Gaussian 09 GINC-KIMIK2133 CBGUSER 000005681 EM64L-G09RevD.01 14-Apr-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 319.70139999999975 0 1 AuxInfo=1/0/N:9,7,11,8,21,19,18,17,22,16,14,10,15,13,20,12,1,6,5,3,4,2/E:(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:43ClSO1O1NNCCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;s7;s5s8;s9;s2;s12;s6s11;s13;s12;s13;s15;s16s18;s1s15;s17;s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s14;s16;s17;s18;s19;s21;s6;s6;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18638.inp" -scrdir="/scratch/" chk=000005681.chk nprocshared=8 mem=31GB #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 000005681 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 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 2 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 20 3 4 5 12 10 33 14 41 42 8 9 23 24 10 25 26 11 27 28 29 30 14 31 32 13 16 15 17 34 35 18 20 19 36 21 37 19 38 39 22 22 40 43 1.7353 1.4505 1.4503 1.7001 1.7677 1.479 1.0275 1.4582 1.0191 1.0192 1.5325 1.5321 1.0972 1.0966 1.5258 1.097 1.0964 1.5309 1.0971 1.0972 1.0948 1.0951 1.5286 1.0971 1.0972 1.3988 1.3906 1.4152 1.4044 1.0953 1.0956 1.4044 1.4045 1.3917 1.0853 1.3952 1.082 1.3952 1.0866 1.0863 1.3952 1.3916 1.0863 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 3 3 4 4 5 2 2 10 14 14 41 8 8 8 9 9 23 7 7 7 10 10 25 7 7 7 11 11 27 5 5 5 8 8 29 9 9 9 14 14 31 2 2 13 12 12 15 6 6 6 11 11 34 13 13 18 12 12 19 13 13 21 15 15 19 16 16 18 1 1 15 17 17 22 20 20 21 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 12 5 12 12 10 33 33 41 42 42 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 8 29 30 29 30 30 14 31 32 31 32 32 13 16 16 15 17 17 11 34 35 34 35 35 18 20 20 19 36 36 21 37 37 19 38 38 18 39 39 15 22 22 22 40 40 21 43 43 120.2098 109.3688 107.9663 108.9007 106.9549 101.8602 119.9478 118.7371 115.764 109.3674 109.6852 106.2816 113.3774 109.0894 109.9004 108.9305 108.5485 106.7797 112.4708 109.1491 109.4896 109.6604 108.8558 107.0679 113.512 109.0322 108.8831 109.1292 109.3061 106.7577 110.4463 110.4761 108.61 109.6279 109.2713 108.3653 111.0547 109.3738 109.3318 110.0114 109.8429 107.1401 122.458 116.1223 121.4197 118.9148 121.8021 119.2831 110.344 108.9624 109.3712 110.1326 110.2306 107.7475 119.2792 119.2756 121.4452 119.6622 122.6047 117.7326 120.6744 124.1531 115.1292 120.6769 122.1906 117.1324 120.0472 120.0103 119.9425 123.0964 116.2384 120.6652 120.0413 119.9994 119.957 120.0605 121.0631 118.8762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 3 3 4 4 12 12 3 3 4 4 5 5 2 2 2 33 33 33 41 41 41 42 42 42 9 9 9 23 23 23 24 24 24 8 8 8 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 9 9 9 31 31 31 32 32 32 2 2 16 16 2 2 13 13 12 12 17 17 12 12 15 15 13 13 20 20 13 13 18 18 12 12 36 36 13 13 37 37 15 15 38 38 1 1 15 15 17 17 40 40 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 5 5 5 5 5 5 12 12 12 12 12 12 10 10 10 10 10 10 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 10 33 10 33 10 33 13 16 13 16 13 16 8 29 30 8 29 30 11 34 35 11 34 35 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 5 29 30 5 29 30 5 29 30 14 31 32 14 31 32 14 31 32 6 34 35 6 34 35 6 34 35 15 17 15 17 19 36 19 36 18 20 18 20 21 37 21 37 19 38 19 38 1 22 1 22 18 39 18 39 22 40 22 40 16 39 16 39 21 43 21 43 20 43 20 43 -54.076 153.2989 172.7579 20.1328 59.9983 -92.6268 -174.9149 5.1143 -44.2332 135.7961 69.9754 -109.9954 152.3097 30.8507 -87.8751 -54.2853 -175.7443 65.5299 -176.8325 62.1329 -55.4131 -60.6406 178.3248 60.7788 -177.3864 60.6731 -56.2294 -55.8124 -177.753 65.3445 60.9423 -60.9983 -177.9008 178.6641 56.7862 -59.3392 57.0013 -64.8767 178.9979 -58.9114 179.2106 63.0852 -61.0902 60.8698 179.4937 60.5598 -177.4802 -58.8562 177.3909 -60.649 57.9749 178.9316 -59.463 57.5651 -59.2445 62.3609 179.3891 57.1704 178.7758 -64.1961 -179.1358 -58.8014 59.9564 59.6324 179.9668 -61.2754 -58.0694 62.265 -178.9772 -179.976 0.0395 -0.0068 -179.9912 179.9914 0.2643 0.0202 -179.7069 -0.0017 -179.9756 179.9831 0.0092 179.9754 -2.5354 -0.009 177.4802 -0.0034 179.9887 179.9699 -0.0379 179.9856 -0.0083 0.0123 -179.9817 -0.0251 -179.9299 179.7152 -0.1897 0.0077 179.4508 -177.6974 1.7456 0.0169 179.9218 -179.9756 -0.0707 -179.9873 0.1353 0.007 -179.8703 -0.0066 179.8734 -179.45 0.4301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 258 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 43 43 43 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= 16653 NPrTT= 82333 LenC2= 13177 LenP2D= 40056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.35D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00208 0.00296 0.00340 0.00355 0.00364 0.00411 0.00445 0.00840 0.00865 0.01673 0.01990 0.02006 0.02044 0.02085 0.02097 0.02104 0.02114 0.02130 0.02170 0.02173 0.02177 0.02183 0.02202 0.02214 0.02837 0.03423 0.03492 0.03503 0.03509 0.04428 0.04657 0.04799 0.04804 0.04822 0.04826 0.05598 0.05636 0.08343 0.08390 0.08455 0.08532 0.08737 0.09218 0.09797 0.09975 0.10916 0.12223 0.12230 0.12249 0.12377 0.12451 0.12821 0.13922 0.15249 0.15956 0.15982 0.15998 0.15999 0.16007 0.16021 0.16120 0.17896 0.19133 0.21110 0.21710 0.21817 0.21841 0.21924 0.21974 0.22087 0.22242 0.22443 0.23132 0.23702 0.23926 0.24883 0.24933 0.26223 0.27906 0.29205 0.29344 0.29507 0.29620 0.29905 0.30848 0.31418 0.33990 0.33999 0.34000 0.34005 0.34013 0.34055 0.34072 0.34098 0.34192 0.34207 0.34290 0.34378 0.35133 0.35210 0.35244 0.35260 0.35349 0.35786 0.36385 0.37741 0.39606 0.41951 0.42932 0.43310 0.43808 0.44225 0.44488 0.45164 0.45807 0.45917 0.46320 0.46826 0.47875 0.50136 0.54217 0.91822 RFO step: Lambda=-4.53878951D-09. 