Gaussian 09 GINC-KIMIK2123 CBGUSER 000053033 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.2121999999998 0 1 AuxInfo=1/0/N:22,21,15,19,18,20,23,16,14,11,13,7,17,9,8,10,6,12,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:37OOOCCC3C3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s6;s7s8;s6;s8;s2s10;s10;s9;s7;s11s13;s3s12;s11;s14s18;s13;s14;s15s21;s17s20;s4;s5;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11158.inp" -scrdir="/scratch/" chk=000053033.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000053033 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 16 16 16 12 12 12 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 23 4 5 12 36 17 37 5 6 24 7 25 8 10 9 15 9 11 14 12 13 16 18 17 26 16 20 19 21 22 27 28 23 29 19 30 31 23 32 22 33 34 35 1.4364 1.4358 1.4318 0.9724 1.4275 0.9725 1.5102 1.5163 1.0859 1.5045 1.0861 1.43 1.4212 1.4221 1.4059 1.4297 1.4166 1.4195 1.5199 1.4067 1.3993 1.3986 1.5401 1.0965 1.3957 1.466 1.3963 1.4018 1.3895 1.088 1.0901 1.4989 1.0967 1.3908 1.0884 1.0882 1.3381 1.0848 1.3895 1.0882 1.0859 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 12 17 1 1 5 5 6 1 1 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 6 6 12 8 8 16 2 2 2 10 10 17 10 10 16 9 9 19 7 7 22 11 11 13 3 3 3 12 12 23 11 11 19 14 14 18 13 13 23 14 14 22 15 15 21 17 17 20 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 36 37 6 24 6 24 24 7 25 7 25 25 8 10 10 9 15 15 9 11 11 8 14 14 12 13 13 16 18 18 10 17 26 17 26 26 16 20 20 19 21 21 22 27 27 13 28 28 12 23 29 23 29 29 19 30 30 18 31 31 23 32 32 22 33 33 21 34 34 20 35 35 107.5524 107.5776 117.0488 117.0983 118.6107 114.8368 117.6174 117.9995 116.3834 117.6363 116.2005 117.2227 119.2854 121.1664 119.548 120.6967 119.8618 119.438 122.062 119.0425 118.8937 121.6245 118.6327 119.7406 120.9926 120.1737 118.7691 120.2503 120.1281 119.6211 109.5416 107.4222 107.6877 114.2686 109.1627 108.5519 119.86 120.8981 119.2417 119.8023 120.2837 119.9138 121.2557 119.7715 118.9721 121.0903 119.5318 119.372 108.8449 108.5135 107.2811 113.6032 110.1872 108.2105 120.8446 120.7056 118.4485 120.5858 120.7966 118.6168 120.6058 118.9056 120.4299 120.6546 120.6945 118.6505 119.7332 120.1248 120.1418 122.7059 117.9602 119.329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 36 36 36 37 37 37 6 6 24 24 1 1 5 5 24 24 1 1 4 4 25 25 4 4 10 10 4 4 8 8 5 5 15 15 5 5 9 9 6 6 11 11 6 6 9 9 7 7 8 8 6 6 6 13 13 13 6 6 12 12 8 8 18 18 8 8 16 16 2 2 2 10 10 10 26 26 26 10 10 20 20 10 10 16 16 9 9 21 21 9 9 19 19 7 7 27 27 3 3 12 12 29 29 11 11 30 30 13 13 32 32 14 14 33 33 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 12 12 12 17 17 17 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 15 15 15 15 9 9 9 9 11 11 11 11 14 14 14 14 12 12 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 17 16 16 16 16 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 19 19 19 19 23 23 23 23 22 22 22 22 10 17 26 12 23 29 7 25 7 25 8 10 8 10 8 10 9 15 9 15 9 15 9 11 9 11 12 13 12 13 8 14 8 14 22 27 22 27 7 14 7 14 16 18 16 18 19 21 19 21 2 17 26 2 17 26 16 20 16 20 13 28 13 28 19 30 19 30 3 23 29 3 23 29 3 23 29 11 28 11 28 23 32 23 32 18 31 18 31 22 33 22 33 21 34 21 34 20 35 20 35 20 35 14 31 14 31 17 35 17 35 15 34 15 34 171.8886 -63.4666 53.2823 -62.7466 173.1661 56.466 -1.6622 -148.0846 144.8832 -1.5391 70.0629 -110.1292 3.2908 -176.9013 -142.3334 37.4745 -67.6321 113.0533 -0.7977 179.8877 145.2809 -34.0337 -2.5016 177.9871 177.6873 -1.824 -0.7652 -177.8078 179.0422 1.9996 1.7326 -178.8137 -178.9499 0.5038 178.8812 -0.787 -0.442 179.8897 -0.0367 -179.4845 179.4752 0.0275 0.3236 -179.9197 -179.2034 0.5534 179.977 -0.1912 -0.5587 179.2731 -82.1878 157.2459 35.4999 94.8955 -25.6708 -147.4168 -0.6506 179.2161 -177.7584 2.1082 1.0475 -179.8404 -178.7104 0.4017 -0.6132 179.81 179.145 -0.4317 151.6146 -87.3694 34.2328 -86.6472 34.3689 155.9711 35.4338 156.4498 -81.9479 -0.8874 179.9992 179.2437 0.1303 13.0198 -169.7537 -167.1127 10.1138 0.5147 -179.8004 -179.3178 0.3672 -0.1996 -179.9817 179.632 -0.15 0.0507 -179.8204 179.7216 -0.1495 99.3974 -79.7908 -21.8043 159.0075 -144.5017 36.3101 0.0724 -179.6193 179.6585 -0.0332 -2.1025 177.0751 -179.2866 -0.1091 0.2731 -179.8558 -179.9404 -0.0693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 12256 LenP2D= 40114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.73D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00529 0.01100 0.01141 0.01192 0.01249 0.01370 0.01445 0.01617 0.01659 0.01794 0.01832 0.01892 0.01920 0.02021 0.02040 0.02058 0.02116 0.02126 0.02141 0.02150 0.02165 0.02169 0.02182 0.02201 0.02212 0.02230 0.02692 0.03101 0.04239 0.04660 0.05422 0.06271 0.07828 0.08212 0.12798 0.13915 0.14161 0.15362 0.15938 0.15996 0.15999 0.15999 0.16000 0.16001 0.16031 0.16079 0.16470 0.16631 0.17060 0.17543 0.19514 0.21195 0.22104 0.22141 0.22544 0.23386 0.23568 0.24109 0.24515 0.24809 0.24959 0.24984 0.25058 0.28113 0.29203 0.29426 0.29842 0.30540 0.31603 0.31784 0.33961 0.34063 0.34471 0.34799 0.34993 0.35016 0.35024 0.35055 0.35198 0.35255 0.35287 0.35314 0.35400 0.35834 0.36810 0.38429 0.39573 0.40126 0.40955 0.41121 0.42003 0.42603 0.42945 0.44494 0.44809 0.44949 0.45412 0.45769 0.45957 0.47055 0.49439 0.52822 0.52923 0.56415 RFO step: Lambda=-3.76029357D-08. 