Gaussian 09 GINC-KIMIK2076 CBGUSER 000046616 EM64L-G09RevD.01 13-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 204.1405999999999 1 1 AuxInfo=1/0/N:13,16,6,7,8,11,14,10,9,12,5,15,4,3,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.4,15.1/rA:35OO1N4NC3CCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s5;s9;s1s10;s9;s11s12;s1s2s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s13;s13;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20202.inp" -scrdir="/scratch/" chk=000046616.chk nprocshared=4 mem=3GB #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 000046616 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 16 16 16 12 15 15 5 6 7 8 15 16 32 9 10 17 18 19 20 21 22 23 24 25 11 13 12 26 14 27 14 28 29 30 31 33 34 35 1.361 1.4084 1.2276 1.5306 1.5259 1.5262 1.5273 1.3797 1.4444 1.0153 1.3547 1.3569 1.0951 1.096 1.0938 1.0947 1.0944 1.093 1.0899 1.0997 1.0939 1.395 1.4939 1.3949 1.0808 1.395 1.0868 1.3948 1.1023 1.0921 1.0915 1.0866 1.0927 1.0927 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 5 6 6 7 15 15 16 3 3 9 3 3 3 17 17 18 3 3 3 20 20 21 3 3 3 23 23 24 5 5 11 5 5 12 9 9 14 1 1 10 9 9 9 28 28 29 11 11 12 1 1 2 4 4 4 33 33 34 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 15 6 7 8 7 8 8 16 32 32 9 10 10 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 11 13 13 12 26 26 14 27 27 10 14 14 28 29 30 29 30 30 12 31 31 2 4 4 33 34 35 34 35 35 114.9522 108.7578 108.7672 112.2129 110.845 108.1565 108.1155 123.557 118.2244 118.2186 117.8483 116.121 126.0307 109.6613 108.1395 110.4774 108.9945 113.243 106.1414 108.6216 108.0004 109.7808 109.849 110.2013 110.3396 113.3788 106.1107 110.3922 101.3671 119.6677 104.115 117.0033 124.0333 118.9634 116.9583 126.2439 116.7564 119.9987 121.1175 118.8837 120.0054 119.988 120.0065 107.2011 113.4959 115.3008 100.2982 101.1923 116.734 120.0025 119.6319 120.3656 123.6458 110.7509 125.6031 108.1774 108.1807 111.4284 109.2996 109.852 109.8512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 12 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 16 16 32 32 15 15 15 32 32 32 3 3 10 10 3 3 9 9 5 5 13 13 5 5 5 11 11 11 5 5 26 26 9 9 27 27 1 1 10 10 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 15 15 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 15 15 15 15 16 16 16 16 16 16 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 10 14 2 4 9 10 9 10 9 10 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 2 1 2 33 34 35 33 34 35 11 13 11 13 12 26 12 26 14 27 14 27 28 29 30 28 29 30 1 14 1 14 12 31 12 31 11 31 11 31 -89.9089 89.9972 -0.1242 -179.9935 -150.0345 29.9944 89.1486 -90.8226 -30.4205 149.6083 51.1542 169.8891 -74.3495 170.684 -70.5811 45.1803 -70.9558 47.7791 163.5404 61.0493 -179.8578 -59.5101 -58.4748 60.618 -179.0342 -176.8598 -57.767 62.5808 92.3539 -157.2587 -45.0376 -147.6816 -37.2942 74.9269 -27.5953 82.792 -164.9868 179.9985 0.1323 0.0044 -179.8617 -120.2315 121.4756 0.6215 59.7626 -58.5303 -179.3844 -179.9986 -0.0318 -0.0306 179.9362 179.9818 2.4084 0.0133 -177.5601 0.0193 -179.8447 -179.9493 0.1867 -167.5267 -57.7326 80.6905 12.4395 122.2336 -99.3433 179.9214 0.0153 -2.2702 177.8237 0.0071 -179.9835 179.8741 -0.1165 -179.931 0.0595 -0.0249 179.9656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 8215 LenP2D= 26991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.94D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00245 0.00331 0.00447 0.00531 0.01097 0.01177 0.01426 0.01602 0.01807 0.01917 0.02077 0.02136 0.02157 0.02201 0.02267 0.02429 0.02760 0.03224 0.05229 0.05418 0.05613 0.05666 0.05770 0.05843 0.05944 0.06000 0.06287 0.06592 0.06754 0.07450 0.07521 0.07804 0.15258 0.15607 0.15710 0.15818 0.15861 0.15932 0.15965 0.15992 0.16000 0.16000 0.16000 0.16003 0.16012 0.16055 0.16076 0.16114 0.16224 0.16361 0.16615 0.16835 0.19777 0.21861 0.22475 0.23677 0.23798 0.24406 0.24808 0.25027 0.26112 0.29804 0.29917 0.31407 0.31855 0.33164 0.33613 0.33781 0.34121 0.34222 0.34286 0.34311 0.34342 0.34421 0.34504 0.34513 0.34555 0.34582 0.34625 0.34854 0.35159 0.35193 0.35279 0.35958 0.38937 0.39438 0.42529 0.44988 0.45161 0.45310 0.46565 0.47869 0.49184 0.49834 0.55548 0.81540 0.90591 0.93114 RFO step: Lambda=-2.05398066D-07. 1 2 3 0.00217771 0.00000366 0.00000000 0.00000262 0.00000014 0.00000014 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 2.65475 2.73912 2.37372 2.92312 2.90301 2.90256 2.89966 2.56920 2.77948 1.93068 2.69689 2.66625 2.07651 2.07988 2.07553 2.07814 2.08130 2.07068 2.06728 2.08082 2.07856 2.69325 2.88473 2.67037 2.05542 2.65120 2.06942 2.66484 2.08262 2.08282 2.09227 2.06538 2.08599 2.08591 2.07957 2.15489 1.97119 1.91351 1.93371 1.85587 1.84921 1.93854 2.13739 2.05217 2.09363 2.12530 2.02402 2.13361 1.91567 1.87269 1.92344 1.91687 1.92593 1.90850 1.88703 1.89978 1.92092 1.92576 1.91098 1.91910 1.92299 1.89481 1.88863 1.91475 1.91812 1.92427 2.01403 2.25077 2.01773 2.09106 2.15763 2.03450 2.15967 2.05539 2.06811 2.18078 2.00834 2.09406 1.90597 2.01850 1.94367 1.85297 1.85552 1.87841 2.07392 2.11846 2.09080 2.17662 1.86931 2.23726 1.93162 1.93135 1.89499 1.90485 1.90025 1.90025 0.00271 -3.13762 0.00905 -3.13295 -3.04440 0.12102 1.17274 -1.94503 -0.97301 2.19241 1.01673 3.09890 -1.10785 3.11608 -1.08494 0.99150 -1.10315 0.97901 3.05545 1.03284 3.12507 -1.05376 -1.10342 0.98881 3.09316 -3.10746 -1.01523 1.08913 1.08342 -3.10258 -1.01406 -3.05594 -0.95876 1.12976 -1.04776 1.04942 3.13794 3.14088 -0.00113 0.00198 -3.14004 -2.07703 2.09226 0.00769 1.06181 -1.05209 -3.13665 -3.11889 0.06387 -0.00263 -3.10305 3.12514 -0.02000 0.00750 -3.13765 -0.00304 -3.14151 3.10305 -0.03541 -2.76027 -0.67237 1.47903 0.42256 2.51046 -1.62133 3.13617 -0.00674 -0.00212 3.13816 0.00371 -3.14092 -3.14103 -0.00248 -3.14146 0.00312 0.00132 -3.13728 -0.00017 -0.00004 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00009 0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00009 