Gaussian 09 GINC-KIMIK2020 CBGUSER 000236295 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 310.1516999999998 0 1 AuxInfo=1/0/N:21,23,22,20,11,15,10,19,12,13,14,18,16,17,9,8,5,7,4,6,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:40OOOO1OO1O1O1NC3CC3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s9s10;s9s12;s11;s1s4s12;s2s6s13;s5s7s14;s3s8s15;s1;s20;s2;s3;s11;s11;s15;s15;s9;s20;s20;s5;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21150.inp" -scrdir="/scratch/" chk=000236295.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236295 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 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 15 15 15 20 20 20 21 21 21 22 22 22 23 23 23 16 20 17 22 19 23 16 18 31 17 18 19 13 14 28 11 12 13 15 24 25 14 16 17 18 19 26 27 21 29 30 32 33 34 35 36 37 38 39 40 1.3756 1.4693 1.384 1.4542 1.3778 1.4524 1.2054 1.3854 0.9965 1.2067 1.2022 1.2089 1.3941 1.3835 1.013 1.4837 1.4181 1.4177 1.5336 1.1173 1.1174 1.4144 1.4757 1.4642 1.4698 1.5008 1.1116 1.1231 1.5124 1.1065 1.1045 1.0961 1.1037 1.0973 1.0953 1.0952 1.0949 1.095 1.0936 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 19 18 13 13 14 11 11 12 10 10 10 15 15 24 10 10 14 9 9 10 9 9 12 11 11 11 19 19 26 1 1 4 2 2 6 5 5 7 3 3 8 1 1 1 21 21 29 20 20 20 32 32 33 2 2 2 35 35 36 3 3 3 38 38 39 1 2 3 5 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 20 22 23 31 14 28 28 12 13 13 15 24 25 24 25 25 14 16 16 10 17 17 12 18 18 19 26 27 26 27 27 4 12 12 6 13 13 7 14 14 8 15 15 21 29 30 29 30 30 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 117.582 116.3729 117.0549 112.3619 108.7597 125.3243 125.9156 126.8808 126.5002 106.619 110.7804 110.6707 109.9037 109.8748 110.0843 105.3955 107.8767 125.6631 126.4032 108.5297 123.613 127.8565 108.2103 123.1508 128.6332 110.7721 110.7874 110.4993 111.1163 107.9954 105.5104 122.8855 108.8665 128.2422 122.1745 108.9823 128.8433 120.3652 108.9748 130.6534 121.8816 108.5945 129.5117 108.2962 109.2359 101.5761 112.8953 113.5608 110.5826 112.3172 111.8936 111.3581 106.5825 107.654 106.7138 102.4779 109.7371 109.2781 112.0869 112.0973 110.8209 102.7911 108.6646 110.3708 111.9886 111.9139 110.7951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 16 16 16 22 22 17 17 17 23 23 19 19 19 31 31 14 14 28 28 13 13 28 28 12 12 12 13 13 13 11 11 13 13 11 11 12 12 10 10 10 24 24 24 25 25 25 10 10 16 16 10 10 14 14 9 9 10 10 9 9 12 12 11 11 26 26 27 27 1 1 1 29 29 29 30 30 30 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 16 16 20 20 20 17 17 22 22 22 19 19 23 23 23 18 18 13 13 13 13 14 14 14 14 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 4 12 21 29 30 6 13 35 36 37 8 15 38 39 40 7 14 10 17 10 17 12 18 12 18 15 24 25 15 24 25 14 16 14 16 9 17 9 17 19 26 27 19 26 27 19 26 27 9 18 9 18 1 4 1 4 2 6 2 6 5 7 5 7 3 8 3 8 3 8 32 33 34 32 33 34 32 33 34 -1.824 177.3703 -99.9206 23.4031 140.2463 -0.5199 179.4532 176.3375 57.0928 -64.6128 0.5288 -178.3108 -164.7051 76.4818 -45.1973 1.1993 -179.6339 -0.0262 -179.7297 179.7693 0.0659 0.4334 -178.7687 -179.3606 1.4373 70.5142 -167.3581 -51.3579 -109.416 12.7116 128.7119 -179.2952 3.3135 0.6462 -176.7451 179.5549 -0.7579 -0.3868 179.3004 -160.1129 76.0988 -40.4716 77.2954 -46.4929 -163.0632 -38.3468 -162.1351 81.2946 -0.6736 178.4712 176.693 -4.1621 -76.9114 102.2271 106.1737 -74.6878 -1.9369 178.0338 178.4192 -1.61 -6.8028 172.2496 174.1674 -6.7801 -136.1765 45.1007 -12.577 168.7001 102.6911 -76.0318 -68.4193 51.4116 170.749 170.4954 -69.6737 49.6637 43.5903 163.4212 -77.2413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 240 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= 76779 LenC2= 12582 LenP2D= 39268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.59D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00293 0.00346 0.00485 0.00520 0.00782 0.00913 0.00975 0.01043 0.01192 0.01238 0.01558 0.01625 0.01643 0.01781 0.01840 0.01889 0.01911 0.01987 0.02462 0.02750 0.03794 0.04091 0.04468 0.04784 0.05208 0.05421 0.05535 0.05608 0.05692 0.05852 0.05959 0.06076 0.06348 0.09231 0.09314 0.10151 0.10158 0.10628 0.10635 0.11577 0.12821 0.12969 0.13800 0.15540 0.15939 0.15994 0.15999 0.16004 0.16009 0.16013 0.16038 0.16138 0.16226 0.16357 0.20553 0.22134 0.22675 0.23145 0.23535 0.24099 0.24535 0.24738 0.24972 0.24990 0.24991 0.25005 0.25011 0.25036 0.25098 0.25124 0.25279 0.26045 0.27263 0.29014 0.30400 0.31191 0.31365 0.31857 0.32074 0.32404 0.32539 0.32982 0.33201 0.33379 0.34017 0.34088 0.34185 0.34210 0.34229 0.34243 0.34274 0.34399 0.34548 0.34922 0.35283 0.36026 0.36258 0.37831 0.38231 0.39475 0.41017 0.42997 0.45468 0.45507 0.47044 0.47713 0.48235 0.48498 0.49353 0.49763 0.85759 1.00913 1.01776 1.03021 RFO step: Lambda=-3.87156483D-07. 1 2 3 0.00185242 0.00000266 0.00000000 0.00000108 0.00000023 0.00000023 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 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 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 2.64784 2.83420 2.66129 2.79882 2.63956 2.80483 2.36358 2.68386 1.87720 2.37341 2.35878 2.37059 2.62488 2.61366 1.93039 2.84898 2.71372 2.68457 2.93458 2.08501 2.08308 2.68715 2.80983 2.76557 2.77071 2.86828 2.08277 2.09211 2.89397 2.08611 2.08208 2.08615 2.08544 2.09026 2.07645 2.08403 2.08392 2.07646 2.08455 2.08397 2.03448 2.01574 2.01931 1.89966 1.91887 2.18525 2.17901 2.22405 2.20375 1.85518 1.95210 1.91661 1.92181 1.89804 1.88308 1.89084 1.88196 2.19799 2.19922 1.89192 2.12624 2.26502 1.87684 2.10532 2.29849 1.94667 1.94848 1.89665 1.91306 1.86916 1.88706 2.16029 1.92122 2.20136 2.15066 1.92253 2.20999 2.13433 1.91213 2.23649 2.13991 1.93746 2.20547 1.92667 1.89000 1.80518 1.95339 1.95677 1.92525 1.93767 1.93439 1.91024 1.90433 1.89272 1.88321 1.83042 1.92383 1.92262 1.94061 1.93932 1.90623 1.82799 1.92525 1.92344 1.94073 1.94142 1.90429 -0.07578 3.04007 -1.54382 0.60017 2.64304 -0.00061 -3.13849 3.12439 1.03411 -1.07067 0.01339 -3.10140 -3.13221 