Gaussian 09 GINC-KIMIK2019 CBGUSER 000271957 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 364.33459999999974 0 1 AuxInfo=1/0/N:28,27,21,22,24,25,26,23,20,19,13,14,17,15,16,12,10,11,5,6,8,9,7,18,3,4,2,1/E:(3,4)(5,6)(11,12)(14,15)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,27.1/rA:44SO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s3s5s6;s1s5;s1s6;;s10;s10;s5;s6;s8;s9;s11;s2s4s11;s10;s12;s13;s14;s12;s15s21;s16s22;s17s20;s19;s23s27;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s4;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24521.inp" -scrdir="/scratch/" chk=000271957.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 000271957 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 32 16 14 14 12 12 12 12 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 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 4 4 5 5 5 6 6 6 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 23 24 25 26 27 27 28 8 9 18 4 7 18 42 7 8 13 7 9 14 15 16 11 12 19 17 18 20 23 21 29 22 30 24 31 25 32 26 33 27 34 26 35 24 36 25 37 28 38 39 40 41 28 43 44 1.759 1.7568 1.2039 1.3649 1.3076 1.4326 1.0301 1.4858 1.4026 1.4036 1.4832 1.4021 1.4044 1.3948 1.3961 1.4332 1.4207 1.432 1.376 1.5025 1.4307 1.432 1.3976 1.0923 1.3969 1.0903 1.3989 1.0902 1.3977 1.0909 1.423 1.0917 1.3719 1.0915 1.3729 1.0905 1.3995 1.0896 1.4003 1.0894 1.3716 1.0894 1.0892 1.0896 1.0895 1.4261 1.0903 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 8 4 3 3 18 7 7 8 7 7 9 3 3 5 1 1 5 1 1 6 11 11 12 10 10 17 10 10 20 5 5 21 6 6 22 8 8 24 9 9 25 11 11 26 2 2 4 10 10 27 12 12 26 13 13 24 14 14 25 12 12 28 15 15 21 16 16 22 17 17 20 19 19 28 23 23 27 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 9 7 18 42 42 8 13 13 9 14 14 5 6 6 5 15 15 6 16 16 12 19 19 17 18 18 20 23 23 21 29 29 22 30 30 24 31 31 25 32 32 26 33 33 4 11 11 27 34 34 26 35 35 24 36 36 25 37 37 28 38 38 21 39 39 22 40 40 20 41 41 28 43 43 27 44 44 102.0871 122.2462 118.2529 121.5806 119.6385 119.3716 121.5657 119.0491 119.793 121.4928 118.7109 115.2461 128.3715 116.3189 120.5927 117.9621 121.4361 120.2618 118.1867 121.5479 118.3252 122.6529 119.021 121.0873 119.9914 118.8902 119.5357 119.2429 121.2211 119.8405 119.6875 120.462 120.0774 120.1022 119.8079 119.004 120.8876 120.1082 119.0435 120.7699 120.1826 120.1638 120.9189 118.9163 124.0614 125.5038 110.3913 120.4278 119.207 120.3605 120.6288 118.6155 120.7552 120.4263 119.6643 119.9086 120.3642 119.8036 119.8316 120.4772 118.6165 120.906 120.2421 119.7775 119.9802 120.1473 119.8645 119.9809 120.2515 118.7254 121.0227 120.56 120.72 118.7196 120.2671 120.9926 118.7398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D116 9 9 8 8 7 7 4 4 3 3 42 42 8 8 13 13 7 7 13 13 7 7 8 8 9 9 14 14 7 7 14 14 7 7 9 9 1 1 5 5 1 1 6 6 12 12 19 19 11 11 19 19 11 11 12 12 10 10 18 18 10 10 17 17 10 10 23 23 10 10 20 20 5 5 29 29 6 6 30 30 8 8 31 31 9 9 32 32 11 11 33 33 10 10 34 34 12 12 35 35 13 13 36 36 14 14 37 37 12 12 38 38 19 19 43 43 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 27 27 27 27 8 8 9 9 4 4 7 7 18 18 18 18 7 7 7 7 8 8 8 8 13 13 13 13 7 7 7 7 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 11 11 11 11 12 12 12 12 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 24 24 24 24 25 25 25 25 28 28 28 28 28 28 28 28 5 15 6 16 18 42 5 6 2 11 2 11 3 6 3 6 1 15 1 15 21 29 21 29 3 5 3 5 1 16 1 16 22 30 22 30 24 31 24 31 25 32 25 32 17 18 17 18 20 23 20 23 27 34 27 34 26 33 26 33 2 4 2 4 26 35 26 35 28 38 28 38 24 36 24 36 25 37 25 37 21 39 21 39 22 40 22 40 20 41 20 41 28 43 28 43 17 41 17 41 15 39 15 39 16 40 16 40 27 44 27 44 23 44 23 44 30.8571 -150.2199 -29.1715 150.1526 -176.2246 12.1427 -176.0851 0.8815 8.0785 -174.2084 179.8785 -2.4084 136.8588 -40.4882 -41.7884 140.8645 0.5062 -178.3789 179.1877 0.3026 178.3049 -0.5484 -0.3466 -179.1999 -134.5725 42.3665 46.0885 -136.9725 -3.7092 176.9898 175.6481 -3.6529 -177.4435 3.8401 3.2105 -175.5058 -178.8476 1.3068 0.0659 -179.7797 -177.9095 1.3696 1.4055 -179.3154 1.0677 179.0175 -178.5919 -0.6421 -0.595 179.6183 179.0772 -0.7094 -179.7552 1.0257 0.5875 -178.6316 -0.849 178.785 -178.8209 0.8131 -103.2109 79.1163 74.7837 -102.889 -0.0816 -179.8085 179.7007 -0.0261 0.3208 -179.8571 -179.4621 0.3599 0.0268 -179.6612 178.8712 -0.8168 -0.5917 179.6823 178.1284 -1.5975 -0.3913 179.7768 179.4555 -0.3764 1.3018 -179.6859 -177.9816 1.0307 0.1434 179.9077 -179.4979 0.2664 -0.0653 -179.8379 179.1447 -0.6279 0.3215 -179.4373 -179.9575 0.2837 0.3479 -179.8205 -179.9649 -0.1333 -1.7056 179.2833 178.0203 -0.9908 0.2055 179.9471 -179.6124 0.1292 -0.3381 179.9145 179.439 -0.3084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 264 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 44 44 44 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= 20910 NPrTT= 107588 LenC2= 17207 LenP2D= 52762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.20D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00503 0.01163 0.01306 0.01485 0.01548 0.01606 0.01665 0.01705 0.01716 0.01761 0.01808 0.01826 0.01904 0.01917 0.01933 0.01955 0.01979 0.01998 0.02043 0.02078 0.02085 0.02094 0.02096 0.02098 0.02101 0.02103 0.02107 0.02112 0.02115 0.02115 0.02119 0.02132 0.02135 0.02144 0.02160 0.02207 0.02239 0.02283 0.02669 0.04660 0.05704 0.15349 0.15603 0.15926 0.15988 0.15990 0.15995 0.15996 0.15998 0.15998 0.15999 0.15999 0.16001 0.16001 0.16007 0.16065 0.16136 0.20334 0.21796 0.21997 0.21999 0.22082 0.22227 0.22416 0.22606 0.22671 0.22915 0.23535 0.23825 0.24058 0.24554 0.24659 0.24709 0.24957 0.25067 0.25309 0.26127 0.28618 0.29033 0.32083 0.32789 0.33629 0.34549 0.34622 0.34698 0.34742 0.34749 0.34764 0.34785 0.34790 0.34861 0.34865 0.34872 0.34876 0.34888 0.34905 0.34941 0.37323 0.38794 0.38906 0.39325 0.39772 0.40307 0.40776 0.41121 0.41611 0.41679 0.42305 0.42615 0.44138 0.44298 0.44811 0.45117 0.45651 0.45852 0.45914 0.46268 0.46306 0.48196 0.48376 0.48694 0.49632 0.51444 0.52517 0.68648 0.92306 RFO step: Lambda=-2.57222513D-07. 1 2 3 0.00155760 0.00000125 0.00000000 0.00000061 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 D116 3.46698 3.45001 2.38075 2.60971 2.51560 2.66831 1.94787 2.81060 2.68354 2.68963 2.82195 2.69295 2.69983 2.67312 2.67482 2.73670 2.74622 2.71857 2.65252 2.85528 2.70865 2.71099 2.65779 2.06716 2.65998 2.06998 2.66422 2.06956 2.66233 2.06982 2.69312 2.06896 2.64045 2.06856 2.63815 2.07224 2.67836 2.06916 2.67524 2.06878 2.63678 2.07236 2.06974 2.06927 2.06902 2.70192 2.07005 2.06964 1.75027 2.10103 2.09594 2.11581 2.06880 2.12347 2.09681 2.06246 2.11724 2.11592 2.04883 1.99539 2.21575 2.07199 2.12475 2.04189 2.11507 2.12878 2.04060 2.11379 2.06458 2.15874 2.05895 2.09367 2.16916 2.02033 2.08908 2.08517 2.10868 2.11157 2.05460 2.11677 2.12106 2.08189 2.07915 2.08901 2.09330 2.10087 2.09720 2.08754 2.09808 2.11612 2.06579 2.10123 2.14874 2.14678 1.98369 2.11336 2.08912 2.07982 2.10698 2.07277 2.10327 2.09471 2.09208 2.09640 2.09222 2.09082 2.10009 2.11184 2.06940 2.10185 2.09353 2.08833 2.10131 2.08981 2.09077 2.10210 2.09349 2.08665 2.10299 2.10591 2.08953 2.08767 2.08978 2.10208 2.09111 0.46195 -2.73741 -0.42633 2.70849 -3.04205 0.17872 -3.04959 0.10340 0.20427 -3.03052 -3.01438 0.03401 2.59016 -0.56182 -0.51879 2.61241 -0.03018 -3.11160 3.07939 -0.00203 3.10981 -0.00826 -0.00026 -3.11834 -2.55363 0.59981 0.64192 -2.48783 -0.03908 3.10957 3.05056 -0.08398 -3.12012 0.07178 0.07338 -3.01790 -3.08183 0.06493 0.00234 -3.13409 -3.10257 0.01005 0.03231 -3.13825 0.07338 -3.07750 -3.02129 0.11101 -0.03311 3.13259 3.06429 -0.05320 3.13858 0.04253 0.04376 -3.05228 -0.06044 3.09118 3.08968 -0.04189 -2.41870 0.81598 0.71395 -2.33456 -0.02156 3.13954 3.09560 -0.02649 0.02268 -3.13403 -3.09453 0.03194 0.00224 -3.13983 3.11947 -0.02260 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-0.00022 0.00031 0.00005 0.00040 0.00014 0.00013 -0.00013 0.00003 -0.00023 0.00019 -0.00014 0.00010 -0.00023 0.00001 -0.00004 0.00011 0.00006 -0.00011 -0.00001 0.00016 0.00026 0.00024 0.00001 0.00036 0.00013 -0.00010 -0.00008 -0.00005 -0.00003 -0.00011 0.00014 -0.00027 -0.00002 0.00001 0.00013 0.00027 0.00040 0.00029 0.00038 -0.00001 0.00007 -0.00026 -0.00038 0.00008 -0.00004 0.00005 0.00003 -0.00005 -0.00007 0.00009 -0.00017 0.00032 0.00006 -0.00025 -0.00016 -0.00020 -0.00011 0.00011 0.00002 0.00002 -0.00007 3.46692 3.45002 2.38069 2.60965 2.51540 2.66841 1.94790 2.81064 2.68354 2.68955 2.82194 2.69282 2.69965 2.67294 2.67468 2.73688 2.74628 2.71877 2.65240 2.85531 2.70853 2.71100 2.65779 2.06716 2.65999 2.06998 2.66425 2.06951 2.66239 2.06978 2.69305 2.06890 2.64031 2.06847 2.63805 2.07221 2.67824 2.06911 2.67514 2.06873 2.63661 2.07231 2.06970 2.06924 2.06900 2.70190 2.07001 2.06962 1.75027 2.10092 2.09599 2.11574 2.06879 2.12346 2.09689 2.06241 2.11732 2.11578 2.04891 1.99553 2.21554 2.07208 2.12465 2.04191 2.11515 2.12866 2.04065 2.11385 2.06455 2.15884 2.05889 2.09372 2.16916 2.02027 2.08902 2.08516 2.10875 2.11158 2.05468 2.11668 2.12100 2.08193 2.07918 2.08898 2.09340 2.10080 2.09712 2.08765 2.09806 2.11603 2.06586 2.10126 2.14882 2.14662 1.98380 2.11338 2.08913 2.07978 2.10702 2.07286 2.10315 2.09472 2.09204 2.09643 2.09224 2.09080 2.10009 2.11184 2.06953 2.10171 2.09354 2.08827 2.10137 2.08982 2.09074 2.10211 2.09361 2.08669 2.10282 2.10588 2.08959 2.08764 2.08987 2.10196 2.09114 0.46255 -2.73684 -0.42692 2.70837 -3.04238 0.17882 -3.04789 0.10302 0.20412 -3.03042 -3.01495 0.03369 2.58875 -0.56133 -0.52052 2.61259 -0.03079 -3.11218 3.07909 -0.00230 3.11033 -0.00800 -0.00005 -3.11838 -2.55191 0.59935 0.64321 -2.48870 -0.03850 3.10965 3.05153 -0.08350 -3.12024 0.07155 0.07287 -3.01853 -3.08158 0.06513 0.00255 -3.13393 -3.10322 0.00955 0.03213 -3.13828 0.07301 -3.07797 -3.02182 0.11038 -0.03298 3.13281 3.06456 -0.05283 3.13822 0.04247 0.04325 -3.05250 -0.06013 3.09123 3.09009 -0.04175 -2.41857 0.81584 0.71399 -2.33479 -0.02137 3.13940 3.09569 -0.02672 0.02269 -3.13407 -3.09442 0.03200 0.00213 -3.13983 3.11962 -0.02234 -0.01042 -3.14150 3.08105 -0.05002 -0.00042 -3.13647 3.13603 -0.00002 0.03314 3.14068 -3.07947 0.02807 0.00471 -3.12517 3.13635 0.00647 -0.00262 -3.13058 3.09336 -0.03460 0.03636 -3.11706 -3.12474 0.00502 -0.00189 3.13411 3.14007 -0.00711 -0.04382 3.13205 3.08720 -0.02012 0.01874 3.13802 -3.10740 0.01188 -0.02925 3.13452 3.09873 -0.02069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000022 0.005799 0.001558 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.298842e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 4 4 5 5 5 6 6 6 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 23 24 25 26 27 27 28 8 9 18 4 7 18 42 7 8 13 7 9 14 15 16 11 12 19 17 18 20 23 21 29 22 30 24 31 25 32 26 33 27 34 26 35 24 36 25 37 28 38 39 40 41 28 43 44 1.8346 1.8257 1.2598 1.381 1.3312 1.412 1.0308 1.4873 1.4201 1.4233 1.4933 1.425 1.4287 1.4146 1.4155 1.4482 1.4532 1.4386 1.4037 1.5109 1.4334 1.4346 1.4064 1.0939 1.4076 1.0954 1.4098 1.0952 1.4088 1.0953 1.4251 1.0948 1.3973 1.0946 1.396 1.0966 1.4173 1.095 1.4157 1.0947 1.3953 1.0966 1.0953 1.095 1.0949 1.4298 1.0954 1.0952 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 8 4 3 3 18 7 7 8 7 7 9 3 3 5 1 1 5 1 1 6 11 11 12 10 10 17 10 10 20 5 5 21 6 6 22 8 8 24 9 9 25 11 11 26 2 2 4 10 10 27 12 12 26 13 13 24 14 14 25 12 12 28 15 15 21 16 16 22 17 17 20 19 19 28 23 23 27 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 9 7 18 42 42 8 13 13 9 14 14 5 6 6 5 15 15 6 16 16 12 19 19 17 18 18 20 23 23 21 29 29 22 30 30 24 31 31 25 32 32 26 33 33 4 11 11 27 34 34 26 35 35 24 36 36 25 37 37 28 38 38 21 39 39 22 40 40 20 41 41 28 43 43 27 44 44 100.2833 120.38 120.0883 121.2268 118.5336 121.6657 120.1383 118.1705 121.3089 121.2333 117.3891 114.3274 126.9533 118.7162 121.7389 116.9917 121.1847 121.97 116.9177 121.1111 118.2917 123.6868 117.9692 119.9583 124.2836 115.7561 119.6955 119.4715 120.8184 120.9843 117.7199 121.2818 121.5279 119.2836 119.1268 119.6916 119.937 120.3707 120.1607 119.6074 120.2109 121.2448 118.3613 120.3914 123.1135 123.0014 113.6573 121.0868 119.6977 119.1649 120.721 118.7608 120.5087 120.0181 119.8672 120.1147 119.8753 119.7953 120.3265 120.9994 118.5679 120.427 119.9506 119.6526 120.396 119.7371 119.7921 120.4414 119.9484 119.556 120.4922 120.6596 119.7215 119.6144 119.7353 120.4404 119.8119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 9 9 8 8 7 7 4 4 3 3 42 42 8 8 13 13 7 7 13 13 7 7 8 8 9 9 14 14 7 7 14 14 7 7 9 9 1 1 5 5 1 1 6 6 12 12 19 19 11 11 19 19 11 11 12 12 10 10 18 18 10 10 17 17 10 10 23 23 10 10 20 20 5 5 29 29 6 6 30 30 8 8 31 31 9 9 32 32 11 11 33 33 10 10 34 34 12 12 35 35 13 13 36 36 14 14 37 37 12 12 38 38 19 19 43 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 27 27 27 8 8 9 9 4 4 7 7 18 18 18 18 7 7 7 7 8 8 8 8 13 13 13 13 7 7 7 7 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 11 11 11 11 12 12 12 12 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 24 24 24 24 25 25 25 25 28 28 28 28 28 28 28 5 15 6 16 18 42 5 6 2 11 2 11 3 6 3 6 1 15 1 15 21 29 21 29 3 5 3 5 1 16 1 16 22 30 22 30 24 31 24 31 25 32 25 32 17 18 17 18 20 23 20 23 27 34 27 34 26 33 26 33 2 4 2 4 26 35 26 35 28 38 28 38 24 36 24 36 25 37 25 37 21 39 21 39 22 40 22 40 20 41 20 41 28 43 28 43 17 41 17 41 15 39 15 39 16 40 16 40 27 44 27 44 23 44 23 26.4678 -156.8418 -24.4271 155.1851 -174.2964 10.2399 -174.7287 5.9245 11.7039 -173.6362 -172.7113 1.9487 148.4051 -32.1902 -29.7247 149.6801 -1.7292 -178.2818 176.4361 -0.1165 178.1792 -0.4732 -0.0151 -178.6675 -146.3121 34.3666 36.7791 -142.5422 -2.2389 178.165 174.7843 -4.8118 -178.7699 4.1129 4.2045 -172.9127 -176.576 3.72 0.134 -179.5701 -177.7644 0.5757 1.8513 -179.8086 4.2046 -176.328 -173.1073 6.3601 -1.8968 179.4842 175.5708 -3.0482 179.8275 2.4371 2.5075 -174.8829 -3.4628 177.1113 177.0258 -2.4001 -138.5812 46.752 40.9065 -133.7603 -1.2353 179.8824 177.3647 -1.5176 1.2996 -179.5668 -177.3035 1.8301 0.1283 -179.8987 178.7324 -1.2946 -0.6108 -179.9952 176.5109 -2.8735 -0.0185 -179.702 179.6842 0.0007 1.905 179.9393 -176.425 1.6093 0.2693 -179.0664 179.6837 0.348 -0.1667 -179.3908 177.2374 -1.9867 2.0983 -178.5724 -179.039 0.2903 -0.1111 179.57 179.916 -0.4029 -2.5158 179.4628 176.8653 -1.1561 1.0881 179.8042 -178.0294 0.6867 -1.6819 179.5939 177.5431 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.33459999999974 