Gaussian 09 GINC-KIMIK2069 CBGUSER 000269193 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.1552999999999 0 1 AuxInfo=1/0/N:17,13,16,15,14,12,11,5,9,10,7,6,4,8,3,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:34OO1NC3CC3C3C3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s2s3;s1s5;s7s8;s4;s6;s7;s11;s12s14;s1;s16;s5;s5;s9;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18822.inp" -scrdir="/scratch/" chk=000269193.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269193 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 4 5 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 13 14 14 15 16 16 16 17 17 17 9 16 8 4 5 8 6 11 9 18 19 7 12 10 13 10 20 21 22 14 23 15 24 25 26 27 15 28 29 17 30 31 32 33 34 1.4488 1.4517 1.2199 1.4087 1.4899 1.4436 1.4227 1.4244 1.5342 1.1205 1.1171 1.4555 1.418 1.3579 1.4931 1.4514 1.1033 1.1039 1.0909 1.3786 1.0981 1.3808 1.0907 1.1 1.1003 1.1005 1.4137 1.0908 1.0871 1.5185 1.1039 1.104 1.095 1.0977 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 5 3 3 6 3 3 3 9 9 18 4 4 7 6 6 10 2 2 3 1 1 1 5 5 20 7 7 8 4 4 14 6 6 15 7 7 7 25 25 26 11 11 15 12 12 14 1 1 1 17 17 30 16 16 16 32 32 33 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 17 17 17 17 17 17 16 5 8 8 6 11 11 9 18 19 18 19 19 7 12 12 10 13 13 3 10 10 5 20 21 20 21 21 8 22 22 14 23 23 15 24 24 25 26 27 26 27 27 15 28 28 14 29 29 17 30 31 30 31 31 32 33 34 33 34 34 113.9121 121.0347 122.1389 116.8263 119.3867 121.0323 119.581 112.4887 108.0242 110.0489 109.8881 109.5427 106.6714 119.4734 118.4388 122.0873 119.8123 119.7059 120.4814 117.6086 126.4191 115.9699 103.2668 109.9936 108.6348 113.1628 111.889 109.6462 123.1542 122.5582 114.2867 120.1763 119.8482 119.9589 121.3974 119.0967 119.506 112.5858 111.4868 111.3965 106.711 106.6729 107.6823 120.6755 120.1069 119.2173 119.7087 120.7709 119.5198 103.9554 108.772 108.8633 112.4569 112.5486 109.9724 111.5029 111.2266 110.9203 108.2383 108.155 106.6063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 16 16 16 9 9 9 5 5 8 8 4 4 4 8 8 8 4 4 5 5 3 3 11 11 3 3 6 6 3 3 3 18 18 18 19 19 19 4 4 12 12 4 4 7 7 6 6 13 13 6 6 6 10 10 10 2 2 3 3 4 4 23 23 6 6 24 24 11 11 28 28 1 1 1 30 30 30 31 31 31 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 9 9 9 16 16 16 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 9 9 9 9 9 9 9 9 9 7 7 7 7 12 12 12 12 10 10 10 10 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 5 20 21 17 30 31 6 11 6 11 9 18 19 9 18 19 2 10 2 10 7 12 7 12 14 23 14 23 1 20 21 1 20 21 1 20 21 10 13 10 13 15 24 15 24 8 22 8 22 25 26 27 25 26 27 7 22 7 22 15 28 15 28 14 29 14 29 12 29 12 29 32 33 34 32 33 34 32 33 34 -174.4966 -53.4433 66.574 179.9908 -59.9973 59.828 -176.931 3.0421 3.1478 -176.879 -77.7189 160.8221 44.725 102.2063 -19.2527 -135.3498 178.1893 -2.3357 -1.7351 177.74 -1.8847 178.3606 178.1418 -1.6129 -178.3772 3.1093 1.5959 -176.9177 110.6242 -8.255 -132.7262 -128.9856 112.1352 -12.336 -12.1048 -130.984 104.5448 -0.0777 -179.8456 179.6677 -0.1002 0.5432 -179.4497 -179.2047 0.8024 0.8647 -179.4911 -179.3693 0.2749 179.7723 59.876 -60.4439 0.0061 -119.8903 119.7898 179.7155 0.0445 0.2935 -179.3774 -0.4736 179.7499 178.0383 -1.7383 0.5739 -179.704 -179.4333 0.2888 -0.6161 179.6583 179.1624 -0.5632 177.1728 -61.9041 56.5665 59.6881 -179.3888 -60.9182 -65.1881 55.7349 174.2056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 47379 LenC2= 8500 LenP2D= 27978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.41D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00423 0.00572 0.00771 0.00849 0.00995 0.01095 0.01331 0.01497 0.01651 0.01662 0.01896 0.01955 0.02012 0.02043 0.02113 0.02118 0.02152 0.02186 0.02236 0.03686 0.04852 0.05341 0.05360 0.05700 0.05729 0.05756 0.05935 0.06083 0.07243 0.07273 0.09663 0.11104 0.11559 0.12938 0.13528 0.13695 0.15255 0.15941 0.15975 0.15997 0.16000 0.16001 0.16004 0.16024 0.16061 0.16086 0.16113 0.21189 0.21992 0.22115 0.22583 0.22694 0.24137 0.24411 0.24748 0.24895 0.24976 0.25685 0.27615 0.30274 0.31085 0.31597 0.32082 0.32197 0.33092 0.33228 0.33251 0.33284 0.33381 0.33639 0.33667 0.33709 0.33834 0.33856 0.34026 0.34285 0.34680 0.34726 0.34736 0.35105 0.35172 0.36510 0.37279 0.37981 0.39211 0.39738 0.40751 0.41715 0.42036 0.43836 0.47512 0.49758 0.52537 0.57457 0.80994 RFO step: Lambda=-2.93914982D-08. 1 2 0.00102949 0.00000041 0.00000019 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.77223 2.77955 2.41329 2.66445 2.80573 2.70287 2.72322 2.69315 2.89602 2.08538 2.08295 2.75944 2.69349 2.60747 2.86321 2.75516 2.09689 2.10375 2.06695 2.65315 2.06252 2.65004 2.06852 2.08253 2.09069 2.09068 2.68280 2.07052 2.06884 2.88797 2.10397 2.10213 2.08859 2.08565 2.08596 1.96510 2.13921 2.13986 2.00306 2.08454 2.11651 2.08214 2.00018 1.84865 1.91373 1.87405 1.92078 1.90282 2.08323 2.07215 2.12772 2.07486 2.10320 2.10511 2.09785 2.16007 2.02508 1.89698 1.93970 1.91587 1.92030 1.90225 1.88847 2.15600 2.12164 2.00547 2.10039 2.09290 2.08759 2.12114 2.07593 2.08611 1.93358 1.94478 1.94278 1.88474 1.88491 1.87029 2.10935 2.07989 2.09380 2.08030 2.10226 2.10047 1.87973 1.91373 1.91071 1.93781 1.93823 1.88367 1.92710 1.92614 1.93004 1.89482 1.89339 1.89138 -3.06581 -0.95010 1.13834 -3.13223 -1.02171 1.04169 -3.00252 0.14036 0.08695 -3.05335 -1.63990 2.58078 0.53001 1.55005 -0.51247 -2.56323 3.09630 -0.06497 -0.09366 3.02826 -0.05075 3.10430 3.08957 -0.03856 -3.10106 0.11378 0.04182 -3.02652 1.36831 -0.75926 -2.82732 -2.86680 1.28882 -0.77924 -0.79786 -2.92543 1.28969 -0.00315 -3.13783 3.12453 -0.01015 0.00672 -3.13672 -3.12105 0.01870 0.02440 -3.13121 -3.12411 0.00346 3.13787 1.03907 -1.04763 0.00331 -2.09549 2.10099 3.12917 0.00075 0.00803 -3.12039 -0.01280 -3.13617 3.05577 -0.06760 0.02229 -3.13753 -3.11745 0.00591 -0.01944 3.14036 3.10379 -0.01960 -3.12751 -1.03256 1.05999 1.06032 -3.12792 -1.03537 -1.03559 1.05935 -3.13128 -0.00001 -0.00002 0.00004 0.00004 0.00001 -0.00005 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00004 0.00002 0.00002 -0.00007 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 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0.00002 0.00000 0.00000 -0.00005 0.00004 0.00001 -0.00011 0.00005 -0.00002 0.00012 0.00000 -0.00004 0.00003 -0.00002 -0.00002 -0.00001 -0.00003 0.00004 -0.00001 -0.00007 0.00008 -0.00012 0.00005 0.00008 0.00002 0.00000 -0.00003 -0.00005 0.00006 -0.00001 0.00001 0.00005 -0.00006 0.00001 0.00001 -0.00002 0.00002 0.00004 -0.00001 -0.00003 -0.00003 0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00007 0.00002 0.00001 -0.00001 -0.00004 -0.00006 0.00089 0.00087 0.00092 -0.00045 -0.00046 -0.00044 -0.00036 -0.00007 -0.00008 0.00021 -0.00001 -0.00014 -0.00011 -0.00027 -0.00040 -0.00037 -0.00015 0.00001 0.00011 0.00027 0.00011 0.00017 -0.00017 -0.00011 -0.00019 -0.00024 0.00009 0.00005 -0.00035 -0.00035 -0.00032 -0.00026 -0.00026 -0.00024 -0.00024 -0.00024 -0.00022 -0.00008 -0.00002 -0.00014 -0.00008 0.00000 0.00003 0.00007 0.00009 0.00001 0.00008 -0.00005 0.00002 -0.00053 -0.00054 -0.00056 -0.00047 -0.00048 -0.00050 0.00019 0.00012 0.00003 -0.00004 0.00003 -0.00002 0.00008 0.00003 0.00012 0.00001 0.00009 -0.00002 -0.00014 -0.00002 -0.00009 0.00002 -0.00009 -0.00005 -0.00010 -0.00010 -0.00006 -0.00011 -0.00011 -0.00007 -0.00012 2.77218 2.77951 2.41336 2.66453 2.80578 2.70268 2.72322 2.69311 2.89597 2.08539 2.08294 2.75946 2.69348 2.60744 2.86318 2.75519 2.09688 2.10375 2.06694 2.65317 2.06252 2.65005 2.06852 2.08254 2.09068 2.09068 2.68278 2.07052 2.06883 2.88798 2.10396 2.10211 2.08859 2.08566 2.08596 1.96528 2.13922 2.13985 2.00306 2.08449 2.11654 2.08215 2.00007 1.84870 1.91372 1.87417 1.92077 1.90278 2.08327 2.07213 2.12770 2.07484 2.10317 2.10515 2.09784 2.16000 2.02516 1.89686 1.93975 1.91595 1.92032 1.90225 1.88844 2.15595 2.12170 2.00546 2.10040 2.09295 2.08754 2.12115 2.07595 2.08609 1.93361 1.94482 1.94277 1.88471 1.88488 1.87030 2.10933 2.07988 2.09383 2.08030 2.10224 2.10049 1.87972 1.91375 1.91071 1.93780 1.93822 1.88368 1.92717 1.92616 1.93006 1.89481 1.89335 1.89133 -3.06492 -0.94923 1.13925 -3.13268 -1.02217 1.04126 -3.00288 0.14029 0.08687 -3.05314 -1.63991 2.58064 0.52990 1.54977 -0.51286 -2.56360 3.09615 -0.06496 -0.09355 3.02852 -0.05064 3.10447 3.08940 -0.03867 -3.10125 0.11354 0.04192 -3.02648 1.36796 -0.75960 -2.82764 -2.86706 1.28856 -0.77948 -0.79810 -2.92567 1.28948 -0.00323 -3.13785 3.12439 -0.01023 0.00672 -3.13669 -3.12099 0.01879 0.02441 -3.13114 -3.12416 0.00348 3.13734 1.03854 -1.04820 0.00284 -2.09597 2.10049 3.12935 0.00087 0.00805 -3.12043 -0.01277 -3.13619 3.05585 -0.06757 0.02240 -3.13753 -3.11736 0.00589 -0.01958 3.14033 3.10370 -0.01958 -3.12760 -1.03261 1.05989 1.06021 -3.12799 -1.03548 -1.03570 1.05929 -3.13139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000009 0.005028 0.001030 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.209667e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 13 14 14 15 16 16 16 17 17 17 9 16 8 4 5 8 6 11 9 18 19 7 12 10 13 10 20 21 22 14 23 15 24 25 26 27 15 28 29 17 30 31 32 33 34 1.467 1.4709 1.2771 1.41 1.4847 1.4303 1.4411 1.4252 1.5325 1.1035 1.1022 1.4602 1.4253 1.3798 1.5151 1.458 1.1096 1.1133 1.0938 1.404 1.0914 1.4023 1.0946 1.102 1.1063 1.1063 1.4197 1.0957 1.0948 1.5282 1.1134 1.1124 1.1052 1.1037 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 4 4 5 3 3 6 3 3 3 9 9 18 4 4 7 6 6 10 2 2 3 1 1 1 5 5 20 7 7 8 4 4 14 6 6 15 7 7 7 25 25 26 11 11 15 12 12 14 1 1 1 17 17 30 16 16 16 32 32 33 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 17 17 17 17 17 17 16 5 8 8 6 11 11 9 18 19 18 19 19 7 12 12 10 13 13 3 10 10 5 20 21 20 21 21 8 22 22 14 23 23 15 24 24 25 26 27 26 27 27 15 28 28 14 29 29 17 30 31 30 31 31 32 33 34 33 34 34 112.592 122.5675 122.6047 114.767 119.4352 121.2669 119.2979 114.6019 105.9196 109.6488 107.3752 110.0523 109.0233 119.3605 118.7255 121.9093 118.8806 120.5044 120.6138 120.1979 123.7632 116.0285 108.6889 111.1366 109.7713 110.0253 108.9909 108.2013 123.5297 121.5608 114.9051 120.3433 119.9141 119.6102 121.5322 118.9422 119.5255 110.7861 111.4277 111.3131 107.9875 107.9976 107.1597 120.8567 119.1692 119.9659 119.1926 120.4508 120.3483 107.7003 109.6489 109.4759 111.0281 111.0524 107.9262 110.4149 110.3597 110.5834 108.5651 108.4833 108.3682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 16 16 16 9 9 9 5 5 8 8 4 4 4 8 8 8 4 4 5 5 3 3 11 11 3 3 6 6 3 3 3 18 18 18 19 19 19 4 4 12 12 4 4 7 7 6 6 13 13 6 6 6 10 10 10 2 2 3 3 4 4 23 23 6 6 24 24 11 11 28 28 1 1 1 30 30 30 31 31 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 9 9 9 16 16 16 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 9 9 9 9 9 9 9 9 9 7 7 7 7 12 12 12 12 10 10 10 10 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 5 20 21 17 30 31 6 11 6 11 9 18 19 9 18 19 2 10 2 10 7 12 7 12 14 23 14 23 1 20 21 1 20 21 1 20 21 10 13 10 13 15 24 15 24 8 22 8 22 25 26 27 25 26 27 7 22 7 22 15 28 15 28 14 29 14 29 12 29 12 29 32 33 34 32 33 34 32 33 -175.6579 -54.4367 65.2219 -179.4634 -58.5397 59.6847 -172.0318 8.0422 4.982 -174.9439 -93.9591 147.8676 30.3676 88.8111 -29.3622 -146.8622 177.405 -3.7223 -5.3664 173.5064 -2.9079 177.8635 177.0195 -2.2091 -177.6777 6.519 2.3963 -173.4071 78.3983 -43.5023 -161.9936 -164.2553 73.8442 -44.6472 -45.7142 -167.6147 73.8939 -0.1806 -179.7846 179.0224 -0.5816 0.3848 -179.7207 -178.8231 1.0714 1.3982 -179.4054 -178.9983 0.1982 179.7867 59.5345 -60.0249 0.1896 -120.0626 120.378 179.288 0.0429 0.4599 -178.7852 -0.7332 -179.6893 175.0828 -3.8732 1.2769 -179.7672 -178.617 0.3389 -1.1138 179.9292 177.8339 -1.123 -179.193 -59.1615 60.7331 60.7516 -179.2169 -59.3223 -59.335 60.6965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1552999999999 AuxInfo=1/0/N:17,13,16,15,14,12,11,5,9,10,7,6,4,8,3,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:34OO1NC3CC3C3C3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s2s3;s1s5;s7s8;s4;s6;s7;s11;s12s14;s1;s16;s5;s5;s9;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.834132 0.000000 3.344880 2.281279 0.000000 3.624826 3.574549 1.408742 0.000000 2.339498 2.693036 1.489893 2.523593 0.000000 4.998760 4.093231 2.444542 1.422750 3.820072 0.000000 5.904693 3.606046 2.830739 2.486065 4.319249 1.455514 0.000000 4.571812 1.219854 1.443607 2.496453 2.499011 2.875697 2.471017 0.000000 1.448835 3.544526 2.514431 3.255090 1.534242 4.549222 5.138259 3.447391 0.000000 5.711750 2.386798 2.454696 2.831255 3.808968 2.434637 1.357858 1.451389 4.688260 0.000000 3.077173 4.746480 2.466243 1.424396 2.912468 2.460479 3.788807 3.799660 3.315166 4.255083 0.000000 5.727767 5.510190 3.728482 2.440604 4.963079 1.418024 2.514379 4.293468 5.560765 3.738838 2.801430 0.000000 7.335062 4.862349 4.323717 3.848675 5.812040 2.549850 1.493098 3.836840 6.594508 2.475877 5.010121 2.950231 0.000000 4.170576 5.976098 3.720152 2.429715 4.289982 2.820276 4.275505 4.926048 4.599385 5.076838 1.378588 2.416643 5.193108 0.000000 5.405859 6.305441 4.224384 2.815886 5.158783 2.440820 3.779940 5.134279 5.593339 4.875400 2.426465 1.380818 4.330796 1.413727 0.000000 1.451689 5.962577 4.573077 4.716077 3.693948 5.981559 6.920819 5.724825 2.431373 6.790443 4.034916 6.558920 8.282912 4.869187 6.104289 0.000000 2.340155 7.161362 5.524817 5.421347 4.649781 6.673767 7.801013 6.824802 3.689744 7.836143 4.400052 7.015382 9.125466 4.939133 6.284631 1.518456 0.000000 3.165643 2.221828 2.123277 3.404432 1.120469 4.546720 4.753901 2.528563 2.186081 3.958410 3.977300 5.800865 6.214039 5.345744 6.135457 4.454463 5.463852 0.000000 2.283247 3.612559 2.146839 2.741155 1.117119 4.097330 4.822198 3.325165 2.179107 4.508123 2.708932 5.048707 6.284374 4.002276 5.021687 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0.81396 0.75152 0.55674 0.93962 0.92864 0.76557 0.17570 0.02438 0.25111 1.17415 0.81427 0.72282 0.73387 0.88450 0.94059 0.92735 0.15181 0.26988 0.21251 1.17439 0.81406 0.75451 0.54484 0.92006 0.94742 0.75180 -0.00788 0.12885 0.23794 1.17434 0.81411 0.75044 0.52784 0.91939 0.93870 0.77678 0.04355 0.09525 0.24150 1.17441 0.81423 0.75022 0.58159 0.89963 0.87027 0.82365 0.14164 0.05300 0.09859 1.17421 0.81433 0.72808 0.67461 0.93079 0.87778 0.91976 0.22549 0.13792 0.20766 0.49872 0.23581 0.50353 0.24357 0.51573 0.26508 0.51781 0.26344 0.51288 0.23342 0.50463 0.18181 0.52015 0.23451 0.51172 0.24805 0.50938 0.25374 0.50918 0.25299 0.51863 0.24997 0.51981 0.24859 0.51842 0.28611 0.51794 0.28669 0.51244 0.27927 0.51185 0.26203 0.51004 0.25675 -0.7236 -3.2002 1.5475 3.6276 -83.1098 -109.5593 -101.4566 -7.3360 2.3483 0.3605 14.9321 -11.5174 -3.4147 -7.3360 2.3483 0.3605 -31.7814 -131.6823 -33.4444 -33.6895 -13.1389 10.6527 5.3874 -16.0677 -4.9988 -6.6709 -3348.9393 -2443.1574 -291.9925 367.9294 -70.7884 304.4977 91.9958 -112.1086 60.0535 -905.1048 -640.4395 -443.0953 5.0067 -35.7695 128.3551 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 0 214.1552999999999 AuxInfo=1/0/N:17,13,16,15,14,12,11,5,9,10,7,6,4,8,3,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:34OO1NC3CC3C3C3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s2s3;s1s5;s7s8;s4;s6;s7;s11;s12s14;s1;s16;s5;s5;s9;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.541806 0.000000 3.141169 2.348215 0.000000 3.475487 3.642908 1.409965 0.000000 2.437506 2.708109 1.484730 2.538930 0.000000 4.788874 4.168033 2.462058 1.441065 3.842182 0.000000 5.594195 3.671019 2.850989 2.504481 4.328696 1.460231 0.000000 4.221045 1.277057 1.430297 2.491400 2.455494 2.891272 2.500395 0.000000 1.467000 3.314905 2.539195 3.447657 1.532505 4.742925 5.229024 3.310893 0.000000 5.332529 2.413729 2.449810 2.833626 3.780335 2.445904 1.379814 1.457966 4.635128 0.000000 3.136260 4.816509 2.470819 1.425155 2.954140 2.473406 3.804119 3.793188 3.626179 4.257604 0.000000 5.589904 5.592555 3.752940 2.466293 5.000326 1.425333 2.522720 4.316140 5.834761 3.760552 2.823919 0.000000 7.029131 4.929186 4.365957 3.896172 5.841892 2.583419 1.515146 3.884429 6.717426 2.515719 5.056324 2.984279 0.000000 4.276657 6.070594 3.748867 2.454360 4.353865 2.840436 4.300200 4.945421 4.972712 5.101038 1.403989 2.433950 5.245283 0.000000 5.400612 6.407455 4.261644 2.852155 5.218354 2.467548 3.810000 5.168280 5.946190 4.913202 2.455863 1.402341 4.386228 1.419674 0.000000 1.470874 5.498870 4.433661 4.761044 3.774819 5.952093 6.684951 5.323128 2.444063 6.388700 4.402133 6.682004 8.049306 5.364890 6.452124 0.000000 2.421958 6.778621 5.353226 5.304234 4.851828 6.403934 7.347450 6.401571 3.760749 7.308904 4.599709 6.832216 8.619229 5.207967 6.330992 1.528248 0.000000 3.361008 2.268618 2.078708 