1.06124 -1.04257 0.00447 3.12412 -0.00152 3.14021 -3.13251 0.00922 0.00089 -3.07274 3.13193 0.05830 1.60725 -2.56699 -0.48634 -1.55933 0.54961 2.63027 3.11963 0.06980 -0.00097 -3.05080 -3.11940 0.02204 0.00151 -3.14023 -2.91164 1.22469 -0.85504 1.25185 -0.89501 -2.97474 -0.79549 -2.94236 1.26110 0.00008 3.06333 3.04982 -0.17011 -0.80392 2.31118 2.44572 -0.72237 0.02976 -3.10796 -3.11166 0.03380 -0.16871 2.94930 3.05971 -0.10547 -2.59644 0.57318 -0.42950 2.74012 1.61367 -1.49989 -0.95366 1.16572 -3.04246 -3.06017 -0.94080 1.13421 1.04891 -3.11490 -1.03989 -0.00003 0.00005 0.00003 0.00001 0.00005 0.00001 0.00023 0.00003 -0.00002 0.00009 0.00006 0.00018 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00005 0.00008 0.00007 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00009 -0.00003 -0.00006 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00010 -0.00007 -0.00002 -0.00001 -0.00004 0.00002 -0.00001 0.00006 -0.00005 0.00001 -0.00007 0.00006 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00005 -0.00001 -0.00004 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00005 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00004 -0.00001 -0.00003 0.00003 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00003 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-0.00013 -0.00012 0.00013 -0.00013 0.00020 -0.00015 0.00006 0.00010 0.00003 0.00001 -0.00007 -0.00006 -0.00001 0.00011 0.00004 0.00000 -0.00003 -0.00009 -0.00002 0.00110 0.00101 -0.00014 -0.00003 -0.00011 -0.00044 -0.00002 0.00013 0.00013 0.00012 0.00057 -0.00067 -0.00061 -0.00066 -0.00066 -0.00018 -0.00020 0.00063 0.00038 0.00053 0.00028 0.00026 0.00000 0.00036 0.00010 -0.00074 -0.00076 -0.00090 -0.00176 -0.00178 -0.00192 0.00054 0.00008 0.00139 0.00094 -0.00040 -0.00012 -0.00124 -0.00096 0.00023 0.00042 0.00039 0.00045 0.00064 0.00061 0.00042 0.00061 0.00058 -0.00103 -0.00072 -0.00056 -0.00025 -0.00175 -0.00183 -0.00230 -0.00238 -0.00020 0.00024 -0.00050 -0.00007 -0.00006 -0.00008 -0.00040 -0.00042 0.00170 0.00039 0.00157 0.00026 0.00149 0.00018 0.00026 0.00052 0.00059 0.00020 0.00046 0.00054 0.00039 0.00065 0.00073 2.64773 2.83433 2.66133 2.79888 2.63964 2.80489 2.36378 2.68390 1.87715 2.37350 2.35888 2.37074 2.62483 2.61363 1.93040 2.84896 2.71374 2.68459 2.93469 2.08496 2.08315 2.68708 2.80999 2.76579 2.77087 2.86839 2.08276 2.09208 2.89394 2.08610 2.08207 2.08621 2.08540 2.09034 2.07646 2.08406 2.08396 2.07648 2.08458 2.08402 2.03423 2.01569 2.01916 1.89977 1.91885 2.18528 2.17901 2.22402 2.20379 1.85515 1.95237 1.91628 1.92184 1.89806 1.88304 1.89088 1.88195 2.19815 2.19911 1.89195 2.12601 2.26522 1.87688 2.10539 2.29839 1.94671 1.94843 1.89678 1.91292 1.86920 1.88704 2.16044 1.92124 2.20118 2.15065 1.92245 2.21007 2.13454 1.91211 2.23629 2.13991 1.93757 2.20538 1.92667 1.88999 1.80534 1.95348 1.95666 1.92512 1.93756 1.93452 1.91011 1.90452 1.89257 1.88327 1.83053 1.92386 1.92263 1.94054 1.93926 1.90622 1.82809 1.92529 1.92344 1.94070 1.94133 1.90427 -0.07468 3.04108 -1.54397 0.60014 2.64293 -0.00105 -3.13851 3.12451 1.03424 -1.07056 0.01397 -3.10208 -3.13282 1.06058 -1.04323 0.00429 3.12392 -0.00090 3.14058 -3.13198 0.00950 0.00115 -3.07274 3.13228 0.05839 1.60651 -2.56775 -0.48724 -1.56109 0.54783 2.62834 3.12017 0.06989 0.00042 -3.04986 -3.11980 0.02192 0.00027 -3.14119 -2.91140 1.22510 -0.85465 1.25231 -0.89437 -2.97412 -0.79507 -2.94175 1.26169 -0.00096 3.06261 3.04926 -0.17036 -0.80567 2.30934 2.44342 -0.72475 0.02957 -3.10772 -3.11217 0.03374 -0.16877 2.94922 3.05931 -0.10588 -2.59475 0.57357 -0.42794 2.74038 1.61516 -1.49971 -0.95340 1.16623 -3.04187 -3.05997 -0.94033 1.13475 1.04930 -3.11425 -1.03916 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000231 0.000034 0.008403 0.001853 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.674371e-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 1 1 2 2 3 3 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 15 15 15 20 20 20 21 21 21 22 22 22 23 23 23 16 20 17 22 19 23 16 18 31 17 18 19 13 14 28 11 12 13 15 24 25 14 16 17 18 19 26 27 21 29 30 32 33 34 35 36 37 38 39 40 1.4012 1.4998 1.4083 1.4811 1.3968 1.4843 1.2508 1.4202 0.9934 1.256 1.2482 1.2545 1.389 1.3831 1.0215 1.5076 1.436 1.4206 1.5529 1.1033 1.1023 1.422 1.4869 1.4635 1.4662 1.5178 1.1022 1.1071 1.5314 1.1039 1.1018 1.1039 1.1036 1.1061 1.0988 1.1028 1.1028 1.0988 1.1031 1.1028 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 17 19 18 13 13 14 11 11 12 10 10 10 15 15 24 10 10 14 9 9 10 9 9 12 11 11 11 19 19 26 1 1 4 2 2 6 5 5 7 3 3 8 1 1 1 21 21 29 20 20 20 32 32 33 2 2 2 35 35 36 3 3 3 38 38 39 1 2 3 5 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 20 22 23 31 14 28 28 12 13 13 15 24 25 24 25 25 14 16 16 10 17 17 12 18 18 19 26 27 26 27 27 4 12 12 6 13 13 7 14 14 8 15 15 21 29 30 29 30 30 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 116.5669 115.4931 115.698 108.8427 109.9431 125.2057 124.8481 127.4284 126.2654 106.2942 111.8469 109.8138 110.1114 108.7495 107.8925 108.3374 107.8282 125.9355 126.0062 108.3993 121.8246 129.7762 107.535 120.6259 131.6936 111.5357 111.6395 108.6703 109.6105 107.0948 108.1207 123.7755 110.0775 126.1286 123.2235 110.1531 126.623 122.2878 109.5567 128.1415 122.6076 111.0082 126.3641 110.3899 108.2891 103.4293 111.9209 112.1145 110.3089 111.0203 110.8324 109.4485 109.11 108.4448 107.9001 104.8756 110.2275 110.1582 111.1889 111.1147 109.2187 104.736 110.3084 110.2049 111.1954 111.2354 109.1078 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 20 16 16 16 22 22 17 17 17 23 23 19 19 19 31 31 14 14 28 28 13 13 28 28 12 12 12 13 13 13 11 11 13 13 11 11 12 12 10 10 10 24 24 24 25 25 25 10 10 16 16 10 10 14 14 9 9 10 10 9 9 12 12 11 11 26 26 27 27 1 1 1 29 29 29 30 30 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 20 20 20 20 20 20 20 20 16 16 20 20 20 17 17 22 22 22 19 19 23 23 23 18 18 13 13 13 13 14 14 14 14 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 4 12 21 29 