1 2 0.00043737 0.00000033 0.00000034 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 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.89476 2.89222 2.80935 1.87830 2.80422 1.87795 2.83763 2.81510 2.06853 2.80403 2.07343 2.71613 2.66020 2.71034 2.65609 2.74873 2.71856 2.72067 2.87093 2.71256 2.68737 2.73297 2.93907 2.10368 2.65524 2.77584 2.73228 2.69890 2.68598 2.07173 2.07325 2.84814 2.10909 2.61099 2.07140 2.07149 2.57124 2.07322 2.64822 2.07172 2.06934 2.06850 1.89849 1.90104 2.01996 1.97848 2.08296 2.06052 2.04164 2.03648 1.95664 2.08204 2.07073 2.03703 2.07463 2.10126 2.10722 2.08258 2.10102 2.09954 2.12436 2.07636 2.08210 2.11906 2.07478 2.08897 2.11024 2.09552 2.07695 2.08182 2.08704 2.11426 1.84322 1.94035 1.90410 2.00370 1.91242 1.85908 2.08373 2.09352 2.10585 2.08380 2.08609 2.11321 2.10640 2.08529 2.09138 2.12147 2.07633 2.08535 1.93997 1.84288 1.90399 1.99219 1.86808 1.91599 2.11268 2.06627 2.10422 2.11134 2.06671 2.10507 2.13738 2.04889 2.09662 2.10750 2.07555 2.10010 2.09172 2.09188 2.09959 2.10973 2.05005 2.12024 -3.07586 -0.89206 1.15309 -1.09091 3.02313 0.96496 -0.02130 -2.69769 2.64553 -0.03086 1.20421 -1.95014 -0.00438 3.12446 -2.67623 0.45260 -1.17459 1.97752 0.04243 -3.08865 2.72759 -0.40348 0.00942 3.12162 -3.11937 -0.00717 0.00139 -3.10710 3.12999 0.02149 -0.03843 3.13284 3.09265 -0.01927 -3.12530 0.00010 0.02692 -3.13087 0.01236 3.12404 -3.09975 0.01193 -0.01123 -3.14100 3.10170 -0.02808 3.12556 -0.00241 0.01312 -3.11485 -1.37935 2.75993 0.66930 1.72950 -0.41441 -2.50504 -0.01723 3.13838 -3.12636 0.02925 0.01558 -3.13569 -3.13802 -0.00610 0.01932 -3.12882 -3.11023 0.02482 2.71140 -1.48980 0.63389 -1.48099 0.60099 2.72468 0.63901 2.72099 -1.43851 -0.00141 -3.13328 3.12606 -0.00581 0.17632 -2.99129 -2.95106 0.16450 -0.02255 3.13099 3.10520 -0.02444 0.01691 -3.13372 -3.11083 0.02173 -0.01236 3.12650 -3.13770 0.00116 1.70199 -1.35540 -0.43403 2.79177 -2.53109 0.69470 0.00629 3.13567 -3.12862 0.00077 0.04463 3.09860 -3.07025 -0.01628 -0.00972 3.13462 3.14103 0.00219 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 0.00003 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 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0.00018 0.00015 -0.00005 -0.00011 0.00006 -0.00001 -0.00004 0.00007 -0.00015 -0.00004 -0.00004 0.00002 -0.00012 -0.00005 -0.00005 -0.00002 0.00002 0.00005 0.00008 0.00011 0.00001 0.00004 -0.00005 -0.00008 -0.00019 -0.00002 -0.00004 -0.00015 -0.00008 -0.00004 -0.00011 -0.00007 0.00013 -0.00004 0.00010 -0.00007 -0.00001 0.00007 0.00001 0.00010 0.00012 0.00013 0.00012 0.00014 0.00015 0.00014 0.00021 0.00022 0.00021 -0.00006 0.00011 -0.00010 0.00007 0.00007 0.00012 0.00011 0.00016 0.00003 -0.00009 -0.00001 -0.00012 -0.00006 0.00000 -0.00003 0.00003 0.00019 0.00008 0.00009 -0.00002 -0.00011 -0.00017 -0.00014 -0.00020 -0.00017 -0.00023 -0.00003 0.00009 -0.00011 0.00001 0.00005 0.00012 0.00000 0.00006 -0.00009 0.00003 -0.00015 -0.00004 -0.00010 -0.00020 -0.00004 0.00002 -0.00014 0.00003 -0.00007 0.00008 0.00000 0.00006 0.00002 0.00003 -0.00005 0.00002 -0.00004 0.00002 -0.00007 -0.00007 -0.00004 0.00012 0.00000 0.00012 0.00005 0.00005 -0.00003 -0.00006 0.00012 0.00002 0.00005 0.00000 0.00001 0.00005 0.00004 -0.00007 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00000 0.00000 -0.00002 0.00001 0.00010 0.00001 0.00011 0.00002 0.00018 -0.00018 -0.00001 0.00012 0.00002 0.00021 -0.00022 -0.00003 0.00002 0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00015 -0.00001 -0.00014 0.00002 0.00003 -0.00005 0.00000 0.00000 -0.00010 0.00003 0.00008 -0.00001 -0.00004 0.00002 0.00002 0.00003 0.00002 -0.00005 -0.00001 0.00005 -0.00005 0.00002 -0.00002 -0.00001 0.00010 -0.00001 -0.00001 -0.00007 -0.00011 0.00011 -0.00003 -0.00016 0.00019 -0.00003 -0.00016 0.00018 0.00008 -0.00005 -0.00003 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00005 -0.00014 0.00008 0.00005 0.00080 0.00083 0.00076 0.00227 0.00231 0.00219 -0.00001 0.00004 -0.00002 0.00003 -0.00031 -0.00009 -0.00026 -0.00004 -0.00035 -0.00013 0.00027 0.00016 0.00029 0.00018 0.00036 0.00025 0.00026 0.00020 0.00004 -0.00002 -0.00008 -0.00017 0.00015 0.00005 -0.00031 -0.00021 -0.00020 -0.00010 0.00011 0.00016 0.00001 0.00005 0.00003 -0.00007 0.00009 -0.00001 -0.00007 -0.00004 -0.00012 -0.00009 0.00001 0.00009 0.00011 0.00019 -0.00026 -0.00027 -0.00033 -0.00016 -0.00017 -0.00024 0.00000 0.00000 -0.00010 -0.00010 0.00012 -0.00003 0.00009 -0.00006 0.00010 0.00016 0.00013 0.00019 0.00043 0.00043 0.00045 0.00045 0.00045 0.00047 0.00055 0.00056 0.00057 -0.00009 0.00006 -0.00008 0.00007 0.00012 0.00014 0.00011 0.00014 -0.00010 -0.00019 -0.00018 -0.00028 0.00001 0.00006 0.00009 0.00014 0.00010 0.00001 0.00005 -0.00004 -0.00034 -0.00023 -0.00042 -0.00030 -0.00031 -0.00019 0.00000 0.00009 -0.00007 0.00003 0.00017 0.00005 0.00015 0.00003 -0.00010 -0.00002 -0.00015 -0.00007 2.89466 2.89201 2.80931 1.87831 2.80408 1.87798 2.83756 2.81517 2.06853 2.80410 2.07344 2.71616 2.66015 2.71036 2.65605 2.74875 2.71848 2.72060 2.87088 2.71268 2.68737 2.73309 2.93911 2.10373 2.65521 2.77578 2.73240 2.69892 2.68603 2.07172 2.07326 2.84819 2.10913 2.61091 2.07140 2.07149 2.57124 2.07324 2.64818 2.07172 2.06934 2.06848 1.89850 1.90114 2.01996 1.97859 2.08298 2.06070 2.04146 2.03647 1.95677 2.08205 2.07095 2.03681 2.07460 2.10128 2.10724 2.08255 2.10105 2.09954 2.12436 2.07635 2.08211 2.11907 2.07478 2.08896 2.11039 2.09552 2.07681 2.08184 2.08707 2.11422 1.84322 1.94035 1.90400 2.00373 1.91250 1.85908 2.08369 2.09354 2.10587 2.08383 2.08611 2.11316 2.10640 2.08534 2.09133 2.12149 2.07632 2.08534 1.94007 1.84287 1.90398 1.99211 1.86797 1.91610 2.11265 2.06611 2.10441 2.11132 2.06656 2.10525 2.13747 2.04884 2.09659 2.10749 2.07551 2.10015 2.09171 2.09184 2.09963 2.10959 2.05014 2.12029 -3.07505 -0.89123 1.15385 -1.08863 3.02544 0.96715 -0.02131 -2.69765 2.64551 -0.03083 1.20390 -1.95023 -0.00464 3.12441 -2.67658 0.45247 -1.17433 1.97768 0.04271 -3.08846 2.72795 -0.40323 0.00968 3.12183 -3.11933 -0.00718 0.00132 -3.10728 3.13014 0.02154 -0.03874 3.13263 3.09245 -0.01937 -3.12519 0.00026 0.02693 -3.13081 0.01239 3.12397 -3.09967 0.01192 -0.01129 -3.14104 3.10158 -0.02817 3.12557 -0.00231 0.01323 -3.11466 -1.37960 2.75966 0.66896 1.72934 -0.41458 -2.50528 -0.01723 3.13838 -3.12646 0.02915 0.01569 -3.13572 -3.13793 -0.00616 0.01942 -3.12865 -3.11010 0.02501 2.71183 -1.48937 0.63433 -1.48054 0.60145 2.72515 0.63956 2.72155 -1.43793 -0.00149 -3.13322 3.12598 -0.00574 0.17644 -2.99116 -2.95095 0.16464 -0.02265 3.13080 3.10502 -0.02472 0.01691 -3.13366 -3.11074 0.02187 -0.01226 3.12651 -3.13765 0.00112 1.70164 -1.35563 -0.43445 2.79147 -2.53140 0.69451 0.00628 3.13576 -3.12868 0.00079 0.04479 3.09865 -3.07010 -0.01625 -0.00982 3.13461 3.14088 0.00212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.004577 0.000437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.815222e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 23 4 5 12 36 17 37 5 6 24 7 25 8 10 9 15 9 11 14 12 13 16 18 17 26 16 20 19 21 22 27 28 23 29 19 30 31 23 32 22 33 34 35 1.5318 1.5305 