AuxInfo=1/0/N:28,27,21,22,24,25,26,23,20,19,13,14,17,15,16,12,10,11,5,6,8,9,7,18,3,4,2,1/E:(3,4)(5,6)(11,12)(14,15)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,27.1/rA:44SO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s3s5s6;s1s5;s1s6;;s10;s10;s5;s6;s8;s9;s11;s2s4s11;s10;s12;s13;s14;s12;s15s21;s16s22;s17s20;s19;s23s27;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s4;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.790310 0.000000 4.137608 2.764907 0.000000 4.976441 2.331029 1.364928 0.000000 2.751827 4.901784 2.361003 3.655173 0.000000 2.744971 5.112054 2.513423 2.956594 2.522168 0.000000 3.034498 4.067419 1.307562 2.340354 1.485751 1.483184 0.000000 1.758972 6.121602 3.530274 4.719793 1.402616 2.967477 2.493796 0.000000 1.756770 6.293820 3.637529 4.146434 2.986160 1.402123 2.496471 2.733927 0.000000 7.347824 3.401880 4.405358 3.178420 6.641996 5.645807 5.364358 7.497360 6.533354 0.000000 7.195984 2.410025 3.683744 2.410367 6.033641 5.165637 4.749528 7.084004 6.282144 1.433151 0.000000 8.494465 4.660140 5.741369 4.451426 7.966807 6.724958 6.629378 8.786957 7.558779 1.420737 2.450429 0.000000 4.048465 4.880791 2.904837 4.247137 1.403594 3.734631 2.522069 2.418523 4.348432 7.255353 6.474526 8.621876 0.000000 4.039885 5.302203 3.154976 3.099292 3.715903 1.404363 2.519578 4.309952 2.414550 5.508520 4.915294 6.394883 4.721383 0.000000 2.709310 7.119326 4.709238 5.979531 2.440006 4.326872 3.787631 1.394836 3.984426 8.748720 8.323040 10.071737 2.811868 5.627744 0.000000 2.711527 7.392207 4.857863 5.124350 4.348896 2.442025 3.790135 3.987208 1.396115 7.162794 7.018610 7.999290 5.678904 2.808603 5.098673 0.000000 8.192528 3.163739 4.585101 3.329636 6.900013 5.887195 5.588129 8.034705 7.097104 2.446191 1.376019 2.818770 7.243542 5.346352 9.281974 7.723785 0.000000 6.280450 1.203936 2.401351 1.432572 4.749196 4.385087 3.621038 5.891974 5.565498 2.542509 1.502539 3.831732 5.048724 4.427221 7.050115 6.534937 2.479683 0.000000 6.690975 3.679170 4.264738 3.324606 6.259712 5.499955 5.137518 6.930470 6.168788 1.432011 2.513802 2.458283 6.958759 5.692732 8.113696 6.872452 3.766663 2.958446 0.000000 9.367920 5.089145 6.359378 5.009105 8.645505 7.294223 7.255806 9.579293 8.255368 2.463662 2.806119 1.430743 9.213547 6.722679 10.887868 8.630392 2.424553 4.308210 3.767148 0.000000 4.538729 6.076317 4.250692 5.607090 2.423982 4.879920 3.796878 2.780135 5.222840 8.538448 7.805673 9.925284 1.397631 5.944834 2.426444 6.506745 8.601202 6.355019 8.134274 10.564621 0.000000 4.534566 6.562043 4.499413 4.311708 4.871901 2.426904 3.795430 5.191762 2.778928 6.237978 5.819903 6.906061 5.962295 1.396890 6.461894 2.424949 6.144519 5.589952 6.447117 7.172106 7.094051 0.000000 8.979847 5.802071 6.708564 5.500786 8.800859 7.522064 7.508518 9.462793 8.157420 2.461041 3.761208 1.431966 9.558217 7.292185 10.727234 8.495910 4.250689 5.003504 2.815026 2.494290 10.809723 7.667484 0.000000 4.013654 7.091373 4.991309 6.345577 2.804797 5.119791 4.289905 2.407245 5.078563 9.208810 8.634142 10.583265 2.427550 6.327749 1.398936 6.265584 9.526734 7.241602 8.650174 11.330208 1.399474 7.311267 11.342564 0.000000 4.013574 7.498112 5.199144 5.180859 5.130871 2.808579 4.290967 5.066600 2.407812 7.014304 6.801978 7.681576 6.370711 2.426843 6.245753 1.397748 7.289272 6.533701 6.984706 8.114612 7.342861 1.400268 8.247433 7.292005 0.000000 9.237828 4.494615 5.885937 4.567189 8.187928 6.935002 6.817294 9.253391 8.055737 2.831113 2.426160 2.435865 8.617092 6.264033 10.541544 8.510137 1.423031 3.796871 4.262642 1.372917 9.983810 6.829904 3.746944 10.864707 7.939762 0.000000 7.298793 5.008695 5.470471 4.602426 7.274048 6.430164 6.208488 7.761659 6.880531 2.433672 3.757743 2.816717 8.067176 6.656635 8.909059 7.438393 4.879753 4.330341 1.371915 4.247347 9.174111 7.232578 2.426328 9.553489 7.588901 5.077928 0.000000 8.451076 5.942143 6.596798 5.560530 8.502772 7.394228 7.330255 9.014547 7.858284 2.822280 4.254795 2.433963 9.318588 7.404077 10.212967 8.242459 5.079290 5.197911 2.430150 3.744262 10.480741 7.811225 1.371603 10.887368 8.203941 4.869703 1.426146 0.000000 4.915042 4.191412 2.707102 3.920742 2.163781 4.045659 2.740757 3.409539 4.935773 6.892034 5.955794 8.242644 1.092333 4.789899 3.904118 6.242772 6.601616 4.502596 6.766364 8.716090 2.166683 6.119790 9.286939 3.419223 6.746167 8.007393 7.976041 9.172183 0.000000 4.907942 4.726238 3.006247 2.754972 4.008613 2.167268 2.745881 4.883226 3.406526 5.188192 4.361040 6.059056 4.756551 1.090343 6.168586 3.898253 4.592447 3.893091 5.603769 6.210515 6.063848 2.157403 7.119642 6.669240 3.412453 5.567634 6.699770 7.392784 4.574920 0.000000 2.847283 8.087198 5.638087 6.849785 3.429520 4.984496 4.660067 2.166889 4.355800 9.494412 9.175907 10.784148 3.902061 6.291076 1.090210 5.276796 10.174920 7.962288 8.770699 11.659253 3.414329 6.959252 11.341780 2.162337 6.532123 11.390564 9.448502 10.744834 4.994324 6.949821 0.000000 2.850449 8.324478 5.761104 6.087080 5.012553 3.430855 4.662679 4.368411 2.167402 7.992974 7.962604 8.799695 6.350068 3.899408 5.290490 1.090927 8.724012 7.485582 7.578991 9.503893 7.016582 3.414311 9.169818 6.567077 2.162655 9.472594 8.006769 8.807256 7.029032 4.988813 5.242219 0.000000 8.358969 3.141230 4.572971 3.486387 6.789921 5.927792 5.555904 8.022316 7.237467 3.442060 2.151475 3.910193 6.973767 5.322746 9.219642 7.913033 1.091664 2.689753 4.661510 3.401341 8.317355 6.198883 5.342140 9.343137 7.445722 2.172338 5.860636 6.149878 6.223267 4.417086 10.168665 8.959855 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4.218421 3.042257 1.425046 2.544096 2.809779 0.000000 7.460825 3.677200 4.368355 3.058595 6.567894 5.311001 5.220077 7.521545 6.320802 0.000000 7.502959 2.437975 3.738695 2.447223 6.090201 5.148308 4.798385 7.237536 6.372804 1.448199 0.000000 8.684962 4.883307 5.770303 4.423800 7.957493 6.487357 6.566954 8.879002 7.434395 1.453239 2.490815 0.000000 4.154817 4.826624 2.820896 4.191603 1.423292 3.812656 2.522607 2.439413 4.441230 7.161541 6.449765 8.579975 0.000000 4.149322 5.144902 3.122466 2.975700 3.797174 1.428686 2.546301 4.407119 2.438257 4.919840 4.743341 5.896434 4.854892 0.000000 2.778959 7.298472 4.788838 6.069102 2.469377 4.426498 3.838440 1.414553 4.102877 8.813391 8.471831 10.199415 2.824807 5.768408 0.000000 2.770619 7.473754 4.949730 5.172654 4.433770 2.473607 3.845286 4.098020 1.415456 6.835250 7.060547 7.750735 5.811944 2.816148 5.271521 0.000000 8.732698 2.928343 4.788272 3.571448 7.140259 6.221546 5.878082 8.370845 7.516249 2.469357 1.403651 2.840106 7.348785 5.626941 9.576790 8.147028 0.000000 6.567350 1.259839 2.419941 1.412007 4.784421 4.334115 3.637727 6.025509 5.629332 2.616365 1.510947 3.913212 4.996198 4.232104 7.177820 6.555517 2.469085 0.000000 6.563500 4.180833 4.140744 3.068001 6.054982 4.841530 4.795524 6.809456 5.617724 1.438604 2.545186 2.478404 6.808969 4.754816 8.083373 6.150228 3.806234 3.100618 0.000000 9.754848 5.125558 6.478848 5.112741 8.765096 7.344911 7.370471 9.806551 8.417400 2.496040 2.850163 1.433355 9.249316 6.597496 11.115841 8.734502 2.442627 4.355954 3.791245 0.000000 4.649992 6.044165 4.198751 5.574383 2.462700 4.987246 3.818936 2.818121 5.351378 8.498168 7.798282 9.930374 1.406444 6.111071 2.447795 6.690064 8.685825 6.326431 8.074050 10.616962 0.000000 4.645184 6.409952 4.499405 4.219928 4.977329 2.475007 3.843355 5.318828 2.822513 5.570711 5.634893 6.297249 6.126938 1.407600 6.646653 2.442862 6.444899 5.401935 5.381292 7.001977 7.304789 0.000000 9.016988 