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00000 0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00004 -0.00002 0.00006 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00005 -0.00005 0.00000 -0.00003 0.00005 0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00005 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00006 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00003 0.00000 0.00000 0.00005 0.00003 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 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-0.00017 0.00049 -0.00001 0.00009 -0.00006 0.00005 0.00048 0.00037 -0.00012 -0.00023 2.65442 2.73901 2.37363 2.92331 2.90297 2.90251 2.89971 2.56922 2.77949 1.93067 2.69694 2.66628 2.07655 2.07988 2.07555 2.07819 2.08129 2.07070 2.06729 2.08078 2.07860 2.69337 2.88475 2.67045 2.05544 2.65117 2.06940 2.66500 2.08260 2.08290 2.09226 2.06542 2.08602 2.08590 2.07957 2.15483 1.97122 1.91319 1.93377 1.85605 1.84937 1.93844 2.13733 2.05214 2.09371 2.12524 2.02397 2.13371 1.91549 1.87272 1.92347 1.91687 1.92599 1.90855 1.88702 1.89975 1.92083 1.92577 1.91106 1.91914 1.92290 1.89490 1.88869 1.91471 1.91799 1.92437 2.01390 2.25065 2.01798 2.09113 2.15758 2.03447 2.15970 2.05547 2.06802 2.18082 2.00852 2.09385 1.90584 2.01817 1.94416 1.85299 1.85533 1.87853 2.07406 2.11856 2.09056 2.17652 1.86934 2.23732 1.93167 1.93137 1.89494 1.90485 1.90020 1.90028 0.00651 -3.13446 0.00675 -3.13437 -3.04415 0.12216 1.17296 -1.94392 -0.97249 2.19382 1.01729 3.09937 -1.10727 3.11639 -1.08472 0.99183 -1.10280 0.97928 3.05583 1.03284 3.12506 -1.05379 -1.10339 0.98883 3.09316 -3.10766 -1.01544 1.08889 1.08524 -3.10081 -1.01208 -3.05395 -0.95681 1.13192 -1.04552 1.05162 3.14035 3.13980 -0.00130 0.00070 -3.14040 -2.07624 2.09301 0.00843 1.06281 -1.05114 -3.13572 -3.11754 0.06478 -0.00222 -3.10308 3.12369 -0.02155 0.00694 -3.13830 -0.00317 -3.14159 3.10330 -0.03512 -2.76479 -0.67719 1.47452 0.41761 2.50522 -1.62626 3.13590 -0.00634 -0.00229 3.13865 0.00369 -3.14083 -3.14109 -0.00242 -3.14098 0.00349 0.00120 -3.13751 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000023 0.007844 0.002178 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.799370e-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 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 16 16 16 12 15 15 5 6 7 8 15 16 32 9 10 17 18 19 20 21 22 23 24 25 11 13 12 26 14 27 14 28 29 30 31 33 34 35 1.4048 1.4495 1.2561 1.5468 1.5362 1.536 1.5344 1.3596 1.4708 1.0217 1.4271 1.4109 1.0988 1.1006 1.0983 1.0997 1.1014 1.0958 1.094 1.1011 1.0999 1.4252 1.5265 1.4131 1.0877 1.403 1.0951 1.4102 1.1021 1.1022 1.1072 1.093 1.1039 1.1038 1.1005 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 12 5 5 5 6 6 7 15 15 16 3 3 9 3 3 3 17 17 18 3 3 3 20 20 21 3 3 3 23 23 24 5 5 11 5 5 12 9 9 14 1 1 10 9 9 9 28 28 29 11 11 12 1 1 2 4 4 4 33 33 34 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 15 6 7 8 7 8 8 16 32 32 9 10 10 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 11 13 13 12 26 26 14 27 27 10 14 14 28 29 30 29 30 30 12 31 31 2 4 4 33 34 35 34 35 35 123.4661 112.9408 109.636 110.7935 106.3333 105.9519 111.0704 122.4634 117.5804 119.956 121.7707 115.9679 122.2467 109.7601 107.2972 110.2048 109.8285 110.3479 109.3487 108.119 108.8494 110.0609 110.3379 109.4912 109.956 110.1792 108.5645 108.2108 109.7069 109.9 110.2527 115.3956 128.9594 115.6072 119.8087 123.623 116.568 123.7401 117.7654 118.4943 124.9498 115.0696 119.9806 109.204 115.6517 111.3641 106.1676 106.3133 107.625 118.8269 121.3789 119.7941 124.711 107.1035 128.1854 110.6734 110.658 108.575 109.14 108.8762 108.8765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 15 15 12 12 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 16 16 32 32 15 15 15 32 32 32 3 3 10 10 3 3 9 9 5 5 13 13 5 5 5 11 11 11 5 5 26 26 9 9 27 27 1 1 10 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 15 15 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 15 15 15 15 16 16 16 16 16 16 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 10 14 2 4 9 10 9 10 9 10 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 2 1 2 33 34 35 33 34 35 11 13 11 13 12 26 12 26 14 27 14 27 28 29 30 28 29 30 1 14 1 14 12 31 12 31 11 31 11 0.1553 -179.7727 0.5188 -179.5046 -174.4315 6.9337 67.193 -111.4418 -55.7492 125.6159 58.2545 177.5538 -63.475 178.5384 -62.1623 56.809 -63.2061 56.0932 175.0645 59.1776 179.0534 -60.376 -63.2212 56.6546 177.2252 -178.0441 -58.1683 62.4023 62.0755 -177.765 -58.1013 -175.0926 -54.933 64.7307 -60.0323 60.1273 179.7909 179.9594 -0.065 0.1134 -179.911 -119.0052 119.8775 0.4405 60.8373 -60.2801 -179.717 -178.6994 3.6593 -0.1506 -177.7919 179.0574 -1.1461 0.4297 -179.7739 -0.1744 -179.9951 177.7919 -2.0288 -158.1518 -38.5239 84.7421 24.211 143.8389 -92.8951 179.6891 -0.3862 -0.1214 179.8033 0.2125 -179.9615 -179.968 -0.142 -179.9923 0.1789 0.0759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1405999999999 AuxInfo=1/0/N:13,16,6,7,8,11,14,10,9,12,5,15,4,3,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.4,15.1/rA:35OO1N4NC3CCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s5;s9;s1s10;s9;s11s12;s1s2s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s13;s13;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325125 0.000000 4.838802 5.331891 0.000000 2.294297 2.319981 6.712351 0.000000 3.597520 4.245802 1.530642 5.625652 0.000000 4.875892 5.051264 1.525890 6.352342 2.484614 0.000000 5.473431 6.455017 1.526224 7.484509 2.485032 2.512986 0.000000 6.041467 6.169175 1.527287 7.858553 2.538311 2.472521 2.472151 0.000000 4.151004 4.716492 2.472895 6.232420 1.354671 3.683098 3.243107 2.832887 0.000000 2.386783 3.303353 2.452095 4.366627 1.356880 2.716698 3.237670 3.711410 2.416339 0.000000 3.658589 4.297095 3.747951 5.679038 2.344593 4.776452 4.451993 4.197392 1.394973 2.789989 0.000000 1.361020 2.671105 3.734168 3.532536 2.345800 4.077984 4.447822 