Gaussian 09 GINC-KIMIK2069 CBGUSER 000029105 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 305.0939999999998 0 1 AuxInfo=1/0/N:14,15,10,12,11,13,16,18,17,19,9,8,6,7,20,21,5,1,2,4,3/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:40ClClONCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s3;s4s8;s6;s7;s6;s7;s4;s4;s10;s11;s12;s13;s1s16s18;s2s17s19;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15913.inp" -scrdir="/scratch/" chk=000029105.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029105 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 35 35 16 14 12 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 34.9688527 34.9688527 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 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 3 3 0 2 0 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 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 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 5 8 9 14 15 6 7 22 10 12 11 13 9 23 24 25 26 16 27 17 28 18 29 19 30 31 32 33 34 35 36 20 37 21 38 20 39 21 40 1.7209 1.7209 1.4211 1.4216 1.4625 1.4625 1.4625 1.5146 1.5165 1.1003 1.3834 1.3835 1.3825 1.3826 1.5204 1.0923 1.0957 1.0974 1.0974 1.3949 1.0858 1.3949 1.0857 1.3949 1.0862 1.3951 1.0857 1.0943 1.0961 1.0971 1.0956 1.0961 1.0958 1.3949 1.087 1.395 1.0869 1.3949 1.0871 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 9 14 3 3 3 6 6 7 5 5 10 5 5 11 3 3 3 9 9 23 4 4 4 8 8 25 6 6 16 7 7 17 6 6 18 7 7 19 4 4 4 31 31 32 4 4 4 34 34 35 10 10 20 11 11 21 12 12 20 13 13 21 1 1 16 2 2 17 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 14 15 15 6 7 22 7 22 22 10 12 12 11 13 13 9 23 24 23 24 24 8 25 26 25 26 26 16 27 27 17 28 28 18 29 29 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 20 37 37 21 38 38 20 39 39 21 40 40 16 18 18 17 19 19 111.5265 110.45 110.4564 110.4611 110.1005 111.7766 106.0256 112.8969 108.7708 106.9436 119.1725 119.1714 121.6561 119.1085 119.0982 121.7933 108.7472 113.4505 110.7311 105.6723 112.5514 105.6326 110.6752 108.8747 111.3799 108.4486 109.6054 107.7624 119.1726 121.5333 119.2932 119.1054 121.6099 119.2838 119.1729 122.4998 118.2927 119.1013 122.0721 118.8239 112.0022 112.5781 110.2729 109.4145 104.6982 107.4871 110.6158 112.2042 110.5927 108.3613 106.5098 108.3529 120.0052 119.1937 120.8011 120.0024 119.1954 120.8021 120.0001 119.2055 120.7928 119.9987 119.2001 120.8011 120.0095 119.9974 119.9932 120.0 120.0011 119.9989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 5 14 14 14 15 15 15 9 9 9 15 15 15 9 9 9 14 14 14 3 3 7 7 22 22 3 3 6 6 22 22 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 3 3 3 23 23 23 24 24 24 6 6 27 27 7 7 28 28 6 6 29 29 7 7 30 30 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 6 7 22 9 23 24 8 25 26 8 25 26 31 32 33 31 32 33 34 35 36 34 35 36 10 12 10 12 10 12 11 13 11 13 11 13 16 27 16 27 18 29 18 29 17 28 17 28 19 30 19 30 4 25 26 4 25 26 4 25 26 20 37 20 37 21 38 21 38 20 39 20 39 21 40 21 40 1 18 1 18 2 19 2 19 1 16 1 16 2 17 2 17 59.9969 -173.6794 -57.495 179.997 -62.7332 55.8377 -58.2369 -177.3461 63.9634 179.2638 60.1545 -58.5359 72.9626 -50.8368 -170.8708 -164.5408 71.6598 -48.3742 -176.7218 62.1423 -58.9667 60.7854 -60.3505 178.5405 -150.0411 29.9919 84.2686 -95.6984 -34.2647 145.7683 149.9498 -30.0001 -85.2679 94.7822 34.3247 -145.6252 -179.9488 0.405 0.0174 -179.6288 179.9531 2.1332 -0.0131 -177.833 -179.9427 -0.292 0.0059 179.6565 179.9507 -0.6451 0.0022 179.4063 -60.7286 58.6378 176.0387 177.1507 -63.4829 53.918 62.3443 -178.2894 -60.8885 -0.0157 -179.933 179.6386 -0.2787 -0.0186 179.9194 -179.6775 0.2605 0.0071 -179.5448 177.919 -1.6329 0.0026 179.8742 -179.4211 0.4505 179.9871 0.0101 -0.097 179.926 179.9876 0.0235 0.0505 -179.9136 -179.9827 -0.0057 -0.4381 179.5389 -179.9795 -0.0154 0.151 -179.8849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 240 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 40 40 40 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= 14878 NPrTT= 73649 LenC2= 12588 LenP2D= 39181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.94D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00209 0.00304 0.00599 0.00677 0.00835 0.00905 0.01422 0.01649 0.01758 0.02074 0.02146 0.02156 0.02156 0.02158 0.02159 0.02161 0.02174 0.02177 0.02190 0.02203 0.02241 0.02261 0.02282 0.02329 0.02354 0.02773 0.04547 0.05417 0.05694 0.06004 0.06219 0.06993 0.07050 0.07140 0.07494 0.07618 0.08991 0.09573 0.11174 0.12682 0.13363 0.14757 0.15341 0.15946 0.15975 0.15982 0.15992 0.16000 0.16001 0.16007 0.16018 0.16040 0.16052 0.16161 0.16943 0.17905 0.18351 0.18916 0.20524 0.21190 0.21970 0.21988 0.22712 0.22929 0.23037 0.23863 0.24698 0.24885 0.25040 0.25813 0.26511 0.27343 0.29389 0.30489 0.31360 0.33074 0.33485 0.33715 0.33756 0.33938 0.34032 0.34113 0.34147 0.34178 0.34247 0.34370 0.34616 0.34915 0.35107 0.35153 0.35165 0.35178 0.35284 0.35306 0.35398 0.35933 0.36555 0.37779 0.38099 0.40785 0.42467 0.42626 0.43030 0.43630 0.46092 0.46369 0.46493 0.46647 0.46749 0.47831 0.48376 0.48508 0.50257 RFO step: Lambda=-3.65339642D-08. 1 2 3 0.00197399 0.00000187 0.00000000 0.00000089 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 3.44872 3.45384 2.78491 2.77427 2.79525 2.78743 2.78944 2.88797 2.89559 2.11020 2.67247 2.68087 2.67686 2.67791 2.89596 2.09981 2.10172 2.08921 2.12135 2.67385 2.07308 2.67023 2.07032 2.66499 2.06974 2.66957 2.06693 2.08626 2.11903 2.08709 2.08815 2.11786 2.08678 2.65837 2.06683 2.65943 2.06685 2.66567 2.06724 2.66023 2.06732 1.98647 1.97727 1.96564 1.95567 1.94213 1.85792 1.89340 1.99574 1.88492 1.88697 2.11263 2.09396 2.07637 2.11094 2.09113 2.07969 1.87908 1.92214 1.91539 1.91320 1.94876 1.88553 1.98915 1.89035 1.95208 1.87206 1.88730 1.86751 2.11316 2.09188 2.07814 2.10938 2.09660 2.07717 2.10967 2.08081 2.09268 2.10590 2.07265 2.10457 1.92840 1.97543 1.91242 1.88306 1.87634 1.88506 1.91165 1.98391 1.91469 1.87988 1.88421 1.88670 2.06768 2.11226 2.10324 2.07078 2.10890 2.10350 2.07160 2.11083 2.10075 2.07412 2.10719 2.10188 2.07819 2.07713 2.12786 2.07698 2.07972 2.12648 1.25070 -2.84751 -0.82051 2.99070 -1.20729 0.86628 -1.31080 2.89046 0.83664 2.73004 0.64811 -1.40570 0.99533 -1.11857 3.05959 -3.04038 1.12891 -0.97612 -3.05281 1.12686 -0.98762 0.97681 -1.12671 3.04200 -2.15020 0.96861 2.02726 -1.13712 -0.07391 3.04490 -2.75890 0.44050 -0.60706 2.59234 1.49297 -1.59082 3.12714 -0.01445 0.00811 -3.13348 -3.12331 0.01167 -0.00403 3.13095 -3.08462 0.06548 -0.00046 -3.13355 3.09069 -0.06283 0.00587 3.13553 -1.26383 0.82843 2.83702 2.92847 -1.26245 0.74613 0.83970 2.93196 -1.34264 -0.00614 3.13955 3.13545 -0.00204 -0.00310 -3.13987 3.13008 -0.00669 -0.00185 3.14092 -3.13679 0.00599 -0.00754 3.13646 -3.13699 0.00701 -3.13925 0.00004 -0.00174 3.13755 -3.13821 0.00136 -0.00142 3.13815 -3.13999 0.00390 0.00043 -3.13886 -3.13971 0.00391 -0.00052 -3.14009 0.00001 0.00001 0.00004 -0.00003 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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 -0.00002 -0.00003 -0.00002 -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 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -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 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00007 0.00004 0.00008 0.00002 0.00000 -0.00005 -0.00002 -0.00004 0.00000 -0.00002 -0.00003 0.00001 0.00003 0.00002 -0.00004 -0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00008 0.00004 0.00009 0.00001 0.00005 0.00005 0.00004 -0.00008 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00004 -0.00003 0.00002 0.00006 -0.00010 0.00001 -0.00008 0.00011 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0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00004 -0.00147 -0.00159 -0.00154 0.00052 0.00053 0.00063 -0.00021 -0.00031 -0.00029 -0.00008 -0.00018 -0.00016 0.00005 0.00012 0.00009 -0.00007 -0.00001 -0.00003 0.00034 0.00037 0.00028 0.00052 0.00055 0.00046 -0.00085 -0.00066 -0.00069 -0.00049 -0.00088 -0.00068 0.00020 0.00034 0.00017 0.00031 0.00031 0.00045 0.00019 0.00015 0.00000 -0.00004 -0.00014 -0.00018 0.00005 0.00000 0.00012 0.00002 -0.00002 -0.00011 -0.00011 -0.00010 0.00003 0.00004 0.00013 0.00013 0.00021 0.00011 0.00011 0.00019 0.00017 0.00017 0.00024 -0.00004 -0.00009 0.00000 -0.00005 0.00001 -0.00010 0.00011 0.00000 -0.00005 0.00000 -0.00001 0.00005 -0.00004 -0.00005 -0.00005 -0.00006 0.00001 0.00004 0.00006 0.00008 -0.00012 -0.00003 -0.00001 0.00008 0.00003 0.00001 -0.00002 -0.00004 0.00013 0.00004 0.00014 0.00005 -0.00005 -0.00005 0.00015 -0.00008 0.00013 -0.00007 -0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00004 0.00002 -0.00003 -0.00003 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00005 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00008 0.00008 -0.00001 0.00013 -0.00008 -0.00006 -0.00015 0.00003 0.00012 -0.00007 0.00007 0.00001 -0.00009 0.00009 0.00000 0.00005 -0.00002 0.00011 0.00005 -0.00024 0.00004 -0.00013 0.00007 -0.00004 0.00013 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00002 -0.00002 0.00005 -0.00003 -0.00002 0.00004 0.00005 0.00003 0.00002 -0.00011 -0.00001 0.00001 -0.00001 0.00003 -0.00003 -0.00004 -0.00003 0.00009 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00004 0.00004 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00003 -0.00168 -0.00183 -0.00176 0.00086 0.00094 0.00105 -0.00071 -0.00084 -0.00083 -0.00070 -0.00084 -0.00082 -0.00034 -0.00026 -0.00031 -0.00029 -0.00022 -0.00026 0.00031 0.00036 0.00025 0.00035 0.00040 0.00029 -0.00169 -0.00143 -0.00158 -0.00132 -0.00166 -0.00140 -0.00007 -0.00009 -0.00005 -0.00008 -0.00002 -0.00004 0.00022 0.00022 -0.00003 -0.00004 -0.00018 -0.00020 0.00007 0.00006 0.00001 0.00003 0.00003 0.00005 -0.00004 -0.00009 -0.00006 -0.00011 -0.00025 -0.00015 -0.00012 -0.00029 -0.00018 -0.00015 -0.00022 -0.00012 -0.00009 -0.00003 -0.00006 -0.00003 -0.00006 0.00005 -0.00001 0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00001 0.00001 -0.00004 0.00006 0.00001 0.00007 0.00006 0.00010 0.00009 -0.00014 -0.00010 -0.00008 -0.00004 -0.00003 -0.00002 -0.00004 -0.00004 0.00011 0.00007 0.00016 0.00012 3.44867 3.45379 2.78505 2.77419 2.79537 2.78737 2.78943 2.88795 2.89560 2.11017 2.67248 2.68087 2.67687 2.67792 2.89600 2.09982 2.10169 2.08918 2.12132 2.67384 2.07309 2.67023 2.07031 2.66498 2.06973 2.66955 2.06691 2.08627 2.11908 2.08709 2.08817 2.11783 2.08675 2.65838 2.06683 2.65943 2.06685 2.66567 2.06724 2.66025 2.06733 1.98647 1.97719 1.96573 1.95567 1.94226 1.85784 1.89335 1.99559 1.88495 1.88709 2.11256 2.09403 2.07638 2.11085 2.09122 2.07969 1.87914 1.92212 1.91550 1.91325 1.94852 1.88557 1.98902 1.89042 1.95204 1.87219 1.88731 1.86748 2.11316 2.09189 2.07814 2.10939 2.09657 2.07719 2.10965 2.08079 2.09273 2.10587 2.07264 2.10462 1.92845 1.97547 1.91243 1.88295 1.87633 1.88507 1.91163 1.98394 1.91466 1.87984 1.88418 1.88679 2.06769 2.11222 2.10327 2.07078 2.10889 2.10350 2.07163 2.11084 2.10072 2.07416 2.10718 2.10184 2.07821 2.07714 2.12784 2.07701 2.07972 2.12645 1.24902 -2.84934 -0.82227 2.99156 -1.20635 0.86733 -1.31151 2.88961 0.83582 2.72933 0.64727 -1.40653 0.99500 -1.11883 3.05929 -3.04067 1.12869 -0.97638 -3.05250 1.12722 -0.98737 0.97716 -1.12631 3.04229 -2.15189 0.96718 2.02568 -1.13844 -0.07557 3.04350 -2.75897 0.44041 -0.60711 2.59226 1.49295 -1.59086 3.12737 -0.01423 0.00808 -3.13352 -3.12349 0.01147 -0.00395 3.13101 -3.08461 0.06551 -0.00043 -3.13349 3.09065 -0.06292 0.00580 3.13542 -1.26408 0.82828 2.83690 2.92819 -1.26263 0.74598 0.83948 2.93184 -1.34273 -0.00617 3.13949 3.13542 -0.00210 -0.00306 -3.13989 3.13010 -0.00673 -0.00190 3.14089 -3.13681 0.00597 -0.00753 3.13642 -3.13693 0.00702 -3.13919 0.00010 -0.00164 3.13765 -3.13835 0.00126 -0.00150 3.13811 -3.14002 0.00388 0.00039 -3.13890 -3.13960 0.00398 -0.00036 -3.13997 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.008617 0.001974 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.204519e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 5 8 9 14 15 6 7 22 10 12 11 13 9 23 24 25 26 16 27 17 28 18 29 19 30 31 32 33 34 35 36 20 37 21 38 20 39 21 40 1.825 1.8277 1.4737 1.4681 1.4792 1.475 1.4761 1.5282 1.5323 1.1167 1.4142 1.4187 1.4165 1.4171 1.5325 1.1112 1.1122 