Gaussian 09 GINC-KIMIK2031 CBGUSER 000138916 EM64L-G09RevD.01 12-Jul-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 120.107 0 1 AuxInfo=1/0/N:9,10,1,2,3,4,5,6,8,7/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.3/rA:28CCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;s7;s8;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9109.inp" -scrdir="/scratch/" chk=000138916.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 000138916 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 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 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 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 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 10 2 3 11 12 4 13 14 5 15 16 6 17 18 7 19 20 7 21 22 8 9 10 23 24 25 26 27 28 1.5283 1.5317 1.0976 1.0959 1.5299 1.0977 1.0975 1.5281 1.0974 1.0974 1.5279 1.0979 1.0975 1.5064 1.0947 1.0986 1.504 1.0993 1.0958 1.3416 1.4987 1.4988 1.0949 1.0964 1.0918 1.0957 1.0947 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 11 1 1 1 4 4 13 1 1 1 5 5 15 2 2 2 6 6 17 3 3 3 7 7 19 4 4 4 7 7 21 5 5 6 7 7 9 8 8 8 23 23 24 8 8 8 26 26 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 11 12 11 12 12 4 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 7 21 22 21 22 22 6 8 8 9 10 10 23 24 25 24 25 25 26 27 28 27 28 28 113.0463 107.6068 111.2013 107.1252 111.0586 106.4323 115.664 108.6545 109.6519 107.491 109.3171 105.5639 115.2311 109.6145 108.1183 109.5295 107.8244 106.1098 117.2827 108.5341 107.9759 107.6304 109.3324 105.4629 114.2338 108.291 108.6223 112.947 108.1309 104.053 114.439 108.1431 109.8051 107.9529 112.8272 102.9126 116.0162 122.1061 121.7997 121.8524 121.8367 116.3108 110.0493 109.9149 114.9547 107.8299 108.5637 105.2163 111.0379 110.6671 112.0186 107.1989 105.9955 109.7118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 11 11 11 12 12 12 2 2 2 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 19 19 20 20 4 4 21 21 22 22 5 5 6 6 7 7 7 10 10 10 7 7 7 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 13 14 4 13 14 4 13 14 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 7 21 22 7 21 22 7 21 22 6 8 6 8 6 8 5 8 5 8 5 8 9 10 9 10 23 24 25 23 24 25 26 27 28 26 27 28 -85.553 153.506 38.5917 156.3648 35.4239 -79.4904 40.1696 -80.7714 164.3143 72.8322 -51.2405 -166.489 -168.805 67.1222 -48.1263 -52.967 -177.0397 67.7118 36.7856 -85.378 160.7682 158.3522 36.1885 -77.6653 -87.5332 150.3031 36.4493 -54.5079 178.6869 66.2755 69.6094 -57.1958 -169.6072 -175.3469 57.8479 -54.5635 38.3255 -82.0188 166.3923 160.9542 40.6099 -70.9791 -84.9687 154.687 43.098 72.5844 -110.5741 -163.0602 13.7813 -48.4716 128.3699 -86.8374 96.3106 33.6126 -143.2394 146.6446 -30.2075 -179.997 0.028 -3.3369 176.6881 103.4889 -137.8979 -19.4413 -76.5347 42.0784 160.535 166.1952 -74.8787 47.9 -13.7811 105.1449 -132.0764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 168 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4548 LenP2D= 16135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.37D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00256 0.00374 0.00466 0.00691 0.00880 0.01551 0.01743 0.02245 0.02652 0.02839 0.03388 0.03853 0.03991 0.04334 0.04723 0.04862 0.05035 0.05598 0.05815 0.06204 0.06611 0.07108 0.07238 0.07332 0.07415 0.07923 0.08547 0.08610 0.08871 0.08898 0.09158 0.09462 0.09599 0.12430 0.12673 0.13014 0.15187 0.15590 0.15945 0.16066 0.16161 0.16234 0.16455 0.16966 0.20842 0.22895 0.25050 0.27732 0.28258 0.28434 0.29014 0.29607 0.29739 0.30728 0.31563 0.31937 0.33059 0.33694 0.33767 0.33854 0.33908 0.33936 0.33947 0.33953 0.33969 0.34010 0.34034 0.34115 0.34151 0.34229 0.34264 0.34277 0.34462 0.34510 0.36671 0.37984 0.64104 RFO step: Lambda=-1.28853460D-07. 1 2 3 0.00183232 0.00000209 0.00000000 0.00000193 0.00000038 0.00000038 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 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 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 2.93681 2.93366 2.09450 2.09766 2.93356 2.09453 2.09474 2.94290 2.09655 2.09678 2.94825 2.09594 2.09454 2.88710 2.08827 2.09754 2.89044 2.09276 2.09082 2.59210 2.87865 2.87794 2.09493 2.09616 2.08184 2.09568 2.09572 2.08078 1.98575 1.89738 1.92198 1.87948 1.92150 1.85229 2.01937 1.91081 1.88320 1.88456 1.90526 1.85383 2.02335 1.88425 1.90388 1.89795 1.88620 1.86187 2.00423 1.91274 1.88865 1.88736 1.90658 1.85896 1.99208 1.88847 1.88545 1.95023 1.88926 1.85223 1.98720 1.89102 1.89533 1.88622 1.95065 1.84734 1.96818 2.16365 2.15065 2.15192 2.16917 1.96196 1.92865 1.93111 1.97959 1.85674 1.88552 1.87717 1.92524 1.93203 1.98455 1.85569 1.87679 1.88409 -1.51387 2.63569 0.62533 2.67525 0.54161 -1.46875 0.65279 -1.48084 2.79199 1.18209 -0.95111 -2.96792 -2.99694 1.15305 -0.86377 -0.98483 -3.11803 1.14834 0.71424 -1.41378 2.84894 2.86176 0.73375 -1.28672 -1.41323 2.74195 0.72148 -0.90776 -3.09067 1.19436 1.21817 -0.96474 -2.96290 -3.05027 1.05000 -0.94815 0.66704 -1.43204 2.85233 2.80875 0.70968 -1.28914 -1.45795 2.72616 0.72734 1.31482 -1.78758 -2.81858 0.36221 -0.78517 2.39562 -1.60607 1.49667 0.49570 -2.68475 2.52157 -0.65888 3.12385 0.00187 0.02546 -3.09652 2.26497 -1.96638 0.14478 -0.89416 1.15768 -3.01434 2.15850 -2.07570 0.04866 -0.96536 1.08363 -3.07520 0.00001 0.00002 0.00000 0.00000 -0.00004 0.00001 -0.00001 0.00004 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00006 -0.00005 -0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00004 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00003 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00003 -0.00004 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00001 -0.00006 0.00000 -0.00001 -0.00005 0.00013 -0.00007 0.00002 -0.00012 -0.00002 0.00002 -0.00009 -0.00006 -0.00008 -0.00008 0.00004 -0.00003 0.00015 -0.00028 0.00002 -0.00011 0.00013 -0.00007 -0.00001 -0.00015 0.00002 0.00008 -0.00001 -0.00003 -0.00001 -0.00005 0.00003 0.00001 -0.00007 0.00006 -0.00010 0.00015 -0.00005 -0.00002 0.00005 -0.00012 0.00003 0.00016 -0.00011 0.00006 -0.00015 0.00001 0.00014 0.00011 -0.00019 -0.00028 -0.00004 -0.00011 0.00024 0.00029 -0.00011 0.00012 0.00007 0.00018 -0.00002 -0.00004 -0.00034 -0.00005 0.00012 -0.00005 -0.00004 0.00000 0.00005 0.00031 -0.00042 0.00027 -0.00011 0.00025 -0.00033 0.00031 0.00008 -0.00008 0.00018 -0.00039 -0.00012 0.00017 0.00035 0.00041 0.00015 0.00033 0.00039 0.00014 0.00032 0.00038 -0.00006 -0.00012 0.00004 -0.00003 -0.00010 0.00006 -0.00004 -0.00010 0.00006 0.00044 0.00033 0.00063 0.00027 0.00017 0.00046 0.00024 0.00013 0.00043 -0.00046 -0.00055 -0.00035 -0.00039 -0.00048 -0.00027 -0.00041 -0.00050 -0.00030 -0.00069 -0.00079 -0.00051 -0.00073 -0.00084 -0.00056 -0.00082 -0.00093 -0.00065 0.00064 0.00015 0.00057 0.00008 0.00074 0.00025 0.00005 0.00054 0.00020 0.00069 -0.00025 0.00024 -0.00079 -0.00051 -0.00133 -0.00105 -0.00078 -0.00098 -0.00153 -0.00104 -0.00124 -0.00178 -0.00254 -0.00207 -0.00221 -0.00228 -0.00181 -0.00196 0.00008 0.00003 0.00000 0.00004 -0.00013 0.00003 -0.00001 0.00002 0.00006 0.00001 0.00015 0.00004 0.00002 0.00002 0.00000 -0.00001 0.00022 -0.00004 0.00004 0.00001 -0.00003 -0.00007 0.00005 0.00007 -0.00004 0.00001 0.00008 0.00001 0.00010 -0.00001 0.00002 -0.00011 -0.00001 0.00000 -0.00013 0.00009 0.00011 -0.00003 -0.00005 0.00002 -0.00015 0.00019 0.00002 -0.00004 -0.00009 0.00008 0.00005 -0.00019 -0.00013 0.00018 0.00018 -0.00011 -0.00023 -0.00001 -0.00006 0.00014 0.00016 0.00002 0.00042 -0.00016 0.00015 -0.00017 -0.00017 -0.00011 0.00014 -0.00009 -0.00007 0.00018 -0.00010 -0.00008 0.00016 -0.00001 0.00005 -0.00016 0.00006 -0.00012 0.00008 -0.00035 0.00004 -0.00003 0.00008 0.00019 -0.00030 -0.00024 -0.00037 -0.00022 -0.00016 -0.00029 -0.00022 -0.00016 -0.00029 0.00014 0.00014 -0.00007 0.00011 0.00011 -0.00010 0.00004 0.00004 -0.00017 0.00128 0.00114 0.00145 0.00128 0.00115 0.00145 0.00126 0.00113 0.00143 -0.00067 -0.00068 -0.00066 -0.00056 -0.00057 -0.00054 -0.00053 -0.00053 -0.00051 -0.00179 -0.00173 -0.00160 -0.00186 -0.00180 -0.00166 -0.00180 -0.00174 -0.00160 0.00065 0.00133 0.00057 0.00125 0.00077 0.00144 0.00080 0.00013 0.00074 0.00007 0.00041 -0.00026 -0.00027 -0.00056 0.00047 0.00019 -0.00084 -0.00094 -0.00107 -0.00059 -0.00069 -0.00081 -0.00012 -0.00032 -0.00031 -0.00037 -0.00058 -0.00057 0.00003 0.00003 -0.00001 -0.00001 -0.00013 0.00003 -0.00006 0.00015 -0.00002 0.00003 0.00003 0.00002 0.00004 -0.00008 -0.00006 -0.00009 0.00014 0.00001 0.00000 0.00016 -0.00030 -0.00005 -0.00006 0.00020 -0.00010 0.00000 -0.00007 0.00003 0.00018 -0.00003 -0.00001 -0.00012 -0.00006 0.00002 -0.00011 0.00002 0.00017 -0.00014 0.00009 -0.00002 -0.00017 0.00024 -0.00010 -0.00001 0.00007 -0.00002 0.00011 -0.00034 -0.00012 0.00032 0.00029 -0.00030 -0.00051 -0.00005 -0.00017 0.00038 0.00045 -0.00010 0.00054 -0.00009 0.00032 -0.00019 -0.00021 -0.00045 0.00009 0.00003 -0.00012 0.00014 -0.00010 -0.00004 0.00047 -0.00043 0.00032 -0.00027 0.00031 -0.00045 0.00040 -0.00027 -0.00003 0.00015 -0.00031 0.00007 -0.00013 0.00011 0.00004 -0.00008 0.00017 0.00010 -0.00008 0.00016 0.00009 0.00008 0.00002 -0.00003 0.00007 0.00001 -0.00003 0.00000 -0.00006 -0.00011 0.00171 0.00148 0.00208 0.00155 0.00131 0.00191 0.00150 0.00126 0.00186 -0.00113 -0.00123 -0.00101 -0.00095 -0.00104 -0.00082 -0.00094 -0.00104 -0.00081 -0.00248 -0.00252 -0.00211 -0.00260 -0.00264 -0.00223 -0.00262 -0.00266 -0.00225 0.00129 0.00148 0.00114 0.00132 0.00151 0.00170 0.00085 0.00067 0.00094 0.00076 0.00017 -0.00001 -0.00107 -0.00107 -0.00086 -0.00087 -0.00162 -0.00193 -0.00259 -0.00162 -0.00193 -0.00259 -0.00265 -0.00239 -0.00252 -0.00265 -0.00239 -0.00253 2.93685 2.93369 2.09449 2.09765 2.93343 2.09455 2.09468 2.94304 2.09654 2.09681 2.94827 2.09596 2.09458 2.88703 2.08822 2.09745 2.89058 2.09276 2.09082 2.59226 2.87835 2.87789 2.09487 2.09636 2.08174 2.09568 2.09566 2.08080 1.98593 1.89736 1.92198 1.87936 1.92144 1.85231 2.01926 1.91083 1.88336 1.88442 1.90535 1.85380 2.02318 1.88449 1.90378 1.89794 1.88627 1.86185 2.00434 1.91240 1.88853 1.88769 1.90687 1.85866 1.99157 1.88842 1.88528 1.95061 1.88971 1.85213 1.98773 1.89093 1.89565 1.88604 1.95045 1.84689 1.96827 2.16368 2.15053 2.15205 2.16907 1.96192 1.92912 1.93069 1.97991 1.85647 1.88583 1.87672 1.92564 1.93176 1.98451 1.85584 1.87649 1.88416 -1.51400 2.63580 0.62537 2.67517 0.54179 -1.46865 0.65271 -1.48068 2.79208 1.18217 -0.95109 -2.96795 -2.99687 1.15306 -0.86380 -0.98483 -3.11809 1.14824 0.71595 -1.41230 2.85102 2.86331 0.73506 -1.28481 -1.41173 2.74321 0.72334 -0.90889 -3.09190 1.19335 1.21723 -0.96578 -2.96372 -3.05121 1.04897 -0.94896 0.66456 -1.43456 2.85022 2.80616 0.70704 -1.29137 -1.46058 2.72349 0.72509 1.31611 -1.78610 -2.81744 0.36353 -0.78366 2.39732 -1.60522 1.49733 0.49665 -2.68398 2.52174 -0.65889 3.12278 0.00080 0.02459 -3.09739 2.26334 -1.96831 0.14219 -0.89578 1.15575 -3.01693 2.15585 -2.07808 0.04614 -0.96802 1.08124 -3.07773 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000016 0.007957 0.001832 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.112191e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 10 2 3 11 12 4 13 14 5 15 16 6 17 18 7 19 20 7 21 22 8 9 10 23 24 25 26 27 28 1.5541 1.5524 1.1084 1.11 1.5524 1.1084 1.1085 1.5573 1.1094 1.1096 1.5601 1.1091 1.1084 1.5278 1.1051 1.11 1.5296 1.1074 1.1064 1.3717 1.5233 1.5229 1.1086 1.1092 1.1017 1.109 1.109 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 11 1 1 1 4 4 13 1 1 1 5 5 15 2 2 2 6 6 17 3 3 3 7 7 19 4 4 4 7 7 21 5 5 6 7 7 9 8 8 8 23 23 24 8 8 8 26 26 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 11 12 11 12 12 4 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 7 21 22 21 22 22 6 8 8 9 10 10 23 24 25 24 25 25 26 27 28 27 28 28 113.7753 108.712 110.1215 107.6862 110.0937 106.1286 115.7013 109.4812 107.8993 107.9774 109.1633 106.2164 115.9296 107.9597 109.0844 108.7443 108.0713 106.6775 114.834 109.5919 108.2117 108.138 109.2392 106.5107 114.1378 108.2014 108.0284 111.7398 108.2467 106.1247 113.858 108.3475 108.5943 108.0727 111.7642 105.8448 112.7685 123.9682 123.2231 123.2957 124.2841 112.412 110.5036 110.6446 113.4222 106.3835 108.0323 107.5538 110.3082 110.6972 113.7063 106.3231 107.5324 107.9506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 11 11 11 12 12 12 2 2 2 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 19 19 20 20 4 4 21 21 22 22 5 5 6 6 7 7 7 10 10 10 7 7 7 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 4 13 14 4 13 14 4 13 14 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 7 21 22 7 21 22 7 21 22 6 8 6 8 6 8 5 8 5 8 5 8 9 10 9 10 23 24 25 23 24 25 26 27 28 26 27 -86.7381 151.0137 35.8286 153.2803 31.0322 -84.1529 37.4023 -84.8459 159.969 67.7286 -54.4946 -170.0495 -171.7121 66.0647 -49.4901 -56.4268 -178.65 65.7951 40.9227 -81.0034 163.2324 163.9667 42.0406 -73.7236 -80.972 157.1019 41.3377 -52.0107 -177.0825 68.4316 69.7962 -55.2756 -169.7615 -174.7674 60.1608 -54.3251 38.2184 -82.0497 163.4265 160.9297 40.6616 -73.8621 -83.5346 156.1973 41.6735 75.3336 -102.4208 -161.4925 20.7531 -44.9867 137.2589 -92.0209 85.7528 28.4017 -153.8246 144.4755 -37.7508 178.9832 0.1069 1.4585 -177.4177 129.773 -112.6655 8.2954 -51.2313 66.3302 -172.709 123.6728 -118.9287 2.788 -55.3112 62.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.107 AuxInfo=1/0/N:9,10,1,2,3,4,5,6,8,7/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.3/rA:28CCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;s7;s8;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.528293 0.000000 1.531674 2.552345 0.000000 2.588752 1.529923 3.372480 0.000000 2.583923 3.236806 1.528129 3.373789 0.000000 3.018280 2.611159 3.231718 1.527903 2.553216 0.000000 3.071331 2.988853 2.548378 2.549122 1.506417 1.504015 0.000000 4.226669 3.914243 3.528460 3.415704 2.493505 2.487690 1.341623 0.000000 5.216196 4.515225 4.817442 3.661560 3.886065 2.926051 2.483639 1.498743 0.000000 5.007275 4.939474 3.914786 4.757604 2.932904 3.880680 2.483531 1.498834 2.546390 0.000000 1.097603 2.134296 2.130923 3.464748 3.483867 4.093702 4.111452 5.194377 6.190446 5.842314 0.000000 1.095904 2.179014 2.180213 2.736054 2.809637 2.951010 3.317867 4.615867 5.567416 5.510859 1.756781 0.000000 2.147948 1.097654 3.440526 2.134238 4.284127 3.483860 4.062144 4.961107 5.418508 6.003271 2.300680 2.638860 0.000000 2.160611 1.097464 2.648110 2.157760 3.370823 3.085590 3.049505 3.654445 4.232793 4.492868 2.595844 3.067012 1.748058 0.000000 2.163080 2.732742 1.097434 3.717366 2.158882 3.756141 2.878098 3.508236 4.747811 3.664556 2.503746 3.080259 3.581680 2.374101 0.000000 2.143789 3.467719 1.097429 4.357265 2.136866 4.155164 3.464317 4.426253 5.797280 4.597238 2.355991 2.542201 4.209082 3.623594 1.754161 0.000000 3.034103 2.148004 4.099713 1.097907 4.146199 2.134487 3.441214 4.384737 4.526528 5.769041 3.789593 2.852093 2.302045 3.009250 4.590386 4.962207 0.000000 3.479470 2.140486 4.132826 1.097539 4.089517 2.156241 3.002724 3.469135 3.312210 4.824065 4.260551 3.788765 2.559792 2.324535 4.237646 5.185005 1.747148 0.000000 3.500454 4.186545 2.140929 4.380742 1.094703 3.488999 2.180264 2.661808 4.154688 2.504258 4.258456 3.801334 5.239078 4.127798 2.448755 2.426859 5.209616 4.984478 0.000000 2.872820 3.732084 2.148075 3.698612 1.098583 2.708451 2.122772 3.227224 4.507207 3.754387 3.768001 2.668845 4.689018 4.130960 3.052119 2.412403 4.231220 4.566737 1.728959 0.000000 2.993750 3.026284 3.306489 2.142209 2.614646 1.099322 2.118924 3.287271 3.882156 4.539072 4.046091 2.541099 3.797155 3.740230 4.094395 4.018811 2.319188 3.018073 3.596295 2.316086 0.000000 4.096435 3.521245 4.291965 2.160968 3.441552 1.095785 2.177513 2.697915 2.611656 4.164640 5.158223 3.968686 4.284137 3.921941 4.754105 5.209521 2.536749 2.386459 4.242845 3.524518 1.716868 0.000000 6.025605 5.431711 5.573041 4.436250 4.431421 3.458533 3.093630 2.137762 1.094852 2.943309 7.049915 6.241275 6.342736 5.255255 5.611771 6.481451 5.175736 4.154317 4.601281 4.876449 4.245894 2.896574 0.000000 5.784639 4.980368 5.324790 4.321062 4.564012 3.849743 3.280512 2.137197 1.096352 2.691804 6.664527 6.290874 5.827599 4.472809 5.033032 6.310922 5.246687 3.790397 4.706325 5.331210 4.863802 3.620284 1.770808 0.000000 5.015906 4.084292 4.947494 3.012820 4.192193 