 -0.30704 -0.30283 -0.29389 -0.26826 -0.25571 -0.24409 -0.24080 -0.23867 -0.22540 -0.21650 -0.06521 -0.05512 -0.04801 0.01234 0.02372 0.06973 0.07799 0.08213 0.08598 0.09347 0.09817 0.10494 0.10902 0.11257 0.11751 0.12033 0.12716 0.12963 0.14215 0.14561 0.14981 0.15493 0.16537 0.17495 0.18285 0.19157 0.19798 0.20117 0.20241 0.20461 0.21381 0.22350 0.23553 0.23752 0.25547 0.25948 0.26776 0.27201 0.27283 0.28112 0.28760 0.28852 0.29233 0.29533 0.29892 0.31400 0.32190 0.32827 0.33105 0.33380 0.33938 0.34841 0.35256 0.35998 0.36780 0.37877 0.37980 0.38905 0.39176 0.40223 0.41412 0.41633 0.42165 0.43672 0.45381 0.45980 0.46093 0.47744 0.48594 0.48738 0.49993 0.51984 0.54806 0.55846 0.58332 0.59452 0.60816 0.61619 0.62035 0.64586 0.65258 0.67137 0.68324 0.70847 0.71985 0.72880 0.76605 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13249 0.85915 0.95913 0.91501 1.00444 1.10751 1.27870 0.20760 0.32148 0.45576 1.13251 0.85919 0.97337 0.85758 1.16222 1.12320 1.10063 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0.81414 0.75641 0.52543 0.90795 0.80541 0.89079 -0.03736 0.21135 0.17727 1.17442 0.81415 0.75616 0.52248 0.92772 0.80186 0.87491 0.10820 0.18360 0.05298 1.17443 0.81416 0.75734 0.53544 0.93145 0.79361 0.87319 0.11072 0.16412 0.07964 1.17425 0.81441 0.72484 0.68126 0.92072 0.86423 0.91873 0.23361 0.12402 0.22795 0.51694 0.23007 0.50913 0.21702 0.51257 0.21777 0.51441 0.24393 0.51537 0.25117 0.51397 0.27593 0.51029 0.23941 0.47357 0.16482 0.51273 0.28472 0.51233 0.26365 0.51527 0.25287 0.51542 0.25177 0.51519 0.25019 0.51023 0.26706 0.51036 0.28284 0.51084 0.26673 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 O O O N N 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 -0.241265 -0.263168 -0.290061 -0.288985 -0.398145 -0.241599 -0.392802 0.532454 0.279324 0.312530 -0.365379 -0.449611 -0.361467 -0.342842 -0.225798 -0.216484 -0.234107 -0.684026 0.252991 0.273848 0.269655 0.241664 0.233465 0.210101 0.250297 0.361618 0.202551 0.224023 0.231853 0.232808 0.234621 0.222712 0.206797 0.222429 0.00000 -7.99403903e-01 4.42322867e-01 2.96013669e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0319 1.1243 0.7524 2.4410 -83.1696 -119.1092 -104.1108 -7.0483 -1.6621 -12.1444 18.9603 -16.9794 -1.9809 -7.0483 -1.6621 -12.1444 -46.4509 -8.9415 -9.5665 -28.8781 -1.7099 3.6731 -25.4648 0.1860 -3.4161 10.5155 -6631.5896 -810.5097 -684.1650 19.3698 -160.5076 63.1596 -7.7597 -87.9516 -6.6882 -1474.1286 -1326.0523 -248.1144 -77.4178 -28.5429 36.0880 0 -839.1347808 6.067E-9 1.696E-5 14.0965165,-12.6237319,-1.4727845,-5.2402439,-1.2357133,-9.0290508 C01 [X(C13H16N2O3)] -0.7994039 0.4423229 0.2960137 @ -0.000010875 0.000007285 -0.000034251 -0.000001186 0.000001809 -0.000005542 -0.000000134 -0.000040230 -0.000025970 -0.000018149 -0.000030962 0.000048025 -0.000012063 -0.000012707 0.000004403 0.000012335 -0.000031309 0.000003784 0.000024868 0.000014671 -0.000011241 -0.000043245 0.000060763 -0.000021988 0.000020794 0.000023052 0.000007262 -0.000005628 0.000082278 0.000000217 -0.000011804 -0.000030214 0.000028127 0.000027112 -0.000007795 0.000009923 0.000009238 -0.000002743 -0.000011333 -0.000004863 -0.000003542 -0.000004698 0.000021001 -0.000009978 0.000016929 -0.000003720 -0.000010917 0.000013172 -0.000006719 0.000003592 -0.000013414 0.000004030 0.000003342 -0.000010133 0.000003012 -0.000010948 -0.000007371 0.000006457 0.000005515 0.000010343 -0.000004499 0.000002558 -0.000007219 -0.000005014 -0.000004641 -0.000005059 0.000000473 0.000001595 -0.000003452 0.000005327 0.000011849 -0.000007073 -0.000006965 -0.000002234 0.000004962 0.000004138 0.000001918 0.000014921 0.000002112 -0.000005406 -0.000001559 -0.000000337 -0.000002142 0.000005547 -0.000005375 -0.000005547 -0.000002223 -0.000001228 -0.000002274 0.000001790 -0.000002394 -0.000002062 0.000002004 0.000000440 -0.000002869 -0.000000481 0.000003599 0.000001126 -0.000001052 -0.000000738 -0.000002831 0.000002652 232.15069999999992 AuxInfo=1/0/N:18,14,17,15,16,11,12,13,7,8,6,10,9,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,16.1,17.1/rA:34OO1O1NNCCC3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s6;s1s2s4;s3s4s5;s8;s8;s5;s13;s11;s12;s15s16;s14;s6;s7;s7;s11;s12;s13;s13;s5;s14;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000065786 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:18,14,17,15,16,11,12,13,7,8,6,10,9,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,16.1,17.1/rA:34OO1O1NNCCC3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s6;s1s2s4;s3s4s5;s8;s8;s5;s13;s11;s12;s15s16;s14;s6;s7;s7;s11;s12;s13;s13;s5;s14;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6412.inp" -scrdir="/scratch/" chk=000065786-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 000065786 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000134 0.000041 0.046902 0.012997 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.872729e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1270.8429166695 212 496 212 66 66 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 34 34 34 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 0 232.15069999999992 AuxInfo=1/0/N:18,14,17,15,16,11,12,13,7,8,6,10,9,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,16.1,17.1/rA:34OO1O1NNCCC3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s6;s1s2s4;s3s4s5;s8;s8;s5;s13;s11;s12;s15s16;s14;s6;s7;s7;s11;s12;s13;s13;s5;s14;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339056 0.000000 4.595819 4.297403 0.000000 2.282885 2.384757 2.335686 0.000000 4.241282 2.771494 2.352311 2.371408 0.000000 1.519741 3.579674 4.270452 2.359808 4.702245 0.000000 2.417804 3.602510 2.804978 1.477350 3.738808 1.556569 0.000000 2.484662 4.729176 5.383088 3.653169 5.997844 1.509828 2.595773 0.000000 1.403572 1.252640 3.658964 1.402266 2.874400 2.378375 2.389473 3.603685 0.000000 3.686154 3.049337 1.266491 1.442272 1.371395 3.740143 2.530750 4.989552 2.550101 0.000000 3.039497 4.994077 5.728936 4.101962 6.273101 2.546269 3.197395 1.418165 3.999368 5.335253 0.000000 3.604608 5.924477 6.437606 4.839118 7.206573 2.531775 3.673336 1.415369 4.811312 6.150699 2.445847 0.000000 5.713413 4.119389 2.887497 3.754944 1.473201 6.107274 5.002897 7.383058 4.344716 2.476414 7.606914 8.582327 0.000000 6.453665 4.816560 3.660916 4.587498 2.523518 6.910395 5.753741 8.010844 5.114034 3.383180 7.967797 9.307812 1.548367 0.000000 4.364263 6.333370 6.995223 5.498856 7.646945 3.840045 4.512124 2.452671 5.389275 6.692088 1.410303 2.822546 8.950249 9.220591 0.000000 4.781555 7.096182 7.585628 6.071006 8.432027 3.834191 