1 2 0.00048351 0.00000013 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 3.45505 3.06803 3.07044 3.46995 3.63698 2.80278 1.95502 2.79175 1.93607 1.93770 2.91669 2.91948 2.09696 2.09042 2.92350 2.09814 2.09638 2.91918 2.09948 2.09895 2.08825 2.10241 2.91428 2.09997 2.09159 2.70852 2.62386 2.75848 2.71193 2.09333 2.11582 2.70833 2.71086 2.69949 2.06985 2.63679 2.06875 2.63607 2.06723 2.06787 2.62862 2.69931 2.06855 2.06607 2.13449 1.83718 1.84536 1.83409 1.92648 1.87041 2.02545 1.88653 2.02014 2.00095 1.98373 1.95236 1.96627 1.90414 1.90463 1.90986 1.92086 1.85465 1.98549 1.91633 1.91870 1.91142 1.87267 1.85424 1.96939 1.91196 1.90759 1.91125 1.90533 1.85479 1.90117 1.86780 1.96642 1.91380 1.92160 1.89193 1.97317 1.90581 1.92517 1.90568 1.89133 1.85913 2.11804 1.99445 2.17002 2.02127 2.17124 2.09067 1.93227 1.88388 1.98864 1.90080 1.89444 1.86093 2.09062 2.04194 2.15061 2.06970 2.08903 2.12443 2.09813 2.08323 2.09988 2.11488 2.06868 2.09961 2.09928 2.08357 2.10031 2.08225 2.05657 2.14436 2.11326 2.09482 2.07499 2.07767 2.10177 2.10367 -0.85231 3.12815 -3.12696 0.85350 1.10660 -1.19613 -3.05047 0.12915 -0.70874 2.47088 1.27940 -1.82416 2.86877 0.80097 -1.27682 -1.17559 3.03980 0.96200 2.98117 0.90225 -1.16094 -1.02587 -3.10478 1.11521 3.11411 0.96524 -1.06866 -1.04441 3.08990 1.05600 0.97508 -1.17380 3.07549 -3.13924 1.00983 -1.01583 1.02252 -1.11160 -3.13725 -1.00934 3.13972 1.11406 -1.12634 0.91234 2.99247 1.02522 3.06390 -1.13916 3.03071 -1.21379 0.86634 -3.13080 -1.00567 1.03172 -0.99628 1.12885 -3.11694 1.02770 -3.13035 -1.09296 -3.13468 -1.06601 0.95355 1.02330 3.09197 -1.17165 -0.99506 1.07362 3.09318 -3.06328 0.08005 0.03632 -3.10353 3.08630 -0.06250 -0.01596 3.11842 -0.02939 3.11868 3.11055 -0.02457 -3.11896 0.08928 0.02444 -3.05050 0.00384 -3.13213 3.13853 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0.00001 0.00000 -0.00003 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00004 0.00003 -0.00002 0.00024 0.00007 0.00000 0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00004 0.00005 -0.00007 -0.00013 -0.00013 -0.00010 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00001 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-0.00003 -0.00003 0.00000 0.00001 0.00002 0.00002 3.45501 3.06806 3.07042 3.47020 3.63705 2.80278 1.95504 2.79178 1.93608 1.93770 2.91671 2.91948 2.09696 2.09042 2.92351 2.09814 2.09637 2.91919 2.09948 2.09896 2.08826 2.10241 2.91428 2.09997 2.09159 2.70851 2.62386 2.75851 2.71192 2.09333 2.11581 2.70833 2.71086 2.69949 2.06985 2.63680 2.06875 2.63607 2.06723 2.06787 2.62864 2.69930 2.06855 2.06607 2.13447 1.83716 1.84537 1.83412 1.92653 1.87034 2.02533 1.88640 2.02004 2.00094 1.98374 1.95235 1.96628 1.90416 1.90460 1.90985 1.92086 1.85469 1.98547 1.91631 1.91875 1.91141 1.87267 1.85425 1.96939 1.91197 1.90758 1.91125 1.90533 1.85479 1.90113 1.86782 1.96646 1.91379 1.92159 1.89193 1.97317 1.90582 1.92517 1.90567 1.89133 1.85912 2.11805 1.99443 2.17002 2.02128 2.17126 2.09065 1.93230 1.88386 1.98864 1.90082 1.89442 1.86093 2.09060 2.04195 2.15061 2.06969 2.08904 2.12443 2.09814 2.08325 2.09985 2.11489 2.06870 2.09959 2.09929 2.08358 2.10030 2.08225 2.05658 2.14435 2.11326 2.09480 2.07501 2.07767 2.10175 2.10368 -0.85266 3.12818 -3.12730 0.85354 1.10621 -1.19613 -3.05035 0.12929 -0.70860 2.47104 1.27958 -1.82397 2.86918 0.80141 -1.27641 -1.17561 3.03981 0.96199 2.98060 0.90166 -1.16151 -1.02644 -3.10537 1.11463 3.11378 0.96495 -1.06898 -1.04475 3.08961 1.05568 0.97476 -1.17407 3.07519 -3.13920 1.00986 -1.01580 1.02255 -1.11157 -3.13723 -1.00934 3.13971 1.11406 -1.12640 0.91227 2.99238 1.02511 3.06378 -1.13930 3.03060 -1.21391 0.86620 -3.13081 -1.00568 1.03171 -0.99628 1.12885 -3.11695 1.02770 -3.13035 -1.09296 -3.13481 -1.06613 0.95343 1.02317 3.09184 -1.17178 -0.99517 1.07350 3.09307 -3.06329 0.08004 0.03630 -3.10356 3.08630 -0.06255 -0.01594 3.11840 -0.02938 3.11869 3.11056 -0.02455 -3.11900 0.08924 0.02439 -3.05055 0.00385 -3.13212 3.13854 0.00257 -3.13715 0.00605 0.01117 -3.12881 -0.01249 3.13452 3.13651 0.00033 -0.00502 -3.13029 3.06929 -0.05599 0.01805 -3.12902 -3.12927 0.00685 -3.12709 0.00126 0.01292 3.14127 -0.01366 3.14119 3.11180 -0.01654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.002400 0.000484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.186838e-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 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 2 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 20 3 4 5 12 10 33 14 41 42 8 9 23 24 10 25 26 11 27 28 29 30 14 31 32 13 16 15 17 34 35 18 20 19 36 21 37 19 38 39 22 22 40 43 1.8283 1.6235 1.6248 1.8362 1.9246 1.4832 1.0346 1.4773 1.0245 1.0254 1.5434 1.5449 1.1097 1.1062 1.547 1.1103 1.1094 1.5448 1.111 1.1107 1.1051 1.1125 1.5422 1.1113 1.1068 1.4333 1.3885 1.4597 1.4351 1.1077 1.1196 1.4332 1.4345 1.4285 1.0953 1.3953 1.0947 1.3949 1.0939 1.0943 1.391 1.4284 1.0946 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 3 3 4 4 5 2 2 10 14 14 41 8 8 8 9 9 23 7 7 7 10 10 25 7 7 7 11 11 27 5 5 5 8 8 29 9 9 9 14 14 31 2 2 13 12 12 15 6 6 6 11 11 34 13 13 18 12 12 19 13 13 21 15 15 19 16 16 18 1 1 15 17 17 22 20 20 21 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 12 5 12 12 10 33 33 41 42 42 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 8 