6.134774 6.686721 5.403061 8.705013 7.078982 7.327659 9.461073 7.810444 2.494270 3.803655 1.434596 9.471116 6.535123 10.792468 7.957214 4.274433 5.107846 2.834622 2.493896 10.792459 6.719463 0.000000 4.104410 7.182078 5.015361 6.383950 2.848220 5.236648 4.335109 2.442190 5.215347 9.245900 8.716305 10.672592 2.445687 6.498349 1.409843 6.462796 9.715244 7.305188 8.645315 11.481476 1.417328 7.530466 11.399564 0.000000 4.098528 7.468175 5.256402 5.170113 5.239851 2.859891 4.353110 5.198724 2.447897 6.490739 6.733316 7.218515 6.538400 2.443492 6.443510 1.408846 7.669899 6.455437 6.030896 8.077007 7.563398 1.415674 7.428647 7.523636 0.000000 9.785684 4.333275 6.080519 4.782966 8.420276 7.244095 7.088683 9.592835 8.465865 2.867255 2.465046 2.459255 8.719096 6.497293 10.847578 8.924764 1.425139 3.805917 4.301770 1.396046 10.071818 7.086132 3.770323 11.061842 8.296140 0.000000 7.026148 5.568781 5.342967 4.356717 7.017648 5.623914 5.801285 7.570529 6.131748 2.469356 3.814311 2.843473 7.904180 5.534997 8.837293 6.437839 4.935697 4.496563 1.397266 4.275697 9.117052 5.883152 2.443416 9.539027 6.304984 5.129243 0.000000 8.278560 6.423395 6.515485 5.381784 8.302656 6.707524 7.006810 8.888275 7.233630 2.869177 4.316410 2.463105 9.182962 6.377273 10.189213 7.357663 5.132019 5.345962 2.456455 3.771611 10.439447 6.529189 1.395323 10.899631 7.004400 4.920920 1.429795 0.000000 5.009369 3.973695 2.508274 3.765121 2.161199 4.086426 2.697687 3.420792 4.995250 6.704551 5.820946 8.102504 1.093896 4.890373 3.918331 6.338125 6.586447 4.327381 6.547802 8.640459 2.184587 6.248084 9.113689 3.446045 6.876101 7.987786 7.759084 8.971446 0.000000 5.024179 4.437702 2.912356 2.544178 4.079371 2.184485 2.758738 4.967497 3.431867 4.518482 4.084130 5.477633 4.878708 1.095389 6.289140 3.909424 4.791172 3.584167 4.659641 5.985427 6.211282 2.163840 6.318161 6.818822 3.430500 5.706006 5.621474 6.379878 4.671439 0.000000 2.877835 8.316732 5.745233 6.968434 3.457318 5.078476 4.715803 2.178661 4.466097 9.599531 9.365906 10.956665 3.919945 6.422793 1.095165 5.447702 10.515634 8.129109 8.772234 11.938228 3.443352 7.137551 11.449080 2.179066 6.725465 11.749288 9.402180 10.752164 5.013429 7.062340 0.000000 2.863946 8.464776 5.876141 6.171543 5.086349 3.459909 4.718499 4.464561 2.176034 7.750281 8.061583 8.636236 6.470445 3.910948 5.454150 1.095304 9.185275 7.558527 6.953405 9.679502 7.189495 3.437552 8.722971 6.754625 2.176576 9.939080 7.095359 8.008889 7.115063 5.003411 5.409087 0.000000 8.991643 2.635419 4.816538 3.796377 7.105276 6.458838 5.960433 8.422814 7.827832 3.453007 2.151502 3.934887 7.119439 5.900046 9.549792 8.552271 1.094847 2.611169 4.687513 3.435206 8.410256 6.829104 5.369099 9.543388 8.111046 2.192817 5.907869 6.199925 6.248423 4.958526 10.542957 9.616522 0.000000 5.745127 3.756205 3.325867 2.513073 5.119635 4.231410 3.974797 5.863165 4.997352 2.197302 2.796106 3.474391 5.852605 4.438851 7.088990 5.732752 4.182258 2.775682 1.094633 4.682050 7.071316 5.259394 3.927879 7.619500 5.837235 4.961253 2.154366 3.442313 5.653999 4.420088 7.792479 6.521843 4.881881 0.000000 10.689440 6.201110 7.551333 6.178418 9.815690 8.287687 8.402164 10.826599 9.307550 3.483106 3.946624 2.183931 10.330937 7.468737 12.152838 9.516310 3.442148 5.451813 4.659394 1.096584 11.703126 7.732527 2.709662 12.551980 8.773713 2.169287 4.899183 4.100256 9.728269 6.883402 12.953141 10.430962 4.349413 5.625772 0.000000 5.744620 6.282875 4.860314 6.195069 3.451651 5.935493 4.691830 3.913069 6.400977 9.084422 8.265592 10.512658 2.170440 6.969306 3.440249 7.739436 9.041834 6.760783 8.760060 11.106930 1.094952 8.207569 11.453047 2.182894 8.555771 10.455431 9.868191 11.173864 2.519856 6.945459 4.349573 8.265018 8.653063 7.766407 12.200096 0.000000 5.738631 6.734829 5.191483 4.706251 5.914627 3.461536 4.715723 6.355806 3.916807 5.665692 5.722689 6.179757 6.969796 2.170538 7.676357 3.436884 6.336057 5.706622 5.701893 6.717450 8.186873 1.094749 6.609501 8.499153 2.183504 6.809144 6.172969 6.601743 6.973389 2.485227 8.192413 4.345476 6.730537 5.763882 7.347969 9.034934 0.000000 10.028191 7.046724 7.726605 6.415879 9.761286 8.053608 8.363306 10.517455 8.767547 3.480745 4.671509 2.182970 10.526088 7.411114 11.860538 8.815180 4.896167 6.060451 3.931122 2.706855 11.859402 7.477216 1.096648 12.477049 8.185324 4.097886 3.443421 2.167821 10.144142 7.167380 12.508655 9.559525 5.974746 5.024067 2.458849 12.510951 7.246259 0.000000 4.949217 8.139645 6.083078 7.456085 3.943458 6.303978 5.430360 3.433707 6.195927 10.301915 9.761454 11.735185 3.439849 7.564243 2.171438 7.385270 10.744328 8.333181 9.681903 12.543385 2.186159 8.559570 12.455477 1.095257 8.490070 12.104564 10.554576 11.930304 4.357108 7.891764 2.505428 7.581860 10.538120 8.640480 13.618092 2.520883 9.530724 13.537321 0.000000 4.941332 8.453533 6.331230 6.163667 6.307664 3.954822 5.447975 6.178595 3.438613 7.191597 7.539413 7.758360 7.609761 3.438450 7.364940 2.171840 8.417114 7.399094 6.749378 8.592665 8.599140 2.184948 7.831987 8.492718 1.095011 8.910221 6.860052 7.403243 7.959544 4.337040 7.549456 2.504191 8.907816 6.670875 9.187920 9.597657 2.523309 8.486709 9.424243 0.000000 10.740020 4.996871 6.929986 5.683522 9.257106 8.127265 7.954464 10.476678 9.386820 3.961952 3.447694 3.454829 9.465616 7.310485 11.708773 9.829517 2.183838 4.652139 5.396013 2.167693 10.801941 7.870937 4.658241 11.854938 9.135412 1.094879 6.197438 5.894815 8.667527 6.444333 12.638585 10.861813 2.519122 6.038793 2.508319 11.116679 7.500511 4.800655 12.884091 9.718223 0.000000 5.067040 3.248232 2.108460 1.030770 4.064794 2.625791 2.608531 5.023458 3.821002 2.754709 2.556126 4.005146 4.848099 2.403446 6.372528 4.553988 3.727920 2.108724 2.656901 4.821104 6.225875 3.453974 4.831800 6.882023 4.399830 4.722341 3.790446 4.749900 4.572323 2.134778 7.175124 5.564243 4.168020 2.313456 5.824300 6.947373 3.907049 5.830838 7.971932 5.332536 5.676965 0.000000 6.629163 6.174075 5.584671 4.816524 6.955561 5.674462 5.877562 7.322034 5.952190 3.459207 4.702518 3.938551 7.919248 5.802517 8.527112 6.242046 5.914309 5.146497 2.161019 5.370214 9.038491 6.111379 3.431181 9.313715 6.301378 6.199468 1.095426 2.189112 7.912353 6.067819 8.991174 6.762242 6.836293 2.474027 5.975091 9.840909 6.540015 4.343914 10.288324 6.838004 7.274571 4.265369 0.000000 8.805127 7.493844 7.455971 6.380280 9.106018 7.454374 7.849402 9.573718 7.821570 3.964284 5.411600 3.457894 10.053994 7.152366 10.856128 7.815795 6.200522 6.417071 3.442507 4.658000 11.274848 7.159023 2.166766 11.643947 7.474083 5.894275 2.191073 1.095208 9.911139 7.257984 11.339524 8.353865 7.276292 4.336382 4.800849 12.046789 7.223962 2.505613 12.656404 7.754701 6.817160 5.703928 2.515675 0.000000 0.2855419 0.0990443 0.0845915 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= 306 306 306 307 307 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 20910 NPrTT= 107588 LenC2= 17237 LenP2D= 52911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.37D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 307 307 307 307 307 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1504.91838229396 -1504.84746065321 0.070921640754 -1505.20763323995 -0.360172586736 -1505.25121771522 -0.043584475271 -1505.36001208422 -0.108794368999 -1505.36623293025 -0.006220846033 -1505.36821424101 -0.001981310764 -1505.36839163264 -0.000177391626 -1505.36847118274 -0.000079550099 -1505.36835731026 0.000113872477 -1505.36837651376 -0.000019203499 -1505.36836712867 0.000009385089 -1505.36837816127 -0.000011032596 -1505.36837863669 -0.000000475419 -1505.36837863954 -0.000000002856 -1505.36837864011 -0.000000000572 -1505.36837864030 -0.000000000185 -1505.36837864030 0.000000000002 -1505.36837864 18 1.500150541582e+03 -8.470072137518e+03 2.990191623574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329678 IEndB= 329678 NGot= 939524096 MDV= 939313779 LenX= 939313779 LenY= 939210938 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.34867697e-01 -1.89107093e+00 -4.57465362e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 8 7 7 6 6 6 6 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 1 1 -0.010368003 -0.002461555 -0.045097064 -0.014609180 0.066040060 0.030340868 0.000906510 0.012155306 0.008758128 0.006985184 0.003114750 0.001404943 0.010846976 -0.002910257 0.005529012 0.007701419 0.010035642 0.007253759 -0.013065817 -0.001122010 -0.005541811 -0.003071264 0.004246459 0.010235811 0.001793397 -0.004812977 0.003963185 -0.010790576 0.003541155 0.000197240 -0.007471271 0.007263295 -0.008655343 0.015116148 -0.006837983 -0.001467383 0.002887101 0.004052774 0.007564743 0.006206773 -0.002035676 0.006116643 -0.009408096 0.004264260 -0.004341188 -0.000268204 -0.008797639 -0.005810663 0.006659458 -0.005222365 0.013684436 0.005737829 -0.069317743 -0.031147301 -0.010501248 0.001821663 0.013533628 0.008688991 -0.001063963 -0.013696559 -0.000663743 0.007496828 0.009274351 0.006349689 -0.007300225 0.008430833 0.006655524 -0.006317990 0.013685482 -0.008890299 0.004016300 -0.003841698 0.000626758 -0.009151210 -0.005003585 -0.004635505 -0.001280331 0.015928558 0.005831533 0.001207756 -0.016204865 -0.004248277 0.005614739 -0.015587685 0.002086935 -0.000894376 -0.000077674 0.001579676 0.001536449 0.002797533 -0.001257010 -0.001586152 -0.002636807 -0.002186639 0.000155996 -0.001867031 -0.002395569 0.000966219 0.001325903 -0.002450352 0.001297835 -0.000141714 0.003681992 -0.001678785 -0.000188597 -0.001296239 0.002508802 0.002619486 0.001796783 -0.002577009 0.002294468 0.004366331 -0.001914901 -0.000224450 -0.003887003 0.001583908 -0.000644469 -0.000150482 -0.003632058 -0.001178854 0.002337678 -0.001871310 0.002673835 0.002079316 -0.001301760 0.001388064 -0.002095517 0.001692413 -0.002378563 0.002788293 -0.000524332 -0.003267603 0.069317743 0.011731713 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1505.38705993558 -1505.38793251621 -0.000872580631 -1505.38792551594 0.000007000267 -1505.38793899971 -0.000013483766 -1505.38831798765 -0.000378987940 -1505.38833182953 -0.000013841880 -1505.38831931633 0.000012513203 -1505.38833476825 -0.000015451921 -1505.38833536127 -0.000000593020 -1505.38833536885 -0.000000007587 -1505.38833536903 -0.000000000173 -1505.38833536925 -0.000000000227 -1505.38833536928 -0.000000000030 -1505.38833537 13 1.498734752849e+03 -8.440961404253e+03 2.976426937842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329678 IEndB= 329678 NGot= 939524096 MDV= 939313779 LenX= 939313779 LenY= 939210938 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.113356 -18.739421 -14.065705 -14.043169 -10.007654 -9.962930 -9.962036 -9.951851 -9.946112 -9.935085 -9.931401 -9.930955 -9.930256 -9.929628 -9.929476 -9.929330 -9.926175 -9.919909 -9.918765 -9.918146 -9.918081 -9.917943 -9.917784 -9.917515 -9.916637 -9.916351 -9.910814 -9.910093 -7.715071 -5.738023 -5.733017 -5.724627 -0.966293 -0.920990 -0.823584 -0.808397 -0.795228 -0.780160 -0.757510 -0.743610 -0.721425 -0.705867 -0.693256 -0.690760 -0.683154 -0.667651 -0.650675 -0.611503 -0.587266 -0.573818 -0.569200 -0.565803 -0.558580 -0.546645 -0.538478 -0.518919 -0.496474 -0.487699 -0.474148 -0.466863 -0.452540 -0.439908 -0.432707 -0.429837 -0.423149 -0.413528 -0.412022 -0.404545 -0.393009 -0.388253 -0.385953 -0.384270 -0.382162 -0.368947 -0.363549 -0.360700 -0.356345 -0.354691 -0.343083 -0.340367 -0.338054 -0.322402 -0.318537 -0.312790 -0.307785 -0.306217 -0.301589 -0.299324 -0.280291 -0.271530 -0.262419 -0.244962 -0.239856 -0.237976 -0.234075 -0.214679 -0.207898 -0.200561 -0.187720 -0.100413 -0.083680 -0.061139 -0.055755 -0.052963 -0.043527 -0.040705 -0.009281 -0.005925 0.009385 0.023185 0.038095 0.065484 0.079888 0.091968 0.096882 0.101436 0.104932 0.111421 0.114860 0.118094 0.120057 0.124932 0.127176 0.131315 0.134350 0.137427 0.139237 0.142157 0.146923 0.149160 0.161035 0.177769 0.181427 0.188521 0.192820 0.202535 0.205512 0.212524 0.214860 0.220282 0.222230 0.228443 0.239465 0.242502 0.247113 0.248687 0.254791 0.255410 0.258108 0.265095 0.272599 0.274765 0.282065 0.284291 0.291522 0.294564 0.296902 0.307173 0.313414 0.320889 0.329627 0.330619 0.332075 0.337593 0.339513 0.341365 0.343345 0.346561 0.347698 0.354892 0.356240 0.359095 0.361606 0.363931 0.368969 0.372306 0.375813 0.377771 0.383629 0.385708 0.387540 0.389866 0.394847 0.397126 0.401933 0.402856 0.404655 0.406959 0.414042 0.418608 0.422203 0.425516 0.432680 0.441370 0.441873 0.447832 0.453632 0.454516 0.461544 0.469786 0.479070 0.482033 0.488991 0.502842 0.508307 0.512659 0.515725 0.525029 0.527283 0.540148 0.542641 0.557351 0.567816 0.569671 0.583173 0.585447 0.594667 0.606135 0.612712 0.614820 0.616019 0.627405 0.631546 0.643760 0.653870 0.658748 0.675526 0.685143 0.693967 0.701595 0.704804 0.709085 0.719266 0.746139 0.756220 0.769267 0.773452 0.785544 0.792772 0.820763 0.823235 0.853601 0.869296 0.883076 0.889493 0.907119 0.912426 0.917199 0.927907 0.938037 0.946615 0.951086 0.958237 0.967380 0.974206 0.979430 0.988641 0.993875 1.002175 1.008444 1.030051 1.037729 1.069575 1.101634 1.110975 1.121693 1.131623 1.139866 1.148800 1.162625 1.180680 1.188465 1.203467 1.220909 1.225523 1.230535 1.234968 1.261610 1.292319 1.298933 1.316626 1.349648 1.434728 1.462182 1.467028 1.471886 1.535433 1.705907 5.114986 5.144457 5.269849 7.519096 22.255163 22.263092 22.415227 22.465673 22.513168 22.528969 22.547717 22.558120 22.561656 22.569884 22.578111 22.603555 22.626812 22.653723 22.658765 22.671961 22.683845 22.689305 22.697997 22.715292 22.755425 22.764273 22.779160 22.781857 31.439934 31.547629 41.560885 191.792801 121.095795 29.117161 22.044894 22.045895 15.956057 15.953467 15.954098 15.953975 15.953865 15.953731 15.953289 15.954302 15.954491 15.953465 15.955994 15.953058 15.955659 15.954168 15.954693 15.955369 15.954698 15.954059 15.955163 15.955885 15.954150 15.956079 15.955414 15.954499 18.391927 17.451817 17.459935 17.472016 2.233261 2.392448 1.643215 1.507734 1.542182 1.854139 1.525707 1.755116 1.628082 1.674874 1.683412 1.675811 1.654778 1.667497 1.928943 1.709223 1.569260 1.525994 1.485549 1.517670 1.517905 1.557056 1.569356 1.655249 1.341266 1.201143 1.247344 1.488292 1.217481 1.394289 1.347964 1.416616 1.453238 1.430969 1.323195 1.290181 1.303229 1.307000 1.372397 1.423520 1.420973 1.182554 1.443694 1.300891 1.823404 1.404960 1.234031 1.439102 1.236762 1.447892 1.442734 1.594644 1.490193 1.460712 1.565858 1.218558 1.385902 1.234951 1.424012 1.227855 1.287178 1.715045 1.267227 1.694586 1.653690 1.959222 1.789094 1.638663 1.520711 1.478168 1.499113 1.462571 1.488563 