30 6 13 35 36 37 8 15 38 39 40 7 14 10 17 10 17 12 18 12 18 15 24 25 15 24 25 14 16 14 16 9 17 9 17 19 26 27 19 26 27 19 26 27 9 18 9 18 1 4 1 4 2 6 2 6 5 7 5 7 3 8 3 8 3 8 32 33 34 32 33 34 32 33 -4.3417 174.1832 -88.4546 34.387 151.4352 -0.035 -179.8222 179.0142 59.2499 -61.3452 0.7674 -177.6973 -179.4622 60.8046 -59.7348 0.2561 178.999 -0.0872 179.9206 -179.4797 0.5281 0.051 -176.0551 179.4462 3.3401 92.0888 -147.0779 -27.8651 -89.343 31.4903 150.7031 178.7416 3.9994 -0.0557 -174.7979 -178.7287 1.2627 0.0868 -179.9218 -166.8245 70.1693 -48.9902 71.726 -51.2802 -170.4398 -45.5784 -168.5846 72.2558 0.0043 175.5159 174.7417 -9.7467 -46.0613 132.4207 140.1295 -41.3885 1.7054 -178.0729 -178.2851 1.9367 -9.6663 168.9824 175.3085 -6.0428 -148.7653 32.8408 -24.6087 156.9974 92.4566 -85.9373 -54.6406 66.7906 -174.3201 -175.3349 -53.9037 64.9856 60.0983 -178.4705 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.1516999999998 AuxInfo=1/0/N:21,23,22,20,11,15,10,19,12,13,14,18,16,17,9,8,5,7,4,6,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:40OOOO1OO1O1O1NC3CC3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s9s10;s9s12;s11;s1s4s12;s2s6s13;s5s7s14;s3s8s15;s1;s20;s2;s3;s11;s11;s15;s15;s9;s20;s20;s5;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.568815 0.000000 4.929290 7.245459 0.000000 2.268452 6.800109 6.331434 0.000000 5.274115 4.906784 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AuxInfo=1/0/N:21,23,22,20,11,15,10,19,12,13,14,18,16,17,9,8,5,7,4,6,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:40OOOO1OO1O1O1NC3CC3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s9s10;s9s12;s11;s1s4s12;s2s6s13;s5s7s14;s3s8s15;s1;s20;s2;s3;s11;s11;s15;s15;s9;s20;s20;s5;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.621682 0.000000 5.117703 7.059724 0.000000 2.340148 6.864297 7.240311 0.000000 5.763213 4.773319 9.198068 4.755962 0.000000 5.904685 2.344982 5.067194 6.732468 6.283105 0.000000 4.358912 6.286143 8.758144 3.101697 2.338595 7.131582 0.000000 3.959076 7.347545 2.326629 5.830382 8.785615 5.439191 8.029349 0.000000 4.561723 2.685145 6.871748 4.401964 2.658854 3.668923 3.650680 6.615810 0.000000 2.976617 3.740487 4.914479 3.655737 4.579223 3.122934 4.519983 4.355068 2.278864 0.000000 3.046636 4.609313 3.702560 4.295382 6.081207 3.163120 5.820238 2.945061 3.739703 1.507613 0.000000 2.367402 4.562816 5.875504 2.443000 3.753434 4.465561 3.185748 5.087936 2.262757 1.436038 2.639457 0.000000 4.286210 2.354826 5.696571 4.650644 4.039201 2.431496 4.704858 5.518594 1.389029 1.420614 2.612437 2.285848 0.000000 3.638746 4.057235 6.988786 3.156807 2.358152 4.701091 2.443021 6.432286 1.383090 2.309678 3.778559 1.421979 2.270000 0.000000 3.274938 5.222156 2.403116 5.144704 6.844479 3.610676 6.469142 2.476969 4.549589 2.535130 1.552914 3.499895 3.451401 4.598210 0.000000 1.401179 6.038361 6.104572 1.250755 4.626598 5.724745 3.273323 4.916929 3.701976 2.603708 3.226036 1.486896 3.729272 2.592065 3.948665 0.000000 5.542141 1.408293 5.757841 6.068152 5.055858 1.255956 6.072523 5.944802 2.493000 2.611551 3.250095 3.725893 1.463477 3.660609 3.889000 5.128927 0.000000 4.421203 5.068308 8.287135 3.412651 1.420237 6.071080 1.248214 7.699154 2.475639 3.754953 5.188534 2.635389 3.655615 1.466194 5.927742 3.278903 4.950582 0.000000 3.947445 6.545135 1.396796 5.963628 8.282333 4.638574 7.725525 1.254462 6.006932 3.864412 2.538862 4.755234 4.863018 5.982250 1.517831 4.877221 5.169893 7.290077 0.000000 1.499793 8.097677 5.730642 2.785138 6.950807 7.269493 5.220285 4.260604 6.002122 4.404250 4.232475 3.761106 5.751414 4.976581 4.353381 2.468283 6.988185 5.550261 4.589472 0.000000 2.488992 8.540984 5.683509 3.429086 7.876140 7.431770 6.308569 3.733390 6.677331 4.813120 4.276638 4.454159 6.222431 5.781767 4.584879 3.257271 7.328530 6.518369 4.451865 1.531421 0.000000 7.942771 1.481072 7.622989 8.297617 6.112160 2.748839 7.745776 8.157651 4.165327 5.027740 5.644848 5.986061 3.721616 5.538173 6.125227 7.446649 2.443833 6.520759 7.305504 9.408009 9.767810 0.000000 6.126489 8.454171 1.484252 8.268918 10.608718 6.353698 10.042898 2.730928 8.296780 6.251391 4.925859 7.165257 7.103997 8.356030 3.776705 7.216885 7.137600 9.642272 2.439679 6.450320 6.172369 8.940126 0.000000 4.116909 4.342650 3.871078 5.150346 6.582837 2.558223 6.615740 3.244314 4.079493 2.148938 1.103342 3.457149 2.787594 4.404543 2.174943 4.178592 2.959385 5.857235 2.869630 5.234926 5.079042 5.171484 5.010891 0.000000 2.611196 5.557803 4.004641 3.797113 6.470295 4.176956 5.879871 2.569102 4.387672 2.151943 1.102318 2.810556 3.447865 4.131485 2.162982 2.886784 4.236463 5.429235 2.648938 3.524664 3.302957 6.633742 5.012046 1.788226 0.000000 4.200580 4.709944 2.453861 5.970021 6.944672 3.038128 6.881747 3.309699 4.533462 2.896089 2.211021 4.018620 3.371016 4.865860 1.102156 4.744410 3.452353 6.207762 2.154409 5.367965 5.681750 5.444737 3.926864 2.481267 3.088317 0.000000 2.618348 5.629400 2.903920 4.697733 6.521331 4.381480 5.883356 2.946455 4.524211 2.687897 2.176679 3.225995 3.695363 4.325948 1.107098 3.477339 4.407354 5.498899 2.125414 3.702631 4.262326 6.665799 4.216736 3.077230 2.564040 1.788693 0.000000 5.543473 2.418864 7.689563 5.243998 2.369287 4.033732 3.987710 7.573207 1.021519 3.263599 4.680347 3.248325 2.146848 2.138003 5.435039 4.644467 2.779907 2.747190 6.909535 6.974498 7.683373 3.815211 9.135755 4.907967 5.375867 5.284171 5.426163 0.000000 2.123004 8.539396 6.804932 2.425442 6.744326 7.966079 4.773527 5.341073 6.221854 4.944717 5.033972 4.017670 6.203576 5.034140 5.295122 2.572221 7.542313 5.325126 5.658574 1.103920 2.196852 9.917806 7.550586 6.036799 4.344120 6.268937 4.598714 7.137369 0.000000 2.056907 8.545273 5.443296 3.750439 7.539772 7.629145 5.803125 4.266971 6.551286 4.933475 4.660104 4.403951 6.250418 5.588852 4.402950 3.279289 7.417400 6.154785 4.499100 1.101788 2.197633 9.811857 6.075782 5.687577 4.080095 5.358869 3.610123 7.508216 1.810214 0.000000 