2.565375 2.695562 2.195225 1.091806 3.489529 5.980983 5.308576 4.852589 3.923212 4.950558 5.991388 3.759783 2.482338 4.702561 4.735697 3.585018 2.092425 1.775345 1.738496 0.000000 5.895964 5.635769 4.871656 5.400251 3.996248 4.634449 3.371685 2.150858 2.591837 1.095707 6.698250 6.464989 6.648550 5.056731 4.475281 5.588813 6.431910 5.260065 3.581157 4.835096 5.409859 4.758662 2.909757 2.322678 3.615232 0.000000 5.510739 5.651850 4.321371 5.394682 3.108144 4.285876 2.909005 2.145484 3.173808 1.094715 6.374559 5.860237 6.743085 5.346853 4.260382 4.829610 6.324888 5.587798 2.460630 3.681483 4.740786 4.507995 3.236317 3.487021 4.149923 1.763044 0.000000 4.634450 4.715779 3.392648 4.880798 2.770700 4.226444 2.761675 2.162323 3.359489 1.094848 5.319264 5.280766 5.750851 4.159683 2.932304 3.977307 5.927934 5.022095 2.212737 3.735365 4.839622 4.740907 3.941406 3.390663 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5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.17426 0.81421 0.72589 0.61355 0.89300 0.87011 0.91196 0.14967 0.06183 0.15468 1.17426 0.81420 0.72565 0.61414 0.90505 0.87715 0.89200 0.15056 0.07287 0.17729 1.17429 0.81421 0.72862 0.59551 0.86998 0.89334 0.90374 0.08288 0.16336 0.18324 1.17428 0.81421 0.72829 0.58913 0.88808 0.88978 0.89138 0.12421 0.17204 0.11916 1.17422 0.81412 0.72320 0.67040 0.89856 0.89857 0.90025 0.15618 0.16752 0.20125 1.17422 0.81411 0.72216 0.67838 0.90331 0.90061 0.89402 0.19764 0.14641 0.19050 1.17437 0.81393 0.74875 0.37336 0.90242 0.87704 0.81243 -0.06346 -0.16886 0.10705 1.17438 0.81396 0.74776 0.39167 0.90014 0.87130 0.81263 0.00991 -0.06485 0.18976 1.17418 0.81425 0.72633 0.70524 0.92372 0.90303 0.91913 0.23886 0.18325 0.23015 1.17417 0.81425 0.72588 0.70402 0.91819 0.90798 0.91986 0.23190 0.18510 0.23175 0.52040 0.28600 0.51859 0.28701 0.52067 0.28373 0.51854 0.27833 0.51871 0.27560 0.52078 0.27462 0.52095 0.27467 0.52015 0.28135 0.52221 0.24140 0.51851 0.27479 0.51970 0.27269 0.51977 0.25201 0.51299 0.25939 0.51483 0.26383 0.51799 0.24088 0.51571 0.26581 0.51297 0.25405 0.51431 0.25345 0.0389 -0.0335 0.0415 0.0661 -62.8089 -63.0105 -63.8929 -0.0633 -0.9578 -0.1869 0.4285 0.2270 -0.6554 -0.0633 -0.9578 -0.1869 -0.8178 -1.1624 -3.3893 -0.0022 0.4155 -0.0571 0.8275 -0.4747 -1.9612 -0.3649 -1315.9215 -699.0894 -247.2478 2.3400 8.8782 -0.1532 2.0684 0.3602 0.8107 -338.4774 -256.9442 -156.8279 0.5361 4.3594 -0.8309 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 0 120.107 AuxInfo=1/0/N:9,10,1,2,3,4,5,6,8,7/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.3/rA:28CCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;s7;s8;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.554095 0.000000 1.552425 2.602026 0.000000 2.630137 1.552374 3.448116 0.000000 2.636196 3.263974 1.557314 3.425619 0.000000 3.045166 2.622650 3.254620 1.560145 2.546062 0.000000 3.111520 2.976286 2.589453 2.589207 1.527789 1.529556 0.000000 4.209506 3.799602 3.549673 3.404489 2.560750 2.553448 1.371678 0.000000 5.218584 4.406759 4.871840 3.657982 3.978167 3.046142 2.548743 1.523315 0.000000 5.000737 4.812464 3.960849 4.761411 3.083185 3.980912 2.560135 1.522940 2.531568 0.000000 1.108362 2.179190 2.164248 3.514724 3.550922 4.132569 4.159120 5.167132 6.173973 5.808022 0.000000 1.110034 2.198704 2.196877 2.744910 2.875825 2.966320 3.383848 4.660764 5.628617 5.598753 1.773187 0.000000 2.189206 1.108377 3.493955 2.168057 4.333304 3.533623 4.066820 4.832183 5.275185 5.834476 2.347183 2.701543 0.000000 2.168614 1.108490 2.656059 2.183657 3.310940 3.041114 2.926702 3.387579 3.985066 4.180441 2.655788 3.073765 1.772984 0.000000 2.168652 2.783660 1.109447 3.822125 2.183234 3.807934 2.912093 3.483132 4.764709 3.604235 2.510597 3.095162 3.609316 2.392802 0.000000 2.183472 3.538416 1.109566 4.430397 2.174483 4.168486 3.516751 4.483834 5.881469 4.706209 2.418117 2.562059 4.292631 3.669978 1.780047 0.000000 3.057149 2.189684 4.147010 1.109126 4.185783 2.177518 3.496532 4.415262 4.580790 5.813754 3.818233 2.827498 2.388201 3.072396 4.672346 4.996545 0.000000 3.537219 2.171144 4.238803 1.108381 4.151896 2.191386 3.032217 3.419985 3.237537 4.775184 4.330427 3.811691 2.572795 2.380967 4.383489 5.292972 1.776910 0.000000 3.555545 4.211345 2.172900 4.438345 1.105066 3.490631 2.192255 2.733639 4.247174 2.691766 4.329548 3.880782 5.277845 4.055506 2.460166 2.481997 5.258748 5.051022 0.000000 2.938445 3.762604 2.174212 3.718323 1.109968 2.661727 2.151304 3.338500 4.634373 3.986928 3.855068 2.747144 4.761389 4.084531 3.081538 2.442999 4.232632 4.591416 1.770456 0.000000 2.990492 3.039302 3.261868 2.179038 2.560640 1.107440 2.148705 3.388542 4.053881 4.686423 4.053973 2.531652 3.874795 3.694186 4.080426 3.951695 2.369726 3.063304 3.557647 2.214710 0.000000 4.133258 3.534868 4.324325 2.181520 3.435535 1.106412 2.195146 2.784118 2.775206 4.283888 5.206813 3.995549 4.335496 3.879675 4.816574 5.230545 2.587615 2.396968 4.240690 3.475668 1.766255 0.000000 6.207312 5.489752 5.712767 4.698627 4.646711 3.904032 3.319047 2.175423 1.108587 2.727802 7.181610 6.572721 6.378716 5.060281 5.604244 6.653281 5.567729 4.289577 4.722950 5.233872 4.809626 3.472451 0.000000 5.448386 4.448243 5.186427 3.911951 4.573842 3.713540 3.228650 2.177705 1.109241 2.848067 6.283921 6.018255 5.185241 3.824305 4.871664 6.237554 4.878113 3.272223 4.833829 5.370001 4.792434 3.564748 1.775694 0.000000 5.187630 4.256192 5.123114 