1.1056 1.1226 1.4149 1.097 1.413 1.0956 1.4103 1.0953 1.4127 1.0938 1.104 1.1213 1.1044 1.105 1.1207 1.1043 1.4068 1.0937 1.4073 1.0937 1.4106 1.0939 1.4077 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 9 9 14 3 3 3 6 6 7 5 5 10 5 5 11 3 3 3 9 9 23 4 4 4 8 8 25 6 6 16 7 7 17 6 6 18 7 7 19 4 4 4 31 31 32 4 4 4 34 34 35 10 10 20 11 11 21 12 12 20 13 13 21 1 1 16 2 2 17 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 14 15 15 6 7 22 7 22 22 10 12 12 11 13 13 9 23 24 23 24 24 8 25 26 25 26 26 16 27 27 17 28 28 18 29 29 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 20 37 37 21 38 38 20 39 39 21 40 40 16 18 18 17 19 19 113.8163 113.2891 112.6231 112.0518 111.2757 106.451 108.484 114.3473 107.998 108.1153 121.045 119.9751 118.9673 120.9482 119.8129 119.1573 107.6635 110.1306 109.7438 109.6184 111.6558 108.0327 113.97 108.3091 111.8459 107.2611 108.1344 107.0004 121.0753 119.8561 119.0686 120.8587 120.1263 119.0133 120.8752 119.2218 119.902 120.659 118.7542 120.5832 110.4889 113.184 109.5733 107.8913 107.5062 108.0062 109.5292 113.6696 109.7038 107.7092 107.9574 108.1002 118.4693 121.0233 120.507 118.6469 120.8311 120.5214 118.694 120.9417 120.3643 118.8383 120.7329 120.4287 119.0717 119.0109 121.9173 119.0022 119.1592 121.8385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 5 14 14 14 15 15 15 9 9 9 15 15 15 9 9 9 14 14 14 3 3 7 7 22 22 3 3 6 6 22 22 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 3 3 3 23 23 23 24 24 24 6 6 27 27 7 7 28 28 6 6 29 29 7 7 30 30 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 6 7 22 9 23 24 8 25 26 8 25 26 31 32 33 31 32 33 34 35 36 34 35 36 10 12 10 12 10 12 11 13 11 13 11 13 16 27 16 27 18 29 18 29 17 28 17 28 19 30 19 30 4 25 26 4 25 26 4 25 26 20 37 20 37 21 38 21 38 20 39 20 39 21 40 21 40 1 18 1 18 2 19 2 19 1 16 1 16 2 17 2 71.6599 -163.1504 -47.0117 171.3544 -69.1723 49.6342 -75.1035 165.6109 47.9361 156.4195 37.1339 -80.541 57.0285 -64.0893 175.3017 -174.2007 64.6815 -55.9274 -174.9133 64.5643 -56.5865 55.9668 -64.5556 174.2936 -123.1975 55.497 116.1533 -65.1521 -4.2348 174.4598 -158.0732 25.2388 -34.7818 148.5302 85.541 -91.147 179.1722 -0.8279 0.4647 -179.5354 -178.9524 0.6686 -0.2307 179.3902 -176.7357 3.7517 -0.0263 -179.5389 177.0835 -3.5997 0.3361 179.6529 -72.4121 47.4658 162.5491 167.7891 -72.333 42.7503 48.1113 167.9892 -76.9275 -0.352 179.883 179.6481 -0.1168 -0.1777 -179.9016 179.3402 -0.3836 -0.1063 179.9613 -179.7246 0.3429 -0.432 179.706 -179.7363 0.4018 -179.8658 0.0024 -0.0996 179.7686 -179.806 0.0782 -0.0813 179.8029 -179.9082 0.2235 0.0246 -179.8436 -179.8921 0.2239 -0.0297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.0939999999998 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0.75155 0.52908 0.92048 0.80744 0.92044 0.05779 0.22887 0.20750 1.17431 0.81398 0.75111 0.52705 0.79502 0.93743 0.91495 0.22634 0.07930 0.15054 1.17433 0.81396 0.75237 0.54328 0.93297 0.79143 0.91718 0.10135 0.18343 0.16933 1.17424 0.81431 0.73445 0.68636 0.94343 0.94741 0.81259 0.22041 0.23673 0.09381 1.17426 0.81429 0.73679 0.66999 0.87985 0.90425 0.91457 0.15809 0.18706 0.19054 1.17435 0.81404 0.75238 0.50639 0.79533 0.94129 0.89768 0.19059 0.09157 0.03597 1.17434 0.81403 0.75156 0.50467 0.93498 0.80050 0.89949 0.11715 0.17084 0.04714 1.17434 0.81403 0.75156 0.51461 0.79954 0.92117 0.91384 0.21817 -0.03836 0.14133 1.17435 0.81402 0.75244 0.50648 0.91088 0.80619 0.91604 -0.04544 0.22272 0.14103 1.17436 0.81399 0.75194 0.62502 0.85739 0.80694 0.94149 0.21920 -0.06124 0.06217 1.17436 0.81398 0.75224 0.61638 0.81390 0.84891 0.94262 -0.04367 0.20236 0.06090 0.52204 0.27484 0.52235 0.24380 0.52338 0.26066 0.51781 0.24940 0.51872 0.30394 0.52025 0.24175 0.52060 0.24601 0.51659 0.20175 0.51531 0.21793 0.51910 0.23282 0.51822 0.29115 0.51630 0.25772 0.51692 0.25158 0.51858 0.29533 0.51728 0.25499 0.51645 0.23121 0.51666 0.23170 0.51660 0.22961 0.51646 0.23135 2.9584 -0.1636 1.6265 3.3800 -139.8825 -150.6992 -125.9570 -8.5501 -4.9750 2.9413 -1.0363 -11.8530 12.8893 -8.5501 -4.9750 2.9413 129.2046 -101.0468 17.3845 29.4494 -21.1508 18.5488 10.5683 -12.6385 18.8591 -11.8905 -6664.6753 -6471.5961 -756.1898 -388.2134 -136.7138 -374.5830 99.6792 -78.6491 61.7185 -2132.5122 -1161.1685 -1116.5373 8.8752 -18.5692 -63.1053 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 0 305.0939999999998 AuxInfo=1/0/N:14,15,10,12,11,13,16,18,17,19,9,8,6,7,20,21,5,1,2,4,3/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:40ClClONCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s3;s4s8;s6;s7;s6;s7;s4;s4;s10;s11;s12;s13;s1s16s18;s2s17s19;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.476668 0.000000 6.826358 6.750348 0.000000 9.406494 8.589471 3.048207 0.000000 6.168666 6.173008 1.473709 4.329565 0.000000 4.640591 6.974329 2.478268 5.390878 1.528249 0.000000 6.950919 4.642036 2.408047 5.039355 1.532281 2.571817 0.000000 6.940877 8.161109 1.468080 2.525524 2.464622 3.081911 3.740811 0.000000 8.114278 8.807705 2.422610 1.479181 3.772827 4.479471 4.778337 1.532475 0.000000 4.107108 7.897585 3.601811 6.230075 2.562168 1.414209 3.640871 3.797377 5.295338 0.000000 6.725541 4.108954 3.719068 6.450728 2.566496 2.998773 1.416534 4.988122 6.131059 3.793050 0.000000 4.106548 7.158214 3.027700 5.917296 2.552360 1.418653 3.201087 3.724191 4.854281 2.440467 3.492527 0.000000 8.233048 4.111847 2.722161 4.633453 2.552472 3.819622 1.417089 4.088476 4.726651 4.966742 2.443504 4.282568 0.000000 10.038575 9.394131 3.973997 1.475046 4.992887 6.062026 5.811950 3.167022 2.467596 6.637760 7.172321 6.824417 5.502504 0.000000 10.442536 9.079815 4.136817 1.476107 5.517135 6.557223 6.023855 3.800166 2.458995 7.520389 7.434189 6.868831 5.376633 2.447362 0.000000 2.793640 8.862061 4.779056 7.380882 3.867416 2.463282 4.845673 4.871810 6.288751 1.414941 4.788898 2.831789 6.198091 7.816367 8.618358 0.000000 7.833151 2.795559 4.842972 7.341997 3.868075 4.388463 2.461004 6.198206 7.197559 5.175836 1.413026 4.706899 2.831832 8.098427 8.179830 6.093252 0.000000 2.795955 8.202741 4.352202 7.109502 3.855655 2.460639 4.517714 4.807461 5.911466 2.827400 