4.833909 2.789984 1.394855 2.416152 0.000000 5.644700 6.061301 2.908060 7.704485 2.516356 4.302939 3.479850 2.518298 1.493878 3.793042 2.489157 4.283702 0.000000 2.386567 3.302892 4.238076 4.366762 2.707547 4.934191 4.944983 5.028780 2.416214 2.416032 1.395050 1.394847 3.775636 0.000000 1.408364 1.227573 5.507001 1.379651 4.355799 5.275276 6.392815 6.571192 4.913149 3.181422 4.412288 2.335193 6.367472 3.181938 0.000000 3.677012 2.900014 7.788369 1.444397 6.777537 7.266043 8.682058 8.837581 7.378036 5.564282 6.827365 4.810712 8.808669 5.564680 2.488531 0.000000 4.644114 4.337014 2.156855 5.884336 2.642868 1.095096 3.455718 2.794832 3.734454 2.721184 4.670556 3.908182 4.450542 4.741015 4.771251 6.655275 0.000000 5.961166 6.041372 2.137985 7.358999 3.424051 1.096030 2.817895 2.578623 4.500132 3.802514 5.702552 5.169823 4.839836 5.979660 6.317990 8.205033 1.783769 0.000000 4.548336 5.043229 2.166250 5.953260 2.848334 1.093839 2.652275 3.419685 4.176899 2.645804 5.125665 3.978234 4.991978 5.045959 5.035197 6.916579 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AuxInfo=1/0/N:13,16,6,7,8,11,14,10,9,12,5,15,4,3,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.4,15.1/rA:35OO1N4NC3CCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s5;s9;s1s10;s9;s11s12;s1s2s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s13;s13;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.398416 0.000000 5.007708 4.751290 0.000000 2.260206 2.353246 6.699653 0.000000 3.763771 4.174106 1.546848 5.727019 0.000000 5.038397 4.049279 1.536208 6.275398 2.570044 0.000000 5.877619 5.639675 1.535968 7.562244 2.519674 2.458917 0.000000 6.036638 5.861967 1.534436 7.766089 2.536228 2.451549 2.531468 0.000000 4.276501 5.292702 2.598865 6.461930 1.427133 3.909356 3.181991 3.106980 0.000000 2.498966 2.822603 2.508926 4.330854 1.410920 2.772032 3.497154 3.623090 2.485185 0.000000 3.667480 5.288584 3.861465 5.927628 2.410914 4.969772 4.454557 4.435930 1.425205 2.792763 0.000000 1.404831 2.942764 3.825597 3.604573 2.443310 4.177771 4.698059 4.817516 2.874926 1.413098 2.421712 0.000000 5.789509 6.762336 3.204972 7.986633 2.665828 4.715245 3.422316 3.181203 1.526533 3.939806 2.498422 4.393230 0.000000 2.375069 4.335006 4.363543 4.613581 2.819158 5.108666 5.096271 5.155335 2.494119 2.444783 1.402952 1.410171 3.830062 0.000000 1.449478 1.256120 5.342710 1.359562 4.422439 4.942014 6.230339 6.431546 5.271827 3.014073 4.929669 2.514024 6.794767 3.745918 0.000000 3.678343 2.936572 7.650396 1.470838 6.872883 6.974309 8.494776 8.720057 7.752062 5.462398 7.331004 4.952292 9.275678 6.050966 2.481630 0.000000 4.735159 3.654844 2.169974 5.840292 2.802103 1.098842 3.429820 2.701249 4.138320 2.713715 5.043720 4.010379 5.063146 5.026137 4.549517 6.497835 0.000000 6.131327 4.986738 2.139333 7.274558 3.493952 1.100625 2.664430 2.602534 4.717975 3.863206 5.900150 5.272787 5.271123 6.156514 5.963441 7.870304 1.799808 0.000000 4.700080 3.501407 2.175254 5.752807 2.850070 1.098325 2.661271 3.425193 4.228492 2.691986 5.125286 4.010382 5.197303 5.073165 4.454803 6.379256 1.803631 1.794078 0.000000 5.485059 5.184071 2.149218 7.041045 2.721000 2.685760 1.099702 3.469423 3.482861 3.339183 4.527458 4.442762 4.006639 4.950700 5.759389 7.930949 3.683689 3.052121 2.418678 0.000000 6.797997 6.269503 2.159937 8.342313 3.472964 2.640186 1.101377 2.744589 4.188713 4.387337 5.511402 5.673742 4.253115 6.153897 7.004050 9.161851 3.665913 2.370161 2.932641 1.806734 0.000000 6.254619 6.387658 2.171292 8.128294 2.759049 3.428924 1.095756 2.795151 2.891909 3.956934 4.171185 4.969069 2.713724 5.062439 6.820563 9.176028 4.293844 3.655471 3.691541 1.792806 1.799305 0.000000 6.436448 6.609292 2.170100 8.349264 2.794816 3.421369 2.776631 1.093959 2.832476 4.093887 4.180786 5.113233 2.410469 5.154711 7.034055 9.413997 3.726440 3.596047 4.290074 3.779951 3.094446 2.592673 0.000000 6.920174 6.445316 2.154717 8.505193 3.481728 2.612050 2.755628 1.101122 4.139504 4.475325 5.500443 5.761861 4.082471 6.199073 7.161950 9.345250 2.976911 2.278793 3.613801 3.739751 2.508802 3.144698 1.794883 0.000000 5.761204 5.590365 2.149242 7.404980 2.734577 2.692123 3.470989 1.099929 3.343523 3.552487 4.472301 4.642076 3.629568 5.033486 6.120785 8.336843 2.473642 2.984742 3.716698 4.279349 3.742671 3.786476 1.796031 1.805775 0.000000 2.710239 2.044795 2.733962 4.011817 2.207550 2.358852 3.725937 3.902802 3.487455 1.087682 3.879138 2.134192 4.863946 3.405448 2.654050 4.916924 2.183920 3.436504 2.065919 3.469475 4.432657 4.430176 4.601259 4.562356 3.786494 0.000000 4.526755 6.327683 4.752746 6.763837 3.404241 5.972015 5.209239 5.153972 2.164385 3.887827 1.095088 3.408559 2.627252 2.152532 5.872015 8.203488 6.067493 6.849882 6.165236 5.334582 6.249920 4.732216 4.699296 6.212627 5.215942 4.973982 0.000000 6.147092 7.409636 4.215677 8.393818 3.496075 5.715541 4.262075 4.282141 2.156765 4.622928 2.563233 4.804764 1.102076 3.957861 7.290733 9.749278 6.075017 6.307347 6.094662 4.700949 5.125856 3.431455 3.473956 5.161948 4.704700 5.622946 2.249451 0.000000 6.435473 7.129485 3.036124 8.562289 2.984840 4.564038 2.822208 3.008257 2.236474 4.355874 3.400488 5.036902 1.102179 4.656917 7.312116 9.782508 5.112251 4.934715 5.040499 3.518958 3.510789 1.916940 2.188252 3.684634 3.750090 5.146791 3.601390 1.762334 0.000000 6.259351 7.192594 3.567894 8.427402 3.174595 5.009097 4.054929 3.066399 2.188051 4.422661 3.054526 4.890044 1.107180 4.336501 7.243285 9.701628 5.191959 5.489724 5.671488 4.796965 4.738382 3.442677 2.168840 3.955545 3.304826 5.302114 3.102586 1.768021 1.783151 0.000000 2.569012 4.855798 5.456172 4.590688 3.912110 6.158247 6.152640 6.218407 3.482058 3.433951 2.181662 2.171354 4.678727 1.092954 4.018294 6.061494 6.023248 7.220297 6.068727 5.950790 7.221570 6.073972 6.174979 7.273751 6.044842 4.297508 2.494655 4.614234 5.561422 5.145989 0.000000 2.309275 3.223449 7.182477 1.021669 6.043955 6.943558 