3.173542 4.248260 2.619616 2.722072 2.206428 1.101664 3.505520 6.183668 5.434758 5.034213 4.072779 5.192657 6.153927 3.920003 2.680669 4.738071 4.717272 3.621323 2.043967 1.788502 1.783592 0.000000 5.366314 4.988749 4.432349 5.085594 3.874927 4.603971 3.295206 2.172911 2.755175 1.108985 6.056431 6.115151 5.902257 4.158581 3.827769 5.223281 6.183786 4.920163 3.551383 4.878544 5.430681 4.907666 2.990080 2.621017 3.808631 0.000000 5.983043 5.809420 4.908701 5.577833 3.827424 4.614066 3.274332 2.177867 2.814257 1.109009 6.835959 6.481534 6.845819 5.233524 4.642794 5.575992 6.583775 5.548860 3.306383 4.562322 5.269690 4.712323 2.554046 3.267286 3.794775 1.775125 0.000000 4.715100 4.856838 3.431321 5.056365 2.666361 4.267669 2.741650 2.209108 3.509584 1.101099 5.428823 5.327503 5.894654 4.269130 3.057710 3.979435 6.080532 5.272894 1.978162 3.586990 4.779516 4.777838 3.778545 3.838051 4.384984 1.782686 1.787460 0.000000 1.8146007 1.0239182 0.7937280 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= 135 135 135 135 135 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4549 LenP2D= 16085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.63D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -390.962689576312 -391.048264582186 -0.085575005874 -391.265720337404 -0.217455755218 -391.264074323318 0.001646014086 -391.274472009340 -0.010397686022 -391.274895632307 -0.000423622967 -391.274908774402 -0.000013142095 -391.275200578626 -0.000291804224 -391.275201541556 -0.000000962930 -391.275201531738 0.000000009819 -391.275201603728 -0.000000071990 -391.275201604243 -0.000000000515 -391.275201604627 -0.000000000384 -391.275201604639 -0.000000000012 -391.275201604640 -0.000000000001 -391.275201605 15 3.897139294824e+02 -2.039895206905e+03 6.925889092059e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 939524096 MDV= 896049785 LenX= 896049785 LenY= 896030848 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.53127474e-02 -1.31924137e-02 1.63360974e-02 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 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 0.001024775 -0.004378337 0.009351961 0.002573089 0.003926862 0.001218416 0.005659347 -0.005452481 -0.004226126 0.003395731 0.012694863 0.001402853 -0.000812213 -0.001713166 -0.006715685 0.005889247 -0.004041294 -0.010985597 0.007623716 -0.002376382 -0.010018873 -0.006339554 0.005621913 0.009735789 -0.005616496 0.003742673 0.006412195 -0.008068378 -0.001846261 0.007200467 0.007044750 -0.002726480 0.001762857 0.001197449 0.001512224 -0.007879581 0.005202578 0.004274309 0.003107715 -0.003357294 -0.004667436 0.004845174 -0.001388662 0.001067878 0.007338334 0.002724716 -0.007972400 -0.001857919 0.004465861 0.005177774 -0.004057658 -0.003900076 0.004407389 0.004934575 -0.006638889 -0.002959454 0.002899233 0.004947140 0.000973423 -0.007697251 0.005160838 -0.004152165 -0.004745113 -0.005747882 0.004293251 0.001975952 -0.008478467 0.003810151 -0.004333219 -0.006190966 -0.000465016 0.005362065 0.005194349 0.003689266 -0.003723789 -0.005920586 0.001634511 0.002564281 -0.002735314 -0.007549657 -0.004386926 0.003091193 -0.006525959 0.000515871 0.012694863 0.005243738 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -391.285137587360 -391.285160274814 -0.000022687454 -391.285160258805 0.000000016009 -391.285160301372 -0.000000042567 -391.285160304025 -0.000000002653 -391.285160305191 -0.000000001166 -391.285160305209 -0.000000000018 -391.285160305199 0.000000000010 -391.285160305 8 3.890035411663e+02 -2.025566133839e+03 6.858266688633e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 939524096 MDV= 896049785 LenX= 896049785 LenY= 896030848 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= 9316 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 O O O O O O O O O O O O O O O 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 -9.892899 -9.886639 -9.884268 -9.883399 -9.882747 -9.882388 -9.882050 -9.879924 -9.878887 -9.878754 -0.744500 -0.706207 -0.676213 -0.657811 -0.612238 -0.575011 -0.570413 -0.520483 -0.483434 -0.430500 -0.419318 -0.397984 -0.387737 -0.380931 -0.371061 -0.354910 -0.349191 -0.339506 -0.328238 -0.316110 -0.312408 -0.308577 -0.300014 -0.278589 -0.267954 -0.265325 -0.258013 -0.252967 -0.180787 0.002573 0.086998 0.093182 0.104627 0.108647 0.111517 0.122241 0.130511 0.137041 0.139461 0.147994 0.152104 0.153695 0.156872 0.170448 0.182710 0.190658 0.192944 0.194618 0.204773 0.212171 0.218375 0.223385 0.236305 0.240243 0.250875 0.266266 0.270495 0.274480 0.291334 0.298963 0.308021 0.317475 0.329895 0.335346 0.338188 0.350716 0.358826 0.364013 0.379825 0.386240 0.408880 0.419756 0.443700 0.445716 0.456123 0.475791 0.492921 0.514212 0.522174 0.529601 0.542525 0.557237 0.584409 0.590647 0.606731 0.649017 0.730528 0.766880 0.821931 0.866992 0.887955 0.935998 0.970922 0.996372 1.008693 1.012978 1.023527 1.031436 1.063212 1.096723 1.110672 1.112680 1.121350 1.138082 1.151631 1.159831 1.169020 1.188622 1.196459 1.217784 1.241598 1.294597 1.351771 1.388997 1.453324 1.530639 22.408444 22.556915 22.589810 22.618790 22.641253 22.663485 22.672270 22.692673 22.710857 22.795513 15.957369 15.956577 15.958836 15.958789 15.957125 15.958627 15.957125 15.958453 15.956129 15.956364 1.347447 1.387438 1.370329 1.411397 1.346970 1.455594 1.402934 1.363906 1.261164 1.227050 0.938905 0.962736 1.028680 1.024206 0.903434 1.070520 1.063342 1.087351 1.006951 