4.550599 1.410253 5.655348 7.970220 8.043839 2.463134 5.695620 0.000000 9.165602 2.798110 4.119355 5.797721 3.857068 4.987067 2.458745 5.493608 6.035699 6.093163 2.827692 5.319602 1.412675 6.654419 6.352224 7.258974 2.460168 6.613710 0.000000 1.824982 8.977763 5.054832 7.744273 4.343711 2.815610 5.175032 5.274841 6.534483 2.424597 5.084018 2.426706 6.459974 8.393389 8.828041 1.406751 6.298530 1.410610 7.458026 0.000000 8.968861 1.827694 4.976502 7.041240 4.345466 5.191740 2.814344 6.383131 7.132756 6.155676 2.425663 5.474050 2.428126 7.851635 7.689027 7.191786 1.407311 6.610448 1.407734 7.367345 0.000000 6.605561 6.571157 2.112403 4.377060 1.116670 2.153391 2.158443 2.616262 3.995024 2.608249 3.033688 3.450110 3.060651 4.708150 5.713466 4.020824 4.290972 4.611966 4.310345 4.812018 4.781783 0.000000 6.056106 8.779187 2.124339 3.459798 2.808350 2.832227 4.228693 1.111171 2.174086 3.365540 5.306182 3.301444 4.822726 4.044916 4.617536 4.193636 6.609552 4.134673 6.223489 4.501749 6.973229 3.052142 0.000000 7.321585 8.349979 2.120225 2.738747 2.652076 3.397142 3.950146 1.112181 2.200765 3.798918 5.139385 4.359131 4.343150 2.853022 4.184816 4.974949 6.356126 5.412275 5.726793 5.649623 6.577623 2.311851 1.799102 0.000000 8.014489 8.614888 2.528277 2.106585 3.973960 4.566898 4.802275 2.139206 1.105562 5.572682 6.123306 4.623945 4.668231 3.390978 2.531907 6.469825 7.115128 5.658086 5.897423 6.483648 6.995241 4.469425 2.555078 3.078189 0.000000 8.250038 9.909853 3.370260 2.164235 4.604147 5.087547 5.760515 2.163222 1.122571 5.707725 7.069005 5.434711 5.817122 2.679667 2.924095 6.556563 8.204760 6.310866 7.145085 6.806828 8.213328 4.731108 2.382967 2.638632 1.791134 0.000000 4.964723 8.056633 3.872120 6.212497 2.771723 2.179021 3.852907 3.919459 5.447713 1.097029 4.038135 3.437467 5.119814 6.389985 7.598468 2.171141 5.384475 3.924404 6.242298 3.417125 6.328693 2.350403 3.658892 3.602529 5.916450 5.836387 0.000000 5.873826 4.963134 4.120248 7.009350 2.779645 2.679074 2.182809 5.217670 6.514920 3.151542 1.095564 3.203770 3.439957 7.660122 8.090756 3.968052 2.167617 4.009314 3.923188 4.315192 3.416013 3.154231 5.333685 5.325418 6.551672 7.346898 3.450731 0.000000 4.970377 6.708113 2.851567 5.629179 2.741733 2.174686 3.067415 3.779955 4.647471 3.430779 3.513914 1.095258 3.852960 6.718346 6.394843 3.927020 4.547190 2.174492 4.810775 3.423121 5.084530 3.809188 3.543403 4.582858 4.205904 5.342271 4.340038 3.529151 0.000000 8.618182 4.980706 2.328855 3.630643 2.731243 4.116335 2.166958 3.537396 3.892818 5.289308 3.428831 4.583605 1.093770 4.569620 4.300223 6.557116 3.925492 5.991938 2.182724 6.825989 3.426726 3.175624 4.416953 3.838016 3.853496 5.007054 5.410880 4.336778 4.093747 0.000000 9.475752 9.173754 3.709094 2.129458 4.458463 5.494695 5.385703 2.845016 2.714866 5.897817 6.666761 6.432495 5.285709 1.104004 3.404698 7.102387 7.666460 7.549856 6.493689 7.823340 7.568839 3.973893 3.692329 2.175418 3.762182 2.948538 5.521243 7.056367 6.485171 4.500827 0.000000 10.360132 10.480665 4.747382 2.176123 5.811444 6.712708 6.766353 3.697783 2.818011 7.192990 8.122515 7.413607 6.535827 1.121344 2.798653 8.260989 9.112906 8.448666 7.722185 8.814520 8.914416 5.534177 4.361029 3.427581 3.726618 2.565887 6.958937 8.538986 7.347933 5.599770 1.799131 0.000000 10.990411 9.353183 4.666707 2.118276 5.614532 6.830786 6.215104 4.096400 3.413404 7.440557 7.557143 7.630767 5.706472 1.104441 2.667544 8.687653 8.339815 8.846064 6.697216 9.300070 7.942845 5.279480 5.054572 3.731541 4.210235 3.727043 7.128707 8.144283 7.465129 4.749263 1.781059 1.800796 0.000000 11.354857 9.041456 4.803644 2.119065 6.077940 7.266826 6.409982 4.595927 3.407526 8.225516 7.801585 7.669668 5.586297 2.667687 1.105003 9.404629 8.416831 8.911285 6.400899 9.688013 7.783755 6.179045 5.516579 4.811450 3.566383 3.904262 8.213078 8.543754 7.179733 4.494000 3.658284 3.117447 2.409027 0.000000 10.797178 10.172031 4.903235 2.182473 6.316113 7.212163 6.970713 4.310720 2.817643 8.098073 8.380870 7.464507 6.421869 2.804712 1.120721 9.102525 9.195014 8.531400 7.438242 9.276309 8.758660 6.496832 4.954449 4.702349 2.887282 2.853364 8.192086 8.969179 7.028817 5.362157 3.830923 2.693816 3.119898 1.797347 0.000000 10.188945 8.599224 3.989923 2.120723 5.408631 6.388490 5.760679 3.951666 2.688046 7.496036 7.132281 6.498593 5.044071 3.398389 1.104275 8.544206 7.802012 7.668930 5.936276 8.596777 7.263087 5.810592 4.699547 4.564877 2.297506 3.316341 7.715099 7.829936 5.876974 4.002849 4.229629 3.820038 3.655202 1.786861 1.801228 0.000000 2.922564 9.667940 5.697581 8.146451 4.750082 3.457261 5.739988 5.646727 7.075598 2.189397 5.606418 3.925474 7.109189 8.431792 9.439793 1.093722 6.875544 3.451094 8.154474 2.176532 8.031288 4.709179 4.948757 5.597204 7.354912 7.246969 2.511722 4.712005 5.020711 7.473995 7.637958 8.818064 9.303099 10.211669 9.884208 9.446865 0.000000 7.955642 2.923541 5.829555 8.411679 4.750112 5.041823 3.454785 7.152025 8.217393 5.655865 2.185641 5.289763 3.925535 9.140932 9.267871 6.405317 1.093731 6.081728 3.448279 6.577904 2.177197 5.123765 7.479514 7.285402 8.129721 9.198101 5.869467 2.505015 5.221632 5.019213 8.662050 10.147331 9.389368 9.510248 10.275721 8.879849 7.101161 0.000000 2.922350 8.581526 5.060970 7.712064 4.735705 3.455676 5.249105 5.551452 6.479239 3.921288 5.246113 2.184477 6.262660 8.685596 8.501313 3.449703 6.246535 1.093935 7.122719 2.178667 7.097114 5.586671 4.862938 6.275502 6.062732 6.854110 5.018267 4.774349 2.518754 6.586618 8.364411 9.129743 9.566383 9.401923 8.943262 8.015650 4.347629 6.580923 0.000000 10.165598 2.926063 4.747811 5.909701 4.735505 5.945719 3.452863 6.051179 6.354876 7.090009 3.921638 6.233464 2.184489 6.777527 6.244267 8.279351 3.447807 7.548426 1.093980 8.454252 2.176799 5.153267 6.871245 6.297521 6.174371 7.476276 7.216926 5.017101 5.625344 2.528245 6.760536 7.850067 6.673342 6.138849 7.347762 5.795503 9.187353 4.346241 8.002056 0.000000 0.2038208 0.1543552 0.0935923 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= 245 245 245 246 246 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 73649 