29 30 29 30 30 14 31 32 31 32 32 13 16 16 15 17 17 11 34 35 34 35 35 18 20 20 19 36 36 21 37 37 19 38 38 18 39 39 15 22 22 22 40 40 21 43 43 122.297 105.2627 105.7316 105.0854 110.3792 107.1665 116.05 108.09 115.7454 114.6461 113.6592 111.8619 112.6592 109.0995 109.1273 109.427 110.0574 106.2638 113.7604 109.7976 109.9334 109.5164 107.2963 106.2404 112.8378 109.5472 109.2968 109.5065 109.1671 106.2715 108.929 107.0172 112.6674 109.6529 110.0994 108.3999 113.0543 109.195 110.304 109.1874 108.3651 106.5202 121.3548 114.2734 124.3327 115.8103 124.4031 119.7865 110.7111 107.9385 113.9408 108.9077 108.5432 106.6237 119.7834 116.9944 123.221 118.5849 119.6927 121.721 120.2141 119.3605 120.3143 121.1738 118.5268 120.2987 120.2802 119.38 120.3391 119.304 117.833 122.863 121.0807 120.0244 118.8884 119.0418 120.4226 120.5312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3 3 4 4 12 12 3 3 4 4 5 5 2 2 2 33 33 33 41 41 41 42 42 42 9 9 9 23 23 23 24 24 24 8 8 8 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 9 9 9 31 31 31 32 32 32 2 2 16 16 2 2 13 13 12 12 17 17 12 12 15 15 13 13 20 20 13 13 18 18 12 12 36 36 13 13 37 37 15 15 38 38 1 1 15 15 17 17 40 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 5 5 5 5 5 5 12 12 12 12 12 12 10 10 10 10 10 10 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 10 33 10 33 10 33 13 16 13 16 13 16 8 29 30 8 29 30 11 34 35 11 34 35 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 5 29 30 5 29 30 5 29 30 14 31 32 14 31 32 14 31 32 6 34 35 6 34 35 6 34 35 15 17 15 17 19 36 19 36 18 20 18 20 21 37 21 37 19 38 19 38 1 22 1 22 18 39 18 39 22 40 22 40 16 39 16 39 21 43 21 43 20 43 20 -48.8338 179.2297 -179.1617 48.9018 63.4033 -68.5332 -174.7792 7.4 -40.6079 141.5712 73.3043 -104.5166 164.3682 45.8923 -73.1565 -67.3566 174.1675 55.1186 170.8083 51.6953 -66.5172 -58.7779 -177.8909 63.8966 178.4256 55.3041 -61.2297 -59.8401 177.0384 60.5046 55.8678 -67.2537 176.2125 -179.8652 57.8587 -58.2029 58.5863 -63.6898 -179.7514 -57.8312 179.8927 63.8311 -64.5345 52.2735 171.456 58.7406 175.5485 -65.269 173.6471 -69.5449 49.6376 -179.3817 -57.6205 59.1135 -57.0827 64.6784 -178.5876 58.8827 -179.3561 -62.6221 -179.6041 -61.0779 54.6346 58.6305 177.1567 -67.1308 -57.0125 61.5138 177.2263 -175.5132 4.5867 2.0812 -177.819 176.8318 -3.5812 -0.9147 178.6723 -1.6839 178.6874 178.2212 -1.4075 -178.7035 5.1155 1.4 -174.781 0.2199 -179.4578 179.8244 0.1467 -179.745 0.3458 0.6402 -179.2689 -0.7155 179.5948 179.7063 0.0166 -0.2894 -179.3535 175.855 -3.2092 1.0347 -179.2785 -179.2932 0.3935 -179.1689 0.0728 0.7415 179.9832 -0.7827 179.9765 178.2919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.70139999999975 AuxInfo=1/0/N:9,7,11,8,21,19,18,17,22,16,14,10,15,13,20,12,1,6,5,3,4,2/E:(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:43ClSO1O1NNCCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;s7;s5s8;s9;s2;s12;s6s11;s13;s12;s13;s15;s16s18;s1s15;s17;s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s14;s16;s17;s18;s19;s21;s6;s6;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.820302 0.000000 7.787351 1.450462 0.000000 7.037144 1.450335 2.514815 0.000000 7.162261 1.700076 2.574824 2.567321 0.000000 14.751216 8.871266 8.562797 9.368659 7.780511 0.000000 9.783063 4.311379 4.294751 5.169474 2.989309 5.012956 0.000000 8.525018 4.015867 4.316410 5.005794 2.468223 6.338508 1.532529 0.000000 11.051023 5.812048 5.793241 6.566387 4.418281 3.808096 1.532109 2.561115 0.000000 7.301229 2.754665 3.159154 3.933398 1.479008 7.554647 2.542468 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4.260652 2.190421 5.300361 1.106824 8.244652 8.926724 2.163088 10.183676 8.875086 8.679225 10.705084 10.129192 11.024109 9.676136 10.818554 3.157328 2.609385 4.453830 4.816062 3.104331 2.537086 5.431430 6.295161 1.777482 0.000000 7.204723 2.371022 3.630710 2.838673 1.034555 8.120412 3.518795 2.808237 4.701996 2.145487 5.764778 3.233162 3.484963 7.046373 4.750772 4.304761 3.217961 5.540915 5.369316 5.505318 4.284449 5.339004 4.158191 3.089685 2.613310 3.770835 5.340647 4.558456 3.005562 2.530588 6.170485 5.538769 0.000000 13.727984 8.547664 8.754392 8.890561 6.907772 2.101827 4.255050 5.284617 2.821024 6.691393 2.170838 9.907540 10.402372 1.107744 11.528365 10.549251 10.082203 12.090272 11.655654 12.204818 10.877284 11.926072 4.788328 4.451104 5.153522 5.512523 3.152908 2.600297 7.026216 7.466702 3.087580 2.492682 6.962158 0.000000 13.995699 8.801707 8.741370 9.427243 7.198083 2.185986 4.213225 5.222616 2.768838 6.647840 2.174885 10.073854 10.728633 1.119642 11.763903 10.492813 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1.093929 2.163860 2.751944 4.925313 4.138881 9.201759 9.112653 7.901452 7.939301 10.497949 10.423869 6.678656 5.628318 11.742431 11.706606 6.545242 13.004912 12.999320 4.360976 5.634203 0.000000 5.117294 4.979927 4.897862 6.177556 5.897945 13.084439 8.096008 7.031667 9.494496 5.605517 10.627459 3.411186 3.975440 12.005229 3.456185 2.184460 5.409837 2.164573 1.094271 4.683695 6.212700 5.920786 7.934891 8.213158 7.474440 7.088028 9.574755 9.811343 5.384005 4.931093 10.502937 10.751908 6.285847 12.276947 12.031521 2.541354 6.035026 2.499586 0.000000 4.945189 5.265439 6.854294 4.697543 5.433689 12.264241 8.080758 7.189954 9.052530 6.409988 10.108239 4.692769 3.448207 11.208669 3.957560 5.929887 2.161861 5.390349 6.215223 3.414316 1.094627 2.179295 8.774632 7.573989 6.640669 7.944235 9.666256 8.591086 7.210080 6.131740 10.666340 