6.383245 5.696510 10.062306 5.204117 0.993370 7.270173 2.410581 9.621155 3.647166 5.499675 6.990635 4.555671 5.024472 3.220450 7.719619 5.238642 6.039377 1.978677 9.143251 7.459038 8.451554 6.987286 11.463490 7.535617 7.320619 7.846065 7.319207 3.320427 7.125007 8.033635 0.000000 2.713622 8.245934 4.728106 4.107280 8.210540 6.877227 6.869105 2.671684 6.675708 4.592207 3.740588 4.567980 6.005221 5.973186 3.900135 3.649292 6.947665 6.908041 3.511526 2.185586 1.103945 9.370151 5.138548 4.447961 2.776313 4.996943 3.753088 7.696876 3.112512 2.557517 8.878376 0.000000 2.807544 8.328768 6.286440 3.003351 7.551373 7.338147 6.068777 4.222525 6.434368 4.691484 4.283953 4.274624 6.043939 5.531302 4.946932 3.095369 7.170390 6.240543 4.958577 2.182929 1.103566 9.570972 6.845218 4.978668 3.244866 6.025047 4.759984 7.416252 2.514949 3.111261 8.122808 1.798399 0.000000 3.442332 9.645499 6.351569 4.233061 8.818487 8.502705 7.101820 4.392313 7.749996 5.914662 5.341812 5.508464 7.324380 6.801521 5.536897 4.231343 8.428366 7.435834 5.223105 2.167204 1.106118 10.868406 6.638402 6.115036 4.360301 6.631368 5.175427 8.749773 2.564745 2.531511 9.333718 1.793009 1.786540 0.000000 8.668899 2.058284 8.645563 8.844471 6.071434 3.814712 7.944808 9.178026 4.547096 5.795873 6.573843 6.586832 4.412206 5.925138 7.077920 8.068294 3.325173 6.706935 8.319833 10.150355 10.589257 1.098808 9.986972 6.167956 7.542222 6.407459 7.530609 3.962192 10.579388 10.571915 6.856287 10.262669 10.359598 11.694033 0.000000 8.074840 2.130551 7.159811 8.718206 6.726420 2.717461 8.221566 7.997232 4.666829 5.267974 5.720167 6.321096 4.069514 5.998944 5.924193 7.756621 2.726737 7.037190 7.037492 9.534873 9.925221 1.102821 8.451794 5.261378 6.775720 5.092513 6.474386 4.416274 10.124105 9.823529 7.603718 9.446961 9.844445 11.009264 1.816474 0.000000 8.239168 2.129638 7.732966 8.540233 6.727071 2.745238 8.295183 8.121141 4.681383 5.270926 5.708429 6.326393 4.079374 6.009931 6.330741 7.733656 2.740935 7.072406 7.375047 9.655393 9.847118 1.102765 8.962088 5.052227 6.629325 5.716584 7.008577 4.439568 10.199013 10.121423 7.624731 9.401203 9.579067 10.940182 1.815623 1.798042 0.000000 6.984887 8.830657 2.059149 9.174995 11.213354 6.749748 10.748725 3.795820 8.881534 6.967904 5.723803 7.925258 7.687041 9.033720 4.460672 8.075161 7.587776 10.312464 3.317021 7.366633 7.197333 9.190901 1.098813 5.763659 5.944567 4.374765 4.865904 9.658560 8.455786 6.913997 12.068898 6.188084 7.897716 7.654830 10.220137 8.585218 9.252796 0.000000 5.908715 9.118605 2.134556 8.100219 10.820347 7.112375 10.018233 2.729199 8.661118 6.557043 5.261801 7.287087 7.557634 8.547173 4.121864 7.120284 7.779702 9.751713 2.738401 5.991679 5.695104 9.729720 1.103095 5.524117 5.164305 4.483228 4.331574 9.551210 7.077037 5.505865 11.626221 4.703239 6.483801 6.011044 10.759286 9.288504 9.790904 1.816775 0.000000 6.505370 8.585419 2.133025 8.492164 10.948035 6.364328 10.446958 2.704136 8.552393 6.445653 5.011813 7.439839 7.291515 8.657693 4.140161 7.499789 7.244825 9.999524 2.728951 6.806366 6.300723 9.006465 1.102791 4.904222 5.016232 4.339205 4.769624 9.396140 7.907979 6.573459 11.833633 5.211806 6.850783 6.760459 10.084792 8.577366 8.892838 1.816959 1.797051 0.000000 0.2610220 0.1888679 0.1158514 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= 255 255 255 255 255 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 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= 76779 LenC2= 12467 LenP2D= 38748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.21D-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= 254 255 255 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1198.28100950451 -1198.00201876230 0.278990742212 -1198.58791519336 -0.585896431058 -1198.67534321964 -0.087428026283 -1198.79343098747 -0.118087767826 -1198.80142199937 -0.007991011902 -1198.80301772300 -0.001595723635 -1198.80321708760 -0.000199364594 -1198.80323235514 -0.000015267542 -1198.80310907322 0.000123281919 -1198.80310738412 0.000001689096 -1198.80310973070 -0.000002346572 -1198.80310972559 0.000000005104 -1198.80310977437 -0.000000048782 -1198.80310977784 -0.000000003466 -1198.80310977821 -0.000000000368 -1198.80310977828 -0.000000000072 -1198.80310977827 0.000000000012 -1198.80310978 18 1.194789582316e+03 -6.835384462593e+03 2.428669630474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.92259108e-01 1.17133520e+00 1.24923819e+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 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000474889 0.006672592 0.016598354 0.018049355 -0.010119127 0.004635098 0.004415918 0.010435084 0.015938102 0.009614322 -0.035114452 -0.059553764 0.025678516 0.020101219 0.002469502 -0.063558536 0.037411297 -0.015352237 -0.019045055 -0.077105380 0.002031842 -0.016820928 -0.032090800 -0.058172607 -0.010907074 0.000255029 -0.002171886 0.011500217 0.008484634 -0.001272748 -0.006705067 0.007838433 -0.017990276 0.011971354 0.004497257 0.001784994 -0.003247915 -0.004159464 -0.000809103 -0.001917791 -0.008506281 -0.002662202 0.006143942 -0.005591356 0.012503964 -0.001385462 0.027334868 0.040874653 0.049698862 -0.040435701 0.011889104 0.003730740 0.063168329 -0.003177058 0.018607369 0.027949237 0.049755655 0.002904505 -0.009802954 0.007055944 -0.009545739 0.000699277 -0.007073350 0.006117554 0.001042952 0.002023247 -0.004335938 0.004598035 0.002996576 0.002020746 -0.008459561 0.003402086 0.000580343 -0.000260433 0.006610465 -0.003773148 -0.002673376 -0.005701557 -0.003260966 0.007977845 -0.006485511 0.005865302 0.002148839 0.001513818 -0.001508841 0.001101478 0.001350621 -0.003733310 -0.005148651 -0.002770645 -0.005999220 0.000263134 -0.000540401 -0.001216389 0.001926771 0.005147584 0.001728542 -0.001613143 -0.000768605 -0.001886830 -0.005605973 0.000383544 0.001404931 0.006944424 0.000329923 -0.002586476 0.005063998 0.002029344 -0.000850996 0.005712510 -0.003269636 -0.006982927 0.000078041 0.000498715 -0.006595022 -0.004820005 -0.000002583 -0.003694000 -0.000198627 -0.004048966 0.077105380 0.018369928 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1198.83262505247 -1198.83266493587 -0.000039883394 -1198.83266478106 0.000000154809 -1198.83266504261 -0.000000261553 -1198.83266512570 -0.000000083088 -1198.83266514169 -0.000000015987 -1198.83266514217 -0.000000000485 -1198.83266514218 -0.000000000008 -1198.83266514231 -0.000000000136 -1198.83266514 9 1.193485812831e+03 -6.767450393355e+03 2.395667689753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.823015 -18.820547 -18.807662 -18.802865 -18.776336 -18.774890 -18.760614 -18.758918 -14.078892 -10.053012 -10.048298 -10.033024 -10.027891 -9.977814 -9.970282 -9.963607 -9.950999 -9.950197 -9.941587 -9.940514 -9.911093 -9.907655 -9.883980 -1.024410 -1.021229 -1.007392 -1.003029 -0.947325 -0.945041 -0.937138 -0.929014 -0.927414 -0.765800 -0.741249 -0.714570 -0.695036 -0.678233 -0.662129 -0.632683 -0.611429 -0.605047 -0.564964 -0.550357 -0.516840 -0.510785 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41.528710 41.541780 41.553036 41.562931 29.116261 29.116530 29.116018 29.115819 29.116855 29.117021 29.117021 29.116764 22.043914 15.956440 15.955601 15.955389 15.957494 15.953457 15.952772 15.958592 15.959626 15.958556 15.954007 15.951946 15.955495 15.956195 15.956505 2.486302 2.476785 2.491299 2.486452 2.768534 2.796784 1.984686 2.824304 2.812687 1.640587 1.719039 1.567870 1.557077 1.735597 1.607513 1.770329 1.592549 1.642540 1.590138 1.811851 1.807377 1.790320 1.758372 1.753042 1.743463 1.422797 1.448386 1.302020 1.345200 1.459147 1.361713 2.252171 1.962200 1.630729 2.124546 1.437452 1.760550 1.449211 1.580392 1.579061 1.661697 1.455235 2.238290 1.512501 1.515386 1.535482 1.476298 1.432849 2.123834 1.450884 1.746584 1.762889 1.808105 2.366165 2.281589 2.305872 2.325620 1.946910 2.310437 2.380043 1.837294 2.283580 2.296015 2.136663 2.112075 2.265208 2.354156 1.829745 1.780839 2.134832 2.142181 2.054336 2.147056 1.353975 1.415317 1.460628 1.229019 1.145402 1.049692 1.522505 2.323788 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2.735437 2.671603 2.920386 2.777128 2.840724 2.897768 2.888906 2.917605 2.875210 2.904975 3.056298 3.034167 3.044999 3.056728 3.026501 3.043951 3.356369 3.434037 4.849728 5.046008 5.061288 5.081725 5.142698 5.376219 5.404598 5.355440 57.412708 57.405597 57.412438 57.392659 57.403490 57.392219 57.404214 57.395531 57.402628 57.383212 57.402321 57.385956 57.391843 57.392722 80.073127 105.853508 105.847984 105.849793 105.849898 105.842415 105.840738 105.841050 105.839225 1.193485812831D+03 PT7816S 2017-12-16T10:01:34.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.260973 -0.297455 -0.255613 -0.179841 -0.465545 -0.203309 -0.186407 -0.227646 -0.390861 0.291604 -0.586377 0.071483 0.012614 0.084892 -0.535907 0.102109 0.161866 0.116580 0.253291 -0.262596 -0.674563 -0.496474 -0.512287 0.269777 0.250579 0.261672 0.293158 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1.27239 1.28206 1.32518 1.36019 1.43031 1.47497 1.59440 1.65815 1.67569 1.69017 1.69746 1.72448 1.72973 1.76388 22.26624 22.41031 22.45049 22.49191 22.49784 22.50301 22.52330 22.58677 22.60492 22.63073 22.63522 22.67351 22.68166 22.78550 31.47407 41.44743 41.49593 41.49809 41.50452 41.52871 41.54178 41.55304 41.56293 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 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1.02766 0.27754 0.37416 0.37939 1.13256 0.85910 0.98066 0.85931 1.29625 1.04628 1.02367 0.43985 0.20039 0.35993 1.13252 0.85917 0.97440 0.86044 1.26764 1.05171 1.05909 0.40396 0.33652 0.31204 1.15917 0.83104 0.83441 0.73409 1.02179 0.99129 1.10048 0.17713 0.14218 0.41236 1.17438 0.81380 0.75344 0.43904 0.92177 0.88110 0.77840 -0.17870 -0.09560 0.18968 1.17420 0.81415 0.71764 0.72197 0.84382 0.96872 0.88178 0.09143 0.20691 0.12521 1.17426 0.81380 0.74512 0.50154 0.89031 0.90439 0.83743 -0.05745 -0.04793 0.22416 1.17426 0.81390 0.75231 0.40036 0.83099 0.91106 0.86977 -0.02245 -0.00177 0.22821 1.17428 0.81395 0.75550 0.37448 0.92920 0.80951 0.86378 -0.02740 -0.05893 0.21029 1.17424 0.81413 0.72753 0.66461 0.83469 0.95843 0.89419 0.07860 0.23127 0.13995 1.17457 0.81372 0.79447 0.30444 0.79196 0.89814 0.76674 0.08871 0.10334 0.13386 1.17456 0.81378 0.79616 0.24795 0.80583 0.90448 0.75480 0.07787 0.09413 0.17213 1.17458 0.81386 0.79890 0.23965 0.83605 0.86192 0.76032 0.13630 0.10905 0.17352 1.17470 0.81394 0.81015 0.25178 0.90601 0.74689 0.76534 0.03916 0.12745 0.10193 1.17445 0.81418 0.75156 0.60535 0.87624 0.75380 0.94075 0.10377 0.10029 0.13500 1.17422 0.81438 0.72591 0.68919 0.90692 0.93659 0.87859 0.18292 0.22420 0.14927 1.17437 0.81432 0.75198 0.67223 0.98424 0.66175 0.98166 0.19801 0.05265 0.20302 1.17437 0.81434 0.75164 0.67279 0.67045 0.97873 0.98004 0.06211 0.20019 0.20160 0.50940 0.23954 0.50883 0.23705 0.50802 0.22488 0.50309 0.22604 0.47484 0.14785 0.50994 0.24919 0.51613 0.26448 0.47042 0.13644 0.50513 0.22694 0.50896 0.25144 0.50704 0.27855 0.51271 0.25168 0.50953 0.24451 0.50966 0.24383 0.51308 0.25245 0.51012 0.25125 0.50976 0.24660 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 O O O O O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.280408 -0.306311 -0.261694 -0.212600 -0.465954 -0.235301 -0.198017 -0.257498 -0.403927 0.322689 -0.545837 0.014362 0.043350 0.155356 -0.517638 0.130052 0.158310 0.095850 0.262665 -0.255400 -0.682178 -0.494234 -0.506252 0.251062 0.254116 0.267097 0.270876 0.377308 0.240873 0.219392 0.393139 0.267926 0.239598 0.214413 0.235603 0.245958 0.246515 0.234472 0.238627 0.243638 0.00000 3.00531614e-01 1.57058983e+00 8.18472912e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7639 3.9920 2.0804 4.5659 -105.0741 -129.1370 -134.7338 17.6919 -3.1418 -2.3393 17.9075 -6.1553 -11.7522 17.6919 -3.1418 -2.3393 53.7941 102.1139 -31.3568 7.6723 43.2381 47.9256 14.0162 7.7821 0.2330 -2.9423 -4778.8793 -4138.3768 -464.9371 -413.3922 -36.9537 