1.4866 0.994 1.4839 0.9938 1.5016 1.4897 1.0946 1.4838 1.0972 1.4373 1.4077 1.4342 1.4055 1.4546 1.4386 1.4397 1.5192 1.4354 1.4221 1.4462 1.5553 1.1132 1.4051 1.4689 1.4459 1.4282 1.4214 1.0963 1.0971 1.5072 1.1161 1.3817 1.0961 1.0962 1.3606 1.0971 1.4014 1.0963 1.095 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 12 17 1 1 5 5 6 1 1 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 6 6 12 8 8 16 2 2 2 10 10 17 10 10 16 9 9 19 7 7 22 11 11 13 3 3 3 12 12 23 11 11 19 14 14 18 13 13 23 14 14 22 15 15 21 17 17 20 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 36 37 6 24 6 24 24 7 25 7 25 25 8 10 10 9 15 15 9 11 11 8 14 14 12 13 13 16 18 18 10 17 26 17 26 26 16 20 20 19 21 21 22 27 27 13 28 28 12 23 29 23 29 29 19 30 30 18 31 31 23 32 32 22 33 33 21 34 34 20 35 35 108.7756 108.9216 115.735 113.3587 119.345 118.0591 116.9771 116.6817 112.1075 119.2919 118.6442 116.7134 118.8677 120.3931 120.7351 119.323 120.3794 120.2948 121.7166 118.9665 119.2958 121.413 118.8763 119.689 120.9081 120.0645 119.0007 119.2794 119.5787 121.1384 105.6087 111.1739 109.0971 114.8036 109.5739 106.5177 119.3891 119.9497 120.6562 119.3931 119.5241 121.0781 120.688 119.4783 119.8272 121.551 118.965 119.4817 111.1521 105.5894 109.0905 114.1439 107.033 109.7781 121.0475 118.3883 120.5632 120.971 118.4138 120.6116 122.463 117.3927 120.1275 120.7508 118.9202 120.327 119.8466 119.8558 120.2974 120.8786 117.4593 121.4807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 36 36 36 37 37 37 6 6 24 24 1 1 5 5 24 24 1 1 4 4 25 25 4 4 10 10 4 4 8 8 5 5 15 15 5 5 9 9 6 6 11 11 6 6 9 9 7 7 8 8 6 6 6 13 13 13 6 6 12 12 8 8 18 18 8 8 16 16 2 2 2 10 10 10 26 26 26 10 10 20 20 10 10 16 16 9 9 21 21 9 9 19 19 7 7 27 27 3 3 12 12 29 29 11 11 30 30 13 13 32 32 14 14 33 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 12 12 12 17 17 17 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 15 15 15 15 9 9 9 9 11 11 11 11 14 14 14 14 12 12 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 17 16 16 16 16 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 19 19 19 19 23 23 23 23 22 22 22 10 17 26 12 23 29 7 25 7 25 8 10 8 10 8 10 9 15 9 15 9 15 9 11 9 11 12 13 12 13 8 14 8 14 22 27 22 27 7 14 7 14 16 18 16 18 19 21 19 21 2 17 26 2 17 26 16 20 16 20 13 28 13 28 19 30 19 30 3 23 29 3 23 29 3 23 29 11 28 11 28 23 32 23 32 18 31 18 31 22 33 22 33 21 34 21 34 20 35 20 35 20 35 14 31 14 31 17 35 17 35 15 34 15 -176.2336 -51.1115 66.067 -62.5044 173.2127 55.2881 -1.2204 -154.5664 151.5777 -1.7683 68.9963 -111.7346 -0.2507 179.0183 -153.3368 25.9323 -67.2993 113.3035 2.4308 -176.9664 156.2797 -23.1176 0.5398 178.8559 -178.7267 -0.4106 0.0799 -178.0239 179.3352 1.2314 -2.2019 179.4983 177.1958 -1.104 -179.0664 0.006 1.5423 -179.3854 0.708 178.9943 -177.6027 0.6836 -0.6432 -179.9663 177.7143 -1.6088 179.0816 -0.138 0.7518 -178.4678 -79.0307 158.1323 38.3479 99.093 -23.744 -143.5284 -0.9874 179.816 -179.1273 1.6762 0.8924 -179.6617 -179.7953 -0.3495 1.1072 -179.268 -178.203 1.4218 155.3519 -85.3594 36.3191 -84.8542 34.4344 156.1129 36.6124 155.901 -82.4205 -0.0807 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2121999999998 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-0.23192 -0.24024 0.20006 1.17434 0.81396 0.75247 0.54677 0.92565 0.94855 0.75997 0.07113 0.20564 0.24846 1.17430 0.81380 0.74637 0.62077 0.93301 0.94337 0.76585 0.31277 0.22385 0.25223 1.17437 0.81395 0.74149 0.61864 0.91732 0.92638 0.74156 0.08424 0.18046 0.04064 1.17432 0.81391 0.74923 0.57168 0.93563 0.94400 0.76076 0.15745 0.17909 0.24689 1.17433 0.81392 0.74945 0.57201 0.94582 0.93365 0.75909 0.22652 0.09534 0.24588 1.17436 0.81393 0.75673 0.52723 0.91898 0.95092 0.76101 0.07980 0.17315 0.23780 1.17434 0.81395 0.75226 0.55648 0.93182 0.94355 0.75970 0.10795 0.17686 0.24223 1.17435 0.81408 0.75329 0.52378 0.94717 0.92983 0.75934 0.13990 -0.02614 0.23850 1.17436 0.81404 0.75393 0.49936 0.95388 0.89048 0.77047 0.13603 -0.03207 0.22612 0.52085 0.22741 0.52084 0.24672 0.52522 0.23867 0.52003 0.23298 0.51926 0.23090 0.52297 0.27960 0.52021 0.23119 0.51969 0.23577 0.52096 0.23487 0.51993 0.23306 0.52048 0.24366 0.51981 0.25158 0.50050 0.16203 0.50097 0.16355 -0.1490 0.7679 1.7581 1.9242 -107.5755 -110.3457 -145.4051 -9.3584 -3.4963 4.6899 13.5333 10.7631 -24.2964 -9.3584 -3.4963 4.6899 26.2358 -16.8418 -1.1729 -22.8621 41.7358 21.0811 16.5913 5.1898 14.7529 8.6233 -5863.3135 -1985.5237 -423.1631 -145.7284 -175.8145 -34.7436 49.0959 -3.5431 -14.6184 -1160.0037 -1323.6941 -442.8169 3.0509 8.5130 -26.6998 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 0 288.2121999999998 AuxInfo=1/0/N:22,21,15,19,18,20,23,16,14,11,13,7,17,9,8,10,6,12,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:37OOOCCC3C3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s6;s7s8;s6;s8;s2s10;s10;s9;s7;s11s13;s3s12;s11;s14s18;s13;s14;s15s21;s17s20;s4;s5;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.567952 0.000000 5.283081 3.772203 0.000000 1.531839 3.272741 4.878671 0.000000 1.530495 4.655925 6.284661 1.501607 0.000000 2.558786 3.135706 4.396905 1.489685 2.581950 0.000000 2.565868 5.596941 7.094464 2.576207 1.483831 2.957762 0.000000 3.218494 4.409704 5.484287 2.520412 2.919929 1.437315 2.519426 0.000000 3.220371 5.481865 6.731010 2.922007 2.518593 2.525834 1.434250 1.454564 0.000000 3.583206 2.394486 3.304129 2.514510 3.872540 1.407717 4.365068 2.472988 3.810974 0.000000 4.548859 4.975404 5.665356 3.835398 4.358171 2.477544 3.819164 1.438598 2.496628 2.853895 0.000000 3.944321 1.486642 2.507304 2.941824 4.443258 2.546921 5.319882 3.871407 5.072438 1.519228 4.372838 0.000000 4.817628 3.321665 3.614979 3.831777 5.044352 2.463073 5.221426 2.861530 4.315526 1.435426 2.467335 2.546181 0.000000 4.546760 6.762440 7.880503 4.361593 3.831817 3.829185 2.474720 2.502596 1.439718 4.975160 2.871618 6.350454 5.168029 0.000000 3.599675 6.899735 8.452569 3.864941 2.507341 4.362464 1.405540 3.800183 2.463016 5.769206 4.958173 6.697228 6.585983 2.839033 0.000000 5.185801 4.509067 4.846789 4.319685 5.216504 2.830274 4.986378 2.468402 3.793566 2.452401 1.422094 3.834800 1.405090 4.293295 6.232703 0.000000 5.249086 2.509845 1.483929 