8.030691 8.215820 6.572640 4.709772 5.828290 3.711536 8.074154 4.443556 2.044121 2.169765 6.525416 7.986025 6.467237 7.521483 8.889848 8.484129 8.692810 9.037616 7.846744 4.607636 6.539914 8.361350 8.737494 8.516256 4.182490 0.000000 4.279705 3.683840 8.326449 2.127972 7.530433 7.639558 9.291681 9.271193 8.371424 6.133311 7.900196 5.571581 9.884252 6.601451 3.200169 1.103861 7.037357 8.523520 7.151528 8.808384 9.951225 9.964965 9.970324 9.907663 8.774609 5.615926 8.735421 10.364465 10.457808 10.214940 6.537170 2.565042 0.000000 4.282307 3.691819 8.342335 2.127748 7.547242 7.691710 9.043880 9.511504 8.384344 6.147404 7.906843 5.579159 9.907263 6.605015 3.204870 1.103818 7.326377 8.577764 6.988576 8.375016 9.722033 9.707443 10.178967 10.131186 9.211438 5.632478 8.739638 10.314510 10.382584 10.419478 6.534403 2.561766 1.798870 0.000000 3.958769 2.493968 7.221261 2.098945 6.649924 6.363775 8.051680 8.291141 7.688336 5.268195 7.469290 5.047671 9.188690 6.297444 2.553277 1.100459 5.891375 7.173065 5.739844 7.496945 8.614177 8.830072 9.074902 8.810514 7.932631 4.537442 8.424788 9.764054 9.599346 9.605411 6.490991 3.025634 1.793188 1.793157 0.000000 0.9344333 0.2854690 0.2304572 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= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 8179 LenP2D= 26740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.54D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -727.041102947638 -726.964083445987 0.077019501651 -727.271200718815 -0.307117272829 -727.257615046612 0.013585672203 -727.363132310413 -0.105517263801 -727.402416701548 -0.039284391135 -727.402792583555 -0.000375882007 -727.403037879737 -0.000245296183 -727.403044745862 -0.000006866125 -727.403168104791 -0.000123358929 -727.403167618186 0.000000486605 -727.403168545603 -0.000000927418 -727.403168623053 -0.000000077450 -727.403168657756 -0.000000034702 -727.403168662559 -0.000000004803 -727.403168662626 -0.000000000068 -727.403168662636 -0.000000000010 -727.403168663 17 7.249898157575e+02 -3.979865095890e+03 1.376781591502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.10133223e+00 -1.57240438e+00 6.23125354e-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 8 8 7 7 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 -0.022135365 -0.006879127 0.025913757 0.015794450 0.000416308 -0.035010600 0.000672442 0.005278262 0.000805428 0.029621902 0.008291203 0.008507543 0.034642113 -0.047126706 -0.005098372 0.012338586 -0.010016106 0.000580864 -0.002634877 -0.007548779 -0.000818499 0.010553700 -0.046502615 -0.012485235 0.018822701 0.036854157 -0.012627520 -0.037933004 -0.003772254 0.016691406 -0.011383151 0.008375111 0.002339028 0.020872270 0.011426680 -0.004341451 0.002123371 0.052554400 0.006540504 -0.005439106 0.012688953 -0.000116977 -0.045964685 -0.011109675 0.011096397 -0.005737904 -0.001228063 0.001333841 -0.003586445 0.001017525 0.000443332 0.003775740 -0.001820058 -0.001394831 -0.005046552 0.001412479 0.000045239 -0.001912217 0.000305994 0.003178594 0.004304315 -0.003350375 0.001168815 0.000336386 0.003675090 0.000638378 -0.007257860 0.008723624 -0.002835959 -0.001825287 -0.009332679 -0.000118353 0.001883714 0.007830429 0.002806703 -0.000892454 -0.005872483 -0.000592987 0.003389261 0.003731119 -0.001377917 -0.004261386 0.006077151 0.001237992 0.007504593 -0.007002662 -0.003297482 0.006027429 -0.005893220 0.000452875 -0.005347949 0.001730373 0.000611584 0.000966944 0.001206328 0.005614229 -0.009102956 0.002967192 -0.003872064 -0.006151073 -0.007852730 -0.002713695 0.002982353 0.000745150 -0.003304569 0.052554400 0.014055082 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -727.452786471289 -727.452808264252 -0.000021792963 -727.452808169978 0.000000094274 -727.452808367515 -0.000000197538 -727.452808408370 -0.000000040855 -727.452808415685 -0.000000007314 -727.452808415855 -0.000000000170 -727.452808415892 -0.000000000037 -727.452808415877 0.000000000015 -727.452808416 9 7.238661353554e+02 -3.935286119783e+03 1.355283633188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.926587 -18.861480 -14.281753 -14.141672 -10.161849 -10.100307 -10.099971 -10.091245 -10.090409 -10.090266 -10.060987 -10.039520 -10.036782 -10.033193 -10.027684 -10.023519 -1.126290 -1.075355 -1.052886 -0.965053 -0.917584 -0.844079 -0.828585 -0.826720 -0.815847 -0.775868 -0.758317 -0.733077 -0.693214 -0.677565 -0.655391 -0.633661 -0.616134 -0.611001 -0.591681 -0.561471 -0.557568 -0.544418 -0.537612 -0.528417 -0.524924 -0.519028 -0.511710 -0.510579 -0.506503 -0.501811 -0.496455 -0.492067 -0.483810 -0.474229 -0.458111 -0.451656 -0.448353 -0.442506 -0.433707 -0.407891 -0.364469 -0.343579 -0.338527 -0.321941 -0.178143 -0.167916 -0.125515 -0.113990 -0.082484 -0.079005 -0.073252 -0.070865 -0.051590 -0.032668 -0.030791 -0.029571 -0.019661 -0.014706 -0.009770 0.000079 0.003899 0.013698 0.015971 0.026779 0.032598 0.037456 0.039846 0.046450 0.051799 0.056733 0.061408 0.070027 0.082168 0.085314 0.090879 0.102280 0.106213 0.118288 0.130576 0.134258 0.144003 0.148720 0.153855 0.160703 0.162456 0.172004 0.173474 0.181204 0.186008 0.196123 0.197458 0.209326 0.216239 0.222607 0.225995 0.245255 0.250632 0.257293 0.261278 0.267744 0.279376 0.286873 0.296224 0.299192 0.310252 0.323156 0.341500 0.344240 0.357935 0.366057 0.395557 0.400159 0.409498 0.425004 0.447150 0.456560 0.482372 0.492055 0.505930 0.533171 0.548272 0.561285 0.573494 0.601967 0.628541 0.636833 0.666319 0.705712 0.709369 0.736648 0.749650 0.760751 0.782929 0.799130 0.813694 0.815880 0.828813 0.850841 0.866515 0.879832 0.921135 0.930780 0.940913 0.961338 0.967887 0.973504 0.978043 0.991587 1.002174 1.011291 1.027414 1.038594 1.043525 1.061636 1.073284 1.079478 1.112981 1.142495 1.168078 1.232305 1.269705 1.308693 1.344210 1.457228 1.608847 1.637755 22.165604 22.255882 22.380085 22.418898 22.423767 22.442972 22.451062 22.460275 22.497837 22.561134 22.580326 22.669675 