9.728835 4.616900 10.849483 11.667694 6.840782 2.496171 6.000656 7.291170 0.000000 15.913783 10.216900 10.155269 10.519863 8.756192 1.024526 5.964615 7.238330 4.674059 8.544214 3.406217 11.743871 12.392926 2.120026 13.575978 12.292083 12.125041 14.057713 13.477960 14.354004 13.014806 14.115339 6.143749 6.109328 7.325353 7.407584 4.880712 4.829733 8.648530 9.417431 3.709310 3.611707 8.963790 2.409276 2.592171 11.929065 11.385034 15.005090 14.022873 12.991017 0.000000 15.400827 9.343816 9.053568 9.757961 8.038949 1.025386 5.209116 6.615448 4.185773 7.768978 2.735649 10.922388 11.732030 2.109435 12.923977 11.345864 11.612625 13.284818 12.570158 13.836203 12.636515 13.724171 5.110890 5.382690 6.947919 6.776159 4.402140 4.709637 7.677489 8.705814 2.538184 3.021628 8.427482 2.990645 2.563962 10.864156 10.874528 14.250047 13.039755 12.724866 1.698072 0.000000 2.878311 6.650924 8.069125 6.506910 6.939609 14.131094 9.615780 8.446000 10.621130 7.546029 11.856406 5.379110 3.948291 12.951044 3.468116 6.219768 3.446472 4.682439 5.914267 2.161120 2.196003 1.093316 10.230111 9.324102 7.947745 8.955157 11.038035 10.205095 8.290502 6.925013 12.357017 11.644350 6.249445 12.628817 13.248325 7.291710 4.350660 4.835558 6.839114 2.512753 14.864133 14.560288 0.000000 0.4695389 0.0765782 0.0740776 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= 251 252 252 252 252 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 16653 NPrTT= 82333 LenC2= 12906 LenP2D= 38885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.32D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 250 250 250 251 251 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1738.04670440252 -1737.46566484240 0.581039560128 -1738.41831174552 -0.952646903129 -1738.73461405004 -0.316302304517 -1738.76123617120 -0.026622121160 -1738.79268175508 -0.031445583875 -1738.79477880133 -0.002097046257 -1738.79521982121 -0.000441019877 -1738.79528554686 -0.000065725648 -1738.79528786630 -0.000002319440 -1738.79520854393 0.000079322372 -1738.79520781171 0.000000732216 -1738.79520909775 -0.000001286045 -1738.79520928400 -0.000000186241 -1738.79520934091 -0.000000056913 -1738.79520934271 -0.000000001797 -1738.79520934290 -0.000000000192 -1738.79520934295 -0.000000000056 -1738.79520934301 -0.000000000059 -1738.79520934 19 1.734501429846e+03 -8.204424195703e+03 2.673623347517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115431. IVT= 254380 IEndB= 254380 NGot= 4160749568 MDV= 3408492818 LenX= 3408492818 LenY= 3408415093 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.04789937e-02 9.79042386e-01 2.29872838e+00 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 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031309846 -0.005593492 0.022612842 -0.028821325 0.066467612 0.096791486 0.077260037 -0.155539413 0.016604632 -0.029171588 0.069503186 -0.164357646 0.030453000 0.025266402 0.021186155 0.012365713 -0.001417768 -0.008654054 0.004100905 0.001488675 0.000215590 0.005852586 -0.003031542 -0.006249410 -0.003972947 -0.002828325 0.000942296 -0.002920988 0.007497501 -0.004402438 -0.003359053 0.008028655 0.004220825 -0.022023302 -0.032196117 0.030681581 0.009492088 0.011094016 -0.013532278 -0.005362030 -0.003270536 -0.002532658 -0.014790552 -0.008252841 0.012486678 0.014037800 -0.002423822 -0.006377278 0.000452925 0.032205563 -0.008181764 0.000935670 -0.025161448 0.011798615 -0.021097220 0.004001327 0.011805069 0.014527128 0.028277699 -0.023196272 0.017658171 -0.004976504 -0.007493186 -0.017882241 0.002067281 0.008975754 -0.000367371 -0.008010100 -0.000265202 -0.003206748 -0.000780036 -0.005943784 -0.001305844 0.008536708 0.000265148 -0.000119296 -0.000415862 0.007722274 0.001725189 0.000045551 0.008853459 0.000363259 0.008466829 -0.000468376 -0.000094308 -0.006871987 -0.003125070 -0.007568091 0.000650723 0.009193242 0.001375614 -0.008280184 0.000569548 0.001926458 0.000845748 -0.006395980 -0.001872145 -0.005710127 -0.003843115 -0.001915004 0.006754961 -0.001627374 -0.006444458 0.001521387 0.016398033 0.007825263 -0.001815965 -0.005340433 0.004723169 -0.007527385 -0.005415767 -0.005993855 0.004779526 0.001151290 -0.001241481 -0.004510878 0.002807792 0.000779140 0.004458046 -0.002955551 0.011317722 0.006905128 -0.003363502 -0.001022548 -0.012126728 -0.003785620 -0.005309598 0.001878536 0.002224449 0.164357646 0.026715923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1738.87845684164 -1738.87848301623 -0.000026174590 -1738.87848058513 0.000002431102 -1738.87848326187 -0.000002676748 -1738.87848332021 -0.000000058335 -1738.87848334162 -0.000000021409 -1738.87848334593 -0.000000004316 -1738.87848334614 -0.000000000208 -1738.87848334625 -0.000000000113 -1738.87848334614 0.000000000116 -1738.87848335 10 1.732086016418e+03 -8.047123229591e+03 2.596774200254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115431. IVT= 254380 IEndB= 254380 NGot= 4160749568 MDV= 3408492818 LenX= 3408492818 LenY= 3408415093 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.722438 -88.309487 -18.769608 -18.768996 -14.037665 -13.964134 -9.990360 -9.970443 -9.963728 -9.959841 -9.944668 -9.944438 -9.941413 -9.940665 -9.940137 -9.939177 -9.932655 -9.912643 -9.907906 -9.888815 -9.887302 -9.882543 -9.201437 -7.900017 -7.027150 -7.013490 -7.013145 -5.919817 -5.918184 -5.917365 -0.983378 -0.887860 -0.843185 -0.840889 -0.805067 -0.789371 -0.773244 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74384 1.22401 0.97479 1.00988 1.09044 