4.861585 2.455206 6.021543 7.359826 2.826810 1.413276 9.794387 10.401793 2.447304 0.000000 5.090172 7.272558 7.830553 6.347694 8.625817 4.345904 5.204674 2.836254 6.263529 7.594355 2.449414 2.447108 9.959696 10.364693 1.415671 1.412939 0.000000 6.478590 4.566247 4.763301 5.038119 3.097823 7.231151 6.312526 8.260234 5.164758 4.154534 8.080496 9.619898 2.584655 1.543581 9.297982 10.665869 10.523868 0.000000 2.104692 4.011239 4.656587 2.892076 5.092096 1.104987 2.203638 2.161249 2.904744 4.168750 3.455510 2.613219 6.465967 7.457921 4.612319 4.024022 4.841045 7.852417 0.000000 3.309187 4.396749 2.653413 2.134657 4.071754 2.224293 1.100155 3.207947 3.233206 2.768127 4.002283 3.967742 5.173652 6.064722 5.202558 5.174840 5.697706 6.840225 2.415055 0.000000 3.015259 4.150128 2.983403 2.134210 4.137829 2.222871 1.104436 2.688960 3.013837 2.919484 2.821951 3.849474 5.291335 5.768406 4.025956 4.801656 4.875192 6.312953 3.084635 1.786745 0.000000 2.866326 4.397096 5.261703 3.661722 5.604008 2.758974 3.065424 2.181821 3.524312 4.784416 1.096286 3.439964 6.892458 7.110353 2.175190 3.922914 3.441743 7.130702 3.821639 4.032187 2.550060 0.000000 3.862207 6.117317 6.550491 5.008965 7.329625 2.733949 3.893798 2.178519 5.014568 6.282907 3.440405 1.097147 8.689084 9.571943 3.919641 2.178179 3.440297 9.961740 2.348576 3.962013 4.315889 4.347023 0.000000 6.176061 4.340768 3.827544 4.422595 2.097316 6.710453 5.761070 8.062294 4.788501 3.292499 8.365462 9.227827 1.106854 2.188188 9.737564 10.490136 10.720148 2.824888 6.959048 5.921374 6.177375 7.669679 9.259181 0.000000 6.128755 4.847574 2.502011 3.980024 2.090198 6.266489 5.018939 7.545879 4.841454 2.569218 7.861057 8.659420 1.103633 2.184737 9.187922 9.880078 10.117984 3.528870 6.543762 4.960883 5.310009 7.235624 8.700244 1.791748 0.000000 3.843731 1.948390 3.240542 2.493837 1.030046 4.620669 3.967172 5.908533 2.443180 2.065790 6.161107 7.137549 2.188070 3.039784 7.539308 8.360062 8.536593 3.109520 5.014674 4.480226 4.430853 5.467407 7.277234 2.442460 3.009383 0.000000 7.516612 5.857674 4.356481 5.576909 3.447738 7.917150 6.700070 9.036631 6.167384 4.279538 9.013723 10.308402 2.161910 1.108229 10.254700 11.410302 11.387907 2.184031 8.417029 6.902462 6.711430 8.167467 10.538864 2.518272 2.461613 4.011147 0.000000 6.303203 4.995726 3.247711 4.371674 2.773082 6.597706 5.332301 7.564259 5.067911 3.201062 7.415057 8.866908 2.170865 1.106589 8.599062 9.878854 9.761432 2.188760 7.242346 5.648246 5.160941 6.549361 9.209418 3.090624 2.501337 3.413873 1.777527 0.000000 5.064926 6.804453 7.495721 6.097711 8.081539 4.718932 5.228651 3.444130 5.966312 7.197074 2.174536 3.917920 9.323206 9.418566 1.095421 3.439872 2.179957 9.400795 5.582451 5.982845 4.590719 2.502445 5.014977 10.142382 9.613190 7.962546 10.443200 8.744245 0.000000 5.693512 8.029253 8.450216 6.992629 9.363354 4.708030 5.754761 3.445694 6.955759 8.270726 3.922106 2.177556 10.721532 11.393035 3.441306 1.095301 2.179132 11.696834 4.702660 5.935842 5.761752 5.018184 2.505814 11.394277 10.759650 9.302179 12.387104 10.880687 4.346761 0.000000 6.151199 8.305483 8.838358 7.416691 9.672206 5.441442 6.265547 3.931804 7.326137 8.639473 3.441616 3.440655 10.988998 11.332814 2.181538 2.179357 1.095551 11.466062 5.915557 6.733432 5.870417 4.345632 