31.341103 31.364553 41.411971 41.424477 29.115263 29.117385 22.050053 22.045911 15.960006 15.956101 15.955973 15.955698 15.955552 15.955581 15.956102 15.951486 15.954436 15.953586 15.955464 15.957921 2.450832 1.792595 2.739368 2.064119 1.563999 1.526946 1.573056 1.466981 1.518694 1.576901 1.588489 1.597840 1.584841 1.543935 1.556976 1.549411 1.332024 1.255009 1.430052 1.263748 1.391005 1.002259 1.159703 1.402068 1.716969 1.399199 1.070770 1.229409 1.208620 1.685473 1.110079 1.586383 1.182484 1.399026 1.452391 1.224774 1.223764 1.484967 2.221236 1.713983 1.194463 2.469954 1.819071 1.812683 1.504924 1.591623 1.836659 2.376820 1.822565 2.069921 1.708442 1.363373 2.336650 1.378265 1.550897 1.505027 1.234055 1.087765 1.299054 1.213147 1.236385 1.418196 1.577973 1.330248 1.479527 1.701895 1.298731 1.411092 1.283714 1.247664 1.079375 1.421413 0.892190 2.091849 1.338317 1.270821 1.485210 1.257960 1.485119 1.559061 1.594716 1.623036 1.602660 1.425194 1.436685 1.293792 1.515375 1.448867 1.647175 1.768179 2.016406 1.439287 1.445505 1.693023 0.985822 1.893552 2.763560 1.722732 1.877997 2.125782 1.760558 2.123975 1.784256 1.727270 1.825377 1.554172 1.913376 2.033707 1.942289 1.811212 2.113407 1.771149 2.830479 2.287336 2.079667 2.498838 2.416787 3.118751 2.223015 2.384504 2.035570 2.288032 2.738349 2.280862 2.146603 2.640148 2.430478 2.696170 2.941189 2.889290 2.770509 2.812223 3.026740 3.066466 2.978944 2.956746 2.891236 2.866458 2.834385 2.751656 2.795223 2.692423 2.652715 2.702848 2.712772 2.533928 2.708787 2.675624 2.660696 2.625519 2.694522 2.728661 2.956813 2.847885 2.570546 2.671598 2.705862 2.781739 3.024187 2.754141 3.603971 3.132507 3.352062 4.495705 5.177834 4.940620 57.406427 57.394953 57.386920 57.401128 57.399488 57.403403 57.393557 57.407145 57.395732 57.394889 57.400453 57.386421 80.066515 80.072955 105.844384 105.846073 7.238661353554D+02 PT4489.500S 2017-05-13T23:40:26.000+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 O O N N 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 -0.302859 -0.241490 -0.214540 -0.366204 0.424441 -0.602072 -0.590232 -0.637502 0.339246 -0.446897 -0.363754 0.353478 -0.846993 -0.363181 0.259322 -0.607464 0.303074 0.269781 0.262526 0.279495 0.268338 0.274746 0.289124 0.282120 0.290125 0.269618 0.268688 0.285619 0.215672 0.267495 0.279239 0.337661 0.247600 0.241443 0.274335 1.00000 -10.10031 -10.09997 -10.09124 -10.09041 -10.09027 -10.06099 -10.03952 -10.03678 -10.03319 -10.02768 -10.02352 -1.12629 -1.07535 -1.05289 -0.96505 -0.91758 -0.84408 -0.82858 -0.82672 -0.81585 -0.77587 -0.75832 -0.73308 -0.69321 -0.67756 -0.65539 -0.63366 -0.61613 -0.61100 -0.59168 -0.56147 -0.55757 -0.54442 -0.53761 -0.52842 -0.52492 -0.51903 -0.51171 -0.51058 -0.50650 -0.50181 -0.49645 -0.49207 -0.48381 -0.47423 -0.45811 -0.45166 -0.44835 -0.44251 -0.43371 -0.40789 -0.36447 -0.34358 -0.33853 -0.32194 -0.17814 -0.16792 -0.12551 -0.11399 -0.08248 -0.07900 -0.07325 -0.07086 -0.05159 -0.03267 -0.03079 -0.02957 -0.01966 -0.01471 -0.00977 0.00008 0.00390 0.01370 0.01597 0.02678 0.03260 0.03746 0.03985 0.04645 0.05180 0.05673 0.06141 0.07003 0.08217 0.08531 0.09088 0.10228 0.10621 0.11829 0.13058 0.13426 0.14400 0.14872 0.15386 0.16070 0.16246 0.17200 0.17347 0.18120 0.18601 0.19612 0.19746 0.20933 0.21624 0.22261 0.22599 0.24526 0.25063 0.25729 0.26128 0.26774 0.27938 0.28687 0.29622 0.29919 0.31025 0.32316 0.34150 0.34424 0.35794 0.36606 0.39556 0.40016 0.40950 0.42500 0.44715 0.45656 0.48237 0.49205 0.50593 0.53317 0.54827 0.56129 0.57349 0.60197 0.62854 0.63683 0.66632 0.70571 0.70937 0.73665 0.74965 0.76075 0.78293 0.79913 0.81369 0.81588 0.82881 0.85084 0.86652 0.87983 0.92113 0.93078 0.94091 0.96134 0.96789 0.97350 0.97804 0.99159 1.00217 1.01129 1.02741 1.03859 1.04353 1.06164 1.07328 1.07948 1.11298 1.14249 1.16808 1.23231 1.26970 1.30869 1.34421 1.45723 1.60885 1.63776 22.16560 22.25588 22.38008 22.41890 22.42377 22.44297 22.45106 22.46028 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34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13231 0.85938 0.94448 0.89439 1.03281 1.13711 1.27225 0.24733 0.32150 0.47788 1.13250 0.85921 0.97157 0.85520 1.23136 1.07082 1.08809 0.39558 0.27255 0.41293 1.15948 0.83077 0.82356 0.84918 1.00026 0.98882 0.98753 0.19585 0.22207 0.17983 1.15910 0.83126 0.82345 0.69654 0.94652 0.99863 1.18020 0.08530 0.17415 0.46353 1.17442 0.81381 0.75192 0.41877 0.87160 0.80312 0.87258 -0.19414 -0.13374 0.24259 1.17431 0.81416 0.73909 0.72672 0.92188 0.76497 0.98039 0.17054 0.09908 0.20972 1.17431 0.81417 0.73848 0.71903 0.91892 0.97738 0.77082 0.17383 0.19454 0.08271 1.17430 0.81418 0.73780 0.72811 0.87251 0.98785 0.81127 0.14890 0.19477 0.11371 1.17437 0.81398 0.75234 0.39959 0.90827 0.88947 0.78654 -0.05462 -0.18798 0.19917 1.17425 0.81391 0.74336 0.59977 0.89941 0.97159 0.78980 0.02082 0.17245 0.25458 1.17440 0.81402 0.75583 0.55740 0.91717 0.93516 0.75659 0.05257 0.12618 0.23087 1.17443 0.81392 0.77260 0.32870 0.75655 0.96165 0.81848 -0.03606 -0.10768 0.18285 1.17417 0.81429 0.72052 0.75093 0.86586 0.93486 0.93632 0.14259 0.25879 0.22858 1.17436 0.81402 0.75369 0.57838 0.93871 0.92392 0.76192 0.10611 0.14467 0.21722 1.17455 0.81435 0.80130 0.13368 0.85911 0.80373 0.79525 0.04262 0.10842 0.15226 1.17424 0.81443 0.73351 0.70851 0.87085 0.85708 0.96470 0.13405 0.13711 0.20675 0.50677 0.20575 0.50895 0.23204 0.50780 0.20867 0.50647 0.21254 0.50821 0.23393 0.51112 0.22302 0.51220 0.18800 0.50844 0.23580 0.50661 0.21300 0.50219 0.16424 0.51268 0.23356 0.50830 0.22049 0.51413 0.27299 0.50583 0.23453 0.50783 0.20902 0.48601 0.16412 0.50896 0.24027 0.50895 0.24026 0.50504 0.22351 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 O O N N 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 -0.319447 -0.289813 -0.237353 -0.358669 0.379072 -0.600863 -0.564206 -0.583401 0.318859 -0.439933 -0.320200 0.334551 -0.826909 -0.412984 0.314745 -0.601238 