4.433601 5.928218 3.872566 6.745679 5.037563 6.355031 2.590257 5.209244 1.555287 2.923645 7.533505 8.137961 4.312780 0.000000 5.551513 6.373290 7.004079 5.013321 5.212330 3.800120 4.297922 2.493015 2.864467 4.300099 1.446227 5.819063 3.790830 2.460811 5.128701 2.498192 6.612661 0.000000 5.550261 7.122304 7.967720 5.216648 5.009890 4.306548 3.795386 2.869828 2.491310 5.146413 2.462062 6.638522 4.929058 1.445860 4.284629 3.760247 7.614379 1.381674 0.000000 6.008841 3.614528 3.259700 5.028656 6.360861 3.803334 6.659372 4.330413 5.784431 2.514649 3.811456 2.906107 1.468913 6.601692 8.036012 2.497348 2.495563 4.994966 6.239651 0.000000 5.185484 7.884251 9.126921 5.224013 4.319967 5.002943 2.836178 3.805646 2.477716 6.255877 4.299426 7.549208 6.564309 1.428196 2.442691 5.720703 8.811314 3.764560 2.502431 8.009695 0.000000 4.811081 7.945831 9.381222 5.032502 3.816260 5.218966 2.456621 4.308716 2.854691 6.588232 5.156892 7.699897 7.167522 2.459735 1.421359 6.546211 9.076973 4.919757 3.784657 8.636025 1.401378 0.000000 6.198043 3.292725 2.382372 5.270612 6.724007 4.330009 7.285818 5.185792 6.617197 2.925015 4.941099 2.570616 2.480853 7.600921 8.689770 3.742352 1.507168 6.222203 7.400640 1.360641 8.972124 9.451244 0.000000 2.207795 2.624464 4.712396 1.094618 2.235919 2.212866 3.511082 3.451645 3.948286 2.752665 4.656464 2.616796 4.164018 5.379907 4.697017 4.912337 4.125775 5.916650 6.205548 5.142963 6.215750 5.940603 5.142529 0.000000 2.193229 5.054782 6.978289 2.244613 1.097209 3.532182 2.206660 3.958380 3.456575 4.723829 5.388658 5.064303 5.970127 4.657912 2.733048 6.222246 6.576009 6.211324 5.920862 7.226518 4.912320 4.141250 7.483903 2.542640 0.000000 3.295988 2.128912 2.545200 2.626414 4.063526 2.722413 5.133363 4.124353 5.131241 2.163448 4.874973 1.113218 3.390048 6.491417 6.453619 4.560971 2.154686 6.295732 6.962543 3.868607 7.579018 7.567849 3.449910 2.207647 4.596200 0.000000 3.783087 7.257722 8.911217 4.206341 2.715046 5.005100 2.166561 4.682550 3.453868 6.396649 5.934534 7.137618 7.358645 3.935342 1.096311 7.145772 8.616073 6.200211 5.380910 8.776648 3.433863 2.184552 9.311975 4.872518 2.510370 6.768078 0.000000 6.252117 5.357846 5.422963 5.416773 6.283820 3.927391 5.951701 3.458951 4.669941 3.447440 2.176500 4.711419 2.166859 4.920043 7.130287 1.097117 4.929654 2.715527 4.091980 2.711631 6.326505 7.295240 4.058441 5.991208 7.293705 5.504494 8.090617 0.000000 5.891606 2.555211 2.128624 5.032460 6.523976 4.688600 7.476863 5.940560 7.210129 3.475619 6.188976 2.163675 3.894058 8.441429 8.845667 5.298336 1.116084 7.605050 8.584738 3.339033 9.683025 9.863376 2.157682 4.500272 7.031710 2.609930 9.235820 5.893745 0.000000 6.550678 6.985750 7.389105 5.977360 6.279436 4.665964 5.394008 3.475196 3.960490 4.920289 2.191006 6.412729 4.116279 3.459304 6.199621 2.714693 7.007995 1.096140 2.156564 5.083972 4.656088 5.897568 6.394059 6.829938 7.284597 6.991557 7.278487 2.469544 8.009115 0.000000 6.548358 8.189581 8.981602 6.283725 5.973944 5.402723 4.662868 3.965909 3.474532 6.217472 3.460691 7.718219 5.906083 2.190996 4.906397 4.652477 8.652544 2.157111 1.096184 7.149820 2.717217 4.113727 8.360467 7.278358 6.833224 8.053327 5.985348 4.799529 9.633759 2.497243 0.000000 6.957569 4.585804 4.159926 5.978327 7.236935 4.657947 7.379208 4.935374 6.362407 3.482696 4.124622 3.994471 2.200964 6.990982 8.716305 2.706204 3.497212 5.076461 6.411312 1.097103 8.416178 9.179782 2.133890 6.156907 8.135214 4.964805 9.527999 2.461291 4.247075 4.929184 7.211987 0.000000 6.247085 8.852413 10.013217 6.290325 5.416230 5.966668 3.932458 4.680443 3.465807 7.152743 4.925034 8.505461 7.311372 2.180823 3.440423 6.325696 9.710821 4.095586 2.719150 8.720336 1.096307 2.171923 9.763438 7.287291 5.991968 8.586230 4.344450 6.785341 10.613132 4.802578 2.472306 9.021462 0.000000 5.684394 8.949810 10.424002 6.003446 4.689595 6.288077 3.444048 5.403721 3.949706 7.667191 6.225274 8.742910 8.262164 3.453333 2.183818 7.623747 10.138203 5.892002 4.670272 9.730527 2.170562 1.095048 10.540416 6.863535 4.837802 8.567500 2.511786 8.345065 10.905357 6.819078 4.814144 10.267101 2.507381 0.000000 7.241190 4.119494 2.864341 6.337676 7.802781 5.424518 8.380326 6.254420 7.693790 4.019009 5.915592 3.543989 3.481590 8.639161 9.784125 4.634369 2.234095 7.129140 8.360646 2.145933 10.024195 10.534360 1.094605 6.147843 8.539326 4.355663 10.403379 4.764448 2.487791 7.189991 9.282861 2.483014 10.788656 11.625046 0.000000 5.156264 0.993951 3.845772 3.990828 5.347185 4.041637 6.415760 5.365858 6.406216 3.268367 5.945114 2.036970 4.150837 7.717390 7.685239 5.413629 2.623782 7.353165 8.107797 4.199306 8.808413 8.797526 3.575543 3.170603 5.619578 2.429251 7.951090 6.216105 2.241306 7.947257 9.178480 5.156934 9.795553 9.777450 4.212985 0.000000 5.023214 3.892828 0.993768 4.786146 6.136455 4.609144 7.098213 5.806485 6.930189 3.711307 6.201420 2.707987 4.318880 8.163269 8.408105 5.547384 2.036179 7.561683 8.409939 4.146459 9.324573 9.436599 3.254387 4.508131 6.721327 2.344611 8.753299 6.226750 2.362428 8.048707 9.447824 5.101176 10.261880 10.442184 3.725497 3.826938 0.000000 0.5529294 0.1903423 0.1521198 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= 252 252 252 252 252 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 12236 LenP2D= 39943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.78D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 250 250 251 251 251 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -994.564452264058 -994.642601381032 -0.078149116974 -994.826266674916 -0.183665293884 -994.843622203630 -0.017355528715 -994.853134924878 -0.009512721248 -994.855601944780 -0.002467019901 -994.855625351053 -0.000023406273 -994.855642172727 -0.000016821674 -994.855589035186 0.000053137541 -994.855588899200 0.000000135986 -994.855589342993 -0.000000443793 -994.855589598254 -0.000000255261 -994.855589610592 -0.000000012338 -994.855589611045 -0.000000000452 -994.855589611195 -0.000000000150 -994.855589611208 -0.000000000013 -994.855589611 16 9.914453696028e+02 -5.988208636192e+03 2.167765104775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072954. IVT= 221928 IEndB= 221928 NGot= 4160749568 MDV= 3602363475 