0.92610 1.78865 1.80312 1.79565 0.22856 0.22721 0.22808 0.74222 0.92860 0.83046 0.70112 0.96109 0.83724 0.74104 1.22736 0.97807 1.00494 1.13418 0.60859 1.79660 1.79677 1.79704 0.20964 0.20854 0.20881 0.69157 0.70246 0.70228 0.48059 0.34019 0.39216 1.13285 0.85889 0.97984 1.01547 1.19291 0.86049 1.21302 0.47723 0.30454 0.49667 1.13287 0.85889 0.97933 1.01934 1.24500 1.13762 0.88006 0.50228 0.46072 0.30873 1.15966 0.83066 0.84648 0.87507 1.03533 0.91625 1.00277 0.41839 0.19147 0.23678 1.15931 0.83121 0.83216 0.76584 0.94263 0.94759 1.18488 0.20758 0.16503 0.53439 1.17429 0.81425 0.72426 0.61534 0.85133 0.89743 0.91062 0.02921 0.15600 0.17267 1.17432 0.81418 0.72490 0.62768 0.85033 0.89708 0.90186 0.04552 0.16864 0.19374 1.17430 0.81425 0.72315 0.61930 0.86340 0.89516 0.89433 0.05756 0.16090 0.15458 1.17434 0.81422 0.73181 0.65172 0.90334 0.94736 0.77554 0.14895 0.19794 0.03155 1.17431 0.81422 0.72604 0.60544 0.85599 0.89312 0.90559 0.05825 0.15253 0.17535 1.17445 0.81370 0.74064 0.65559 0.79316 0.92815 0.83632 0.05325 0.08433 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0.27854 0.51460 0.31008 0.50366 0.19003 0.50628 0.19790 0.51050 0.22155 0.51347 0.23961 0.51380 0.24319 0.50377 0.22472 0.50295 0.23760 0.51063 0.22577 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl S O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.041060 0.979151 -0.531915 -0.524849 -0.512860 -0.570605 -0.345402 -0.398256 -0.356925 -0.376761 -0.360827 -0.263346 0.435679 -0.389957 0.483751 -0.268735 -0.432292 -0.404406 -0.232370 -0.319120 -0.242527 -0.245637 0.191248 0.234293 0.197149 0.210126 0.181789 0.185436 0.256319 0.221435 0.182145 0.222978 0.301514 0.204964 0.175318 0.306304 0.295816 0.267947 0.246915 0.243012 0.271509 0.259455 0.263596 0.00000 -2.07249508e-01 1.06824794e+00 2.21020329e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5268 2.7152 5.6178 6.2617 -133.2461 -140.6934 -159.0366 0.8151 12.0887 -13.1544 11.0793 3.6319 -14.7112 0.8151 12.0887 -13.1544 251.3639 22.2180 25.3524 -11.0962 -20.1211 82.3086 -0.9158 0.3875 4.0276 31.9425 -14137.6310 -1706.5017 -1391.4233 111.7827 782.7310 117.1150 -170.1172 127.5016 -96.4262 -2716.5597 -3058.3726 -499.2809 -64.1233 64.5262 49.4088 0 -1738.8784833 4.11E-9 6.198E-6 8.2371696,2.7002482,-10.9374178,0.606007,8.9876228,-9.779961 C01 [X(C16H21Cl1N2O2S1)] -0.2072495 1.0682479 2.2102033 @ 0.000014973 -0.000003312 -0.000010021 -0.000020678 0.000007375 -0.000027635 0.000008383 -0.000012757 0.000000085 0.000002106 -0.000006258 0.000008400 0.000016914 0.000010515 0.000016272 0.000003169 -0.000003786 -0.000001121 0.000001312 -0.000005506 -0.000006284 0.000005480 0.000001520 0.000004747 -0.000000394 0.000001161 0.000001898 -0.000007441 0.000003099 -0.000004555 0.000000762 0.000002745 -0.000000921 -0.000001858 0.000000792 0.000002136 0.000007750 -0.000004289 -0.000006583 -0.000004142 0.000002024 -0.000001094 -0.000003767 0.000004339 -0.000000246 0.000000606 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-0.000003987 -0.000001499 0.000001522 319.70139999999975 AuxInfo=1/0/N:9,7,11,8,21,19,18,17,22,16,14,10,15,13,20,12,1,6,5,3,4,2/E:(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:43ClSO1O1NNCCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;s7;s5s8;s9;s2;s12;s6s11;s13;s12;s13;s15;s16s18;s1s15;s17;s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s14;s16;s17;s18;s19;s21;s6;s6;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000005681 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H21ClN2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 319.70139999999975 0 1 AuxInfo=1/0/N:9,7,11,8,21,19,18,17,22,16,14,10,15,13,20,12,1,6,5,3,4,2/E:(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:43ClSO1O1NNCCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;s7;s5s8;s9;s2;s12;s6s11;s13;s12;s13;s15;s16s18;s1s15;s17;s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s14;s16;s17;s18;s19;s21;s6;s6;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20516.inp" -scrdir="/scratch/" chk=000005681-Freq.chk nprocshared=8 mem=31GB #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 000005681 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 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000228 0.000048 0.066269 0.026280 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.086630e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1979.3845058737 278 636 278 90 90 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.70139999999975 AuxInfo=1/0/N:9,7,11,8,21,19,18,17,22,16,14,10,15,13,20,12,1,6,5,3,4,2/E:(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:43ClSO1O1NNCCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;s7;s5s8;s9;s2;s12;s6s11;s13;s12;s13;s15;s16s18;s1s15;s17;s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s14;s16;s17;s18;s19;s21;s6;s6;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.064948 0.000000 8.084843 1.623531 0.000000 7.456843 1.624807 2.845132 0.000000 7.578974 1.836221 2.752656 2.750393 0.000000 15.113213 9.266865 9.155576 9.604855 7.851931 0.000000 10.214153 4.611410 4.670402 5.421352 3.046694 5.058395 0.000000 8.882095 4.159877 4.472845 5.190454 2.466135 6.401792 1.543447 0.000000 11.354558 6.096335 6.209340 6.776699 4.439182 3.871011 1.544924 2.570267 0.000000 7.769821 2.821969 3.158811 4.109472 1.483169 7.646537 2.588384 1.547048 3.962513 0.000000 12.689724 6.912325 6.857804 7.417625 5.435408 2.484404 2.574030 3.951404 1.544763 5.162169 0.000000 