0.287488 0.259016 0.283534 0.280983 0.257862 0.265863 0.299805 0.255765 0.280383 0.333565 0.253756 0.271213 0.212885 0.259647 0.283152 0.349875 0.250762 0.250790 0.271446 1.00000 2.35972122e+00 -8.22218090e-01 -2.18538291e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9978 -2.0899 -0.5555 6.3757 -23.5460 -73.6278 -91.1819 -9.7097 -2.6476 2.2680 39.2392 -10.8425 -28.3967 -9.7097 -2.6476 2.2680 -102.5811 25.8146 4.7099 30.6805 -29.8606 -2.9037 6.6502 -6.1469 6.6527 2.7834 -3007.9819 -1196.1564 -268.5557 -108.7748 1.8230 -186.7830 -33.6850 11.1931 -66.8243 -807.5320 -742.4296 -276.2918 -8.9369 3.3751 -64.3497 0 -727.4528084 4.842E-9 4.444E-5 29.1733898,-8.0611591,-21.1122307,-7.218898,-1.9683967,1.686192 C01[X(C12H19N2O2)] 2.2649728 -0.6440506 -0.1427516 @ 0.000160865 -0.000027740 -0.000025785 -0.000007951 0.000050858 -0.000002409 0.000021993 -0.000079764 0.000023655 -0.000002358 0.000011326 -0.000006462 -0.000007792 0.000070414 -0.000060715 -0.000013390 -0.000006076 0.000015296 -0.000005256 0.000021534 -0.000005933 0.000018299 -0.000023903 0.000015882 0.000081085 -0.000069432 -0.000006260 0.000000335 -0.000004777 0.000040979 -0.000086685 0.000038245 0.000057957 -0.000298996 -0.000066848 0.000044000 0.000000563 -0.000015319 -0.000031178 0.000138632 0.000070488 0.000001552 0.000018143 -0.000019589 0.000026952 -0.000002079 -0.000004437 0.000013413 0.000005608 0.000005139 -0.000018437 -0.000001095 0.000000365 -0.000016072 -0.000011903 0.000009736 0.000000908 -0.000008580 -0.000005211 0.000001095 0.000000184 -0.000001784 -0.000008730 0.000011508 -0.000000416 -0.000012055 -0.000002670 0.000020795 -0.000013326 0.000000248 0.000016538 -0.000008529 -0.000007214 0.000034994 -0.000012465 0.000003105 -0.000012062 -0.000044672 -0.000005887 -0.000004077 0.000004213 -0.000002802 0.000010772 -0.000027261 -0.000001081 -0.000014335 0.000025014 0.000033160 0.000003085 0.000002534 -0.000030815 -0.000008579 0.000001542 0.000008607 0.000002592 0.000026110 -0.000004248 -0.000005531 -0.000004293 -0.000004191 0.000001085 0.000001186 0.000002659 0.000001912 0.000002293 204.1405999999999 AuxInfo=1/0/N:13,16,6,7,8,11,14,10,9,12,5,15,4,3,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.4,15.1/rA:35OO1N4NC3CCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s5;s9;s1s10;s9;s11s12;s1s2s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s13;s13;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000046616 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H19N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 1 1 AuxInfo=1/0/N:13,16,6,7,8,11,14,10,9,12,5,15,4,3,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.4,15.1/rA:35OO1N4NC3CCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s5;s9;s1s10;s9;s11s12;s1s2s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s13;s13;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24511.inp" -scrdir="/scratch/" chk=000046616-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000046616 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000374 0.000100 0.066533 0.022104 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.632684e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1128.6835197910 198 460 198 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:13,16,6,7,8,11,14,10,9,12,5,15,4,3,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.4,15.1/rA:35OO1N4NC3CCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s5;s9;s1s10;s9;s11s12;s1s2s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s13;s13;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.398416 0.000000 5.007707 4.751289 0.000000 2.260206 2.353246 6.699652 0.000000 3.763770 4.174106 1.546848 5.727019 0.000000 5.038397 4.049279 1.536208 6.275398 2.570044 0.000000 5.877619 5.639675 1.535969 7.562244 2.519674 2.458917 0.000000 6.036638 5.861967 1.534436 7.766089 2.536228 2.451549 2.531468 0.000000 4.276500 5.292702 2.598865 6.461930 1.427133 3.909356 3.181992 3.106980 0.000000 2.498966 2.822602 2.508925 4.330854 1.410920 2.772032 3.497155 3.623090 2.485186 0.000000 3.667480 5.288584 3.861465 5.927628 2.410914 4.969772 4.454558 4.435930 1.425205 2.792764 0.000000 1.404831 2.942765 3.825597 3.604573 2.443310 4.177772 4.698060 4.817517 2.874926 1.413098 2.421712 0.000000 5.789509 6.762336 3.204972 7.986634 2.665828 4.715245 3.422316 3.181203 1.526533 3.939807 2.498423 4.393230 0.000000 2.375069 4.335006 4.363544 4.613581 2.819159 5.108667 5.096272 5.155336 2.494119 2.444784 1.402952 1.410171 3.830062 0.000000 1.449478 1.256120 5.342709 1.359562 4.422438 4.942015 6.230339 6.431546 5.271827 3.014073 4.929669 2.514024 6.794767 3.745918 0.000000 3.678343 2.936572 7.650396 1.470838 6.872883 6.974310 8.494777 8.720057 7.752062 5.462398 7.331004 4.952293 9.275678 6.050966 2.481631 0.000000 4.735159 3.654843 2.169974 5.840292 2.802103 1.098842 3.429821 2.701250 4.138321 2.713715 5.043721 4.010379 5.063147 5.026138 4.549517 6.497835 0.000000 6.131326 4.986737 2.139333 7.274557 3.493952 1.100624 2.664429 2.602534 4.717975 3.863205 5.900150 5.272787 5.271123 6.156514 5.963441 7.870304 1.799808 0.000000 4.700079 3.501407 2.175253 5.752806 2.850070 1.098325 2.661271 3.425193 4.228493 2.691985 5.125286 4.010382 5.197303 5.073165 4.454802 6.379256 1.803631 1.794077 0.000000 5.485058 5.184071 2.149218 7.041045 2.721000 2.685760 1.099702 3.469423 3.482862 3.339183 4.527458 4.442762 4.006639 4.950701 5.759389 7.930949 3.683690 3.052120 2.418678 0.000000 6.797997 6.269503 2.159938 8.342313 3.472965 2.640186 1.101377 2.744589 4.188714 4.387338 5.511402 5.673742 4.253116 6.153898 7.004050 9.161852 3.665915 2.370161 2.932641 1.806734 0.000000 6.254619 6.387657 2.171293 8.128293 2.759050 3.428924 1.095755 2.795151 2.891910 3.956934 4.171186 4.969069 2.713724 5.062439 6.820562 9.176028 4.293845 3.655471 3.691541 1.792806 1.799305 0.000000 6.436448 6.609292 2.170100 8.349264 2.794816 3.421369 2.776631 1.093958 2.832476 