4.345911 11.768843 11.145739 9.583205 12.350421 10.690603 2.511586 2.511891 0.000000 5.567607 3.679416 4.583365 4.382357 2.810314 6.426912 5.655532 7.393715 4.317266 3.775800 7.166502 8.770142 2.864059 2.201500 8.373799 9.784986 9.611475 1.105782 7.103143 6.317915 5.652749 6.201680 9.157857 3.199488 3.875588 2.572366 3.111831 2.557065 8.470913 10.826851 10.547153 0.000000 6.920996 4.795261 5.426434 5.591529 3.481273 7.783065 6.965942 8.903013 5.576061 4.728193 8.820241 10.233428 2.855012 2.200480 10.076764 11.337876 11.269303 1.106872 8.304196 7.464215 7.102891 7.901836 10.501059 2.646566 3.845305 3.331504 2.546697 3.114264 10.226241 12.348257 12.236378 1.788439 0.000000 7.268686 5.454380 5.510763 5.882179 4.101416 8.004878 7.058954 8.915402 6.021264 5.022855 8.584452 10.303193 3.542199 2.197892 9.714437 11.264549 11.001433 1.104897 8.708263 7.620263 6.914903 7.577501 10.727060 3.835824 4.364720 4.143589 2.531165 2.534420 9.699863 12.320055 11.890001 1.783268 1.785771 0.000000 C13H16N2O3 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 0 232.15069999999992 AuxInfo=1/0/N:18,14,17,15,16,11,12,13,7,8,6,10,9,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,16.1,17.1/rA:34OO1O1NNCCC3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s6;s1s2s4;s3s4s5;s8;s8;s5;s13;s11;s12;s15s16;s14;s6;s7;s7;s11;s12;s13;s13;s5;s14;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0645916 0.1673967 0.1657170 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= 9870 NPrTT= 50512 LenC2= 8461 LenP2D= 27303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.02D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 204 204 204 204 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -838.723816302462 -838.429762026751 0.294054275711 -838.979926566436 -0.550164539684 -839.092569747212 -0.112643180776 -839.119208811353 -0.026639064141 -839.133648293398 -0.014439482045 -839.134567294464 -0.000919001066 -839.134609633728 -0.000042339264 -839.134634169510 -0.000024535782 -839.134807776861 -0.000173607350 -839.134807404365 0.000000372496 -839.134808145993 -0.000000741628 -839.134808197875 -0.000000051882 -839.134808239692 -0.000000041817 -839.134808242869 -0.000000003177 -839.134808242984 -0.000000000114 -839.134808243010 -0.000000000027 -839.134808243021 -0.000000000011 -839.134808243 18 8.351233228015e+02 -4.499021872153e+03 1.553920824439e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736133. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.64D-15 1.00D-09 XBig12= 3.08D+02 6.67D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 8.18D+01 1.80D+00. 102 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 2.81D-01 5.49D-02. 102 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 1.23D-04 8.16D-04. 72 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 2.19D-08 1.38D-05. 7 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 2.83D-12 1.46D-07. 