3.340345 1.103534 4.473567 4.680354 2.471118 2.139257 3.876287 3.942601 5.730347 6.149135 5.318862 6.089394 4.564343 5.775787 0.000000 2.580835 3.707107 2.126020 2.682499 1.102248 4.064212 4.816174 3.323697 2.172994 4.503003 2.630093 5.009331 6.300877 3.944372 4.975680 4.010088 4.844403 1.796022 0.000000 2.134789 2.896715 2.696566 3.703589 2.178181 4.786953 5.022404 3.041755 1.109628 4.287032 4.167111 5.964412 6.439906 5.475586 6.268293 2.682533 4.094393 2.571328 3.084433 0.000000 2.120450 3.836399 3.456581 4.444607 2.167552 5.771585 6.218216 4.110190 1.113256 5.517437 4.533592 6.870866 7.715269 5.873543 6.930002 2.747859 4.117737 2.363772 2.596287 1.800644 0.000000 6.215059 2.629235 3.415951 3.925786 4.610273 3.456787 2.163353 2.159890 5.385049 1.093781 5.349694 4.677427 2.749170 6.179413 5.910869 7.182885 8.187495 4.514382 5.411704 4.897776 6.183102 0.000000 2.366503 4.948497 2.716382 2.184888 2.616112 3.462682 4.682087 4.138132 3.042232 4.901132 1.091438 3.912573 6.025487 2.162568 3.438969 3.663379 3.869349 3.660290 2.094977 3.794348 3.807224 5.966191 0.000000 6.617656 6.221546 4.634028 3.456240 5.967781 2.177107 2.741474 4.956847 6.812493 4.110126 3.918470 1.094615 2.596443 3.426733 2.162798 7.658669 7.795238 6.622663 6.037867 6.846952 7.862217 4.854163 5.006629 0.000000 7.624626 4.902793 4.865084 4.671145 6.297983 3.499408 2.166851 4.071444 7.143117 2.613637 5.941259 4.069945 1.102028 6.263848 5.471727 8.600035 9.298843 6.447819 6.877252 6.745944 8.087307 2.380683 6.845540 3.687529 0.000000 7.206759 5.613777 4.890799 4.254471 6.371350 2.899673 2.178173 4.541172 7.073089 3.251292 5.260610 2.960641 1.106343 5.270037 4.287219 8.095980 8.525236 6.811860 6.827318 6.744797 8.127937 3.518469 6.253338 2.388262 1.786470 0.000000 7.611476 5.603454 4.869584 4.256736 6.305910 2.901196 2.176735 4.532638 7.338484 3.251821 5.285655 2.973031 1.106339 5.299601 4.307580 8.730697 9.231695 6.596885 6.610798 7.193855 8.311452 3.522346 6.305975 2.398537 1.786581 1.780512 0.000000 4.548489 6.974067 4.628831 3.441834 4.985988 3.935887 5.395370 5.911881 5.459094 6.167985 2.161296 3.427767 6.314312 1.095674 2.184004 5.507857 5.085938 5.982562 4.416699 6.073272 6.258618 7.252303 2.478135 4.333182 7.345859 6.286782 6.328042 0.000000 6.327755 7.486974 5.356309 3.946909 6.285958 3.458865 4.693585 6.238287 6.977198 5.888331 3.445921 2.172841 5.016113 2.187370 1.094781 7.296263 6.999470 7.164520 5.982095 7.310395 7.948603 6.840562 4.339605 2.496634 6.118075 4.781798 4.803690 2.520163 0.000000 2.122356 5.841913 5.051289 5.566256 4.120767 6.834055 7.508491 5.875327 2.693315 7.073635 5.225686 7.640513 8.920138 6.259278 7.412618 1.113372 2.190030 4.721531 4.323611 3.004011 2.523766 7.811050 4.375865 8.639172 9.414677 9.043198 9.596571 6.355145 8.274242 0.000000 2.119421 5.257799 4.493865 4.893850 4.074655 5.922112 6.468298 5.137104 2.699257 6.102264 4.796103 6.718686 7.757114 5.760448 6.669732 1.112397 2.189596 4.793355 4.559089 2.459654 3.137755 6.793686 4.259054 7.610148 8.218682 7.739705 8.546230 6.044555 7.530860 1.799843 0.000000 3.393103 7.581579 6.331613 6.325836 5.824707 7.366618 8.247216 7.284153 4.601846 8.175283 5.670536 7.776006 9.474220 6.219737 7.284804 2.176104 1.105233 6.691795 5.884633 4.790567 4.847162 8.998315 4.971395 8.695196 10.117320 9.313008 10.140417 6.059788 7.900187 2.540130 2.530899 0.000000 2.667315 6.748241 5.130700 4.835064 4.930701 5.771123 6.771263 6.189039 4.050210 6.908175 4.099680 6.046107 7.942386 4.509643 5.512483 2.174234 1.103678 5.946574 4.934650 4.300350 4.653265 7.818288 3.580071 6.957048 8.680081 7.749838 8.538401 4.409239 6.116570 3.105676 2.538003 1.793428 0.000000 2.683617 7.221731 5.638957 5.529364 4.984643 6.716034 7.781113 6.824639 4.057622 7.788866 4.613142 7.068970 9.090552 5.149078 6.405849 2.177191 1.103840 5.903725 4.738187 4.639164 4.274783 8.724743 3.739806 8.081015 9.827798 9.058719 9.600453 4.845315 7.025438 2.532804 3.107181 1.792638 1.790080 0.000000 0.6198277 0.3478829 0.2493919 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= 199 199 199 199 199 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 47379 LenC2= 8524 LenP2D= 27935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.84D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -747.573571434775 -747.508973625035 0.064597809741 -747.777418962451 -0.268445337416 -747.853752269142 -0.076333306691 -747.904945033039 -0.051192763897 -747.910580541947 -0.005635508908 -747.911047460089 -0.000466918141 -747.911136712160 -0.000089252071 -747.911148734430 -0.000012022270 -747.911186870043 -0.000038135613 -747.911186887818 -0.000000017776 -747.911187315054 -0.000000427236 -747.911187453305 -0.000000138251 -747.911187478853 -0.000000025548 -747.911187481085 -0.000000002231 -747.911187481135 -0.000000000051 -747.911187481175 -0.000000000040 -747.911187481137 0.000000000038 -747.911187481 18 7.448631240825e+02 -4.131859667754e+03 1.444498961942e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 402653184 MDV= 183882766 LenX= 183882766 LenY= 183840709 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.84680816e-01 -1.25905228e+00 6.08823675e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001994172 -0.006402359 -0.004193445 0.041932450 0.065000180 -0.002966846 -0.004333671 -0.005874549 -0.003518277 0.011238134 0.003183649 -0.002582272 -0.004411850 0.015434604 -0.008206281 -0.004617438 0.003042184 0.001217350 -0.006752749 -0.011043098 0.000316639 -0.024168376 -0.056072868 0.000124226 0.003189044 -0.002325060 -0.008928076 0.010424430 0.013223761 -0.001131492 0.017463179 0.012194319 -0.003579517 -0.008834300 0.010510139 0.002139953 -0.011634455 0.003993788 0.002253712 -0.008746056 -0.014325686 0.000723720 0.001498412 -0.014598835 -0.001001570 -0.000830956 -0.003498651 -0.007889890 0.004297009 -0.006167652 0.001899584 -0.009154737 -0.007809276 0.005961046 -0.001374175 0.003573816 0.008552279 -0.003763975 0.004218288 0.002339060 0.001271103 0.005140369 0.001966032 -0.001944379 0.001419011 0.000373291 -0.003373758 0.000839600 0.000949395 -0.002448734 0.000601948 0.000431895 0.002464813 0.002498335 -0.000270040 -0.001759053 -0.003207677 0.002549164 -0.002482875 -0.002915858 -0.002100679 0.002139974 -0.002835973 -0.000473034 -0.003873630 -0.003871433 0.000543676 0.004870449 -0.000061992 0.004370944 0.000247939 -0.001582070 0.006217589 0.003380346 -0.004044066 0.004481018 -0.004812747 -0.000864499 0.001102764 0.002906459 0.002627610 -0.001671915 0.065000180 0.011280335 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -747.924239241507 -747.924260789017 -0.000021547510 -747.924259564059 0.000001224958 -747.924260941090 -0.000001377031 -747.924260962044 -0.000000020955 -747.924260970809 -0.000000008765 -747.924260971034 -0.000000000225 -747.924260971043 -0.000000000010 -747.924260971021 0.000000000023 -747.924260971 9 7.441847017507e+02 -4.116290751274e+03 1.437171543974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 402653184 MDV= 183882766 LenX= 183882766 LenY= 183840709 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.762295 -18.722503 -14.049437 -9.991808 -9.959687 -9.945634 -9.944685 -9.935964 -9.934488 -9.922985 -9.911667 -9.911608 -9.907006 -9.905832 -9.904633 -9.902328 -9.888062 -0.940714 -0.930943 -0.869609 -0.783698 -0.750560 -0.709513 -0.681673 -0.674254 -0.668671 -0.640948 -0.578664 -0.575490 -0.562297 -0.547851 -0.520041 -0.492820 -0.474990 -0.448610 -0.441222 -0.427998 -0.415924 -0.411970 -0.404073 -0.393237 -0.385921 -0.377355 -0.365192 -0.363541 -0.360851 -0.348061 -0.344963 -0.336198 -0.334636 -0.329029 -0.319004 -0.313202 -0.310623 -0.300536 -0.272011 -0.263353 -0.261647 -0.215088 -0.206800 -0.197468 -0.188399 -0.079619 -0.038100 -0.019636 0.045836 0.059176 0.083095 0.086018 0.090759 0.095642 0.100547 0.110961 0.121485 0.124722 0.126406 0.130434 0.140133 0.145100 0.148215 0.160953 0.163003 0.164261 0.165759 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22.621806 22.626107 22.636615 22.683010 22.695287 22.752622 22.784625 31.532924 41.528639 41.592497 29.118097 29.117636 22.045182 15.956513 15.954801 15.958901 15.960109 15.956913 15.955225 15.952943 15.955538 15.954129 15.955418 15.952705 15.953761 15.955597 15.956660 2.299012 2.483829 2.152536 1.561213 1.526887 1.517099 1.628061 1.673108 1.575963 1.557229 1.588271 1.539923 1.680091 1.458759 1.451596 1.357894 1.334935 1.423173 1.346462 1.185315 1.235425 1.140940 1.335816 1.217441 0.988464 1.364420 1.391521 1.468364 1.273076 1.296529 1.232825 1.642386 1.331983 1.184387 1.492561 1.395975 1.362139 1.481673 1.850089 1.574126 1.269913 1.378396 2.045402 2.334485 1.802532 1.586622 1.579909 1.639719 1.811057 1.757849 1.486606 1.256337 1.261330 1.359283 1.198827 1.162517 1.731574 1.557930 1.175899 1.199321 1.204477 1.278219 1.267802 1.377147 1.359576 1.249882 1.321405 1.307199 1.271418 1.391472 1.336413 1.321471 1.476296 1.480216 1.442005 1.254656 1.232698 1.202692 1.303341 1.250720 1.638559 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PT3754.400S 2018-02-28T17:19:35.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.290779 -0.249098 -0.241462 0.214593 -0.448483 0.204300 0.431959 0.130248 -0.248879 -0.513790 -0.334822 -0.381579 -0.831759 -0.265991 -0.281905 -0.207224 -0.690622 0.265466 0.252901 0.219195 0.218749 0.253691 0.313554 0.245342 0.240231 0.236878 0.237833 0.231405 0.231600 0.195460 0.195371 0.208289 0.226120 0.233206 0.00000 -9.94563 -9.94469 -9.93596 -9.93449 -9.92298 -9.91167 -9.91161 -9.90701 -9.90583 -9.90463 -9.90233 -9.88806 -0.94071 -0.93094 -0.86961 -0.78370 -0.75056 -0.70951 -0.68167 -0.67425 -0.66867 -0.64095 -0.57866 -0.57549 -0.56230 -0.54785 -0.52004 -0.49282 -0.47499 -0.44861 -0.44122 -0.42800 -0.41592 -0.41197 -0.40407 -0.39324 -0.38592 -0.37735 -0.36519 -0.36354 -0.36085 -0.34806 -0.34496 -0.33620 -0.33464 -0.32903 -0.31900 -0.31320 -0.31062 -0.30054 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76229 -18.72250 -14.04944 -9.99181 -9.95969 -9.94563 -9.94469 -9.93596 -9.93449 -9.92298 -9.91167 -9.91161 -9.90701 -9.90583 -9.90463 -9.90233 -9.88806 -0.94071 -0.93094 -0.86961 -0.78370 -0.75056 -0.70951 -0.68167 -0.67425 -0.66867 -0.64095 -0.57866 -0.57549 -0.56230 -0.54785 -0.52004 -0.49282 -0.47499 -0.44861 -0.44122 -0.42800 -0.41592 -0.41197 -0.40407 -0.39324 -0.38592 -0.37735 -0.36519 -0.36354 -0.36085 -0.34806 -0.34496 -0.33620 -0.33464 -0.32903 -0.31900 -0.31320 -0.31062 -0.30054 -0.27201 -0.26335 -0.26165 -0.21509 -0.20680 -0.19747 -0.18840 -0.07962 -0.03810 -0.01964 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13239 0.85939 0.94264 0.91800 1.21303 1.01457 1.18340 0.40281 0.25606 0.36957 1.13251 0.85919 0.96958 0.86758 1.17510 1.12483 1.07733 0.35240 0.32296 0.40948 1.15923 0.83095 0.82370 0.74608 0.98422 0.98540 1.10119 0.13551 0.08616 0.36140 1.17437 0.81383 0.76243 0.35500 0.88626 0.87385 0.81398 -0.05150 -0.02642 0.17570 1.17427 0.81419 0.73207 0.66286 0.76538 0.99260 0.89556 0.04815 0.21436 0.14494 1.17428 0.81382 0.74655 0.48962 0.89412 0.91106 0.82244 -0.16194 -0.08427 