4.093887 4.180786 5.113233 2.410469 5.154712 7.034055 9.413997 3.726440 3.596047 4.290074 3.779950 3.094447 2.592673 0.000000 6.920174 6.445316 2.154718 8.505193 3.481728 2.612050 2.755628 1.101122 4.139504 4.475326 5.500443 5.761862 4.082472 6.199074 7.161950 9.345251 2.976912 2.278793 3.613801 3.739751 2.508803 3.144699 1.794883 0.000000 5.761204 5.590365 2.149242 7.404980 2.734576 2.692123 3.470989 1.099929 3.343523 3.552486 4.472301 4.642076 3.629568 5.033486 6.120785 8.336843 2.473643 2.984741 3.716698 4.279349 3.742671 3.786476 1.796031 1.805776 0.000000 2.710238 2.044794 2.733962 4.011817 2.207550 2.358852 3.725937 3.902802 3.487456 1.087681 3.879138 2.134192 4.863946 3.405448 2.654050 4.916924 2.183920 3.436503 2.065919 3.469475 4.432657 4.430176 4.601259 4.562357 3.786494 0.000000 4.526754 6.327683 4.752746 6.763836 3.404241 5.972015 5.209239 5.153973 2.164385 3.887828 1.095088 3.408559 2.627252 2.152532 5.872014 8.203488 6.067494 6.849881 6.165235 5.334582 6.249920 4.732216 4.699297 6.212627 5.215942 4.973982 0.000000 6.147092 7.409636 4.215677 8.393818 3.496075 5.715541 4.262075 4.282141 2.156765 4.622928 2.563233 4.804764 1.102075 3.957861 7.290732 9.749278 6.075017 6.307346 6.094661 4.700948 5.125857 3.431455 3.473956 5.161947 4.704700 5.622945 2.249450 0.000000 6.435472 7.129484 3.036124 8.562288 2.984840 4.564038 2.822208 3.008257 2.236474 4.355874 3.400488 5.036901 1.102178 4.656917 7.312116 9.782508 5.112251 4.934715 5.040499 3.518957 3.510789 1.916941 2.188252 3.684634 3.750090 5.146791 3.601390 1.762334 0.000000 6.259351 7.192594 3.567894 8.427402 3.174595 5.009097 4.054929 3.066399 2.188051 4.422661 3.054527 4.890044 1.107179 4.336502 7.243285 9.701629 5.191960 5.489724 5.671487 4.796965 4.738382 3.442677 2.168840 3.955545 3.304826 5.302114 3.102587 1.768021 1.783150 0.000000 2.569012 4.855797 5.456171 4.590687 3.912109 6.158247 6.152640 6.218407 3.482057 3.433952 2.181662 2.171353 4.678727 1.092953 4.018294 6.061494 6.023248 7.220296 6.068727 5.950790 7.221571 6.073972 6.174979 7.273751 6.044841 4.297507 2.494655 4.614234 5.561422 5.145990 0.000000 2.309275 3.223450 7.182477 1.021670 6.043955 6.943559 8.030692 8.215820 6.572640 4.709772 5.828291 3.711536 8.074155 4.443557 2.044122 2.169765 6.525417 7.986025 6.467237 7.521484 8.889849 8.484130 8.692810 9.037617 7.846744 4.607636 6.539914 8.361350 8.737495 8.516257 4.182490 0.000000 4.279706 3.683840 8.326449 2.127972 7.530433 7.639559 9.291681 9.271194 8.371424 6.133311 7.900196 5.571581 9.884253 6.601451 3.200170 1.103860 7.037357 8.523520 7.151529 8.808384 9.951225 9.964965 9.970324 9.907664 8.774609 5.615927 8.735421 10.364465 10.457809 10.214941 6.537169 2.565042 0.000000 4.282307 3.691819 8.342335 2.127748 7.547242 7.691711 9.043881 9.511504 8.384344 6.147404 7.906843 5.579159 9.907263 6.605015 3.204870 1.103818 7.326377 8.577763 6.988576 8.375016 9.722033 9.707443 10.178967 10.131187 9.211438 5.632478 8.739637 10.314509 10.382584 10.419478 6.534403 2.561766 1.798870 0.000000 3.958769 2.493969 7.221261 2.098945 6.649925 6.363776 8.051680 8.291142 7.688337 5.268195 7.469290 5.047671 9.188691 6.297445 2.553277 1.100459 5.891375 7.173065 5.739844 7.496945 8.614177 8.830072 9.074902 8.810515 7.932632 4.537442 8.424788 9.764054 9.599346 9.605411 6.490991 3.025634 1.793189 1.793157 0.000000 C12H19N2O2(1+) 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 0 204.1405999999999 AuxInfo=1/0/N:13,16,6,7,8,11,14,10,9,12,5,15,4,3,2,1/E:(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.4,15.1/rA:35OO1N4NC3CCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s5;s9;s1s10;s9;s11s12;s1s2s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s13;s13;s13;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9344332 0.2854690 0.2304572 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 8179 LenP2D= 26740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.54D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -727.107342784760 -727.012868946068 0.094473838692 -727.317626239588 -0.304757293520 -727.242245415876 0.075380823712 -727.416650948603 -0.174405532727 -727.451109336177 -0.034458387574 -727.452386024110 -0.001276687932 -727.452645551049 -0.000259526940 -727.452670936420 -0.000025385371 -727.452805659136 -0.000134722716 -727.452805232461 0.000000426675 -727.452806126560 -0.000000894100 -727.452806189516 -0.000000062956 -727.452806232427 -0.000000042911 -727.452806236891 -0.000000004464 -727.452806237210 -0.000000000319 -727.452806237267 -0.000000000057 -727.452806237255 0.000000000012 -727.452806237 18 7.238662185041e+02 -3.935286407901e+03 1.355283863369e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 402653184 MDV= 208439694 LenX= 208439694 LenY= 208400049 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025019. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.28D-15 1.00D-09 XBig12= 3.48D+02 1.06D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 1.11D+02 2.59D+00. 105 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 3.22D-01 5.29D-02. 105 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 1.07D-04 8.70D-04. 55 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 1.36D-08 9.60D-06. 6 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 9.04D-13 1.70D-07. 