LenX= 3602363475 LenY= 3602296470 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.86403809e-02 3.02111886e-01 6.91671050e-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 8 8 8 6 6 6 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 -0.010179324 0.027928646 -0.059145912 0.016294671 -0.005368767 0.033203800 -0.005607350 -0.013687431 -0.033322400 -0.007755384 -0.034056288 0.029372463 0.021745547 -0.028543097 0.027256793 -0.011900616 0.007883545 0.000607415 0.001867150 0.015871069 0.000474919 -0.008519261 0.012975009 -0.000419657 0.000026245 0.013860468 -0.000574431 0.011345907 0.025688094 0.006277892 -0.013284260 0.002534245 0.000206705 -0.000486248 -0.008100812 -0.007406909 -0.005563520 -0.021497841 0.002713728 0.007680110 0.010866906 -0.000115136 -0.016716253 0.017289049 0.004421257 -0.012545784 -0.001212327 0.001041810 0.006575810 -0.008497072 0.003772259 0.037641486 -0.018445064 -0.002541578 -0.023338431 -0.036285891 -0.000365804 0.016157202 0.000544732 -0.001410326 0.018087558 0.003706135 -0.000925678 0.014789938 -0.009715290 -0.001218443 -0.018874584 0.005828076 0.000490764 -0.010307091 0.003931658 -0.000029091 0.005501770 0.008637428 -0.000284920 0.002358317 0.006638456 -0.011244734 -0.000299811 0.006261767 0.000203011 -0.000402849 -0.004238360 -0.000047883 -0.004737618 0.006720564 0.012906655 -0.004366239 -0.004026441 0.000061839 0.005791645 -0.001414642 -0.000302485 0.000416932 -0.007686876 0.000459052 0.001247116 -0.006238641 -0.000303849 0.006068005 0.001691290 -0.000575494 -0.007395472 0.000898619 -0.001228211 -0.011831373 0.012406520 0.005195260 0.000516058 0.016852566 -0.007202683 0.059145912 0.013873875 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -994.882892753387 -994.882901743768 -0.000008990382 -994.882901248515 0.000000495253 -994.882901876005 -0.000000627489 -994.882901882777 -0.000000006773 -994.882901886342 -0.000000003565 -994.882901886467 -0.000000000125 -994.882901886479 -0.000000000012 -994.882901886492 -0.000000000013 -994.882901886 9 9.900740854456e+02 -5.949590166551e+03 2.149366408964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072954. IVT= 221928 IEndB= 221928 NGot= 4160749568 MDV= 3602363475 LenX= 3602363475 LenY= 3602296470 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= 33411 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.772852 -18.769648 -18.768212 -9.968731 -9.967626 -9.958170 -9.955605 -9.924154 -9.923997 -9.923785 -9.923174 -9.923155 -9.922873 -9.922332 -9.921876 -9.913872 -9.913836 -9.913453 -9.912968 -9.912939 -9.912375 -9.911503 -9.909759 -0.952549 -0.942403 -0.929244 -0.814167 -0.789452 -0.756771 -0.738674 -0.714895 -0.708551 -0.680019 -0.669596 -0.653458 -0.624824 -0.594486 -0.585835 -0.574375 -0.561542 -0.546460 -0.518383 -0.491224 -0.480039 -0.475608 -0.472443 -0.464088 -0.457152 -0.439026 -0.436648 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15.955018 15.952475 15.951298 15.952027 15.952664 15.953194 15.952560 15.952259 15.952680 15.953658 15.954247 15.954887 15.954578 15.953530 15.954037 15.952442 15.955025 2.260135 2.436473 2.592441 1.513040 1.524658 1.560850 1.620448 1.626373 1.612552 1.677100 1.691556 1.768770 1.815699 1.555615 1.532868 1.562797 1.528056 1.522031 1.585614 1.429659 1.264270 1.351851 1.562066 1.417117 1.462549 1.327161 1.317692 1.402648 1.453367 1.378983 1.467681 1.451202 1.432941 1.359517 1.177214 1.283976 1.420970 1.395007 1.522298 1.755563 1.455269 1.518493 1.661404 1.520464 1.414384 1.214942 1.621269 2.140750 1.487856 1.209334 2.206265 1.359027 2.219155 2.282045 1.344897 1.326432 1.499742 1.499667 1.648559 1.525229 1.637648 1.488082 1.687343 1.745985 1.924385 1.849605 1.621134 1.333153 1.383946 1.356541 1.291546 1.360408 1.370201 1.680970 1.385305 1.303671 1.633617 1.562579 1.695728 1.473291 1.386316 1.730849 1.671040 1.741447 1.552358 1.514145 1.364162 1.366291 1.296016 1.366387 1.400035 1.480324 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3.111823 2.919556 2.888072 2.923100 2.913744 2.916058 5.189756 4.913478 4.937206 57.413872 57.409655 57.406820 57.409369 57.411131 57.399602 57.404966 57.406167 57.410142 57.404055 57.401287 57.402565 57.392578 57.408740 57.394173 57.399027 57.395530 57.394764 57.388557 57.393025 105.848933 105.847063 105.847728 9.900740854456D+02 PT3578.100S 2017-05-18T02:16:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O C C C 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 -0.239122 -0.410243 -0.394818 -0.325398 -0.358736 0.205411 0.390666 0.030009 0.038614 0.232005 0.538190 -0.369408 0.443282 0.498334 -0.446937 -0.786318 -0.239059 -0.532970 -0.516001 -0.393915 -0.459137 -0.254104 -0.186604 0.251738 0.232437 0.236109 0.246992 0.249838 0.197432 0.248597 0.244541 0.244163 0.247008 0.235854 0.228602 0.337473 0.335475 0.00000 -9.95817 -9.95560 -9.92415 -9.92400 -9.92379 -9.92317 -9.92316 -9.92287 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22.79037 22.80564 22.84670 41.49714 41.50013 41.51785 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 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0.75475 0.44094 0.92349 0.91789 0.76974 -0.23439 -0.23041 0.20854 1.17438 0.81399 0.75142 0.56855 0.91853 0.93927 0.75671 0.07421 0.20910 0.25157 1.17433 0.81384 0.74568 0.62493 0.92192 0.93850 0.76344 0.33048 0.22246 0.25669 1.17446 0.81398 0.73693 0.64851 0.90186 0.92266 0.72050 0.09367 0.17384 0.04032 1.17436 0.81395 0.74940 0.57583 0.92654 0.93261 0.75889 0.15314 0.17067 0.24913 1.17437 0.81396 0.74981 0.57500 0.94342 0.91500 0.75723 0.21042 0.09835 0.24796 1.17440 0.81395 0.75586 0.54743 0.91307 0.94457 0.75311 0.06810 0.17217 0.24083 1.17438 0.81398 0.75187 0.56893 0.92119 0.93526 0.75622 0.10846 0.17744 0.24772 1.17440 0.81412 0.75307 0.53889 0.93892 0.91653 0.75483 0.13483 -0.01902 0.24181 1.17440 0.81408 0.75310 0.51748 0.94767 0.88033 0.76643 0.12969 -0.02623 0.23391 0.51681 0.21540 0.51595 0.25119 0.51605 0.25677 0.51583 0.23899 0.51546 0.23831 0.51429 0.30171 0.51601 0.23956 0.51553 0.24553 0.51594 0.24735 0.51584 0.24141 0.51587 0.25373 0.51479 0.25584 0.48945 0.17867 0.48991 0.17526 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 O O O C C C 