0.18057 1.17445 0.81388 0.76258 0.36669 0.90450 0.90863 0.74968 -0.08963 -0.15396 0.15868 1.17451 0.81400 0.78992 0.23419 0.90949 0.81460 0.77766 0.09190 0.09667 0.17626 1.17443 0.81417 0.74843 0.59557 0.92742 0.71980 0.93574 0.13258 0.03529 0.15272 1.17434 0.81397 0.74813 0.58131 0.88679 0.93868 0.80666 0.11172 0.17095 0.25451 1.17433 0.81404 0.75184 0.53349 0.95706 0.88960 0.78622 0.13184 0.03058 0.24372 1.17437 0.81399 0.75081 0.57268 0.92825 0.90990 0.77895 0.17438 0.03492 0.24040 1.17418 0.81429 0.72228 0.73843 0.87754 0.93730 0.92126 0.15709 0.26036 0.21182 1.17442 0.81409 0.75459 0.55535 0.90888 0.92919 0.76342 -0.00703 0.13626 0.23002 1.17438 0.81413 0.75073 0.53769 0.91211 0.92074 0.78323 0.05682 0.10370 0.22122 1.17444 0.81424 0.74788 0.58645 0.84839 0.90037 0.82630 0.12577 0.05993 0.11035 1.17423 0.81435 0.72678 0.68135 0.92967 0.86038 0.92619 0.22573 0.12210 0.22040 0.50451 0.23301 0.51237 0.25057 0.51183 0.25453 0.51343 0.28938 0.51131 0.23814 0.51071 0.20531 0.51815 0.24014 0.51072 0.25155 0.50690 0.25739 0.50685 0.25712 0.51591 0.25510 0.51594 0.25514 0.51503 0.29719 0.51484 0.29084 0.50822 0.28610 0.50846 0.25964 0.50914 0.26666 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.291868 -0.290947 -0.213837 0.222487 -0.444374 0.213753 0.404515 0.120810 -0.236148 -0.487074 -0.312727 -0.378647 -0.814562 -0.259195 -0.274748 -0.194122 -0.681181 0.262473 0.237060 0.233635 0.197197 0.250554 0.283984 0.241708 0.237730 0.235714 0.236032 0.228981 0.228919 0.187773 0.194321 0.205679 0.231898 0.224206 0.00000 -2.25971815e-01 -1.22083836e+00 1.74808291e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5744 -3.1031 0.4443 3.1869 -81.2444 -110.4140 -100.0664 -6.3000 -1.1047 0.0555 15.9972 -13.1724 -2.8248 -6.3000 -1.1047 0.0555 -18.8123 -118.3567 -24.9248 -37.7008 -14.0667 11.7658 7.1229 -13.2251 -14.3128 -13.9497 -3203.3145 -2281.0638 -497.8879 255.3223 -116.8576 187.6300 11.3891 -141.2610 -32.2604 -887.7063 -645.2266 -429.1640 -20.9809 -57.9742 77.2842 0 -747.924261 5.227E-9 1.75E-5 11.8935425,-9.7933638,-2.1001787,-4.683933,-0.8212982,0.0412764 C01 [X(C14H17N1O2)] -0.2259718 -1.2208384 0.1748083 @ 0.000010987 0.000010259 0.000007961 0.000021015 0.000029864 0.000008443 -0.000007897 0.000069516 0.000030663 -0.000022961 -0.000049936 -0.000024237 0.000028363 0.000010236 0.000009323 0.000013566 -0.000004438 -0.000003098 -0.000008889 0.000037777 0.000008069 0.000029088 -0.000085384 -0.000036214 -0.000015530 -0.000009024 0.000010479 -0.000051296 -0.000007678 0.000008056 0.000005277 0.000022213 0.000015742 -0.000000534 0.000005846 0.000004490 0.000022485 -0.000024112 -0.000011806 0.000005142 -0.000015648 -0.000002375 0.000001066 -0.000001941 -0.000013288 -0.000018470 0.000005811 -0.000008514 0.000009879 0.000016643 0.000013847 -0.000002563 -0.000004654 -0.000008421 0.000004732 0.000006269 0.000005702 0.000001916 0.000000571 -0.000001276 0.000000819 0.000010109 0.000003240 0.000005873 0.000002608 -0.000000580 0.000002801 -0.000003269 -0.000004977 -0.000000617 -0.000003627 -0.000006829 -0.000008353 0.000003525 0.000001961 -0.000008112 -0.000000898 -0.000004446 -0.000004196 0.000004759 -0.000010449 0.000002837 -0.000000219 -0.000000876 0.000000413 -0.000001589 -0.000006424 -0.000001412 -0.000001666 0.000007773 -0.000001640 -0.000003428 0.000004290 -0.000003290 -0.000007873 0.000003262 -0.000008468 -0.000005335 0.000000583 -0.000002031 -0.000005287 -0.000000075 214.1552999999999 AuxInfo=1/0/N:17,13,16,15,14,12,11,5,9,10,7,6,4,8,3,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:34OO1NC3CC3C3C3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s2s3;s1s5;s7s8;s4;s6;s7;s11;s12s14;s1;s16;s5;s5;s9;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000269193 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:17,13,16,15,14,12,11,5,9,10,7,6,4,8,3,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:34OO1NC3CC3C3C3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s2s3;s1s5;s7s8;s4;s6;s7;s11;s12s14;s1;s16;s5;s5;s9;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19617.inp" -scrdir="/scratch/" chk=000269193-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 000269193 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000130 0.000042 0.080213 0.021071 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.837526e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1187.0101926596 204 476 204 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:17,13,16,15,14,12,11,5,9,10,7,6,4,8,3,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:34OO1NC3CC3C3C3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s2s3;s1s5;s7s8;s4;s6;s7;s11;s12s14;s1;s16;s5;s5;s9;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.541806 0.000000 3.141170 2.348215 0.000000 3.475487 3.642908 1.409965 0.000000 2.437506 2.708109 1.484730 2.538930 0.000000 4.788874 4.168034 2.462059 1.441066 3.842183 0.000000 5.594195 3.671020 2.850989 2.504481 4.328695 1.460231 0.000000 4.221046 1.277057 1.430297 2.491400 2.455494 2.891273 2.500395 0.000000 1.467001 3.314905 2.539194 3.447656 1.532505 4.742926 5.229023 3.310893 0.000000 5.332530 2.413730 2.449811 2.833626 3.780335 2.445904 1.379813 1.457966 4.635128 0.000000 3.136260 4.816509 2.470818 1.425155 2.954140 2.473406 3.804119 3.793187 3.626178 4.257604 0.000000 5.589905 5.592556 3.752941 2.466294 5.000327 1.425332 2.522720 4.316141 5.834761 3.760552 2.823919 0.000000 7.029131 4.929187 4.365957 3.896173 5.841893 2.583419 1.515146 3.884429 6.717425 2.515719 5.056324 2.984278 