LenC2= 12446 LenP2D= 38469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.69D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 244 244 245 245 245 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1707.61825063996 -1707.70674849881 -0.088497858856 -1707.95001523967 -0.243266740856 -1707.94948234691 0.000532892763 -1708.00239083069 -0.052908483778 -1708.00343840078 -0.001047570095 -1708.00350875252 -0.000070351738 -1708.00352639163 -0.000017639110 -1708.00365875967 -0.000132368041 -1708.00366213579 -0.000003376124 -1708.00366039989 0.000001735898 -1708.00366302567 -0.000002625780 -1708.00366306182 -0.000000036141 -1708.00366306234 -0.000000000520 -1708.00366306247 -0.000000000138 -1708.00366306248 -0.000000000005 -1708.00366306 16 1.703016005928e+03 -7.698257394384e+03 2.448030355816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16393673e+00 -6.43843685e-02 6.39898349e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 17 8 7 6 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 0.006810148 0.045198190 -0.009246452 -0.043547708 -0.014337000 -0.009417261 -0.007334743 -0.017466913 -0.023163280 0.000847134 -0.006722312 -0.000657764 -0.007288796 0.004973927 0.015659246 -0.010346622 -0.026815600 0.008728146 0.038722978 0.006992286 0.001068039 0.026703140 0.000848333 -0.003660631 -0.018425277 -0.005413074 0.000079989 -0.000572702 0.011964138 0.005906541 -0.011466485 -0.000091214 0.008026902 0.001555873 0.011687438 -0.017292262 -0.006161774 -0.006076634 -0.016513986 -0.010078330 -0.012931261 0.003729505 -0.006795391 -0.005845251 -0.006065824 -0.005169045 0.009705180 0.012113333 -0.009891328 0.003795149 0.011960564 0.005003100 0.001817371 -0.012752978 -0.001266697 -0.005409419 -0.013069654 -0.004365715 -0.028843395 0.006394656 0.028324165 0.009197193 0.006110557 -0.001776908 0.003870237 0.012278111 -0.001813461 0.012485828 -0.002380415 0.000972040 -0.002834575 0.009836233 -0.000555666 0.000760535 -0.005920043 0.014104602 0.007154348 0.004892669 -0.002065887 -0.002672783 0.005490273 0.002095994 0.002186131 0.005648384 0.001038278 -0.007045043 -0.000298632 0.006469179 -0.000719260 0.000114453 -0.003878330 0.005077092 0.001549519 0.012510260 0.005988868 0.007521512 0.001204988 -0.005861417 -0.001802693 -0.001119828 -0.005319015 0.002574548 0.015914994 0.001193449 0.002157092 -0.000699863 0.002973100 -0.005813040 -0.000629250 0.005836369 0.002170010 -0.005656983 -0.000481265 0.002323424 0.002068040 0.003888928 -0.004168876 -0.003438124 -0.002708661 -0.004109911 0.045198190 0.011259900 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1708.03688600852 -1708.03694215708 -0.000056148555 -1708.03694216336 -0.000000006286 -1708.03694239778 -0.000000234423 -1708.03694243390 -0.000000036114 -1708.03694244382 -0.000000009923 -1708.03694244408 -0.000000000261 -1708.03694244408 0.000000000002 -1708.03694244 8 1.701403559552e+03 -7.602319109896e+03 2.401132725259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 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. Fock matrices will be formed incrementally for 20 cycles. (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 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 -100.707522 -100.697967 -18.768231 -13.991733 -9.975834 -9.969461 -9.964458 -9.946970 -9.929775 -9.929031 -9.928420 -9.927863 -9.925631 -9.923564 -9.922641 -9.918651 -9.916911 -9.915833 -9.913757 -9.912145 -9.909207 -9.186537 -9.177000 -7.012269 -7.002676 -6.998613 -6.998226 -6.989086 -6.988746 -0.940877 -0.838058 -0.817268 -0.806190 -0.773879 -0.759524 -0.714449 -0.698494 -0.687485 -0.677252 -0.667897 -0.639037 -0.609975 -0.582402 -0.571901 -0.559325 -0.544894 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41.556242 217.697410 217.711478 137.016898 137.016902 29.117207 22.050272 15.956690 15.957906 15.956578 15.958504 15.954780 15.954197 15.954702 15.954743 15.957811 15.954314 15.954484 15.954704 15.954683 15.954449 15.957837 15.957959 15.954282 21.398080 21.398062 20.479105 20.479152 20.497481 20.497574 20.497446 20.497482 2.432771 1.759475 1.855119 1.872875 2.213407 2.258782 1.912472 1.615044 1.620907 1.777680 1.973268 1.417407 1.856016 1.547145 1.478770 1.503372 1.622485 1.483392 1.438437 1.242818 1.348573 1.297590 1.281127 1.436121 1.438096 1.310436 1.369096 1.293720 1.243636 1.390434 1.367581 1.453358 1.232498 1.308821 1.133584 1.115635 1.414535 1.251171 1.566526 1.457666 1.396930 1.248628 1.355270 1.428171 1.550023 1.775010 1.789073 2.363647 2.095131 2.356993 1.152170 1.214840 1.707490 1.800024 2.000170 1.682081 1.429103 1.550822 1.468949 1.491896 2.651873 2.658627 1.939993 1.298518 1.316549 1.572454 1.338705 1.460759 1.491407 1.325957 1.347642 1.191270 1.207861 1.234194 1.323183 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-0.04500 -0.05215 0.01886 -0.00832 -0.09380 -0.03425 0.00487 -0.12741 0.00866 -0.03183 -0.00990 -0.00024 -0.01711 -0.00741 0.02618 0.00128 0.08804 0.00063 0.02118 -0.00892 -0.05038 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74383 1.22402 0.97457 1.01045 1.08776 0.92794 1.80221 1.78236 1.80296 0.22792 0.22888 0.22727 0.91033 0.66396 0.92629 0.97743 0.57372 0.96209 0.74383 1.22403 0.97453 1.01048 1.08664 0.92862 1.78670 1.79974 1.80116 0.22859 0.22765 0.22797 0.71862 0.88384 0.89729 0.66041 0.90979 0.95695 1.13240 0.85933 0.94393 0.92957 0.95451 1.26137 1.19119 0.17104 0.43831 0.39690 1.15938 0.83098 0.83258 0.71988 1.22575 0.89418 0.89320 0.42506 0.06833 0.03493 1.17440 0.81386 0.73539 0.66667 0.81341 0.85644 0.89546 0.02947 0.09301 0.18944 1.17438 0.81393 0.75479 0.39755 0.77487 0.89992 0.91586 0.23975 -0.15790 -0.29948 1.17439 0.81392 0.75310 0.43513 0.89417 0.89988 0.79222 -0.15490 -0.14575 0.16308 1.17442 0.81412 0.74693 0.60698 0.73588 0.94262 0.90591 0.01298 0.14315 0.14375 1.17434 0.81417 0.73285 0.62920 0.90818 0.79630 0.92764 0.17436 0.02638 0.16972 1.17439 0.81404 0.75186 0.56136 0.76079 0.91421 0.93710 0.24991 0.08930 0.19416 1.17438 0.81401 0.75123 0.56098 0.90818 0.92305 0.78415 0.01467 0.21226 0.24282 1.17439 0.81399 0.75399 0.55320 0.74902 0.92249 0.93888 0.21952 0.06541 0.15020 