5.271578 1.924607 2.834493 2.919252 3.026869 10.817666 5.889247 4.990282 7.332270 3.507092 8.378924 0.000000 4.163315 2.937538 4.174389 3.385322 3.696147 11.517563 6.642893 5.611332 7.967594 4.297450 9.098350 1.433287 0.000000 13.869664 8.386029 8.388376 8.845109 6.828310 1.477331 3.954055 5.145210 2.574958 6.502159 1.542171 9.794756 10.432143 0.000000 2.822780 4.261578 5.275444 4.812245 4.955710 12.713322 7.752352 6.565456 9.038797 5.271580 10.264394 2.450911 1.459724 11.560893 0.000000 5.457181 2.798056 2.956155 4.038990 3.875420 11.341980 6.366952 5.444210 7.837599 3.913067 8.888446 1.388485 2.495401 10.320196 2.857207 0.000000 4.651985 3.279836 4.803910 3.117068 3.762401 11.297156 6.695793 5.775272 7.901615 4.690150 8.975392 2.537352 1.435094 10.241867 2.504315 3.820224 0.000000 3.139631 4.715494 5.326721 5.570358 5.513534 13.165982 8.118074 6.910644 9.452797 5.538926 10.685507 2.796298 2.502632 12.011942 1.433187 2.448688 3.809986 0.000000 4.530618 4.152607 4.370242 5.265726 5.082881 12.548582 7.516925 6.428688 8.924313 4.969826 10.074961 2.422098 2.881279 11.456775 2.463664 1.428511 4.315761 1.394948 0.000000 1.828333 5.402999 6.581411 5.685375 5.924405 13.540002 8.690160 7.455713 9.867458 6.315468 11.133496 3.751832 2.467718 12.350745 1.434529 4.291024 2.824133 2.522832 3.792085 0.000000 4.104104 4.671291 6.196821 4.374541 4.983118 12.242159 7.772311 6.775546 8.852711 5.835825 9.975320 3.793267 2.453938 11.146543 2.863227 4.949059 1.395329 4.296065 5.143759 2.429892 0.000000 2.766324 5.591365 6.985037 5.539010 5.958546 13.344323 8.717352 7.563590 9.801686 6.571599 11.022717 4.285977 2.854983 12.180280 2.481602 5.154467 2.458693 3.801579 4.945216 1.391007 1.428415 0.000000 10.599311 4.713274 4.383196 5.672098 3.451357 5.181099 1.109663 2.175869 2.181409 2.830669 2.808363 6.022791 6.970808 4.242686 8.049565 6.295132 7.201448 8.247465 7.475052 9.114925 8.376107 9.275807 0.000000 10.145463 4.139434 4.345427 4.669314 2.676437 5.186234 1.106200 2.173661 2.186941 2.798841 2.810912 5.649178 6.363888 4.254491 7.604807 6.299892 6.256511 8.101255 7.543813 8.513636 7.352960 8.425759 1.772734 0.000000 8.647917 4.511497 5.156139 5.320293 2.701002 6.574176 2.185361 1.110286 2.784231 2.184892 4.231974 5.222726 5.568480 5.249444 6.507939 5.870572 5.510711 7.037884 6.770128 7.210093 6.341302 7.153504 3.096604 2.558650 0.000000 9.127739 4.961436 5.096952 6.146010 3.406485 6.615604 2.186412 1.109355 2.832565 2.155119 4.266207 5.544485 6.185504 5.297106 6.958858 5.779630 6.507081 7.136312 6.614445 7.858444 7.457631 8.092520 2.516027 3.093914 1.775483 0.000000 11.565964 6.696728 6.710243 7.555374 5.039519 4.168798 2.183959 2.800811 1.110999 4.257343 2.183291 7.748934 8.403839 2.800689 9.351454 8.109650 8.465435 9.648141 9.093911 10.192461 9.394084 10.226403 2.538618 3.102172 3.093708 2.607802 0.000000 11.154305 6.308354 6.688879 6.835896 4.545237 4.167941 2.180508 2.799482 1.110718 4.238520 2.178683 7.465331 7.910135 2.809361 8.974398 8.117343 7.678947 9.527237 9.154783 9.660848 8.495258 9.463557 3.096996 2.543270 2.553290 3.170327 1.777505 0.000000 8.273936 2.870371 2.599216 4.314460 2.092909 7.701718 2.781004 2.182761 4.240939 1.105057 5.254088 3.670261 4.743566 6.667146 5.681592 3.765877 5.327277 5.726955 4.905427 6.873294 6.570739 7.268038 2.571224 3.045999 3.097115 2.547617 4.471113 4.763196 0.000000 6.905725 3.191101 3.658368 4.550167 2.170111 8.556274 3.537653 2.194099 4.759070 1.112546 6.082195 3.216991 3.843724 7.332157 4.573677 3.497461 4.414124 4.758468 4.302460 5.586169 5.445723 5.971625 3.796705 3.846083 2.561884 2.425716 4.889696 4.930871 1.798622 0.000000 13.000202 6.973280 6.657617 7.593719 5.666111 2.721279 2.797687 4.237239 2.179445 5.284649 1.111256 8.468309 9.336046 2.177077 10.487566 8.832990 9.353583 10.781669 10.040901 11.465428 10.448271 11.466249 2.573376 3.124495 4.766132 4.445907 2.541931 3.094963 5.142228 6.235072 0.000000 12.662594 6.639446 6.676027 6.916448 5.266251 2.693822 2.824970 4.260652 2.190422 5.300362 1.106825 8.244653 8.926725 2.163088 10.183676 8.875087 8.679225 10.705084 10.129193 11.024110 9.676136 10.818554 3.157328 2.609386 4.453831 4.816062 3.104332 2.537086 5.431431 6.295162 1.777482 0.000000 7.204723 2.371022 3.630709 2.838673 1.034555 8.120412 3.518796 2.808237 4.701996 2.145488 5.764779 3.233163 3.484963 7.046373 4.750772 4.304761 3.217961 5.540915 5.369317 5.505318 4.284449 5.339003 4.158191 3.089685 2.613310 3.770835 5.340648 4.558456 3.005562 2.530588 6.170485 5.538769 0.000000 13.727984 8.547664 8.754391 8.890560 6.907771 2.101827 4.255050 5.284617 2.821023 6.691393 2.170838 9.907539 10.402372 1.107743 11.528364 10.549250 10.082203 12.090272 11.655655 12.204818 10.877283 11.926071 4.788328 4.451103 5.153522 5.512523 3.152908 2.600296 7.026216 7.466702 3.087579 2.492682 6.962158 0.000000 13.995699 8.801707 8.741369 9.427243 7.198082 2.185986 4.213225 5.222616 2.768837 6.647840 2.174885 10.073854 10.728633 1.119641 11.763902 10.492813 10.642517 12.124189 11.550867 12.566396 11.538219 12.479080 4.413954 4.763464 5.373714 5.136588 2.528872 3.091404 6.783539 7.375408 2.546695 3.083286 7.449381 1.786152 0.000000 6.522543 2.839341 2.374651 4.221174 3.941486 10.952700 6.097375 5.354515 7.600212 3.841100 8.541269 2.152740 3.473088 10.005949 3.952319 1.095317 4.689158 3.449054 2.210367 5.385795 5.911329 6.217508 5.843046 6.069015 5.967601 5.646227 7.848552 8.022519 3.389049 3.629266 8.357012 8.556737 4.597741 10.343903 10.164367 