1.650323 1.756345 1.926098 1.935047 2.502120 1.628110 1.619001 1.689510 1.620496 1.393507 1.349129 1.319810 1.338187 1.463186 1.287247 1.419610 1.368758 1.366853 1.212254 1.275214 1.461833 1.185462 1.441034 1.640509 1.799054 1.365071 1.153086 1.937024 1.672617 1.601677 1.090607 1.282250 1.292842 1.201741 1.213318 1.140294 1.393443 1.290572 1.148001 1.215148 1.432400 1.610278 1.386914 1.383546 1.389156 1.606319 1.306297 1.566714 1.535097 1.568010 1.574955 1.452117 2.069084 1.678705 1.659291 1.477072 1.562422 1.738516 1.766625 1.681955 1.830600 1.730038 1.576731 1.544650 1.679132 1.627900 1.510371 1.647624 1.994785 1.705890 2.115698 1.950501 1.670969 1.890340 1.755533 1.584290 2.001133 1.652064 1.965829 1.905831 1.821522 1.782078 1.922554 2.182117 1.729889 2.433774 1.974744 1.981596 2.059238 2.059650 2.016046 1.969597 1.980172 1.987509 1.942689 2.116418 1.985727 2.084530 2.059644 1.994301 2.220667 1.976408 2.519395 2.156981 2.598994 2.155475 2.082898 1.823004 1.925734 2.412975 2.589618 2.632669 2.690302 2.801996 2.569946 2.525646 2.385872 3.342356 2.359650 2.212739 2.075329 2.688909 2.628566 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0.51565 0.19941 0.51402 0.23746 0.51345 0.23377 0.51182 0.21772 0.51531 0.21267 0.51530 0.24257 0.51504 0.24986 0.51489 0.24620 0.51554 0.24458 0.51516 0.25142 0.51470 0.24660 0.51525 0.24989 0.48785 0.15863 0.51549 0.25120 0.51563 0.25187 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O N N C C C C 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 H H 0.205954 -0.209564 0.039686 -0.441330 0.447795 0.413127 -0.087179 -0.345960 -0.346581 0.190091 0.154156 0.396409 -0.345210 -0.383031 -0.286607 -0.275030 -0.389049 0.104141 -0.388594 -0.434900 -0.242511 -0.250530 -0.428190 -0.228013 -0.227976 -0.239527 -0.250512 -0.244364 0.282273 0.284936 0.248520 0.252782 0.270453 0.272019 0.242130 0.235096 0.238905 0.239882 0.233411 0.238699 0.234862 0.353520 0.233310 0.232500 0.00000 3.97776280e-01 -1.86087751e+00 -9.15370585e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0110 -4.7299 -2.3266 5.3672 -141.1632 -168.3957 -162.1772 -12.8847 1.3108 -2.2854 16.0821 -11.1503 -4.9318 -12.8847 1.3108 -2.2854 101.5189 -63.2942 21.3610 -19.1285 23.4504 13.4360 49.9973 -22.5379 -18.2530 -26.4488 -11038.8318 -2497.6668 -2380.0261 -447.1980 -389.6862 151.0149 -473.1219 -535.9953 -531.8096 -2504.6223 -2263.6260 -863.4925 -91.3143 -207.3605 43.8097 0 -1505.3883354 7.938E-9 4.07E-5 11.9566847,-8.2900061,-3.6666787,-9.5794531,0.9745746,-1.6991655 C01 [X(C24H16N2O1S1)] 0.3977763 -1.8608775 -0.9153706 @ 0.000026463 0.000044324 0.000000537 0.000033835 -0.000025867 -0.000022511 -0.000040307 -0.000102965 -0.000075468 -0.000056215 0.000017597 -0.000028114 0.000017946 0.000051347 -0.000024237 0.000006622 -0.000068721 -0.000043593 0.000044036 0.000022764 0.000188191 -0.000096173 0.000058180 0.000000684 0.000057800 -0.000082238 0.000029700 0.000027629 0.000007513 0.000022787 0.000044538 0.000019334 0.000097257 0.000055545 -0.000033062 0.000038391 0.000015595 -0.000023262 -0.000046362 -0.000030154 0.000075448 -0.000016740 0.000068827 -0.000076821 -0.000031745 -0.000056965 0.000083282 -0.000012502 -0.000015922 -0.000023553 0.000014901 -0.000017717 0.000031473 0.000025733 -0.000027193 -0.000027090 -0.000132399 -0.000026129 0.000029975 -0.000015920 -0.000052366 -0.000012252 -0.000020494 -0.000034009 -0.000028730 -0.000040669 -0.000022296 0.000005432 -0.000063705 0.000033867 0.000037165 0.000066253 0.000047560 -0.000007183 0.000054745 -0.000033164 0.000019214 -0.000050477 -0.000045106 0.000020376 0.000040267 0.000024256 0.000002186 0.000076864 -0.000009308 0.000005018 0.000008052 0.000003788 -0.000006693 -0.000008676 -0.000000862 0.000011348 0.000022880 0.000011130 -0.000002827 0.000013573 0.000010412 -0.000003784 -0.000021412 0.000024023 -0.000016821 0.000000415 -0.000014300 -0.000000845 0.000017747 0.000012564 -0.000010944 -0.000011547 -0.000009208 0.000013290 -0.000010839 -0.000020098 0.000001280 -0.000022347 0.000009010 -0.000008363 -0.000007693 -0.000002732 0.000015459 -0.000002426 0.000006355 -0.000018681 -0.000014553 0.000005521 0.000004510 -0.000018759 0.000015809 0.000002975 0.000012033 0.000007093 0.000001212 0.000012176 364.33459999999974 AuxInfo=1/0/N:28,27,21,22,24,25,26,23,20,19,13,14,17,15,16,12,10,11,5,6,8,9,7,18,3,4,2,1/E:(3,4)(5,6)(11,12)(14,15)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,27.1/rA:44SO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s3s5s6;s1s5;s1s6;;s10;s10;s5;s6;s8;s9;s11;s2s4s11;s10;s12;s13;s14;s12;s15s21;s16s22;s17s20;s19;s23s27;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s4;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000271957 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C24H16N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.33459999999974 0 1 AuxInfo=1/0/N:28,27,21,22,24,25,26,23,20,19,13,14,17,15,16,12,10,11,5,6,8,9,7,18,3,4,2,1/E:(3,4)(5,6)(11,12)(14,15)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,27.1/rA:44SO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s3s5s6;s1s5;s1s6;;s10;s10;s5;s6;s8;s9;s11;s2s4s11;s10;s12;s13;s14;s12;s15s21;s16s22;s17s20;s19;s23s27;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s4;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25326.inp" -scrdir="/scratch/" chk=000271957-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 000271957 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 32 16 14 14 12 12 12 12 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 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000253 0.000068 0.060060 0.022036 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.342713e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2460.4113250280 320 748 320 99 99 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.33459999999974 AuxInfo=1/0/N:28,27,21,22,24,25,26,23,20,19,13,14,17,15,16,12,10,11,5,6,8,9,7,18,3,4,2,1/E:(3,4)(5,6)(11,12)(14,15)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,27.1/rA:44SO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s3s5s6;s1s5;s1s6;;s10;s10;s5;s6;s8;s9;s11;s2s4s11;s10;s12;s13;s14;s12;s15s21;s16s22;s17s20;s19;s23s27;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s4;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.158599 0.000000 4.388566 2.805452 0.000000 5.221634 2.350444 1.381000 0.000000 2.850191 4.978901 2.369685 3.667889 0.000000 2.849360 5.107835 2.528278 2.929938 2.564434 0.000000 3.179904 4.123634 1.331201 2.353449 1.487304 1.493313 0.000000 1.834647 6.314368 3.628321 4.817560 1.420069 3.033313 2.538933 0.000000 1.825669 6.418276 3.738352 4.218422 3.042258 1.425046 2.544096 2.809779 0.000000 7.460825 3.677201 4.368355 3.058595 6.567894 5.311001 5.220078 7.521545 6.320803 0.000000 7.502960 2.437976 3.738696 2.447223 6.090202 5.148308 4.798385 7.237537 6.372805 1.448200 0.000000 8.684963 4.883307 5.770302 4.423800 7.957493 6.487357 6.566954 8.879002 7.434395 1.453239 2.490815 0.000000 4.154818 4.826625 2.820897 4.191603 1.423292 3.812656 2.522608 2.439413 4.441231 7.161541 6.449766 8.579976 0.000000 4.149322 5.144902 3.122466 2.975699 3.797174 1.428686 2.546300 4.407118 2.438257 4.919840 4.743341 5.896435 4.854892 0.000000 2.778959 7.298472 4.788838 6.069102 2.469376 4.426498 3.838440 