1.17439 0.81399 0.75310 0.57513 0.94524 0.89759 0.76756 0.14135 0.12847 0.20015 1.17430 0.81435 0.73407 0.68553 0.91110 0.93712 0.82631 0.19902 0.22417 0.11102 1.17431 0.81435 0.73488 0.68203 0.91962 0.88644 0.86525 0.20386 0.17594 0.15581 1.17438 0.81409 0.75238 0.52465 0.77365 0.92474 0.91920 0.23116 0.05918 0.03043 1.17438 0.81408 0.75235 0.52221 0.94131 0.88669 0.79036 0.14287 -0.00059 0.19139 1.17438 0.81408 0.75277 0.53296 0.76990 0.91421 0.93325 0.22946 -0.01125 0.10167 1.17438 0.81407 0.75220 0.52617 0.89830 0.92291 0.79563 -0.08039 0.17136 0.23129 1.17452 0.81398 0.75119 0.65652 0.82299 0.75196 0.95258 0.24823 -0.04452 -0.00870 1.17452 0.81397 0.75121 0.65176 0.79090 0.90570 0.83113 -0.03557 0.01727 0.21135 0.51190 0.28296 0.51328 0.28602 0.51513 0.29964 0.51194 0.26339 0.50899 0.31734 0.51476 0.24355 0.51447 0.23429 0.51199 0.22240 0.50822 0.19423 0.51543 0.26576 0.50803 0.30584 0.51302 0.25934 0.51313 0.26553 0.50895 0.30478 0.51351 0.25534 0.51149 0.23222 0.51187 0.23395 0.51123 0.23213 0.51183 0.23454 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 Cl Cl O N C 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 -0.054007 -0.066836 -0.278541 -0.084273 -0.267546 0.486322 0.374770 -0.226725 -0.353141 -0.447108 -0.385719 -0.341095 -0.396962 -0.617004 -0.612481 -0.203870 -0.215034 -0.211416 -0.205923 -0.118748 -0.112245 0.205149 0.200694 0.185232 0.224664 0.173675 0.241689 0.251241 0.265611 0.297551 0.218810 0.186131 0.227642 0.221336 0.186270 0.231150 0.256296 0.254177 0.256638 0.253629 0.00000 1.45167364e+00 -2.52725709e-01 6.58097948e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6898 -0.6424 1.6727 4.1018 -142.9610 -147.4103 -131.3937 -13.1630 -1.3034 2.0948 -2.3727 -6.8219 9.1947 -13.1630 -1.3034 2.0948 136.4125 -167.5056 22.1366 36.5157 -4.6158 20.2734 33.9863 -0.8501 6.9050 2.0616 -6400.4462 -7803.6895 -698.7366 -472.3229 -378.9618 -313.2772 -126.0765 -306.7090 -175.9150 -2322.8572 -1191.0488 -1280.9256 -77.3399 -87.0405 -70.6539 0 -1708.0369424 9.286E-9 1.506E-5 -1.7640519,-5.0719476,6.8359995,-9.7863555,-0.9690792,1.5573961 C01 [X(C17H19Cl2N1O1)] 1.4516736 -0.2527257 0.6580979 @ 0.000002206 0.000006102 0.000010290 -0.000004139 -0.000001739 -0.000004482 0.000041131 -0.000047919 0.000002659 -0.000002690 -0.000035931 0.000024216 -0.000019550 0.000041159 0.000063627 0.000001256 0.000020970 -0.000008533 -0.000009452 -0.000008177 -0.000037211 -0.000042797 0.000019476 0.000001892 -0.000002345 0.000011228 -0.000021354 -0.000005003 -0.000032367 0.000015835 0.000007231 0.000015697 0.000008289 0.000007082 -0.000004489 -0.000006167 0.000010694 -0.000005378 0.000006281 -0.000022293 0.000016608 -0.000053200 0.000013044 0.000022578 -0.000008950 0.000002178 0.000019730 -0.000001302 -0.000008089 -0.000006559 -0.000014714 -0.000002487 -0.000002270 0.000006915 -0.000006594 0.000004927 0.000001038 -0.000000742 -0.000015530 0.000017140 0.000009175 0.000010909 0.000000969 0.000006927 -0.000007922 -0.000005922 -0.000003694 -0.000002017 -0.000005643 0.000014102 -0.000007096 -0.000012501 0.000012056 0.000002423 0.000003835 0.000004180 0.000002893 0.000002768 -0.000000835 -0.000002535 0.000002712 0.000000300 -0.000008051 0.000003126 0.000001793 0.000004986 0.000005199 -0.000002449 0.000008953 -0.000006057 0.000005745 -0.000008764 0.000003972 0.000011316 0.000002347 0.000003225 -0.000001810 -0.000003506 -0.000000715 -0.000005469 -0.000005273 -0.000014221 -0.000008785 -0.000006073 0.000003778 -0.000000169 -0.000000167 0.000001667 -0.000002807 -0.000010936 0.000009892 0.000000844 0.000000764 0.000002691 0.000002254 0.000007711 0.000009340 -0.000001313 0.000003237 -0.000010384 305.0939999999998 AuxInfo=1/0/N:14,15,10,12,11,13,16,18,17,19,9,8,6,7,20,21,5,1,2,4,3/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:40ClClONCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s3;s4s8;s6;s7;s6;s7;s4;s4;s10;s11;s12;s13;s1s16s18;s2s17s19;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000029105 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H19Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.0939999999998 0 1 AuxInfo=1/0/N:14,15,10,12,11,13,16,18,17,19,9,8,6,7,20,21,5,1,2,4,3/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:40ClClONCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s3;s4s8;s6;s7;s6;s7;s4;s4;s10;s11;s12;s13;s1s16s18;s2s17s19;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15826.inp" -scrdir="/scratch/" chk=000029105-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 000029105 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 35 35 16 14 12 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 34.9688527 34.9688527 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 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 3 3 0 2 0 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 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| 0.000130 0.000041 0.084933 0.026949 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.226735e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1791.7459301422 264 604 264 85 85 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 40 40 40 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 0 305.0939999999998 AuxInfo=1/0/N:14,15,10,12,11,13,16,18,17,19,9,8,6,7,20,21,5,1,2,4,3/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:40ClClONCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s3;s4s8;s6;s7;s6;s7;s4;s4;s10;s11;s12;s13;s1s16s18;s2s17s19;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.476667 0.000000 6.826357 6.750348 0.000000 9.406494 8.589471 3.048207 0.000000 6.168665 6.173008 1.473710 4.329566 0.000000 4.640591 6.974328 2.478267 5.390878 1.528249 0.000000 6.950918 4.642037 2.408047 5.039355 1.532280 2.571816 0.000000 6.940877 8.161108 1.468080 2.525524 2.464622 3.081911 3.740810 0.000000 8.114278 8.807704 2.422609 1.479181 3.772828 4.479471 4.778337 1.532475 0.000000 4.107107 7.897585 3.601811 6.230076 2.562168 1.414209 3.640870 3.797377 5.295337 0.000000 6.725541 4.108954 3.719068 6.450728 2.566495 2.998773 1.416534 4.988121 6.131058 3.793050 0.000000 4.106547 