2 vectors produced by pass 6 Test12= 8.28D-15 1.00D-09 XBig12= 6.30D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 483 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.413 2.938 154.454 -0.636 0.160 88.717 348.839 -5.527 293.827 -1.050 0.442 139.036 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2162.800S 2017-05-13T23:49:38.000+02:00 -18.92658 -18.86148 -14.28176 -14.14167 -10.16184 -10.10030 -10.09996 -10.09125 -10.09041 -10.09027 -10.06098 -10.03951 -10.03678 -10.03319 -10.02768 -10.02352 -1.12629 -1.07536 -1.05288 -0.96505 -0.91759 -0.84408 -0.82859 -0.82672 -0.81585 -0.77587 -0.75832 -0.73308 -0.69321 -0.67756 -0.65539 -0.63366 -0.61614 -0.61100 -0.59168 -0.56147 -0.55757 -0.54442 -0.53761 -0.52841 -0.52492 -0.51903 -0.51171 -0.51058 -0.50651 -0.50181 -0.49645 -0.49206 -0.48381 -0.47422 -0.45811 -0.45165 -0.44835 -0.44250 -0.43370 -0.40789 -0.36446 -0.34357 -0.33853 -0.32194 -0.17813 -0.16791 -0.12552 -0.11398 -0.08249 -0.07901 -0.07325 -0.07087 -0.05159 -0.03267 -0.03079 -0.02957 -0.01966 -0.01470 -0.00977 0.00008 0.00390 0.01370 0.01597 0.02679 0.03259 0.03746 0.03985 0.04645 0.05180 0.05674 0.06141 0.07002 0.08217 0.08532 0.09088 0.10230 0.10622 0.11829 0.13058 0.13427 0.14400 0.14873 0.15385 0.16071 0.16245 0.17201 0.17347 0.18122 0.18600 0.19613 0.19743 0.20935 0.21626 0.22260 0.22600 0.24525 0.25063 0.25730 0.26127 0.26776 0.27938 0.28686 0.29622 0.29920 0.31026 0.32314 0.34150 0.34421 0.35793 0.36609 0.39553 0.40012 0.40950 0.42502 0.44716 0.45654 0.48236 0.49203 0.50594 0.53317 0.54830 0.56130 0.57349 0.60198 0.62851 0.63680 0.66634 0.70574 0.70936 0.73665 0.74965 0.76074 0.78292 0.79913 0.81368 0.81588 0.82882 0.85085 0.86653 0.87984 0.92116 0.93077 0.94092 0.96134 0.96789 0.97351 0.97806 0.99161 1.00218 1.01129 1.02740 1.03860 1.04354 1.06165 1.07328 1.07949 1.11299 1.14250 1.16810 1.23230 1.26969 1.30870 1.34419 1.45726 1.60886 1.63773 22.16561 22.25589 22.38008 22.41890 22.42376 22.44297 22.45107 22.46028 22.49784 22.56114 22.58033 22.66968 31.34110 31.36456 41.41197 41.42448 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 O O N N 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 -0.319450 -0.289802 -0.237418 -0.358635 0.379313 -0.600862 -0.564161 -0.583548 0.318845 -0.440171 -0.320316 0.334617 -0.826897 -0.413001 0.314716 -0.601231 0.287493 0.258999 0.283556 0.280986 0.257852 0.265847 0.299830 0.255806 0.280416 0.333706 0.253799 0.271215 0.212880 0.259631 0.283143 0.349867 0.250760 0.250785 0.271431 1.00000 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 O O N N C C C C C C C C C C C C -0.319450 -0.289802 -0.237418 -0.008768 0.379313 0.229186 0.240525 0.252504 0.318845 -0.106466 -0.066517 0.334617 -0.083171 -0.129858 0.314716 0.171744 1.00000 2.20532314e+00 -8.37801091e-01 -2.65523536e-02 2.13413423e+02 2.93787524e+00 1.54454093e+02 -6.36247630e-01 1.59514739e-01 8.87165805e+01 -7.9756 -4.7215 0.0009 0.0011 0.0012 6.3178 34.3497 42.3884 78.9620 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.3284 42.3849 78.9341 88.0183 91.5742 106.6378 144.4994 164.2987 179.2197 200.1681 205.6930 244.7298 262.8026 287.4231 317.7536 322.7105 336.3100 344.3504 360.3124 384.0286 394.1322 427.7028 477.7949 491.7607 545.0853 568.5173 614.3899 630.9341 654.5899 678.6093 707.5516 710.0596 746.1420 792.0162 839.4978 856.3808 905.4603 913.5392 923.6333 930.2952 973.2278 991.7706 1035.9368 1039.4967 1051.5288 1062.4384 1101.7132 1107.1990 1125.1261 1148.5614 1159.8646 1170.1399 1209.0876 1209.9137 1218.7446 1229.7901 1249.4456 1303.7263 1353.0087 1405.3023 1413.7873 1418.8122 1420.8311 1435.0811 1448.2974 1453.0724 1458.5904 1463.4635 1468.1640 1474.7691 1480.7181 1484.5347 1490.8034 1492.6187 1504.4893 1514.0825 1515.9753 1568.1066 1626.3563 1714.0174 2986.1457 3000.0331 3033.7194 3035.3521 3039.9732 3071.5926 3086.8377 3099.6797 3129.2966 3141.8225 3143.4152 3148.5332 3150.2260 3165.7326 3182.2613 3185.1081 3195.3809 3210.8023 3563.3654 3.9659 4.2738 3.2637 1.1126 4.0114 3.1967 1.3511 1.8895 1.2884 2.9878 3.4394 1.0542 2.7875 4.7233 3.4430 3.5898 3.6084 3.7921 1.2746 2.4630 3.3347 2.4874 2.8247 3.1196 4.5735 3.6620 3.1628 1.2669 6.3441 9.6455 5.8978 3.6467 4.7940 3.8732 1.3268 4.4057 1.6572 4.4561 2.7485 2.3115 1.3439 1.4396 1.4647 1.2362 4.5648 3.0430 1.3223 1.3981 1.2898 1.7014 1.3069 2.3242 1.8729 1.9694 1.9319 3.2303 2.2578 1.4132 3.8095 1.2391 1.4583 1.4876 1.5165 1.1682 1.0595 1.1637 1.2799 1.1193 1.0465 1.1174 1.0417 1.0515 1.4406 1.0981 1.1876 1.1442 1.4242 6.5497 6.8486 9.1668 1.0433 1.0348 1.0332 1.0341 1.0349 1.0916 1.1033 1.0982 1.1001 1.1050 1.1051 1.0906 1.1047 1.1063 1.1020 1.0964 1.1012 1.0906 1.0775 0.0028 0.0045 0.0120 0.0051 0.0198 0.0214 0.0166 0.0301 0.0244 0.0705 0.0857 0.0372 0.1134 0.2299 0.2048 0.2203 0.2405 0.2649 0.0975 0.2140 0.3052 0.2681 0.3799 0.4445 0.8006 0.6974 0.7034 0.2971 1.6016 2.6171 1.7396 1.0833 1.5725 1.4315 0.5509 1.9037 0.8005 2.1911 1.3815 1.1787 0.7500 0.8343 0.9261 0.7870 2.9738 2.0237 0.9457 1.0098 0.9620 1.3224 1.0359 1.8750 1.6131 1.6986 1.6907 2.8784 2.0767 1.4152 4.1089 1.4418 1.7173 1.7644 1.8037 1.4175 1.3093 1.4477 1.6044 1.4124 1.3291 1.4319 1.3457 1.3654 1.8864 1.4415 1.5838 1.5454 1.9284 9.4891 10.6729 15.8672 5.4814 5.4871 5.6024 5.6136 5.6350 6.0680 6.1940 6.2168 6.3472 6.4263 6.4335 6.3700 6.4591 6.5325 6.5751 6.5532 6.6245 6.6244 8.0612 0.3206 11.7261 0.4324 0.5886 5.4141 0.9246 0.2098 0.5596 0.3751 0.3684 4.2918 0.3898 1.8521 0.1696 5.0526 2.7343 6.4565 19.1575 2.8693 3.2667 0.5945 0.2409 10.7621 0.2771 0.9795 2.4162 16.1542 101.7199 3.5990 37.5670 2.6555 9.1390 10.8057 16.8770 31.9974 63.2733 8.1531 39.9564 58.6421 39.4078 0.6615 9.4614 19.9871 5.6158 134.3582 111.5139 5.1572 21.0659 0.0156 139.5447 14.6275 319.2140 20.7630 40.7148 1.1799 25.1896 19.7668 76.2278 14.8512 10.4678 11.1799 25.4712 11.5400 31.0260 10.0681 35.7187 204.3765 7.3366 6.9531 5.1010 18.9962 28.9772 221.1033 74.7052 46.4574 90.6458 58.6462 6.6344 90.6414 304.3951 24.1103 42.2333 2.5324 3.8380 12.6458 15.9303 19.0388 20.0606 2.9176 0.4945 0.1807 5.1728 15.8219 1.6328 2.2368 0.2014 1.7816 40.6433 73.3664 8 8 7 7 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 -0.19 0.00 0.00 0.22 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.04 0.01 0.01 -0.17 -0.11 -0.06 0.02 0.10 0.05 0.05 0.00 0.00 0.04 0.00 0.00 -0.12 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.17 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.17 0.08 0.06 -0.21 0.01 0.01 -0.16 -0.06 -0.04 -0.22 -0.18 -0.08 -0.04 -0.13 -0.07 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