1.414553 4.102877 8.813391 8.471831 10.199415 2.824806 5.768407 0.000000 2.770619 7.473754 4.949730 5.172653 4.433770 2.473606 3.845285 4.098020 1.415455 6.835249 7.060547 7.750735 5.811944 2.816147 5.271521 0.000000 8.732699 2.928343 4.788272 3.571448 7.140259 6.221546 5.878082 8.370845 7.516249 2.469357 1.403651 2.840105 7.348785 5.626941 9.576790 8.147028 0.000000 6.567351 1.259840 2.419940 1.412007 4.784421 4.334116 3.637728 6.025509 5.629332 2.616365 1.510947 3.913212 4.996198 4.232104 7.177819 6.555517 2.469085 0.000000 6.563501 4.180834 4.140744 3.068000 6.054983 4.841530 4.795524 6.809455 5.617724 1.438604 2.545186 2.478405 6.808969 4.754816 8.083372 6.150227 3.806234 3.100618 0.000000 9.754849 5.125559 6.478848 5.112741 8.765097 7.344911 7.370472 9.806551 8.417400 2.496040 2.850163 1.433355 9.249317 6.597497 11.115841 8.734502 2.442627 4.355955 3.791245 0.000000 4.649993 6.044165 4.198752 5.574383 2.462700 4.987247 3.818936 2.818122 5.351378 8.498169 7.798282 9.930374 1.406444 6.111071 2.447795 6.690064 8.685825 6.326431 8.074050 10.616963 0.000000 4.645184 6.409953 4.499405 4.219928 4.977329 2.475006 3.843355 5.318828 2.822513 5.570711 5.634893 6.297249 6.126939 1.407600 6.646653 2.442862 6.444899 5.401934 5.381292 7.001977 7.304789 0.000000 9.016989 6.134774 6.686720 5.403061 8.705013 7.078982 7.327660 9.461073 7.810445 2.494270 3.803655 1.434596 9.471117 6.535123 10.792468 7.957213 4.274433 5.107846 2.834622 2.493896 10.792460 6.719463 0.000000 4.104411 7.182078 5.015362 6.383951 2.848220 5.236648 4.335109 2.442191 5.215347 9.245900 8.716306 10.672592 2.445687 6.498349 1.409843 6.462796 9.715244 7.305188 8.645315 11.481477 1.417329 7.530466 11.399565 0.000000 4.098528 7.468176 5.256402 5.170114 5.239852 2.859891 4.353110 5.198724 2.447897 6.490739 6.733317 7.218515 6.538400 2.443493 6.443510 1.408846 7.669900 6.455438 6.030897 8.077008 7.563398 1.415675 7.428648 7.523636 0.000000 9.785685 4.333275 6.080519 4.782966 8.420277 7.244096 7.088683 9.592835 8.465865 2.867255 2.465046 2.459255 8.719097 6.497293 10.847578 8.924763 1.425140 3.805918 4.301770 1.396047 10.071818 7.086132 3.770323 11.061843 8.296141 0.000000 7.026148 5.568781 5.342966 4.356716 7.017648 5.623914 5.801285 7.570528 6.131747 2.469356 3.814311 2.843473 7.904180 5.534996 8.837293 6.437838 4.935697 4.496562 1.397265 4.275697 9.117052 5.883152 2.443417 9.539027 6.304983 5.129243 0.000000 8.278560 6.423395 6.515484 5.381783 8.302655 6.707524 7.006809 8.888275 7.233630 2.869176 4.316409 2.463105 9.182962 6.377273 10.189213 7.357663 5.132019 5.345961 2.456454 3.771610 10.439447 6.529189 1.395324 10.899631 7.004400 4.920920 1.429795 0.000000 5.009369 3.973695 2.508274 3.765120 2.161199 4.086426 2.697687 3.420793 4.995250 6.704551 5.820946 8.102504 1.093897 4.890372 3.918331 6.338124 6.586447 4.327381 6.547802 8.640459 2.184587 6.248084 9.113689 3.446046 6.876101 7.987787 7.759083 8.971445 0.000000 5.024179 4.437703 2.912356 2.544178 4.079372 2.184485 2.758737 4.967496 3.431866 4.518482 4.084130 5.477634 4.878709 1.095388 6.289139 3.909423 4.791172 3.584167 4.659641 5.985427 6.211281 2.163840 6.318161 6.818822 3.430500 5.706007 5.621473 6.379877 4.671438 0.000000 2.877836 8.316733 5.745234 6.968435 3.457318 5.078477 4.715803 2.178661 4.466098 9.599531 9.365907 10.956665 3.919945 6.422793 1.095166 5.447702 10.515634 8.129110 8.772234 11.938229 3.443352 7.137551 11.449081 2.179066 6.725465 11.749288 9.402180 10.752164 5.013429 7.062340 0.000000 2.863946 8.464777 5.876140 6.171543 5.086349 3.459909 4.718499 4.464561 2.176034 7.750281 8.061583 8.636236 6.470445 3.910948 5.454150 1.095304 9.185275 7.558527 6.953405 9.679502 7.189495 3.437552 8.722972 6.754625 2.176575 9.939080 7.095359 8.008889 7.115062 5.003410 5.409087 0.000000 8.991644 2.635419 4.816538 3.796378 7.105277 6.458838 5.960434 8.422814 7.827833 3.453008 2.151502 3.934887 7.119440 5.900046 9.549792 8.552271 1.094847 2.611170 4.687513 3.435206 8.410256 6.829104 5.369099 9.543389 8.111047 2.192817 5.907869 6.199924 6.248423 4.958526 10.542958 9.616522 0.000000 5.745127 3.756205 3.325866 2.513072 5.119634 4.231410 3.974797 5.863165 4.997352 2.197302 2.796107 3.474392 5.852605 4.438852 7.088989 5.732752 4.182258 2.775682 1.094634 4.682051 7.071315 5.259394 3.927879 7.619500 5.837236 4.961254 2.154366 3.442313 5.653998 4.420088 7.792479 6.521843 4.881881 0.000000 10.689440 6.201111 7.551332 6.178418 9.815691 8.287687 8.402165 10.826599 9.307550 3.483106 3.946623 2.183930 10.330937 7.468737 12.152838 9.516310 3.442148 5.451813 4.659394 1.096584 11.703126 7.732527 2.709662 12.551981 8.773713 2.169287 4.899182 4.100255 9.728269 6.883402 12.953141 10.430962 4.349413 5.625772 0.000000 5.744621 6.282874 4.860314 6.195069 3.451650 5.935493 4.691830 3.913069 6.400977 9.084421 8.265592 10.512658 2.170439 6.969305 3.440249 7.739435 9.041834 6.760783 8.760059 11.106930 1.094952 8.207568 11.453047 2.182894 8.555771 10.455431 9.868190 11.173863 2.519856 6.945458 4.349574 8.265018 8.653063 7.766406 12.200095 0.000000 5.738632 6.734830 5.191484 4.706252 5.914628 3.461536 4.715723 6.355806 3.916807 5.665692 5.722690 6.179758 6.969797 2.170539 7.676357 3.436884 6.336057 5.706622 5.701894 6.717451 8.186873 1.094749 6.609501 8.499154 2.183504 6.809145 6.172969 6.601743 6.973389 2.485227 8.192414 4.345476 6.730537 5.763882 7.347969 9.034934 0.000000 10.028191 7.046724 7.726605 6.415879 9.761287 8.053609 8.363307 10.517455 8.767547 3.480746 4.671509 2.182970 10.526089 7.411114 11.860538 8.815180 4.896167 6.060451 3.931123 2.706855 11.859402 7.477216 1.096648 12.477050 8.185324 4.097887 3.443421 2.167821 10.144142 7.167381 12.508655 9.559525 5.974747 5.024068 2.458849 12.510951 7.246260 0.000000 4.949218 8.139645 6.083078 7.456085 3.943458 6.303978 5.430360 3.433707 6.195928 10.301915 9.761455 11.735186 3.439848 7.564242 2.171437 7.385269 10.744328 8.333182 9.681903 12.543386 2.186159 8.559570 12.455477 1.095256 8.490070 12.104564 10.554576 11.930304 4.357108 7.891763 2.505428 7.581859 10.538120 8.640480 13.618092 2.520883 9.530724 13.537322 0.000000 4.941332 8.453534 6.331231 6.163668 6.307665 3.954823 5.447975 6.178595 3.438613 7.191597 7.539413 7.758360 7.609762 3.438451 7.364940 2.171841 8.417114 7.399094 6.749378 8.592666 8.599141 2.184949 7.831988 8.492718 1.095011 8.910221 6.860052 7.403243 7.959544 4.337040 7.549456 2.504191 8.907816 6.670875 9.187920 9.597657 2.523309 8.486709 9.424242 0.000000 10.740020 4.996870 6.929986 5.683522 9.257106 8.127265 7.954464 10.476678 9.386820 3.961952 3.447694 3.454828 9.465617 7.310485 11.708773 9.829517 2.183838 4.652139 5.396012 2.167693 10.801941 7.870937 4.658240 11.854939 9.135412 1.094879 6.197438 5.894814 8.667527 6.444334 12.638586 10.861813 2.519122 6.038792 2.508318 11.116678 7.500512 4.800655 12.884091 9.718223 0.000000 5.067041 3.248232 2.108460 1.030770 4.064795 2.625791 2.608531 5.023458 3.821003 2.754709 2.556126 4.005146 4.848100 2.403447 6.372528 4.553988 3.727920 2.108724 2.656901 4.821104 6.225876 3.453974 4.831799 6.882024 4.399830 4.722341 3.790445 4.749899 4.572323 2.134778 7.175125 5.564243 4.168020 2.313455 5.824300 6.947373 3.907049 5.830838 7.971933 5.332536 5.676965 0.000000 6.629163 6.174075 5.584670 4.816524 6.955561 5.674462 5.877562 7.322034 