7.158214 3.027700 5.917297 2.552360 1.418653 3.201087 3.724192 4.854281 2.440467 3.492527 0.000000 8.233048 4.111846 2.722161 4.633454 2.552473 3.819621 1.417089 4.088476 4.726651 4.966742 2.443504 4.282569 0.000000 10.038575 9.394131 3.973998 1.475047 4.992888 6.062026 5.811950 3.167023 2.467596 6.637761 7.172321 6.824418 5.502505 0.000000 10.442536 9.079815 4.136817 1.476107 5.517136 6.557224 6.023855 3.800166 2.458995 7.520389 7.434189 6.868832 5.376633 2.447362 0.000000 2.793640 8.862060 4.779056 7.380882 3.867415 2.463282 4.845672 4.871809 6.288750 1.414940 4.788898 2.831789 6.198091 7.816367 8.618358 0.000000 7.833151 2.795558 4.842972 7.341998 3.868074 4.388463 2.461005 6.198206 7.197559 5.175836 1.413026 4.706899 2.831831 8.098428 8.179831 6.093252 0.000000 2.795955 8.202741 4.352202 7.109502 3.855655 2.460639 4.517714 4.807461 5.911466 2.827400 4.550599 1.410253 5.655348 7.970221 8.043840 2.463134 5.695620 0.000000 9.165602 2.798110 4.119355 5.797721 3.857067 4.987066 2.458745 5.493607 6.035699 6.093162 2.827691 5.319602 1.412674 6.654420 6.352224 7.258973 2.460168 6.613709 0.000000 1.824982 8.977762 5.054832 7.744273 4.343711 2.815611 5.175032 5.274841 6.534483 2.424597 5.084018 2.426706 6.459975 8.393390 8.828041 1.406751 6.298530 1.410610 7.458026 0.000000 8.968861 1.827694 4.976502 7.041241 4.345466 5.191739 2.814345 6.383131 7.132756 6.155677 2.425663 5.474050 2.428126 7.851636 7.689028 7.191786 1.407310 6.610448 1.407735 7.367346 0.000000 6.605560 6.571157 2.112403 4.377060 1.116671 2.153391 2.158443 2.616261 3.995023 2.608249 3.033688 3.450110 3.060652 4.708151 5.713467 4.020823 4.290973 4.611966 4.310345 4.812018 4.781784 0.000000 6.056106 8.779186 2.124339 3.459798 2.808350 2.832227 4.228692 1.111171 2.174086 3.365540 5.306182 3.301444 4.822727 4.044916 4.617536 4.193635 6.609552 4.134673 6.223488 4.501749 6.973230 3.052141 0.000000 7.321585 8.349979 2.120226 2.738748 2.652077 3.397142 3.950146 1.112181 2.200765 3.798919 5.139385 4.359132 4.343150 2.853022 4.184816 4.974948 6.356126 5.412275 5.726792 5.649623 6.577624 2.311851 1.799102 0.000000 8.014489 8.614887 2.528277 2.106584 3.973961 4.566898 4.802275 2.139206 1.105562 5.572682 6.123306 4.623946 4.668231 3.390978 2.531907 6.469824 7.115128 5.658087 5.897423 6.483649 6.995241 4.469426 2.555079 3.078189 0.000000 8.250038 9.909852 3.370261 2.164234 4.604147 5.087547 5.760515 2.163223 1.122571 5.707725 7.069005 5.434711 5.817122 2.679667 2.924095 6.556563 8.204760 6.310867 7.145085 6.806828 8.213328 4.731108 2.382968 2.638632 1.791133 0.000000 4.964723 8.056632 3.872120 6.212498 2.771723 2.179022 3.852906 3.919459 5.447713 1.097030 4.038135 3.437468 5.119814 6.389985 7.598468 2.171141 5.384475 3.924404 6.242297 3.417126 6.328694 2.350402 3.658892 3.602530 5.916450 5.836388 0.000000 5.873825 4.963134 4.120247 7.009350 2.779645 2.679073 2.182809 5.217669 6.514919 3.151542 1.095565 3.203770 3.439957 7.660123 8.090756 3.968051 2.167617 4.009314 3.923188 4.315192 3.416013 3.154231 5.333684 5.325418 6.551672 7.346898 3.450730 0.000000 4.970376 6.708113 2.851567 5.629179 2.741733 2.174686 3.067415 3.779955 4.647471 3.430779 3.513914 1.095258 3.852961 6.718346 6.394844 3.927019 4.547190 2.174492 4.810775 3.423120 5.084530 3.809188 3.543403 4.582858 4.205904 5.342271 4.340039 3.529151 0.000000 8.618182 4.980706 2.328856 3.630643 2.731243 4.116335 2.166959 3.537396 3.892818 5.289309 3.428831 4.583606 1.093770 4.569621 4.300223 6.557116 3.925492 5.991939 2.182724 6.825989 3.426726 3.175625 4.416954 3.838016 3.853496 5.007054 5.410880 4.336778 4.093748 0.000000 9.475751 9.173754 3.709094 2.129458 4.458463 5.494695 5.385702 2.845016 2.714865 5.897817 6.666761 6.432496 5.285710 1.104003 3.404698 7.102386 7.666460 7.549856 6.493688 7.823340 7.568840 3.973893 3.692329 2.175418 3.762181 2.948538 5.521243 7.056367 6.485172 4.500827 0.000000 10.360131 10.480665 4.747382 2.176123 5.811444 6.712707 6.766352 3.697783 2.818010 7.192989 8.122514 7.413607 6.535827 1.121343 2.798652 8.260988 9.112906 8.448666 7.722184 8.814520 8.914416 5.534176 4.361028 3.427581 3.726617 2.565887 6.958937 8.538985 7.347933 5.599769 1.799131 0.000000 10.990411 9.353184 4.666708 2.118276 5.614533 6.830786 6.215104 4.096399 3.413404 7.440557 7.557143 7.630768 5.706473 1.104441 2.667544 8.687652 8.339815 8.846065 6.697216 9.300071 7.942846 5.279480 5.054572 3.731541 4.210234 3.727043 7.128707 8.144283 7.465129 4.749263 1.781059 1.800796 0.000000 11.354857 9.041456 4.803645 2.119065 6.077941 7.266826 6.409983 4.595927 3.407527 8.225517 7.801585 7.669669 5.586297 2.667688 1.105003 9.404629 8.416832 8.911285 6.400899 9.688014 7.783756 6.179045 5.516579 4.811450 3.566383 3.904262 8.213078 8.543755 7.179734 4.494001 3.658284 3.117447 2.409028 0.000000 10.797178 10.172032 4.903235 2.182473 6.316113 7.212162 6.970712 4.310720 2.817643 8.098073 8.380870 7.464507 6.421870 2.804712 1.120721 9.102524 9.195014 8.531401 7.438242 9.276309 8.758660 6.496832 4.954449 4.702349 2.887282 2.853364 8.192086 8.969179 7.028817 5.362157 3.830923 2.693815 3.119897 1.797348 0.000000 10.188944 8.599224 3.989923 2.120723 5.408631 6.388490 5.760679 3.951666 2.688046 7.496036 7.132280 6.498593 5.044072 3.398390 1.104276 8.544205 7.802012 7.668930 5.936276 8.596777 7.263088 5.810593 4.699547 4.564877 2.297505 3.316341 7.715100 7.829936 5.876975 4.002849 4.229629 3.820037 3.655202 1.786861 1.801229 0.000000 2.922563 9.667939 5.697581 8.146452 4.750082 3.457262 5.739987 5.646727 7.075598 2.189397 5.606419 3.925474 7.109189 8.431793 9.439793 1.093722 6.875544 3.451094 8.154473 2.176531 8.031288 4.709179 4.948757 5.597204 7.354913 7.246969 2.511723 4.712005 5.020711 7.473996 7.637958 8.818064 9.303099 10.211670 9.884208 9.446865 0.000000 7.955641 2.923541 5.829554 8.411679 4.750111 5.041822 3.454785 7.152024 8.217393 5.655864 2.185641 5.289763 3.925535 9.140932 9.267871 6.405317 1.093731 6.081728 3.448279 6.577904 2.177197 5.123765 7.479513 7.285401 8.129721 9.198101 5.869466 2.505015 5.221632 5.019213 8.662050 10.147330 9.389368 9.510248 10.275721 8.879849 7.101161 0.000000 2.922351 8.581525 