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 -0.289877 -0.430383 -0.413755 -0.358009 -0.394011 0.291034 0.478355 0.034498 0.037995 0.231843 0.499392 -0.339243 0.443271 0.461305 -0.457725 -0.792276 -0.226716 -0.504529 -0.485512 -0.383504 -0.455463 -0.248370 -0.190872 0.267792 0.232864 0.227179 0.245181 0.246231 0.183999 0.244434 0.238938 0.236715 0.242746 0.230394 0.229365 0.331879 0.334836 0.00000 -1.58494954e-01 1.78094267e-01 8.01653321e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4029 0.4527 2.0376 2.1258 -105.8473 -111.5261 -145.4139 -9.6351 -3.6277 4.9354 15.0818 9.4030 -24.4848 -9.6351 -3.6277 4.9354 28.6356 -19.5590 1.1644 -19.6863 44.0982 31.7817 6.7003 6.5830 15.0873 11.6480 -5958.8939 -2012.1521 -433.2604 -148.7287 -194.7960 -19.5689 46.3818 -11.9933 -21.5144 -1184.5877 -1320.9461 -456.1017 3.7188 11.1955 -41.1238 0 -994.8829019 4.588E-9 1.859E-5 11.2129415,6.9908851,-18.2038266,-7.163467,-2.6970775,3.6693408 C01 [X(C20H14O3)] -0.158495 0.1780943 0.8016533 @ 0.000023126 -0.000015289 0.000002917 -0.000000687 0.000007198 -0.000004697 -0.000038285 0.000000301 0.000038100 0.000021085 0.000025698 -0.000000358 -0.000046304 0.000013122 -0.000022702 -0.000016063 -0.000014139 0.000007903 0.000024420 0.000001819 0.000001592 -0.000000171 -0.000031734 -0.000002655 0.000014618 -0.000026547 -0.000007314 0.000023426 0.000052792 0.000012119 -0.000021206 0.000050119 0.000000164 0.000004465 -0.000024706 -0.000000611 -0.000029363 -0.000037677 -0.000003034 -0.000021272 0.000046162 -0.000001358 -0.000016895 -0.000000685 -0.000005668 -0.000000873 0.000006370 0.000017213 0.000007370 0.000012822 -0.000035454 0.000047398 -0.000025035 0.000006910 -0.000036050 -0.000050898 0.000011597 0.000014601 0.000029308 -0.000001412 0.000009220 -0.000000751 0.000009490 0.000007907 -0.000029602 -0.000001266 -0.000010968 -0.000013346 0.000004759 -0.000001113 -0.000009666 -0.000006726 0.000023828 -0.000006462 -0.000008210 0.000001801 0.000015913 -0.000001666 0.000009649 -0.000010421 -0.000005290 -0.000006394 0.000002322 0.000004574 -0.000000782 0.000008505 -0.000004578 -0.000022271 0.000003492 0.000005352 0.000004143 0.000006529 0.000001623 -0.000004210 0.000004573 0.000005111 -0.000005736 -0.000009716 -0.000001332 -0.000001497 -0.000006081 -0.000001218 0.000004555 0.000009474 0.000006656 0.000004798 0.000012121 -0.000007306 0.000033728 0.000004116 -0.000013224 288.2121999999998 AuxInfo=1/0/N:22,21,15,19,18,20,23,16,14,11,13,7,17,9,8,10,6,12,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:37OOOCCC3C3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s6;s7s8;s6;s8;s2s10;s10;s9;s7;s11s13;s3s12;s11;s14s18;s13;s14;s15s21;s17s20;s4;s5;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000053033 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C20H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:22,21,15,19,18,20,23,16,14,11,13,7,17,9,8,10,6,12,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:37OOOCCC3C3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s6;s7s8;s6;s8;s2s10;s10;s9;s7;s11s13;s3s12;s11;s14s18;s13;s14;s15s21;s17s20;s4;s5;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12243.inp" -scrdir="/scratch/" chk=000053033-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000053033 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 16 16 16 12 12 12 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 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 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| 0.000100 0.000029 0.028445 0.004425 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.912165e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1815.2667271288 258 608 258 79 79 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 37 37 37 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 0 288.2121999999998 AuxInfo=1/0/N:22,21,15,19,18,20,23,16,14,11,13,7,17,9,8,10,6,12,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:37OOOCCC3C3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s6;s7s8;s6;s8;s2s10;s10;s9;s7;s11s13;s3s12;s11;s14s18;s13;s14;s15s21;s17s20;s4;s5;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.567951 0.000000 5.283081 3.772203 0.000000 1.531839 3.272741 4.878672 0.000000 1.530495 4.655926 6.284661 1.501607 0.000000 2.558786 3.135706 4.396904 1.489685 2.581951 0.000000 2.565868 5.596941 7.094464 2.576207 1.483831 2.957762 0.000000 3.218495 4.409705 5.484287 2.520412 2.919929 1.437316 2.519426 0.000000 3.220371 5.481866 6.731010 2.922007 2.518593 2.525835 1.434250 1.454564 0.000000 3.583205 2.394486 3.304130 2.514509 3.872540 1.407717 4.365068 2.472988 3.810974 0.000000 4.548859 4.975405 5.665356 3.835398 4.358171 2.477544 3.819163 1.438598 2.496628 2.853894 0.000000 3.944320 1.486643 2.507305 2.941824 4.443258 2.546920 5.319882 3.871407 5.072438 1.519228 4.372837 0.000000 4.817629 3.321665 3.614979 3.831777 5.044352 2.463073 5.221426 2.861531 4.315526 1.435426 2.467335 2.546181 0.000000 4.546760 6.762441 7.880503 4.361593 3.831817 3.829186 2.474720 2.502596 1.439718 4.975160 2.871618 6.350454 5.168029 0.000000 3.599675 6.899735 8.452568 3.864941 2.507340 4.362464 1.405540 3.800183 2.463016 5.769205 4.958173 6.697227 6.585983 2.839033 0.000000 5.185802 4.509068 4.846789 4.319686 5.216504 2.830275 4.986379 2.468403 3.793567 2.452401 1.422095 3.834800 1.405090 4.293295 6.232704 0.000000 5.249087 2.509846 1.483929 4.433602 5.928219 3.872566 6.745679 5.037564 6.355032 2.590258 5.209244 1.555288 2.923645 7.533506 8.137962 4.312781 0.000000 5.551514 6.373291 7.004079 5.013321 5.212330 3.800121 4.297923 2.493015 2.864467 4.300099 1.446228 5.819063 3.790830 2.460811 5.128701 2.498192 6.612661 0.000000 5.550261 7.122304 7.967720 5.216647 5.009889 4.306548 3.795385 2.869828 2.491309 5.146412 2.462061 6.638521 4.929058 1.445860 4.284629 3.760247 7.614379 1.381674 0.000000 6.008841 3.614529 3.259700 5.028656 6.360861 3.803334 6.659372 4.330414 5.784432 2.514650 3.811456 2.906108 1.468913 6.601693 8.036012 2.497348 2.495564 4.994966 6.239650 0.000000 5.185485 7.884251 9.126920 5.224013 4.319967 5.002943 2.836177 3.805645 2.477715 6.255877 4.299426 7.549207 6.564309 1.428195 2.442691 5.720704 8.811314 3.764561 2.502431 