3 vectors produced by pass 6 Test12= 9.64D-15 1.00D-09 XBig12= 9.36D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 490 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.098 5.511 134.464 10.023 -5.649 121.075 347.025 21.778 257.563 28.878 -0.544 234.119 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2110.900S 2017-05-29T11:52:28.000+02:00 -18.81815 -18.77163 -18.73974 -14.06492 -14.02387 -10.06612 -10.03712 -9.99186 -9.96362 -9.93544 -9.93253 -9.92536 -9.92350 -9.92321 -9.92283 -9.92251 -9.89572 -9.88352 -1.03431 -0.96763 -0.95737 -0.87450 -0.84644 -0.79817 -0.73806 -0.70882 -0.69237 -0.67899 -0.64071 -0.60912 -0.59913 -0.56608 -0.54988 -0.54525 -0.52105 -0.49836 -0.48863 -0.46849 -0.44683 -0.43700 -0.42555 -0.42081 -0.40080 -0.39705 -0.39372 -0.38984 -0.38756 -0.38398 -0.37921 -0.36090 -0.35799 -0.34702 -0.34311 -0.33033 -0.32041 -0.31738 -0.30704 -0.30283 -0.29389 -0.26826 -0.25571 -0.24409 -0.24080 -0.23868 -0.22540 -0.21650 -0.06522 -0.05512 -0.04802 0.01234 0.02372 0.06973 0.07799 0.08214 0.08597 0.09346 0.09816 0.10493 0.10902 0.11256 0.11750 0.12033 0.12716 0.12963 0.14215 0.14561 0.14980 0.15494 0.16537 0.17495 0.18285 0.19156 0.19798 0.20116 0.20240 0.20459 0.21380 0.22349 0.23552 0.23752 0.25547 0.25948 0.26774 0.27201 0.27283 0.28112 0.28759 0.28851 0.29232 0.29529 0.29890 0.31401 0.32185 0.32828 0.33102 0.33378 0.33936 0.34842 0.35254 0.35998 0.36778 0.37879 0.37980 0.38912 0.39175 0.40220 0.41411 0.41635 0.42164 0.43672 0.45382 0.45983 0.46094 0.47743 0.48591 0.48736 0.49993 0.51982 0.54804 0.55844 0.58332 0.59451 0.60816 0.61618 0.62034 0.64585 0.65257 0.67138 0.68325 0.70848 0.71983 0.72880 0.76605 0.78791 0.79524 0.81511 0.84404 0.85496 0.87232 0.88597 0.89608 0.90326 0.91378 0.91861 0.94064 0.95404 0.96372 0.96788 0.98699 1.00182 1.02379 1.03278 1.04468 1.07164 1.08505 1.10178 1.11053 1.12435 1.12602 1.14429 1.16329 1.18444 1.20851 1.23534 1.29310 1.30844 1.32697 1.33346 1.42392 1.45117 1.47358 1.61945 1.70912 1.76589 22.28719 22.34692 22.39361 22.49308 22.50188 22.53891 22.55205 22.60504 22.60680 22.64153 22.64868 22.66987 22.75922 31.46062 31.49718 41.49519 41.52592 41.56049 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 O O O N N 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 -0.241221 -0.263098 -0.290047 -0.289013 -0.398042 -0.241639 -0.392813 0.532509 0.279224 0.312455 -0.365490 -0.449607 -0.361560 -0.342908 -0.225773 -0.216484 -0.234134 -0.684012 0.252996 0.273867 0.269668 0.241692 0.233478 0.210135 0.250313 0.361612 0.202576 0.224057 0.231860 0.232820 0.234635 0.222725 0.206793 0.222428 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 O O O N N C C C C C C C C C C C C C -0.241221 -0.263098 -0.290047 -0.289013 -0.036430 0.011357 0.150722 0.532509 0.279224 0.312455 -0.123797 -0.216130 0.098888 0.083725 0.006087 0.016336 0.000501 -0.032066 0.00000 -8.02121003e-01 -2.52738758e-01 -4.63991370e-01 2.30098494e+02 5.51112964e+00 1.34464326e+02 1.00234998e+01 -5.64909192e+00 1.21074632e+02 0.0005 0.0006 0.0008 3.4057 5.0470 10.0354 20.5776 22.7907 33.9304 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6634 22.5616 33.6565 57.4920 62.6363 88.1638 105.3650 149.0343 168.1164 208.9679 222.7235 234.4753 247.6891 267.2590 288.8752 345.6557 383.4021 402.7093 413.8462 496.5807 509.0725 580.3699 612.9676 614.3968 655.6142 681.0156 688.7054 703.9932 710.5565 743.6481 752.4855 773.5588 788.7288 799.8238 852.9101 865.8572 894.7972 904.5288 926.1883 964.9660 978.4197 988.5480 994.0759 1001.1415 1019.7095 1027.1069 1056.3729 1079.4600 1093.5984 1098.6635 1142.7528 1167.3878 1175.6926 1188.4382 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