1.188880 1.164011 1.147972 1.196715 1.211299 1.300636 1.270166 1.189562 1.357674 1.239107 1.445632 1.095354 0.973829 1.050065 1.044989 0.917787 1.054904 1.040034 1.039649 1.015464 1.127000 1.162096 1.124983 1.091821 0.885730 1.155585 1.093454 1.147756 1.302699 1.170644 1.320718 1.532041 1.168398 1.215342 1.196909 1.194212 1.072907 1.504980 1.277020 1.259084 1.229950 1.244801 1.467230 1.313397 1.617851 1.407820 1.633959 1.492496 1.522023 2.296484 2.056717 1.926533 1.873427 2.384386 2.321674 2.184603 1.816469 2.022988 2.033991 2.339438 2.610458 1.818027 1.804864 2.192561 2.140347 2.007950 1.750964 2.035244 2.132025 2.275424 2.980672 3.027324 3.047774 3.091909 3.017685 2.933582 3.012770 2.887383 2.982146 2.769840 2.669829 2.626870 2.589486 2.663087 2.687770 2.677673 2.720680 2.687640 2.755307 2.628531 2.633206 2.898712 2.738838 2.659001 2.866099 2.831860 2.892874 57.416413 57.417387 57.411924 57.383309 57.393696 57.399855 57.383608 57.382453 57.384071 57.400749 3.890035411663D+02 PT1750.100S 2017-07-12T10:03:53.000+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 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 -0.369162 -0.403183 -0.409165 -0.390550 -0.604280 -0.621366 0.422972 0.153347 -0.818119 -0.813085 0.193600 0.194399 0.195603 0.203125 0.205694 0.204600 0.204384 0.198493 0.236391 0.206701 0.207610 0.228214 0.227618 0.221338 0.241135 0.218474 0.232976 0.232237 0.00000 -9.88239 -9.88205 -9.87992 -9.87889 -9.87875 -0.74450 -0.70621 -0.67621 -0.65781 -0.61224 -0.57501 -0.57041 -0.52048 -0.48343 -0.43050 -0.41932 -0.39798 -0.38774 -0.38093 -0.37106 -0.35491 -0.34919 -0.33951 -0.32824 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -9.89290 -9.88664 -9.88427 -9.88340 -9.88275 -9.88239 -9.88205 -9.87992 -9.87889 -9.87875 -0.74450 -0.70621 -0.67621 -0.65781 -0.61224 -0.57501 -0.57041 -0.52048 -0.48343 -0.43050 -0.41932 -0.39798 -0.38774 -0.38093 -0.37106 -0.35491 -0.34919 -0.33951 -0.32824 -0.31611 -0.31241 -0.30858 -0.30001 -0.27859 -0.26795 -0.26532 -0.25801 -0.25297 -0.18079 0.00257 0.08700 0.09318 0.10463 0.10865 0.11152 0.12224 0.13051 0.13704 0.13946 0.14799 0.15210 0.15370 0.15687 0.17045 0.18271 0.19066 0.19294 0.19462 0.20477 0.21217 0.21838 0.22339 0.23630 0.24024 0.25087 0.26627 0.27050 0.27448 0.29133 0.29896 0.30802 0.31747 0.32989 0.33535 0.33819 0.35072 0.35883 0.36401 0.37982 0.38624 0.40888 0.41976 0.44370 0.44572 0.45612 0.47579 0.49292 0.51421 0.52217 0.52960 0.54252 0.55724 0.58441 0.59065 0.60673 0.64902 0.73053 0.76688 0.82193 0.86699 0.88796 0.93600 0.97092 0.99637 1.00869 1.01298 1.02353 1.03144 1.06321 1.09672 1.11067 1.11268 1.12135 1.13808 1.15163 1.15983 1.16902 1.18862 1.19646 1.21778 1.24160 1.29460 1.35177 1.38900 1.45332 1.53064 22.40844 22.55691 22.58981 22.61879 22.64125 22.66349 22.67227 22.69267 22.71086 22.79551 -0.00026 -0.00018 0.01194 -0.00241 -0.00674 0.60018 0.00963 -0.00914 0.00030 0.00027 -0.03478 0.05545 0.02622 -0.05446 -0.01236 -0.03236 -0.05272 0.02133 -0.05158 -0.00487 0.00853 -0.00327 0.01801 -0.00182 0.00415 0.00419 -0.00202 -0.00063 -0.00011 -0.00032 0.00778 0.00817 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.17432 0.81424 0.72409 0.63304 0.88233 0.85942 0.90525 0.15476 0.06455 0.15439 1.17432 0.81423 0.72391 0.63434 0.90028 0.86668 0.88060 0.14770 0.07498 0.17162 1.17435 0.81423 0.72685 0.61689 0.86374 0.88143 0.89278 0.09468 0.16014 0.17281 1.17434 0.81422 0.72652 0.61782 0.88636 0.87884 0.87346 0.13991 0.16811 0.10634 1.17429 0.81415 0.72296 0.67297 0.88553 0.88904 0.89009 0.16446 0.16371 0.19399 1.17428 0.81415 0.72167 0.68500 0.89198 0.88972 0.88384 0.20856 0.13824 0.17695 1.17445 0.81395 0.74949 0.40539 0.87958 0.86722 0.80508 -0.04742 -0.12530 0.11261 1.17444 0.81402 0.74691 0.43341 0.88203 0.86071 0.80684 0.02530 -0.10371 0.17036 1.17422 0.81429 0.72343 0.72407 0.91258 0.89332 0.91502 0.22347 0.17643 0.23251 1.17422 0.81429 0.72348 0.72347 0.91184 0.90019 0.90900 0.23264 0.18619 0.21355 0.51554 0.29268 0.51328 0.29993 0.51582 0.29360 0.51353 0.28692 0.51383 0.28731 0.51525 0.28360 0.51557 0.28488 0.51546 0.28658 0.51690 0.27555 0.51415 0.28520 0.51643 0.27959 0.51501 0.27584 0.50868 0.27716 0.50805 0.27232 0.51401 0.25269 0.50835 0.27628 0.50823 0.27210 0.51418 0.25746 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 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 -0.366395 -0.388660 -0.397897 -0.385930 -0.571186 -0.584401 0.364940 0.189704 -0.789346 -0.788864 0.191780 0.186788 0.190573 0.199546 0.198860 0.201140 0.199547 0.197960 0.207549 0.200652 0.203976 0.209146 0.214159 0.219636 0.233306 0.215376 0.219675 0.228365 0.00000 2.73116537e-02 1.35073581e-02 9.52481838e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0694 0.0343 0.2421 0.2542 -62.8081 -63.1717 -64.4451 -0.2132 -1.5185 -0.1939 0.6668 0.3033 -0.9701 -0.2132 -1.5185 -0.1939 -3.4477 -1.2711 1.0032 -0.0015 0.2343 1.1940 2.2350 0.5353 -1.4887 0.1290 -1291.6038 -705.7061 -282.8448 8.7116 14.5148 5.1241 0.6959 -3.3127 1.1128 -337.7570 -265.2138 -166.4022 0.1402 3.7538 -0.1815 0 -391.2851603 2.923E-9 3.213E-5 0.4957648,0.225486,-0.7212509,-0.1584971,-1.128978,-0.1441914 C01 [X(C10H18)] 0.0273117 0.0135074 0.0952482 @ -0.000000605 -0.000001450 -0.000020900 -0.000024195 0.000008308 0.000034577 0.000013415 -0.000013058 0.000050104 0.000017163 -0.000038433 -0.000014632 -0.000069094 0.000011356 -0.000050792 0.000020824 0.000023896 0.000063979 