0.000000 4.276657 6.070595 3.748867 2.454361 4.353865 2.840436 4.300201 4.945422 4.972711 5.101039 1.403989 2.433951 5.245283 0.000000 5.400612 6.407456 4.261645 2.852155 5.218354 2.467547 3.810000 5.168280 5.946190 4.913202 2.455863 1.402341 4.386228 1.419675 0.000000 1.470873 5.498870 4.433661 4.761044 3.774819 5.952093 6.684951 5.323128 2.444063 6.388700 4.402133 6.682005 8.049306 5.364890 6.452124 0.000000 2.421958 6.778621 5.353226 5.304234 4.851829 6.403934 7.347451 6.401572 3.760749 7.308904 4.599709 6.832217 8.619229 5.207968 6.330992 1.528248 0.000000 3.361008 2.268617 2.078708 3.340344 1.103534 4.473567 4.680353 2.471118 2.139256 3.876288 3.942601 5.730347 6.149135 5.318862 6.089394 4.564343 5.775788 0.000000 2.580835 3.707107 2.126020 2.682498 1.102248 4.064212 4.816174 3.323697 2.172993 4.503004 2.630092 5.009332 6.300878 3.944372 4.975680 4.010088 4.844403 1.796022 0.000000 2.134789 2.896715 2.696566 3.703588 2.178181 4.786953 5.022404 3.041756 1.109627 4.287032 4.167110 5.964412 6.439907 5.475586 6.268293 2.682532 4.094394 2.571328 3.084433 0.000000 2.120451 3.836399 3.456581 4.444606 2.167552 5.771586 6.218216 4.110190 1.113256 5.517437 4.533592 6.870866 7.715269 5.873543 6.930002 2.747859 4.117738 2.363772 2.596286 1.800644 0.000000 6.215059 2.629236 3.415951 3.925786 4.610273 3.456788 2.163353 2.159890 5.385049 1.093781 5.349694 4.677427 2.749170 6.179414 5.910869 7.182885 8.187495 4.514382 5.411704 4.897777 6.183102 0.000000 2.366503 4.948497 2.716382 2.184887 2.616112 3.462682 4.682086 4.138132 3.042232 4.901132 1.091438 3.912574 6.025486 2.162568 3.438969 3.663379 3.869349 3.660290 2.094976 3.794347 3.807224 5.966191 0.000000 6.617656 6.221547 4.634029 3.456241 5.967781 2.177107 2.741475 4.956848 6.812493 4.110127 3.918470 1.094615 2.596443 3.426734 2.162798 7.658669 7.795239 6.622664 6.037868 6.846952 7.862218 4.854164 5.006629 0.000000 7.624626 4.902794 4.865084 4.671145 6.297984 3.499408 2.166851 4.071444 7.143117 2.613636 5.941259 4.069944 1.102027 6.263848 5.471727 8.600035 9.298843 6.447818 6.877252 6.745944 8.087307 2.380683 6.845540 3.687528 0.000000 7.206760 5.613778 4.890799 4.254471 6.371351 2.899674 2.178174 4.541172 7.073089 3.251292 5.260610 2.960641 1.106343 5.270037 4.287219 8.095980 8.525237 6.811860 6.827319 6.744797 8.127938 3.518470 6.253338 2.388262 1.786470 0.000000 7.611476 5.603454 4.869583 4.256736 6.305909 2.901195 2.176735 4.532637 7.338483 3.251821 5.285654 2.973030 1.106340 5.299601 4.307580 8.730696 9.231695 6.596884 6.610798 7.193855 8.311451 3.522346 6.305974 2.398537 1.786582 1.780513 0.000000 4.548490 6.974067 4.628831 3.441835 4.985988 3.935887 5.395371 5.911881 5.459094 6.167986 2.161297 3.427768 6.314312 1.095674 2.184004 5.507857 5.085939 5.982562 4.416699 6.073272 6.258618 7.252304 2.478135 4.333182 7.345859 6.286782 6.328042 0.000000 6.327755 7.486974 5.356309 3.946909 6.285958 3.458864 4.693585 6.238287 6.977197 5.888331 3.445921 2.172841 5.016113 2.187370 1.094780 7.296263 6.999471 7.164520 5.982094 7.310395 7.948603 6.840562 4.339605 2.496634 6.118075 4.781798 4.803689 2.520163 0.000000 2.122355 5.841913 5.051288 5.566255 4.120766 6.834055 7.508491 5.875327 2.693315 7.073635 5.225685 7.640513 8.920138 6.259278 7.412618 1.113372 2.190030 4.721530 4.323609 3.004010 2.523765 7.811049 4.375865 8.639172 9.414677 9.043198 9.596570 6.355145 8.274242 0.000000 2.119420 5.257799 4.493865 4.893850 4.074655 5.922112 6.468297 5.137105 2.699257 6.102264 4.796102 6.718686 7.757114 5.760448 6.669731 1.112397 2.189597 4.793355 4.559089 2.459654 3.137755 6.793685 4.259053 7.610148 8.218681 7.739705 8.546229 6.044555 7.530859 1.799843 0.000000 3.393102 7.581580 6.331613 6.325836 5.824708 7.366618 8.247216 7.284154 4.601846 8.175283 5.670536 7.776006 9.474220 6.219737 7.284804 2.176104 1.105232 6.691795 5.884633 4.790567 4.847163 8.998315 4.971395 8.695196 10.117320 9.313008 10.140417 6.059788 7.900187 2.540131 2.530900 0.000000 2.667314 6.748241 5.130700 4.835064 4.930702 5.771124 6.771264 6.189039 4.050210 6.908176 4.099680 6.046107 7.942386 4.509643 5.512483 2.174234 1.103678 5.946574 4.934649 4.300350 4.653266 7.818289 3.580071 6.957049 8.680081 7.749838 8.538401 4.409239 6.116570 3.105676 2.538003 1.793427 0.000000 2.683617 7.221731 5.638957 5.529363 4.984643 6.716034 7.781113 6.824639 4.057622 7.788867 4.613141 7.068970 9.090552 5.149078 6.405849 2.177192 1.103840 5.903725 4.738187 4.639164 4.274783 8.724743 3.739806 8.081015 9.827798 9.058719 9.600453 4.845315 7.025438 2.532805 3.107181 1.792638 1.790080 0.000000 C14H17NO2 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 0 214.1552999999999 AuxInfo=1/0/N:17,13,16,15,14,12,11,5,9,10,7,6,4,8,3,2,1/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:34OO1NC3CC3C3C3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s2s3;s1s5;s7s8;s4;s6;s7;s11;s12s14;s1;s16;s5;s5;s9;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6198276 0.3478829 0.2493919 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= 9316 NPrTT= 47379 LenC2= 8524 LenP2D= 27935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.84D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -747.593545915462 -747.473984917695 0.119560997767 -747.770905395778 -0.296920478083 -747.865597602827 -0.094692207050 -747.915964621738 -0.050367018911 -747.923402769432 -0.007438147694 -747.924045306432 -0.000642537000 -747.924176185449 -0.000130879016 -747.924195132592 -0.000018947143 -747.924308193521 -0.000113060928 -747.924307540138 0.000000653382 -747.924308558719 -0.000001018581 -747.924308570228 -0.000000011508 -747.924308638687 -0.000000068459 -747.924308642778 -0.000000004091 -747.924308642941 -0.000000000163 -747.924308642933 0.000000000008 -747.924308642940 -0.000000000007 -747.924308643 18 7.441844439974e+02 -4.116290219184e+03 1.437171273884e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 402653184 MDV= 183882426 LenX= 183882426 LenY= 183840369 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941982. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.80D-15 1.00D-09 XBig12= 6.82D+02 1.46D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.80D-15 1.00D-09 XBig12= 1.77D+02 2.36D+00. 102 vectors produced by pass 2 Test12= 8.80D-15 1.00D-09 XBig12= 7.99D-01 6.93D-02. 102 vectors produced by pass 3 Test12= 8.80D-15 1.00D-09 XBig12= 3.93D-04 1.44D-03. 61 vectors produced by pass 4 Test12= 8.80D-15 1.00D-09 XBig12= 3.58D-08 1.29D-05. 7 vectors produced by pass 5 Test12= 8.80D-15 1.00D-09 XBig12= 3.78D-12 2.19D-07. 2 vectors produced by pass 6 Test12= 8.80D-15 1.00D-09 XBig12= 1.57D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 478 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.540 5.182 215.843 21.066 -6.308 103.801 308.251 24.915 501.061 56.992 -23.197 173.092 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2200.600S 2018-02-28T17:29:04.000+01:00 -18.76231 -18.72250 -14.04943 -9.99182 -9.95969 -9.94564 -9.94469 -9.93597 -9.93449 -9.92299 -9.91167 -9.91161 -9.90701 -9.90584 -9.90463 -9.90233 -9.88807 -0.94071 -0.93095 -0.86961 -0.78370 -0.75056 -0.70952 -0.68167 -0.67425 -0.66867 -0.64095 -0.57867 -0.57549 -0.56230 -0.54786 -0.52004 -0.49282 -0.47499 -0.44861 -0.44123 -0.42800 -0.41592 -0.41197 -0.40408 -0.39324 -0.38593 -0.37736 -0.36519 -0.36354 -0.36086 -0.34806 -0.34497 -0.33620 -0.33464 -0.32903 -0.31901 -0.31320 -0.31063 -0.30054 -0.27201 -0.26335 -0.26165 -0.21509 -0.20681 -0.19747 -0.18840 -0.07962 -0.03810 -0.01964 0.04584 0.05916 0.08309 0.08601 0.09076 0.09564 0.10054 0.11096 0.12148 0.12472 0.12640 0.13044 0.14014 0.14509 0.14822 0.16095 0.16300 0.16426 0.16575 0.16955 0.17920 0.18238 0.18917 0.19396 0.19536 0.20471 0.21715 0.22601 0.23021 0.23580 0.23907 0.24755 0.25603 0.26594 0.27420 0.27713 0.27927 0.28562 0.29398 0.30702 0.31081 0.31755 0.32421 0.33315 0.34148 0.34784 0.35212 0.35794 0.36773 0.37028 0.37538 0.38354 0.39057 0.39897 0.40453 0.41254 0.41702 0.42393 0.43039 0.43733 0.44658 0.46849 0.47456 0.47604 0.48521 0.49130 0.49861 0.53605 0.55266 0.55980 0.57389 0.58477 0.61536 0.62797 0.62894 0.64671 0.68354 0.71157 0.72236 0.75063 0.77701 0.78847 0.80458 0.83362 0.85675 0.87196 0.88973 0.90335 0.91129 0.92585 0.93496 0.94845 0.96617 0.96943 0.98898 1.00138 1.00990 1.01577 1.02616 1.04157 1.06748 1.07505 1.08380 1.08691 1.10439 1.11655 1.14004 1.15909 1.16601 1.18605 1.20217 1.23827 1.24910 1.27326 1.30284 1.33882 1.36600 1.38469 1.49192 1.57986 1.73972 1.75408 22.28272 22.47547 22.48145 22.52697 22.54522 22.57921 22.60259 22.62180 22.62610 22.63661 22.68301 22.69528 22.75262 22.78462 31.53293 41.52862 41.59250 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.291840 -0.290883 -0.213667 0.222434 -0.444643 0.213782 0.404374 0.120606 -0.236105 -0.486964 -0.312709 -0.378496 -0.814546 -0.259230 -0.274789 -0.194254 -0.681166 0.262583 0.237110 0.233635 0.197219 0.250512 0.283995 0.241678 0.237743 0.235706 0.236037 0.228991 0.228926 0.187798 0.194357 0.205692 0.231898 0.224219 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C C C C C C C C -0.291840 -0.290883 -0.213667 0.222434 0.055050 0.213782 0.404374 0.120606 0.194749 -0.236452 -0.028714 -0.136819 -0.105061 -0.030239 -0.045863 0.187900 -0.019358 0.00000 -2.04193426e-01 1.21188622e+00 2.49519387e-01 1.85540026e+02 5.18210829e+00 2.15842981e+02 2.10663673e+01 -6.30813753e+00 1.03801411e+02 -5.6172 -0.0006 -0.0004 0.0004 5.1648 10.8722 23.2933 44.3495 59.0921 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2774 44.3443 59.0750 72.2643 108.4620 130.7928 143.1244 157.8587 186.0141 219.8132 234.9711 242.4120 278.3782 308.4357 333.5946 392.3938 411.3811 421.5112 431.3084 458.2276 504.2267 511.2921 549.9539 581.4488 591.5015 651.3827 691.1879 697.6181 759.1829 764.2627 777.0294 784.6609 814.8002 859.2131 878.9767 887.9969 933.6460 945.0241 966.9882 981.7026 1003.2769 1030.5524 1045.2088 1046.4388 1062.7638 1074.8286 1091.0611 1102.0513 1126.4480 1141.2588 1161.3682 1182.3982 1197.3332 1223.3482 1244.9544 1250.9244 1292.5508 1300.1060 1330.0347 1345.2543 1373.9236 1383.0172 1389.3179 1396.8041 1402.7474 1406.9357 1447.0466 1451.0127 1459.9897 1468.8192 1469.2426 1472.7220 1481.1549 1493.7785 1495.4276 1555.2632 1564.5530 1619.0668 1645.5228 2920.2828 2933.1521 2970.7155 2979.1646 2993.1152 3000.3759 3034.9986 3056.1417 3091.3289 3097.0193 3097.8167 3099.5025 3132.8944 3145.8508 3165.6635 3168.0334 3187.2265 3.6496 3.9813 2.0094 3.6567 4.7150 3.7178 3.1945 4.0773 1.3205 1.9529 1.7712 1.8234 3.2016 3.8383 5.2409 4.2094 2.7122 3.4196 3.6080 4.3502 3.6209 4.5284 3.1994 3.9759 3.3276 6.2133 4.1319 4.0385 1.9784 1.9449 3.8607 2.5965 1.0885 1.5008 1.4413 2.6707 3.3848 1.3778 2.0863 1.3233 1.8505 3.3107 1.9408 2.1282 2.9294 2.9277 2.3187 3.3965 2.1338 1.5257 1.5486 1.2826 1.6438 1.5060 1.4276 1.1645 1.4345 2.6288 1.4335 1.4518 2.8485 1.3644 1.2540 1.3038 1.4426 4.7846 2.1448 1.2587 1.0415 1.0465 1.0924 1.1153 1.0506 1.3445 1.8696 6.1079 6.4965 6.1653 7.3442 1.0561 1.0602 1.1062 1.0378 1.0357 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