5.060969 7.712063 4.735705 3.455675 5.249105 5.551453 6.479239 3.921287 5.246112 2.184476 6.262659 8.685596 8.501313 3.449703 6.246535 1.093935 7.122718 2.178668 7.097113 5.586670 4.862938 6.275502 6.062733 6.854110 5.018268 4.774348 2.518753 6.586618 8.364411 9.129743 9.566383 9.401923 8.943262 8.015649 4.347629 6.580923 0.000000 10.165598 2.926063 4.747811 5.909701 4.735505 5.945718 3.452864 6.051179 6.354875 7.090009 3.921639 6.233465 2.184489 6.777527 6.244267 8.279351 3.447807 7.548427 1.093980 8.454252 2.176800 5.153268 6.871245 6.297521 6.174371 7.476276 7.216926 5.017102 5.625345 2.528245 6.760536 7.850066 6.673342 6.138848 7.347762 5.795503 9.187353 4.346241 8.002055 0.000000 C17H19Cl2NO 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 0 305.0939999999998 AuxInfo=1/0/N:14,15,10,12,11,13,16,18,17,19,9,8,6,7,20,21,5,1,2,4,3/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:40ClClONCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s3;s4s8;s6;s7;s6;s7;s4;s4;s10;s11;s12;s13;s1s16s18;s2s17s19;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2038208 0.1543552 0.0935923 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= 14878 NPrTT= 73649 LenC2= 12446 LenP2D= 38469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.69D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 241 242 242 242 242 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1707.70069164491 -1707.77129956526 -0.070607920349 -1707.98660419112 -0.215304625855 -1707.98795619996 -0.001352008842 -1708.03543884188 -0.047482641924 -1708.03676560162 -0.001326759740 -1708.03686709427 -0.000101492647 -1708.03689219617 -0.000025101906 -1708.03693998723 -0.000047791052 -1708.03694313574 -0.000003148517 -1708.03694161099 0.000001524755 -1708.03694426792 -0.000002656928 -1708.03694430221 -0.000000034290 -1708.03694430297 -0.000000000765 -1708.03694430316 -0.000000000191 -1708.03694430319 -0.000000000030 -1708.03694430 16 1.701403619866e+03 -7.602319300706e+03 2.401132806394e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231322 IEndB= 231322 NGot= 402653184 MDV= 402508463 LenX= 402508463 LenY= 402438326 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652516 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 4.45D+02 7.34D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 8.12D+01 1.86D+00. 120 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 6.45D-01 1.19D-01. 120 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 6.37D-04 3.64D-03. 82 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 1.48D-07 2.98D-05. 12 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 2.59D-11 3.68D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 3.87D-15 6.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 577 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.518 -3.255 209.257 -10.861 5.322 152.421 465.167 3.006 333.009 -33.875 13.174 294.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5035S Wed May 3 12:34:23 2017 -100.70752 -100.69797 -18.76824 -13.99171 -9.97583 -9.96946 -9.96446 -9.94697 -9.92978 -9.92904 -9.92842 -9.92787 -9.92563 -9.92357 -9.92264 -9.91865 -9.91691 -9.91583 -9.91376 -9.91214 -9.90921 -9.18654 -9.17700 -7.01227 -7.00268 -6.99861 -6.99822 -6.98908 -6.98874 -0.94088 -0.83805 -0.81727 -0.80619 -0.77388 -0.75952 -0.71445 -0.69849 -0.68748 -0.67725 -0.66790 -0.63903 -0.60998 -0.58240 -0.57190 -0.55932 -0.54489 -0.52394 -0.51955 -0.47722 -0.46332 -0.45724 -0.43947 -0.43220 -0.42183 -0.41693 -0.41486 -0.40767 -0.40247 -0.39528 -0.39389 -0.38606 -0.38266 -0.37167 -0.35665 -0.34897 -0.34734 -0.34491 -0.33506 -0.33079 -0.32736 -0.32609 -0.31635 -0.31389 -0.31209 -0.29282 -0.28269 -0.27335 -0.27185 -0.26396 -0.24824 -0.23566 -0.22984 -0.21677 -0.21164 -0.16129 -0.06123 -0.05836 -0.04660 -0.04353 -0.01934 -0.01015 0.05528 0.07031 0.07353 0.08366 0.08881 0.09241 0.10021 0.10502 0.10650 0.11124 0.11888 0.13041 0.13480 0.14291 0.14348 0.14578 0.15029 0.15244 0.16048 0.16189 0.16348 0.16503 0.17098 0.17593 0.18940 0.19070 0.19667 0.20019 0.20824 0.21394 0.22757 0.24064 0.24261 0.24604 0.25446 0.25875 0.26555 0.27159 0.28175 0.29129 0.29378 0.29968 0.30087 0.30720 0.31488 0.32198 0.32921 0.33185 0.33601 0.33903 0.34264 0.34713 0.35232 0.35497 0.35801 0.36854 0.37431 0.37756 0.38396 0.38809 0.39143 0.39290 0.40445 0.40925 0.41444 0.41909 0.42226 0.43106 0.43671 0.44332 0.45046 0.45396 0.46275 0.47382 0.48755 0.49992 0.51566 0.52014 0.52769 0.53868 0.54974 0.58774 0.59218 0.60525 0.61424 0.62557 0.63115 0.63827 0.65564 0.66839 0.68353 0.69388 0.70184 0.71391 0.71599 0.73486 0.74340 0.76606 0.77809 0.78519 0.79570 0.81282 0.84023 0.85727 0.87568 0.88627 0.89644 0.90995 0.92217 0.93863 0.94165 0.95117 0.96088 0.97826 0.98193 0.98502 1.00838 1.02310 1.02515 1.03584 1.05636 1.06652 1.06971 1.08657 1.09060 1.11231 1.12670 1.13525 1.16182 1.17139 1.17556 1.20798 1.21930 1.23407 1.25819 1.27981 1.33328 1.38549 1.39266 1.41346 1.46194 1.48116 1.50517 1.80637 5.87053 5.87988 5.90141 5.90613 5.91113 5.91565 8.79663 8.81035 22.26745 22.35630 22.49218 22.50773 22.52965 22.55044 22.55772 22.56985 22.58933 22.61622 22.63175 22.63423 22.67094 22.69643 22.70319 22.76428 22.77606 31.51766 41.55623 217.69741 217.71148 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 Cl Cl O N C 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 -0.053956 -0.066805 -0.278575 -0.084148 -0.267278 0.486154 0.374465 -0.226555 -0.353423 -0.447110 -0.385586 -0.341103 -0.396926 -0.617007 -0.612538 -0.203813 -0.214973 -0.211417 -0.205923 -0.118790 -0.112333 0.205107 0.200684 0.185192 0.224761 0.173654 0.241722 0.251243 0.265642 0.297563 0.218810 0.186165 0.227649 0.221342 0.186244 0.231174 0.256278 0.254151 0.256631 0.253629 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 Cl Cl O N C C C C C C C C C C C C C C C C C -0.053956 -0.066805 -0.278575 -0.084148 -0.062171 0.486154 0.374465 0.159321 0.044992 -0.205389 -0.134343 -0.075461 -0.099363 0.015617 0.026222 0.052465 0.039178 0.045214 0.047706 -0.118790 -0.112333 0.00000 -2.29998020e-01 1.51355063e+00 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