0.000041351 -0.000066251 -0.000058766 -0.000058699 0.000087878 0.000034323 0.000021671 -0.000057448 -0.000128684 -0.000012497 0.000017318 -0.000011702 -0.000015636 -0.000028829 0.000016110 0.000001421 -0.000015364 0.000015860 -0.000004788 -0.000012840 0.000031730 -0.000003027 -0.000009657 -0.000002248 -0.000027721 -0.000017876 -0.000005335 -0.000010533 -0.000015563 -0.000000240 0.000043225 -0.000010955 0.000046126 0.000038789 0.000022260 0.000023019 0.000014553 0.000005890 -0.000034186 0.000016469 -0.000009891 0.000019908 0.000004841 0.000024404 -0.000000665 0.000011126 -0.000010336 -0.000013049 0.000005190 0.000031100 0.000008405 -0.000004385 0.000021618 0.000030608 0.000010614 0.000009722 0.000043528 -0.000015224 -0.000013358 -0.000023143 -0.000005329 0.000045102 -0.000042269 -0.000008919 0.000012457 -0.000011666 120.107 AuxInfo=1/0/N:9,10,1,2,3,4,5,6,8,7/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.3/rA:28CCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;s7;s8;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000138916 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.107 0 1 AuxInfo=1/0/N:9,10,1,2,3,4,5,6,8,7/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.3/rA:28CCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;s7;s8;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9904.inp" -scrdir="/scratch/" chk=000138916-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 000138916 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 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 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 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 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| 0.000124 0.000045 0.014469 0.003945 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.935330e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 559.4507498303 136 312 136 39 39 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 28 28 28 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 0 120.107 AuxInfo=1/0/N:9,10,1,2,3,4,5,6,8,7/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.3/rA:28CCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;s7;s8;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.554096 0.000000 1.552425 2.602025 0.000000 2.630137 1.552374 3.448116 0.000000 2.636196 3.263974 1.557313 3.425620 0.000000 3.045166 2.622649 3.254620 1.560145 2.546063 0.000000 3.111521 2.976287 2.589453 2.589208 1.527789 1.529556 0.000000 4.209506 3.799602 3.549673 3.404489 2.560750 2.553449 1.371679 0.000000 5.218585 4.406759 4.871840 3.657982 3.978167 3.046142 2.548743 1.523315 0.000000 5.000738 4.812464 3.960850 4.761411 3.083185 3.980912 2.560134 1.522940 2.531567 0.000000 1.108361 2.179191 2.164248 3.514724 3.550922 4.132569 4.159121 5.167133 6.173974 5.808022 0.000000 1.110034 2.198704 2.196876 2.744910 2.875824 2.966320 3.383848 4.660764 5.628616 5.598753 1.773187 0.000000 2.189206 1.108377 3.493955 2.168057 4.333303 3.533622 4.066820 4.832184 5.275185 5.834475 2.347183 2.701543 0.000000 2.168614 1.108490 2.656059 2.183657 3.310940 3.041115 2.926703 3.387579 3.985067 4.180441 2.655788 3.073765 1.772984 0.000000 2.168652 2.783659 1.109448 3.822125 2.183234 3.807934 2.912093 3.483132 4.764709 3.604235 2.510597 3.095162 3.609315 2.392801 0.000000 2.183473 3.538416 1.109566 4.430398 2.174483 4.168487 3.516751 4.483834 5.881469 4.706209 2.418117 2.562059 4.292631 3.669978 1.780048 0.000000 3.057149 2.189685 4.147010 1.109126 4.185783 2.177518 3.496533 4.415263 4.580790 5.813754 3.818233 2.827499 2.388201 3.072396 4.672346 4.996546 0.000000 3.537220 2.171145 4.238803 1.108382 4.151897 2.191386 3.032218 3.419986 3.237536 4.775184 4.330428 3.811692 2.572796 2.380968 4.383489 5.292973 1.776910 0.000000 3.555545 4.211345 2.172900 4.438345 1.105066 3.490631 2.192254 2.733638 4.247173 2.691766 4.329549 3.880782 5.277845 4.055507 2.460166 2.481997 5.258749 5.051022 0.000000 2.938446 3.762603 2.174211 3.718323 1.109968 2.661727 2.151303 3.338499 4.634372 3.986927 3.855068 2.747143 4.761389 4.084531 3.081538 2.442999 4.232633 4.591416 1.770456 0.000000 2.990493 3.039302 3.261868 2.179038 2.560640 1.107439 2.148705 3.388542 4.053880 4.686423 4.053974 2.531652 3.874795 3.694186 4.080427 3.951695 2.369726 3.063304 3.557647 2.214710 0.000000 4.133259 3.534868 4.324326 2.181520 3.435535 1.106413 2.195147 2.784118 2.775205 4.283888 5.206814 3.995549 4.335497 3.879676 4.816574 5.230546 2.587616 2.396967 4.240690 3.475668 1.766255 0.000000 6.207312 5.489751 5.712767 4.698627 4.646711 3.904032 3.319047 2.175422 1.108586 2.727802 7.181610 6.572720 6.378716 5.060281 5.604243 6.653281 5.567729 4.289576 4.722949 5.233872 4.809626 3.472450 0.000000 5.448386 4.448243 5.186427 3.911951 4.573842 3.713540 3.228650 2.177705 1.109242 2.848067 6.283921 6.018254 5.185241 3.824305 4.871663 6.237554 4.878113 3.272222 4.833829 5.370000 4.792433 3.564747 1.775693 0.000000 5.187630 4.256192 5.123114 3.173542 4.248260 2.619616 2.722072 2.206428 1.101665 3.505520 6.183668 5.434758 5.034213 4.072780 5.192657 6.153927 3.920003 2.680668 4.738070 4.717272 3.621322 2.043966 1.788502 1.783591 0.000000 5.366314 4.988749 4.432349 5.085594 3.874927 4.603971 3.295205 2.172910 2.755174 1.108985 6.056431 6.115151 5.902257 4.158582 3.827768 5.223281 6.183786 4.920162 3.551383 4.878543 5.430681 4.907666 2.990080 2.621017 3.808630 0.000000 5.983043 5.809420 