0.000000 5.744377 2.822585 4.425396 2.272537 3.263425 10.554408 6.157407 5.450632 7.353058 4.454132 8.301137 2.792646 2.190552 9.581146 3.492353 4.176070 1.094735 4.687496 4.958184 3.917018 2.165039 3.450619 6.686389 5.573819 5.195743 6.317664 8.029526 7.130414 5.079787 4.442299 8.694411 7.903695 2.691248 9.418440 10.072395 4.858596 0.000000 2.658314 5.808748 6.372400 6.639806 6.552707 14.126816 9.073756 7.804400 10.367132 6.488395 11.644142 3.890204 3.485701 12.937776 2.179031 3.443498 4.679944 1.093929 2.163859 2.751945 4.925314 4.138882 9.201759 9.112653 7.901452 7.939301 10.497949 10.423869 6.678656 5.628318 11.742430 11.706606 6.545242 13.004912 12.999319 4.360976 5.634202 0.000000 5.117294 4.979927 4.897862 6.177556 5.897945 13.084439 8.096008 7.031667 9.494496 5.605517 10.627459 3.411185 3.975440 12.005229 3.456184 2.184460 5.409837 2.164573 1.094271 4.683695 6.212700 5.920786 7.934891 8.213157 7.474439 7.088028 9.574755 9.811343 5.384005 4.931093 10.502937 10.751909 6.285847 12.276946 12.031521 2.541354 6.035025 2.499585 0.000000 4.945189 5.265439 6.854293 4.697542 5.433689 12.264241 8.080758 7.189954 9.052530 6.409988 10.108240 4.692769 3.448207 11.208669 3.957559 5.929886 2.161861 5.390348 6.215223 3.414316 1.094627 2.179295 8.774631 7.573989 6.640669 7.944234 9.666256 8.591086 7.210079 6.131740 10.666340 9.728835 4.616900 10.849483 11.667693 6.840782 2.496171 6.000656 7.291169 0.000000 15.913783 10.216900 10.155269 10.519863 8.756192 1.024527 5.964615 7.238330 4.674060 8.544214 3.406217 11.743872 12.392927 2.120027 13.575978 12.292084 12.125042 14.057713 13.477961 14.354004 13.014806 14.115338 6.143749 6.109329 7.325353 7.407585 4.880712 4.829733 8.648531 9.417431 3.709311 3.611707 8.963791 2.409276 2.592171 11.929065 11.385034 15.005090 14.022873 12.991017 0.000000 15.400827 9.343816 9.053568 9.757960 8.038948 1.025386 5.209116 6.615447 4.185773 7.768977 2.735648 10.922388 11.732030 2.109435 12.923976 11.345864 11.612625 13.284818 12.570158 13.836203 12.636514 13.724170 5.110889 5.382690 6.947919 6.776160 4.402140 4.709637 7.677489 8.705814 2.538184 3.021628 8.427482 2.990645 2.563962 10.864155 10.874527 14.250047 13.039755 12.724866 1.698072 0.000000 2.878310 6.650924 8.069125 6.506910 6.939610 14.131094 9.615780 8.446000 10.621130 7.546029 11.856407 5.379110 3.948291 12.951044 3.468115 6.219768 3.446471 4.682439 5.914267 2.161119 2.196003 1.093316 10.230111 9.324101 7.947745 8.955157 11.038035 10.205095 8.290502 6.925013 12.357016 11.644350 6.249445 12.628816 13.248325 7.291710 4.350660 4.835558 6.839113 2.512753 14.864133 14.560288 0.000000 C16H21ClN2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.70139999999975 AuxInfo=1/0/N:9,7,11,8,21,19,18,17,22,16,14,10,15,13,20,12,1,6,5,3,4,2/E:(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:43ClSO1O1NNCCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;s7;s5s8;s9;s2;s12;s6s11;s13;s12;s13;s15;s16s18;s1s15;s17;s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s14;s16;s17;s18;s19;s21;s6;s6;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4695389 0.0765782 0.0740776 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= 16653 NPrTT= 82333 LenC2= 12906 LenP2D= 38885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.32D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 249 249 249 249 249 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1738.11044022389 -1737.38954743724 0.720892786652 -1738.40204952447 -1.012502087230 -1738.59848548387 -0.196435959395 -1738.80039564335 -0.201910159484 -1738.86507373794 -0.064678094592 -1738.86986379648 -0.004790058537 -1738.87773572821 -0.007871931728 -1738.87837148769 -0.000635759486 -1738.87843311860 -0.000061630906 -1738.87843788148 -0.000004762878 -1738.87843539487 0.000002486607 -1738.87843487488 0.000000519989 -1738.87843586505 -0.000000990173 -1738.87843661461 -0.000000749559 -1738.87843665162 -0.000000037009 -1738.87843665627 -0.000000004645 -1738.87843665653 -0.000000000264 -1738.87843665669 -0.000000000160 -1738.87843665670 -0.000000000009 -1738.87843665672 -0.000000000020 -1738.87843666 21 1.732086264387e+03 -8.047123275725e+03 2.596774068808e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115891. IVT= 254840 IEndB= 254840 NGot= 4160749568 MDV= 3408492358 LenX= 3408492358 LenY= 3408414633 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= 38781 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 4160748856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762873884. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 4.99D+02 1.13D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 1.65D+02 3.19D+00. 129 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 6.88D-01 1.11D-01. 129 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 4.98D-04 2.39D-03. 82 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 7.37D-08 1.97D-05. 12 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 1.02D-11 3.86D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 2.59D-15 8.