5.952190 3.459207 4.702518 3.938551 7.919248 5.802517 8.527112 6.242045 5.914309 5.146496 2.161019 5.370214 9.038491 6.111378 3.431181 9.313716 6.301378 6.199468 1.095426 2.189112 7.912353 6.067819 8.991174 6.762242 6.836293 2.474027 5.975091 9.840908 6.540015 4.343913 10.288324 6.838004 7.274570 4.265368 0.000000 8.805128 7.493844 7.455970 6.380280 9.106019 7.454375 7.849402 9.573717 7.821571 3.964284 5.411600 3.457894 10.053994 7.152367 10.856129 7.815795 6.200522 6.417071 3.442507 4.658000 11.274849 7.159024 2.166766 11.643948 7.474084 5.894275 2.191073 1.095208 9.911139 7.257984 11.339524 8.353865 7.276292 4.336383 4.800848 12.046788 7.223963 2.505613 12.656405 7.754701 6.817160 5.703928 2.515675 0.000000 C24H16N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.33459999999974 AuxInfo=1/0/N:28,27,21,22,24,25,26,23,20,19,13,14,17,15,16,12,10,11,5,6,8,9,7,18,3,4,2,1/E:(3,4)(5,6)(11,12)(14,15)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,27.1/rA:44SO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s3s5s6;s1s5;s1s6;;s10;s10;s5;s6;s8;s9;s11;s2s4s11;s10;s12;s13;s14;s12;s15s21;s16s22;s17s20;s19;s23s27;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s4;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2855419 0.0990443 0.0845915 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= 20910 NPrTT= 107588 LenC2= 17237 LenP2D= 52911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.37D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 307 307 307 307 307 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1504.94745818319 -1504.36104025602 0.586417927173 -1504.70793267919 -0.346892423169 -1505.12748672039 -0.419554041203 -1505.37110518994 -0.243618469548 -1505.37888502544 -0.007779835504 -1505.38720084003 -0.008315814590 -1505.38796491397 -0.000764073942 -1505.38804929943 -0.000084385458 -1505.38806174852 -0.000012449082 -1505.38822954750 -0.000167798980 -1505.38824691476 -0.000017367260 -1505.38822814932 0.000018765438 -1505.38824989935 -0.000021750036 -1505.38825076306 -0.000000863707 -1505.38825076972 -0.000000006658 -1505.38825077005 -0.000000000332 -1505.38825077008 -0.000000000033 -1505.38825077012 -0.000000000041 -1505.38825077 19 1.498735354522e+03 -8.440962649964e+03 2.976427719643e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330202 IEndB= 330202 NGot= 939524096 MDV= 939313255 LenX= 939313255 LenY= 939210414 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.19D-14 1.00D-09 XBig12= 1.27D+03 2.42D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 2.89D+02 2.86D+00. 132 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 1.43D+00 8.90D-02. 132 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 1.26D-03 2.53D-03. 113 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 2.95D-07 3.69D-05. 27 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 4.59D-11 5.18D-07. 3 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 8.38D-15 7.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 671 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 323.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 434.991 16.643 333.242 -58.771 27.285 200.986 803.605 -19.641 760.217 -179.207 111.039 407.353 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8363.500S 2018-03-15T07:20:28.000+01:00 -88.11334 -18.73942 -14.06571 -14.04317 -10.00766 -9.96292 -9.96202 -9.95184 -9.94609 -9.93509 -9.93140 -9.93093 -9.93024 -9.92963 -9.92946 -9.92933 -9.92615 -9.91991 -9.91876 -9.91813 -9.91808 -9.91793 -9.91779 -9.91750 -9.91663 -9.91635 -9.91081 -9.91009 -7.71506 -5.73801 -5.73300 -5.72461 -0.96629 -0.92099 -0.82358 -0.80839 -0.79522 -0.78016 -0.75750 -0.74360 -0.72142 -0.70586 -0.69325 -0.69076 -0.68316 -0.66765 -0.65067 -0.61150 -0.58726 -0.57381 -0.56919 -0.56580 -0.55858 -0.54664 -0.53848 -0.51891 -0.49646 -0.48769 -0.47415 -0.46686 -0.45253 -0.43990 -0.43270 -0.42983 -0.42314 -0.41352 -0.41202 -0.40454 -0.39301 -0.38825 -0.38595 -0.38427 -0.38216 -0.36894 -0.36355 -0.36069 -0.35635 -0.35468 -0.34307 -0.34037 -0.33804 -0.32240 -0.31853 -0.31279 -0.30778 -0.30622 -0.30158 -0.29932 -0.28028 -0.27153 -0.26242 -0.24496 -0.23985 -0.23797 -0.23408 -0.21468 -0.20789 -0.20056 -0.18771 -0.10040 -0.08368 -0.06114 -0.05575 -0.05296 -0.04352 -0.04070 -0.00928 -0.00591 0.00939 0.02320 0.03810 0.06549 0.07990 0.09197 0.09690 0.10144 0.10495 0.11143 0.11486 0.11811 0.12007 0.12494 0.12717 0.13132 0.13436 0.13743 0.13924 0.14216 0.14692 0.14916 0.16106 0.17781 0.18143 0.18854 0.19281 0.20258 0.20553 0.21252 0.21490 0.22030 0.22224 0.22844 0.23950 0.24253 0.24714 0.24871 0.25480 0.25550 0.25812 0.26513 0.27262 0.27490 0.28213 0.28431 0.29154 0.29460 0.29693 0.30720 0.31345 0.32092 0.32964 0.33062 0.33207 0.33761 0.33952 0.34138 0.34332 0.34656 0.34773 0.35491 0.35629 0.35911 0.36159 0.36395 0.36897 0.37233 0.37583 0.37780 0.38363 0.38573 0.38757 0.38991 0.39486 0.39712 0.40195 0.40287 0.40471 0.40697 0.41404 0.41861 0.42219 0.42551 0.43266 0.44140 0.44189 0.44783 0.45365 0.45452 0.46157 0.46980 0.47907 0.48206 0.48897 0.50282 0.50835 0.51269 0.51574 0.52504 0.52726 0.54014 0.54261 0.55740 0.56782 0.56966 0.58319 0.58545 0.59467 0.60612 0.61270 0.61481 0.61602 0.62742 0.63155 0.64377 0.65385 0.65876 0.67553 0.68513 0.69400 0.70160 0.70477 0.70908 0.71926 0.74612 0.75619 0.76925 0.77344 0.78553 0.79278 0.82075 0.82325 0.85360 0.86932 0.88308 0.88949 0.90714 0.91243 0.91721 0.92790 0.93806 0.94662 0.95115 0.95827 0.96738 0.97425 0.97944 0.98865 0.99390 1.00221 1.00843 1.03004 1.03775 1.06958 1.10164 1.11107 1.12169 1.13165 1.13986 1.14881 1.16262 1.18069 1.18847 1.20347 1.22093 1.22550 1.23051 1.23504 1.26159 1.29235 1.29893 1.31662 1.34962 1.43473 1.46220 1.46705 1.47191 1.53547 1.70588 5.11498 5.14447 5.26986 7.51911 22.25517 22.26310 22.41524 22.46568 22.51318 22.52897 22.54773 22.55813 22.56166 22.56989 22.57811 22.60356 22.62682 22.65374 22.65877 22.67197 22.68386 22.68931 22.69800 22.71529 22.75543 22.76429 22.77917 22.78186 31.43993 31.54763 41.56088 191.79282 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O N N C C C C 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 H H 0.205946 -0.209531 0.039689 -0.441339 0.447823 0.413201 -0.087196 -0.346023 -0.346480 0.189945 0.154376 0.396410 -0.345150 -0.383004 -0.286529 -0.275011 -0.389182 0.103970 -0.388513 -0.434871 -0.242518 -0.250578 -0.428154 -0.228058 -0.228004 -0.239545 -0.250503 -0.244330 0.282213 0.284895 0.248503 0.252772 0.270487 0.271999 0.242120 0.235097 0.238903 0.239861 0.233441 0.238692 0.234860 0.353535 0.233300 0.232484 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 24 25 26 27 28 S O N N C C C C C C C C C C C C C C C C C C C C C C C C 0.205946 -0.209531 0.039689 -0.087805 0.447823 0.413201 -0.087196 -0.346023 -0.346480 0.189945 0.154376 0.396410 -0.062937 -0.098109 -0.038026 -0.022239 -0.118695 0.103970 -0.116514 -0.192751 -0.007422 -0.011675 -0.188293 0.005382 0.010688 -0.004685 -0.017203 -0.011847 0.00000 3.46602374e-01 2.01211764e+00 -5.39086335e-01 4.34990639e+02 1.66431071e+01 3.33242470e+02 -5.87710633e+01 2.72848700e+01 2.00985785e+02 -9.6378 -4.3706 0.0008 0.0015 0.0022 2.8660 14.0464 24.4719 30.3653 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9509 24.4433 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