429.5036 -96.1491 103.2691 -80.9791 -1661.5252 -1097.3423 -844.8101 -27.7241 20.1813 -33.3957 0 -1198.8326651 8.08E-9 4.967E-5 13.3138066,-4.5763275,-8.7374791,13.1534669,-2.335822,-1.7391927 C01 [X(C14H17N1O8)] 0.3005316 1.5705898 0.8184729 @ 0.000033379 0.000107735 -0.000002555 0.000028010 -0.000004500 0.000045772 -0.000012795 0.000083743 0.000004273 0.000101140 -0.000153653 -0.000143576 0.000029467 0.000017597 -0.000011992 -0.000080918 0.000058537 0.000027415 -0.000039518 -0.000054864 0.000010571 -0.000069563 -0.000079476 -0.000149231 -0.000013410 0.000031485 -0.000001682 0.000006358 0.000014908 0.000062725 0.000013797 0.000003477 0.000038444 0.000014798 0.000056477 -0.000061925 -0.000024867 -0.000114108 -0.000021121 -0.000090111 0.000042375 0.000034356 0.000035741 -0.000014617 -0.000032077 -0.000135843 0.000058410 0.000108267 0.000085812 0.000022516 -0.000108368 0.000085840 -0.000011497 0.000015000 0.000042982 -0.000001822 0.000185307 0.000007017 -0.000025847 -0.000002059 0.000078963 0.000043476 -0.000073449 -0.000005855 -0.000025009 0.000000611 0.000033102 -0.000026949 0.000008329 0.000045163 0.000010082 0.000016551 -0.000015195 -0.000019950 -0.000011897 -0.000018364 0.000005827 -0.000000234 -0.000014039 0.000004857 -0.000004113 0.000007198 -0.000002255 -0.000004472 0.000000531 -0.000002858 0.000018605 -0.000006564 -0.000039006 -0.000009008 -0.000011018 0.000020331 0.000002949 -0.000026573 0.000000305 0.000034869 -0.000007201 -0.000021863 0.000016052 -0.000030576 -0.000021801 0.000019347 0.000000755 0.000016994 0.000001427 -0.000003224 0.000012514 0.000011463 -0.000003953 0.000005980 -0.000010561 -0.000018853 0.000001669 0.000003643 -0.000008417 -0.000011549 -0.000005484 -0.000013195 0.000012327 -0.000012171 310.1516999999998 AuxInfo=1/0/N:21,23,22,20,11,15,10,19,12,13,14,18,16,17,9,8,5,7,4,6,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:40OOOO1OO1O1O1NC3CC3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s9s10;s9s12;s11;s1s4s12;s2s6s13;s5s7s14;s3s8s15;s1;s20;s2;s3;s11;s11;s15;s15;s9;s20;s20;s5;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000236295 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H17NO8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.1516999999998 0 1 AuxInfo=1/0/N:21,23,22,20,11,15,10,19,12,13,14,18,16,17,9,8,5,7,4,6,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:40OOOO1OO1O1O1NC3CC3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s9s10;s9s12;s11;s1s4s12;s2s6s13;s5s7s14;s3s8s15;s1;s20;s2;s3;s11;s11;s15;s15;s9;s20;s20;s5;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22177.inp" -scrdir="/scratch/" chk=000236295-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000236295 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 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000215 0.000061 0.105918 0.022739 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.933468e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1979.4642515957 264 620 264 86 86 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 0 310.1516999999998 AuxInfo=1/0/N:21,23,22,20,11,15,10,19,12,13,14,18,16,17,9,8,5,7,4,6,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:40OOOO1OO1O1O1NC3CC3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s9s10;s9s12;s11;s1s4s12;s2s6s13;s5s7s14;s3s8s15;s1;s20;s2;s3;s11;s11;s15;s15;s9;s20;s20;s5;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.621682 0.000000 5.117702 7.059725 0.000000 2.340149 6.864297 7.240311 0.000000 5.763214 4.773319 9.198068 4.755962 0.000000 5.904685 2.344982 5.067194 6.732468 6.283105 0.000000 4.358913 6.286143 8.758144 3.101698 2.338595 7.131581 0.000000 3.959076 7.347545 2.326629 5.830382 8.785615 5.439191 8.029350 0.000000 4.561723 2.685145 6.871748 4.401963 2.658854 3.668923 3.650680 6.615810 0.000000 2.976616 3.740488 4.914478 3.655737 4.579223 3.122934 4.519983 4.355068 2.278864 0.000000 3.046635 4.609314 3.702560 4.295382 6.081207 3.163120 5.820238 2.945061 3.739703 1.507613 0.000000 2.367401 4.562816 5.875503 2.443001 3.753435 4.465560 3.185749 5.087935 2.262756 1.436037 2.639456 0.000000 4.286210 2.354826 5.696571 4.650644 4.039201 2.431496 4.704858 5.518594 1.389028 1.420614 2.612438 2.285847 0.000000 3.638746 4.057234 6.988786 3.156807 2.358153 4.701090 2.443021 6.432285 1.383090 2.309678 3.778559 1.421979 2.269999 0.000000 3.274938 5.222156 2.403116 5.144705 6.844479 3.610676 6.469142 2.476969 4.549589 2.535130 1.552914 3.499895 3.451401 4.598210 0.000000 1.401179 6.038361 6.104572 1.250755 4.626598 5.724745 3.273323 4.916929 3.701975 2.603708 3.226036 1.486896 3.729272 2.592065 3.948665 0.000000 5.542141 1.408293 5.757841 6.068153 5.055858 1.255955 6.072523 5.944802 2.493000 2.611552 3.250096 3.725893 1.463477 3.660609 3.889000 5.128927 0.000000 4.421203 5.068308 8.287135 3.412651 1.420237 6.071080 1.248213 7.699154 2.475639 3.754953 5.188534 2.635389 3.655614 1.466194 5.927742 3.278902 4.950582 0.000000 3.947445 6.545135 1.396795 5.963629 8.282334 4.638575 7.725526 1.254461 6.006932 3.864412 2.538862 4.755234 4.863018 5.982250 1.517831 4.877222 5.169894 7.290077 0.000000 1.499794 8.097678 5.730642 2.785138 6.950807 7.269493 5.220285 4.260604 6.002122 4.404250 4.232475 3.761106 5.751414 4.976581 4.353382 2.468283 6.988186 5.550261 4.589473 0.000000 2.488992 8.540984 5.683508 3.429086 7.876140 7.431770 6.308569 3.733390 6.677331 4.813119 4.276637 4.454159 6.222431 5.781767 4.584879 3.257271 7.328530 6.518368 4.451865 1.531421 0.000000 7.942770 1.481071 7.622989 8.297617 6.112160 2.748838 7.745775 8.157650 4.165327 5.027740 5.644848 5.986060 3.721616 5.538172 6.125226 7.446649 2.443832 6.520759 7.305504 9.408009 9.767809 0.000000 6.126489 8.454171 1.484252 8.268919 10.608718 6.353699 10.042899 2.730928 8.296780 6.251391 4.925859 7.165256 7.103998 8.356030 3.776705 7.216885 7.137601 9.642271 2.439678 6.450321 6.172369 8.940126 0.000000 4.116908 4.342651 3.871078 5.150346 6.582837 2.558223 6.615740 3.244313 4.079493 