8.009695 0.000000 4.811081 7.945831 9.381221 5.032502 3.816259 5.218966 2.456620 4.308716 2.854690 6.588231 5.156891 7.699896 7.167521 2.459735 1.421359 6.546211 9.076973 4.919757 3.784657 8.636025 1.401378 0.000000 6.198043 3.292725 2.382372 5.270612 6.724007 4.330008 7.285819 5.185792 6.617197 2.925015 4.941100 2.570616 2.480854 7.600922 8.689771 3.742353 1.507168 6.222203 7.400640 1.360641 8.972124 9.451244 0.000000 2.207795 2.624464 4.712396 1.094618 2.235919 2.212865 3.511083 3.451645 3.948286 2.752664 4.656464 2.616795 4.164018 5.379907 4.697017 4.912337 4.125775 5.916650 6.205547 5.142963 6.215749 5.940603 5.142529 0.000000 2.193230 5.054782 6.978289 2.244613 1.097210 3.532183 2.206661 3.958381 3.456575 4.723829 5.388658 5.064303 5.970128 4.657913 2.733047 6.222247 6.576010 6.211324 5.920862 7.226519 4.912320 4.141250 7.483904 2.542641 0.000000 3.295988 2.128912 2.545200 2.626415 4.063527 2.722413 5.133364 4.124354 5.131241 2.163449 4.874973 1.113218 3.390048 6.491418 6.453619 4.560972 2.154686 6.295732 6.962543 3.868607 7.579018 7.567849 3.449910 2.207647 4.596201 0.000000 3.783087 7.257722 8.911216 4.206340 2.715045 5.005100 2.166560 4.682549 3.453867 6.396648 5.934534 7.137617 7.358644 3.935341 1.096311 7.145772 8.616073 6.200211 5.380910 8.776648 3.433863 2.184552 9.311975 4.872518 2.510369 6.768079 0.000000 6.252117 5.357846 5.422962 5.416773 6.283820 3.927391 5.951701 3.458951 4.669942 3.447440 2.176500 4.711419 2.166859 4.920043 7.130287 1.097117 4.929654 2.715527 4.091980 2.711631 6.326505 7.295240 4.058441 5.991208 7.293705 5.504494 8.090617 0.000000 5.891605 2.555212 2.128624 5.032460 6.523976 4.688600 7.476864 5.940561 7.210129 3.475620 6.188976 2.163675 3.894058 8.441430 8.845666 5.298336 1.116084 7.605050 8.584737 3.339033 9.683025 9.863376 2.157682 4.500272 7.031710 2.609930 9.235820 5.893745 0.000000 6.550679 6.985751 7.389105 5.977360 6.279436 4.665964 5.394008 3.475196 3.960490 4.920289 2.191007 6.412729 4.116280 3.459304 6.199621 2.714693 7.007996 1.096140 2.156564 5.083972 4.656088 5.897568 6.394060 6.829938 7.284598 6.991558 7.278487 2.469544 8.009116 0.000000 6.548358 8.189581 8.981602 6.283724 5.973944 5.402723 4.662867 3.965908 3.474532 6.217472 3.460691 7.718219 5.906084 2.190996 4.906396 4.652477 8.652545 2.157111 1.096184 7.149821 2.717217 4.113726 8.360467 7.278358 6.833224 8.053327 5.985348 4.799530 9.633760 2.497244 0.000000 6.957569 4.585805 4.159926 5.978327 7.236936 4.657948 7.379209 4.935375 6.362408 3.482696 4.124623 3.994472 2.200965 6.990983 8.716305 2.706204 3.497212 5.076461 6.411312 1.097103 8.416178 9.179782 2.133891 6.156907 8.135215 4.964806 9.527999 2.461291 4.247076 4.929185 7.211987 0.000000 6.247085 8.852413 10.013217 6.290324 5.416230 5.966668 3.932457 4.680442 3.465806 7.152742 4.925034 8.505461 7.311372 2.180822 3.440423 6.325696 9.710821 4.095586 2.719150 8.720337 1.096307 2.171923 9.763438 7.287290 5.991968 8.586230 4.344449 6.785341 10.613132 4.802578 2.472305 9.021462 0.000000 5.684395 8.949810 10.424002 6.003446 4.689595 6.288077 3.444047 5.403721 3.949706 7.667191 6.225274 8.742910 8.262164 3.453333 2.183818 7.623748 10.138204 5.892002 4.670272 9.730528 2.170563 1.095048 10.540417 6.863535 4.837802 8.567501 2.511786 8.345066 10.905357 6.819078 4.814143 10.267102 2.507381 0.000000 7.241190 4.119494 2.864341 6.337677 7.802782 5.424518 8.380326 6.254421 7.693790 4.019010 5.915592 3.543990 3.481590 8.639162 9.784125 4.634369 2.234095 7.129140 8.360645 2.145933 10.024195 10.534359 1.094605 6.147843 8.539326 4.355663 10.403379 4.764448 2.487791 7.189991 9.282862 2.483014 10.788656 11.625046 0.000000 5.156264 0.993952 3.845772 3.990829 5.347186 4.041637 6.415760 5.365859 6.406216 3.268367 5.945115 2.036970 4.150837 7.717391 7.685240 5.413629 2.623782 7.353165 8.107796 4.199307 8.808413 8.797526 3.575543 3.170603 5.619578 2.429251 7.951090 6.216105 2.241306 7.947258 9.178480 5.156934 9.795554 9.777450 4.212985 0.000000 5.023213 3.892828 0.993769 4.786147 6.136455 4.609144 7.098213 5.806485 6.930189 3.711307 6.201420 2.707988 4.318881 8.163269 8.408105 5.547384 2.036179 7.561683 8.409938 4.146459 9.324573 9.436599 3.254387 4.508131 6.721327 2.344611 8.753298 6.226750 2.362428 8.048708 9.447824 5.101177 10.261880 10.442184 3.725497 3.826938 0.000000 C20H14O3 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 0 288.2121999999998 AuxInfo=1/0/N:22,21,15,19,18,20,23,16,14,11,13,7,17,9,8,10,6,12,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:37OOOCCC3C3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s6;s7s8;s6;s8;s2s10;s10;s9;s7;s11s13;s3s12;s11;s14s18;s13;s14;s15s21;s17s20;s4;s5;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5529293 0.1903423 0.1521198 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= 13861 NPrTT= 72156 LenC2= 12236 LenP2D= 39943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.78D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 250 250 251 251 251 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -994.617718824430 -994.679404393262 -0.061685568832 -994.848897007832 -0.169492614571 -994.869246990618 -0.020349982786 -994.880114420808 -0.010867430190 -994.882834283444 -0.002719862637 -994.882852023054 -0.000017739610 -994.882863765175 -0.000011742121 -994.882847593663 0.000016171512 -994.882847911662 -0.000000317999 -994.882847848580 0.000000063082 -994.882848136259 -0.000000287680 -994.882848154401 -0.000000018142 -994.882848154847 -0.000000000446 -994.882848154872 -0.000000000025 -994.882848154935 -0.000000000063 -994.882848155 16 9.900743482995e+02 -5.949590418994e+03 2.149366495410e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567073378. IVT= 222352 IEndB= 222352 NGot= 4160749568 MDV= 3602363051 LenX= 3602363051 LenY= 3602296046 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= 33411 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 4160748936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862094. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 1.30D+03 2.25D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 2.20D+02 1.80D+00. 111 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 1.64D+00 8.96D-02. 