4.908701 5.577833 3.827424 4.614066 3.274331 2.177866 2.814257 1.109009 6.835959 6.481534 6.845819 5.233524 4.642794 5.575991 6.583776 5.548860 3.306382 4.562321 5.269690 4.712323 2.554046 3.267286 3.794775 1.775125 0.000000 4.715100 4.856838 3.431321 5.056366 2.666361 4.267669 2.741650 2.209108 3.509584 1.101099 5.428823 5.327502 5.894654 4.269131 3.057710 3.979435 6.080532 5.272894 1.978162 3.586989 4.779516 4.777838 3.778546 3.838051 4.384984 1.782686 1.787460 0.000000 C10H18 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 0 120.107 AuxInfo=1/0/N:9,10,1,2,3,4,5,6,8,7/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.3/rA:28CCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;s7;s8;s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8146007 1.0239181 0.7937279 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= 4656 NPrTT= 22842 LenC2= 4549 LenP2D= 16085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.63D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -391.001268338436 -391.078931094635 -0.077662756199 -391.276711979518 -0.197780884883 -391.273822202741 0.002889776777 -391.284767892011 -0.010945689270 -391.285143710561 -0.000375818550 -391.285156088702 -0.000012378141 -391.285156135777 -0.000000047074 -391.285156707514 -0.000000571737 -391.285156699556 0.000000007957 -391.285156756666 -0.000000057110 -391.285156757097 -0.000000000431 -391.285156757284 -0.000000000187 -391.285156757299 -0.000000000015 -391.285156757308 -0.000000000008 -391.285156757 15 3.890035564410e+02 -2.025566102560e+03 6.858266395318e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760152. IVT= 75958 IEndB= 75958 NGot= 939524096 MDV= 896049553 LenX= 896049553 LenY= 896030616 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= 9316 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44692294. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.35D-15 1.15D-09 XBig12= 1.55D+02 8.94D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.35D-15 1.15D-09 XBig12= 3.82D+01 2.27D+00. 84 vectors produced by pass 2 Test12= 4.35D-15 1.15D-09 XBig12= 3.59D-02 3.19D-02. 84 vectors produced by pass 3 Test12= 4.35D-15 1.15D-09 XBig12= 3.94D-06 1.89D-04. 32 vectors produced by pass 4 Test12= 4.35D-15 1.15D-09 XBig12= 1.86D-10 1.21D-06. 3 vectors produced by pass 5 Test12= 4.35D-15 1.15D-09 XBig12= 4.62D-15 6.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 371 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.293 0.986 103.691 -8.050 -0.056 88.534 203.452 2.543 157.828 -27.818 -0.155 154.982 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1059.300S 2017-07-12T10:08:31.000+02:00 -9.89290 -9.88664 -9.88426 -9.88340 -9.88274 -9.88239 -9.88205 -9.87993 -9.87889 -9.87876 -0.74450 -0.70621 -0.67621 -0.65781 -0.61224 -0.57501 -0.57041 -0.52048 -0.48343 -0.43050 -0.41932 -0.39798 -0.38774 -0.38093 -0.37106 -0.35491 -0.34919 -0.33951 -0.32824 -0.31611 -0.31241 -0.30858 -0.30001 -0.27859 -0.26795 -0.26533 -0.25801 -0.25297 -0.18079 0.00257 0.08700 0.09318 0.10463 0.10865 0.11151 0.12224 0.13051 0.13704 0.13946 0.14799 0.15211 0.15370 0.15687 0.17045 0.18271 0.19066 0.19294 0.19462 0.20477 0.21217 0.21838 0.22338 0.23630 0.24025 0.25087 0.26626 0.27049 0.27448 0.29133 0.29896 0.30802 0.31747 0.32989 0.33535 0.33818 0.35072 0.35882 0.36401 0.37983 0.38624 0.40888 0.41976 0.44370 0.44572 0.45612 0.47579 0.49293 0.51421 0.52217 0.52960 0.54252 0.55725 0.58441 0.59064 0.60672 0.64903 0.73053 0.76686 0.82195 0.86700 0.88796 0.93600 0.97092 0.99637 1.00870 1.01298 1.02352 1.03143 1.06321 1.09672 1.11068 1.11268 1.12135 1.13808 1.15163 1.15983 1.16902 1.18862 1.19646 1.21778 1.24159 1.29460 1.35177 1.38900 1.45333 1.53064 22.40844 22.55691 22.58981 22.61879 22.64125 22.66349 22.67227 22.69267 22.71086 22.79551 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 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 -0.366323 -0.388807 -0.397944 -0.385900 -0.571183 -0.584364 0.365057 0.189639 -0.789318 -0.788881 0.191779 0.186780 0.190598 0.199589 0.198868 0.201137 0.199544 0.197946 0.207556 0.200642 0.203943 0.209117 0.214156 0.219636 0.233297 0.215382 0.219681 0.228373 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C 0.012236 0.001380 0.002061 0.011591 -0.162985 -0.171304 0.365057 0.189639 -0.122230 -0.125444 0.00000 -2.55073346e-02 1.37051470e-02 -9.57813349e-02 1.26292516e+02 9.85735933e-01 1.03690679e+02 -8.04956815e+00 -5.60603693e-02 8.85340912e+01 -20.0824 -14.6441 -12.5208 -0.0009 0.0004 0.0004 68.3230 87.6187 102.5489 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 68.0503 87.4516 102.4619 116.8737 145.9814 168.1345 273.9594 313.8623 337.5673 345.0229 396.7344 410.5970 458.6380 466.3730 525.6550 602.6083 697.7050 736.2578 762.0857 842.4189 848.9440 873.0016 906.1363 942.2211 952.1108 970.3993 981.1805 1002.0128 1053.9612 1064.8908 1077.4687 1078.4597 1134.0781 1157.7528 1168.3228 1189.5698 1199.3343 1225.4150 1261.9400 1266.9611 1267.5833 1313.9137 1320.5946 1334.4032 1343.1186 1349.5863 1355.1134 1385.6889 1395.7472 1455.1127 1457.4211 1460.1940 1463.0836 1464.1931 1470.1975 1475.8074 1476.4850 1484.6363 1502.3188 1686.7529 2954.5422 2957.2104 2958.5979 2961.6542 2962.4555 2964.7428 2972.7829 2984.3371 3009.1756 3016.0173 3019.2751 3022.1313 3022.9112 3029.4176 3038.0795 3044.6354 3093.4151 3098.9073 2.7357 1.1924 1.9468 2.1999 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