2.148938 1.103342 3.457148 2.787594 4.404542 2.174944 4.178591 2.959385 5.857235 2.869630 5.234926 5.079042 5.171484 5.010891 0.000000 2.611195 5.557803 4.004641 3.797113 6.470295 4.176956 5.879871 2.569102 4.387671 2.151942 1.102318 2.810556 3.447865 4.131484 2.162982 2.886783 4.236463 5.429235 2.648939 3.524664 3.302957 6.633742 5.012047 1.788226 0.000000 4.200579 4.709944 2.453861 5.970020 6.944672 3.038128 6.881747 3.309699 4.533461 2.896088 2.211021 4.018619 3.371016 4.865860 1.102155 4.744410 3.452353 6.207762 2.154409 5.367965 5.681750 5.444737 3.926864 2.481266 3.088317 0.000000 2.618348 5.629400 2.903920 4.697733 6.521331 4.381480 5.883356 2.946455 4.524210 2.687897 2.176680 3.225994 3.695363 4.325948 1.107098 3.477339 4.407354 5.498899 2.125415 3.702632 4.262326 6.665799 4.216736 3.077230 2.564040 1.788693 0.000000 5.543472 2.418864 7.689563 5.243997 2.369287 4.033731 3.987709 7.573206 1.021519 3.263599 4.680347 3.248324 2.146847 2.138002 5.435039 4.644466 2.779907 2.747190 6.909535 6.974497 7.683372 3.815211 9.135754 4.907967 5.375866 5.284170 5.426162 0.000000 2.123004 8.539396 6.804932 2.425441 6.744326 7.966078 4.773527 5.341073 6.221853 4.944716 5.033971 4.017669 6.203575 5.034140 5.295122 2.572221 7.542313 5.325125 5.658574 1.103920 2.196851 9.917805 7.550586 6.036799 4.344119 6.268936 4.598715 7.137367 0.000000 2.056907 8.545273 5.443296 3.750439 7.539772 7.629144 5.803125 4.266971 6.551285 4.933474 4.660103 4.403950 6.250417 5.588851 4.402950 3.279289 7.417400 6.154785 4.499100 1.101788 2.197632 9.811857 6.075782 5.687577 4.080095 5.358868 3.610123 7.508215 1.810215 0.000000 6.383246 5.696510 10.062307 5.204118 0.993370 7.270173 2.410580 9.621155 3.647167 5.499676 6.990636 4.555672 5.024472 3.220450 7.719619 5.238642 6.039378 1.978678 9.143252 7.459038 8.451555 6.987286 11.463490 7.535618 7.320619 7.846065 7.319207 3.320428 7.125007 8.033635 0.000000 2.713622 8.245935 4.728106 4.107280 8.210540 6.877226 6.869106 2.671683 6.675707 4.592206 3.740587 4.567980 6.005221 5.973186 3.900135 3.649291 6.947665 6.908040 3.511526 2.185585 1.103945 9.370150 5.138548 4.447960 2.776313 4.996942 3.753088 7.696876 3.112512 2.557517 8.878377 0.000000 2.807544 8.328768 6.286440 3.003351 7.551373 7.338147 6.068776 4.222525 6.434367 4.691483 4.283952 4.274623 6.043939 5.531302 4.946932 3.095369 7.170390 6.240543 4.958577 2.182928 1.103566 9.570971 6.845218 4.978667 3.244866 6.025046 4.759984 7.416251 2.514948 3.111261 8.122808 1.798399 0.000000 3.442333 9.645499 6.351568 4.233061 8.818487 8.502705 7.101821 4.392312 7.749995 5.914661 5.341812 5.508464 7.324380 6.801521 5.536897 4.231343 8.428366 7.435834 5.223106 2.167203 1.106118 10.868406 6.638402 6.115036 4.360301 6.631368 5.175427 8.749772 2.564745 2.531511 9.333718 1.793009 1.786540 0.000000 8.668899 2.058283 8.645563 8.844472 6.071434 3.814712 7.944808 9.178025 4.547097 5.795874 6.573843 6.586832 4.412206 5.925138 7.077920 8.068294 3.325173 6.706935 8.319833 10.150356 10.589257 1.098807 9.986971 6.167956 7.542221 6.407459 7.530608 3.962193 10.579387 10.571915 6.856288 10.262668 10.359597 11.694033 0.000000 8.074840 2.130551 7.159811 8.718205 6.726420 2.717461 8.221566 7.997232 4.666829 5.267975 5.720167 6.321095 4.069514 5.998944 5.924192 7.756621 2.726736 7.037189 7.037492 9.534874 9.925221 1.102820 8.451794 5.261377 6.775720 5.092513 6.474386 4.416274 10.124104 9.823528 7.603718 9.446960 9.844444 11.009263 1.816473 0.000000 8.239168 2.129638 7.732966 8.540234 6.727072 2.745237 8.295183 8.121140 4.681384 5.270926 5.708430 6.326393 4.079374 6.009931 6.330740 7.733655 2.740934 7.072406 7.375047 9.655394 9.847118 1.102765 8.962088 5.052227 6.629325 5.716584 7.008577 4.439568 10.199012 10.121423 7.624732 9.401203 9.579067 10.940182 1.815622 1.798041 0.000000 6.984887 8.830657 2.059149 9.174995 11.213355 6.749749 10.748725 3.795820 8.881534 6.967904 5.723803 7.925257 7.687041 9.033720 4.460672 8.075161 7.587776 10.312464 3.317021 7.366634 7.197333 9.190901 1.098813 5.763659 5.944567 4.374765 4.865904 9.658560 8.455786 6.913997 12.068898 6.188084 7.897716 7.654830 10.220137 8.585218 9.252795 0.000000 5.908715 9.118605 2.134556 8.100219 10.820348 7.112376 10.018234 2.729199 8.661118 6.557043 5.261802 7.287087 7.557635 8.547173 4.121865 7.120284 7.779703 9.751713 2.738401 5.991679 5.695104 9.729720 1.103096 5.524117 5.164305 4.483228 4.331574 9.551210 7.077037 5.505864 11.626221 4.703238 6.483801 6.011044 10.759286 9.288505 9.790904 1.816776 0.000000 6.505370 8.585420 2.133025 8.492165 10.948036 6.364329 10.446959 2.704137 8.552394 6.445653 5.011813 7.439839 7.291516 8.657693 4.140162 7.499790 7.244826 9.999524 2.728951 6.806366 6.300723 9.006466 1.102791 4.904222 5.016233 4.339205 4.769624 9.396140 7.907979 6.573459 11.833634 5.211806 6.850783 6.760459 10.084792 8.577366 8.892838 1.816959 1.797051 0.000000 C14H17NO8 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 0 310.1516999999998 AuxInfo=1/0/N:21,23,22,20,11,15,10,19,12,13,14,18,16,17,9,8,5,7,4,6,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1,20.1/rA:40OOOO1OO1O1O1NC3CC3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s9s10;s9s12;s11;s1s4s12;s2s6s13;s5s7s14;s3s8s15;s1;s20;s2;s3;s11;s11;s15;s15;s9;s20;s20;s5;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2610220 0.1888679 0.1158514 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= 76779 LenC2= 12467 LenP2D= 38748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.21D-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= 254 255 255 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1198.29280443480 -1198.39252530156 -0.099720866768 -1198.46471073566 -0.072185434097 -1197.66958127540 0.795129460256 -1198.78975847260 -1.120177197194 -1198.81518427437 -0.025425801771 -1198.82840929322 -0.013225018847 -1198.83240818550 -0.003998892287 -1198.83257360002 -0.000165414514 -1198.83258555151 -0.000011951496 -1198.83264964011 -0.000064088599 -1198.83264327544 0.000006364672 -1198.83265043854 -0.000007163100 -1198.83265056949 -0.000000130945 -1198.83265064519 -0.000000075709 -1198.83265065585 -0.000000010658 -1198.83265065714 -0.000000001291 -1198.83265065723 -0.000000000091 -1198.83265065727 -0.000000000034 -1198.83265066 19 1.193485958361e+03 -6.767450659568e+03 2.395667798953e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 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= 34980 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= 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134288. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 5.60D+02 1.34D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 3.49D+02 3.96D+00. 120 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 1.42D+00 9.18D-02. 120 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 6.15D-04 2.62D-03. 93 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 8.82D-08 3.18D-05. 15 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 1.15D-11 3.23D-07. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 2.29D-15 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 591 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.610 2.490 243.963 8.053 3.526 116.759 394.551 31.992 476.751 23.215 3.852 211.297 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3853.300S 2017-12-16T10:26:26.000+01:00 -18.82302 -18.82054 -18.80767 -18.80284 -18.77633 -18.77490 -18.76062 -18.75892 -14.07889 -10.05301 -10.04830 -10.03302 -10.02790 -9.97782 -9.97028 -9.96360 -9.95100 -9.95020 -9.94157 -9.94050 -9.91110 -9.90766 -9.88398 -1.02441 -1.02123 -1.00740 -1.00302 -0.94732 -0.94504 -0.93713 -0.92902 -0.92741 -0.76580 -0.74125 -0.71457 -0.69503 -0.67823 -0.66213 -0.63268 -0.61143 -0.60505 -0.56496 -0.55036 -0.51684 -0.51078 -0.49981 -0.49333 -0.47516 -0.45178 -0.44669 -0.44138 -0.43940 -0.42458 -0.42430 -0.42032 -0.41708 -0.41479 -0.41065 -0.39434 -0.39170 -0.39016 -0.38727 -0.37849 -0.37614 -0.36123 -0.35791 -0.35384 -0.34867 -0.34213 -0.33435 -0.33013 -0.32574 -0.31882 -0.30453 -0.30133 -0.28934 -0.28706 -0.27229 -0.25801 -0.25453 -0.25064 -0.24657 -0.24247 -0.23264 -0.22663 -0.22359 -0.11233 -0.07786 -0.04491 -0.03133 0.01935 0.03020 0.03178 0.03933 0.04822 0.06619 0.07677 0.08401 0.08885 0.09551 0.10513 0.11674 0.12020 0.12137 0.12825 0.13636 0.14196 0.14893 0.15098 0.15834 0.16088 0.16413 0.16878 0.16933 0.17527 0.18152 0.18719 0.19350 0.19853 0.20088 0.20971 0.21643 0.22015 0.22467 0.22804 0.22964 0.23798 0.24209 0.25091 0.25199 0.25654 0.26238 0.26849 0.27055 0.27624 0.28112 0.28927 0.29248 0.29688 0.30469 0.30770 0.32384 0.32877 0.33073 0.34183 0.34688 0.35179 0.36211 0.36906 0.38755 0.39375 0.39520 0.40968 0.41294 0.41589 0.43038 0.43241 0.44732 0.45352 0.45822 0.46954 0.47747 0.48447 0.49010 0.49973 0.50979 0.51910 0.52442 0.53947 0.54321 0.55115 0.57296 0.58431 0.59833 0.63640 0.64429 0.66204 0.67561 0.68370 0.69116 0.69969 0.70760 0.71696 0.74783 0.75503 0.76289 0.76939 0.79062 0.79346 0.80409 0.81593 0.82300 0.83437 0.83927 0.84396 0.85334 0.85902 0.86493 0.87030 0.88975 0.89597 0.90138 0.92694 0.93458 0.94970 0.95403 0.98076 1.00116 1.02002 1.03126 1.03373 1.04185 1.05437 1.07046 1.07740 1.08264 1.09343 1.10427 1.10892 1.12738 1.13877 1.16205 1.17045 1.19101 1.22486 1.23685 1.25631 1.27238 1.28206 1.32519 1.36017 1.43031 1.47497 1.59442 1.65816 1.67567 1.69017 1.69746 1.72447 1.72971 1.76388 22.26624 22.41030 22.45049 22.49191 22.49783 22.50301 22.52331 22.58677 22.60491 22.63074 22.63521 22.67350 22.68166 22.78551 31.47407 41.44743 41.49593 41.49808 41.50453 41.52871 41.54178 41.55303 41.56294 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 O O O O O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.280440 -0.306272 -0.261675 -0.212611 -0.465974 -0.235251 -0.198005 -0.257488 -0.403951 0.322564 -0.545968 0.014513 0.043568 0.155333 -0.517661 0.130147 0.158191 0.095861 0.262655 -0.255401 -0.682213 -0.494257 -0.506270 0.251107 0.254057 0.267091 0.270863 0.377320 0.240868 0.219368 0.393132 0.267957 0.239596 0.214409 0.235619 0.245965 0.246519 0.234477 0.238626 0.243634 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 23 O O O O O O O O N C C C C C C C C C C C C C C -0.280440 -0.306272 -0.261675 -0.212611 -0.072842 -0.235251 -0.198005 -0.257488 -0.026631 0.322564 -0.040804 0.014513 0.043568 0.155333 0.020292 0.130147 0.158191 0.095861 0.262655 0.204835 0.039748 0.233846 0.210466 0.00000 -4.61269048e-01 1.55431428e+00 -7.73787227e-01 2.39609892e+02 2.49020503e+00 2.43962979e+02 8.05297952e+00 3.52588374e+00 1.16759004e+02 -5.6564 -3.9160 -0.0008 0.0004 0.0005 3.2987 19.6934 31.5735 39.8390 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6297 31.5510 39.8324 43.7920 52.6085 59.7057 64.9753 67.2069 75.5310 81.5836 88.9558 90.0584 104.3015 121.7412 132.7496 153.7893 165.3763 184.1305 203.2348 223.2799 238.9597 265.1207 271.7714 291.6118 311.0727 312.6558 329.7086 357.1498 382.8677 423.3371 431.4700 474.5077 529.7719 553.1649 576.2230 601.1360 616.0403 631.5104 652.9008 669.5616 707.3904 722.3794 733.5904 744.6939 763.2898 775.8262 790.5873 797.9780 823.1202 825.9833 859.9864 917.6334 948.3287 954.1145 1000.2520 1029.5398 1039.4126 1053.3797 1060.9154 1097.3872 1111.4290 1115.8827 1120.0446 1146.1281 1147.7828 1154.9768 1158.1047 1194.8141 1215.0746 1246.7895 1272.1340 1276.3428 1280.6846 1306.4498 1346.8800 1352.4332 1354.6157 1396.3547 1421.2496 1421.7215 1437.4547 1442.1725 1452.2915 1452.3949 1453.7416 1459.4975 1463.7329 1464.9620 1467.2281 1468.8903 1491.7367 1499.7458 1551.5528 1634.3843 1634.7606 1638.2290 1679.3475 2987.8121 3004.5089 3005.7561 3006.3346 3030.5928 3032.0084 3080.3456 3083.7563 3090.6216 3101.8389 3106.7728 3108.8820 3116.9969 3149.9599 3150.9771 3549.8630 3581.8055 5.0202 5.1834 5.2091 7.0767 4.7158 4.4747 2.4105 3.7711 2.4218 2.9815 1.3943 1.7070 4.5239 4.3031 5.9010 4.9016 5.3995 3.9633 3.4641 3.1580 1.4911 4.1058 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