111 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 1.01D-03 2.12D-03. 93 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 1.89D-07 3.15D-05. 16 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 4.02D-11 6.39D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 9.55D-15 6.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 556 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 387.745 -6.679 241.167 3.966 0.972 108.869 801.077 -12.874 530.898 8.014 -4.222 195.615 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2928.400S 2017-05-18T02:22:52.000+02:00 -18.77285 -18.76964 -18.76821 -9.96873 -9.96762 -9.95816 -9.95560 -9.92415 -9.92399 -9.92378 -9.92317 -9.92315 -9.92287 -9.92233 -9.92188 -9.91387 -9.91384 -9.91345 -9.91297 -9.91294 -9.91237 -9.91150 -9.90976 -0.95254 -0.94240 -0.92924 -0.81416 -0.78945 -0.75677 -0.73867 -0.71489 -0.70855 -0.68002 -0.66960 -0.65346 -0.62482 -0.59448 -0.58583 -0.57437 -0.56154 -0.54646 -0.51838 -0.49122 -0.48004 -0.47560 -0.47244 -0.46409 -0.45715 -0.43902 -0.43665 -0.41973 -0.40986 -0.39770 -0.39267 -0.38313 -0.37908 -0.37043 -0.36831 -0.36392 -0.35332 -0.34995 -0.34668 -0.33221 -0.32366 -0.31994 -0.31079 -0.30890 -0.29656 -0.28956 -0.28843 -0.27931 -0.25837 -0.24571 -0.23978 -0.23402 -0.22385 -0.21233 -0.19864 -0.19797 -0.08527 -0.08054 -0.05581 -0.03002 -0.01399 0.02164 0.03814 0.04155 0.05849 0.07061 0.08451 0.09812 0.09887 0.10238 0.10736 0.11140 0.11611 0.12005 0.12227 0.12905 0.13928 0.14454 0.15210 0.15679 0.16790 0.17670 0.17979 0.18873 0.19002 0.19750 0.20404 0.21473 0.21689 0.22690 0.23183 0.23468 0.24449 0.25180 0.25824 0.26076 0.27418 0.27590 0.28554 0.28810 0.29000 0.29418 0.30166 0.30328 0.31362 0.31572 0.32115 0.33433 0.33918 0.34078 0.34525 0.35155 0.35466 0.35614 0.36063 0.36373 0.36833 0.37074 0.37682 0.38313 0.38561 0.39477 0.39591 0.40576 0.40922 0.41257 0.41592 0.42468 0.43025 0.43496 0.43988 0.44724 0.45554 0.46433 0.47701 0.48682 0.49262 0.49644 0.50578 0.51549 0.52629 0.53409 0.54539 0.55125 0.56844 0.58148 0.58937 0.59964 0.61246 0.61490 0.62478 0.62782 0.63488 0.64583 0.64920 0.66729 0.67316 0.68861 0.70103 0.70838 0.72566 0.73092 0.75152 0.77574 0.78823 0.79946 0.81108 0.82124 0.83377 0.84699 0.86951 0.87376 0.89902 0.91057 0.93348 0.94515 0.95351 0.96121 0.98612 0.98882 1.00085 1.00543 1.01113 1.01470 1.02494 1.03637 1.05019 1.05726 1.09623 1.10789 1.12423 1.14492 1.15196 1.16989 1.18597 1.18861 1.21142 1.21294 1.23447 1.26996 1.27839 1.28733 1.33211 1.35823 1.38568 1.41367 1.42872 1.43944 1.46388 1.64791 1.68601 1.74747 22.25016 22.45589 22.49419 22.51813 22.53983 22.57485 22.59863 22.60655 22.62784 22.63642 22.65862 22.67634 22.70847 22.71327 22.73551 22.76507 22.77394 22.79037 22.80564 22.84671 41.49714 41.50014 41.51785 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 O O O C C C 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 -0.289903 -0.430419 -0.413770 -0.357927 -0.393989 0.290926 0.478311 0.034486 0.037955 0.231857 0.499454 -0.339132 0.443223 0.461323 -0.457711 -0.792231 -0.226736 -0.504512 -0.485529 -0.383506 -0.455434 -0.248369 -0.190867 0.267768 0.232857 0.227147 0.245186 0.246229 0.184000 0.244437 0.238940 0.236719 0.242736 0.230390 0.229370 0.331880 0.334838 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 C C C C C C C C C C C C C C C C C C C C -0.289903 -0.098538 -0.078931 -0.090159 -0.161132 0.290926 0.478311 0.034486 0.037955 0.231857 0.499454 -0.111985 0.443223 0.461323 -0.212525 -0.546001 -0.042736 -0.260075 -0.246589 -0.146788 -0.212698 -0.017979 0.038503 0.00000 -1.59362655e-01 -1.85962069e-01 -7.99680535e-01 3.87744847e+02 -6.67851258e+00 2.41167158e+02 3.96604428e+00 9.71670811e-01 1.08868986e+02 0.0002 0.0005 0.0005 4.8549 7.6037 10.7882 41.7831 58.5996 71.5941 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.7459 58.5861 71.5847 126.1678 132.2731 161.6553 167.5565 208.5799 233.8415 240.5746 256.7544 287.4650 300.3307 326.1134 348.8924 365.2045 371.6518 395.2438 426.1240 454.1996 464.1064 502.5970 505.7981 511.0366 537.3442 556.3763 561.9643 584.1351 609.1125 630.9665 637.1043 651.1047 700.6755 715.3745 750.3874 751.7812 769.9109 778.2213 791.9741 809.3604 820.7006 840.4032 852.2371 866.8273 902.8501 917.8949 931.0912 947.6555 957.9516 968.8370 979.4287 987.3398 989.5961 993.7344 1037.4413 1040.2847 1055.3666 1082.5978 1109.9673 1129.4662 1163.8517 1167.8201 1173.5552 1176.2988 1199.4870 1202.4326 1230.9415 1239.6466 1253.1024 1285.9483 1290.7482 1294.7107 1312.4431 1335.3568 1354.9665 1363.9322 1375.0899 1401.8977 1410.1227 1418.3402 1431.4279 1440.4053 1446.9905 1472.4613 1496.4220 1522.7199 1588.7298 1600.1633 1621.7083 1625.6445 1661.8338 2906.2688 2933.6009 3102.1366 3118.3851 3121.4395 3123.1456 3124.8194 3132.1312 3132.6559 3147.0411 3159.7084 3162.0637 3511.2684 3517.5963 5.7454 5.2193 5.0695 5.4398 5.8388 5.3486 5.7601 4.5143 5.1541 4.8791 1.1522 1.2015 4.0475 6.8589 4.3623 5.4409 5.2838 4.4478 4.6804 4.9312 5.6166 4.2301 6.0235 4.5596 4.1659 4.4313 4.7636 5.8148 5.8053 5.2489 5.6778 4.3828 4.3780 5.7043 3.7634 3.8324 1.6688 2.6093 4.0586 3.0468 3.3865 3.3796 1.8268 4.8243 2.7904 1.5127 1.8401 5.8980 3.3364 4.4498 1.3718 1.7866 2.2170 1.6043 2.3950 1.7169 1.5927 1.9687 2.0925 1.8297 1.2220 1.1558 1.1707 1.3798 1.2367 1.4573 1.5725 1.4881 1.5648 2.2909 1.2016 1.5967 2.2702 1.5587 1.7190 4.3544 1.9306 2.7105 5.7642 1.9567 4.4100 2.6330 5.0253 3.8335 4.0611 6.3367 7.9644 6.1941 7.0358 7.3357 7.2112 1.0830 1.0835 1.0893 1.0885 1.0884 1.0884 1.0864 1.0921 1.0919 1.0984 1.0991 1.0977 1.0657 1.0659 0.0059 0.0106 0.0153 0.0510 0.0602 0.0824 0.0953 0.1157 0.1661 0.1664 0.0448 0.0585 0.2151 0.4298 0.3129 0.4276 0.4300 0.4094 0.5007 0.5994 0.7128 0.6296 0.9079 0.7016 0.7087 0.8082 0.8864 1.1690 1.2690 1.2312 1.3578 1.0947 1.2664 1.7200 1.2485 1.2762 0.5828 0.9311 1.4998 1.1759 1.3439 1.4063 0.7818 2.1357 1.3401 0.7509 0.9399 3.1207 1.8039 2.4609 0.7753 1.0262 1.2792 0.9334 1.5187 1.0947 1.0452 1.3595 1.5189 1.3752 0.9752 0.9288 0.9499 1.1249 1.0484 1.2414 1.4038 1.3474 1.4477 2.2320 1.1795 1.5769 2.3039 1.6376 1.8595 4.7726 2.1508 3.1386 6.7531 2.3191 5.3239 3.2187 6.1993 4.8970 5.3580 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