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 613 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.261 32.122 213.125 24.730 -32.257 197.303 463.427 83.226 464.961 64.046 -120.635 444.668 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2925.100S 2017-04-14T01:53:57.000+02:00 -100.72244 -88.30950 -18.76964 -18.76900 -14.03767 -13.96413 -9.99036 -9.97046 -9.96373 -9.95984 -9.94466 -9.94443 -9.94140 -9.94066 -9.94013 -9.93917 -9.93265 -9.91264 -9.90790 -9.88881 -9.88730 -9.88254 -9.20144 -7.90003 -7.02715 -7.01349 -7.01315 -5.91983 -5.91820 -5.91738 -0.98338 -0.88787 -0.84317 -0.84088 -0.80506 -0.78937 -0.77322 -0.73361 -0.72390 -0.71083 -0.68834 -0.67996 -0.64275 -0.61905 -0.59671 -0.59063 -0.56989 -0.55107 -0.52954 -0.51474 -0.50045 -0.49095 -0.47964 -0.46810 -0.44826 -0.44019 -0.43489 -0.43017 -0.41832 -0.41665 -0.40978 -0.40450 -0.39733 -0.39297 -0.38963 -0.38610 -0.36961 -0.36502 -0.35796 -0.34741 -0.34155 -0.33929 -0.33868 -0.32465 -0.31146 -0.31022 -0.29186 -0.28742 -0.28630 -0.27999 -0.27761 -0.27443 -0.26142 -0.25782 -0.24889 -0.24467 -0.24152 -0.22729 -0.22334 -0.16622 -0.11052 -0.08877 -0.07760 -0.05653 -0.03615 -0.01689 -0.00736 0.00745 0.01796 0.05283 0.06907 0.08188 0.09008 0.09488 0.09724 0.10497 0.10831 0.11069 0.11974 0.12322 0.13048 0.13353 0.13881 0.14333 0.14687 0.14762 0.15568 0.16455 0.17175 0.17956 0.18055 0.18320 0.19302 0.19769 0.20048 0.20826 0.21089 0.21596 0.22035 0.22348 0.22993 0.23380 0.23622 0.24422 0.24882 0.25388 0.26530 0.27702 0.28714 0.29331 0.30219 0.30327 0.30797 0.31024 0.31903 0.32531 0.32799 0.33031 0.33065 0.34353 0.34680 0.34969 0.35455 0.35846 0.36128 0.36659 0.37164 0.37869 0.38767 0.39095 0.39293 0.40253 0.40811 0.41228 0.42485 0.42576 0.44057 0.44114 0.44792 0.45626 0.46863 0.47385 0.48832 0.49451 0.49896 0.51118 0.51835 0.53201 0.53610 0.54035 0.55539 0.55850 0.57822 0.58669 0.58783 0.60451 0.60885 0.62030 0.63625 0.64526 0.66506 0.67211 0.68349 0.69335 0.69775 0.70889 0.72400 0.75379 0.76131 0.77956 0.79272 0.81256 0.81673 0.83565 0.84654 0.85667 0.87625 0.88939 0.90234 0.91664 0.92969 0.94675 0.94906 0.95214 0.96234 0.97269 0.98138 0.98903 0.99813 1.00345 1.01286 1.01607 1.02552 1.03533 1.05119 1.09065 1.11636 1.12263 1.14047 1.14660 1.15925 1.16232 1.17168 1.18445 1.19528 1.20652 1.20872 1.23590 1.26162 1.29029 1.30347 1.35887 1.40913 1.42181 1.43283 1.46978 1.50884 1.57628 5.06796 5.09324 5.15270 5.86089 5.89518 5.91945 7.39887 8.82738 22.22569 22.45410 22.48097 22.53059 22.55353 22.56158 22.58630 22.59963 22.62812 22.63825 22.66385 22.67381 22.68433 22.68936 22.73959 22.76116 31.43118 31.47465 41.43287 41.45504 191.64433 217.73367 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl S O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.041077 0.978771 -0.531810 -0.524800 -0.512737 -0.570602 -0.345382 -0.398167 -0.356859 -0.376830 -0.360794 -0.263052 0.435587 -0.389953 0.483868 -0.269020 -0.432208 -0.404473 -0.232345 -0.319115 -0.242447 -0.245606 0.191238 0.234266 0.197122 0.210091 0.181772 0.185419 0.256343 0.221426 0.182131 0.222954 0.301516 0.204959 0.175311 0.306331 0.295815 0.267945 0.246911 0.242983 0.271506 0.259452 0.263561 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl S O O N N C C C C C C C C C C C C C C C C -0.041077 0.978771 -0.531810 -0.524800 -0.211221 -0.039643 0.080121 0.009046 0.010332 0.100938 0.044291 -0.263052 0.435587 -0.009683 0.483868 0.037311 -0.136393 -0.136527 0.014566 -0.319115 0.000536 0.017955 0.00000 -2.76797725e-01 -1.57744525e+00 -1.87167392e+00 3.00261329e+02 3.21224232e+01 2.13124508e+02 2.47301427e+01 -3.22565169e+01 1.97303010e+02 -22.7559 -10.6026 -5.4381 -0.0024 -0.0015 -0.0006 2.4915 8.8923 14.0025 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.3844 5.5480 13.3230 30.6624 37.4658 59.8887 72.8047 96.1145 102.5394 128.6680 132.4720 142.7781 155.0863 180.6027 187.6503 203.1992 220.2854 225.7155 238.6774 253.1680 263.5709 265.7319 308.6885 332.9589 372.7922 385.7686 403.6180 440.2966 454.3087 465.0977 466.9672 483.0719 511.0876 524.8134 540.7485 567.8291 594.9283 630.8048 687.1535 726.8079 729.4700 745.7176 756.9149 779.8044 806.8354 809.0236 816.0588 819.6998 832.4473 875.7092 913.2862 917.9978 938.5210 946.5393 948.5855 958.8359 987.7964 990.8182 998.7209 1015.6038 1055.2883 1060.1040 1065.4091 1081.6032 1084.8720 1096.1980 1117.8318 1135.2651 1140.9615 1171.8090 1195.1722 1196.3629 1204.4650 1207.1398 1245.7031 1257.2003 1259.1107 1277.4288 1287.7700 1290.2467 1309.3996 1328.0564 1347.7623 1354.1541 1355.2417 1368.7409 1376.5352 1386.5229 1406.9561 1415.3094 1444.2189 1458.1675 1463.8501 1468.6345 1480.6877 1483.9959 1492.8801 1493.6098 1559.7630 1593.2204 1628.3156 1637.2841 2856.8304 2932.0077 2946.8830 2959.3808 2962.4523 2974.6034 2994.1967 3004.8864 3011.7181 3040.7814 3051.9957 3057.5030 3138.7951 3145.8178 3156.9661 3158.5717 3175.1109 3178.8550 3407.7353 3452.2963 3580.2945 1.8767 5.0119 5.5079 4.1612 5.0154 5.6584 3.9050 3.4036 2.1795 2.5030 4.8412 5.2899 4.1642 4.1977 7.6303 3.3338 1.7933 3.3918 4.0352 2.6470 4.9662 4.3171 4.2612 4.7094 10.1202 3.3557 5.8727 9.2550 2.7531 4.3440 3.5716 5.3948 7.3936 2.5877 7.9680 3.6267 1.2914 4.4136 8.1212 1.9097 1.0837 1.6750 1.1567 5.6307 1.5648 4.5035 1.7005 2.3950 2.3999 1.9857 1.5566 1.4254 5.7199 3.7244 1.5160 2.1859 1.4224 1.6311 1.3527 4.0767 2.2507 2.1287 2.9199 1.9554 2.2290 2.8898 2.1426 2.4220 1.6376 1.2351 1.2950 1.3776 1.5135 1.5740 1.2863 1.7070 1.4380 1.0411 1.1867 1.0969 1.3112 1.2239 1.3801 1.4807 1.8916 1.4052 3.4110 1.4737 3.4560 3.4429 2.3054 1.0802 1.0650 1.0864 1.0787 1.0938 1.0912 3.7444 8.0103 5.8447 7.2456 1.0944 1.0715 1.0663 1.0590 1.0655 1.0622 1.0665 1.0932 1.0854 1.0979 1.1003 1.0968 1.0996 1.0894 1.0878 1.0912 1.0937 1.0989 1.0972 1.0759 1.0447 1.0975 0.0004 0.0001 0.0006 0.0023 0.0041 0.0120 0.0122 0.0185 0.0135 0.0244 0.0501 0.0635 0.0590 0.0807 0.1583 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