Gaussian 09 GINC-KIMIK2033 CBGUSER 000292684 EM64L-G09RevD.01 9-Apr-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 322.27649999999977 0 1 AuxInfo=1/0/N:24,15,14,17,16,13,12,22,23,19,20,11,21,9,18,8,7,10,5,6,4,2,3,1/E:(8,9)(10,11)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1/rA:43SO1O1NN2NC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1s5;s4;s7;s8;s4s5;s9s10;s7;s8;s4;s9;s12;s13s16;s1;s18;s18;;s19s21;s20s21;s21;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s6;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12210.inp" -scrdir="/scratch/" chk=000292684.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 000292684 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 32 16 16 14 14 14 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 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 4 4 4 5 5 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 21 22 23 24 24 24 2 3 6 18 7 10 14 6 10 36 8 12 9 13 11 15 11 25 16 26 17 27 28 29 30 31 32 33 17 34 35 19 20 22 37 23 38 22 23 24 39 40 41 42 43 1.4532 1.4442 1.7524 1.7191 1.4021 1.4345 1.4855 1.3862 1.3253 1.0343 1.4248 1.4248 1.4582 1.4126 1.3553 1.4935 1.4589 1.0899 1.3815 1.0908 1.3848 1.0912 1.1065 1.1082 1.1021 1.1003 1.1003 1.0994 1.4093 1.091 1.0868 1.3986 1.4002 1.396 1.0959 1.3939 1.0968 1.4048 1.4071 1.4923 1.0874 1.088 1.1005 1.098 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 7 7 10 6 1 1 5 4 4 8 7 7 9 8 8 11 4 4 5 9 9 10 7 7 16 8 8 17 4 4 4 28 28 29 9 9 9 31 31 32 12 12 17 13 13 16 1 1 19 18 18 22 18 18 23 22 22 23 19 19 21 20 20 21 21 21 21 41 41 42 1 1 1 1 1 1 4 4 4 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 3 6 18 6 18 18 10 14 14 10 5 36 36 8 12 12 9 13 13 11 15 15 5 11 11 10 25 25 16 26 26 17 27 27 28 29 30 29 30 30 31 32 33 32 33 33 17 34 34 16 35 35 19 20 20 22 37 37 23 38 38 23 24 24 21 39 39 21 40 40 41 42 43 42 43 43 118.4033 101.4623 110.2405 110.8795 110.3367 104.3229 121.3997 121.5672 117.0069 120.6981 108.9973 117.8246 117.0696 120.3122 120.4668 119.2208 119.0295 118.6596 122.3098 119.6994 119.5542 120.7455 115.286 116.6269 128.0703 122.8289 121.2113 115.9447 120.3575 119.6358 120.0064 121.4973 119.198 119.3047 109.8747 110.0465 112.0162 107.5777 108.608 108.5988 111.4068 111.3583 112.6597 107.7112 106.6777 106.7257 120.6619 119.9744 119.3637 119.6015 120.6582 119.7404 120.0587 119.9841 119.9572 120.2016 119.889 119.9089 120.1472 119.923 119.9284 119.637 120.6677 119.6953 119.9982 119.8626 120.1389 120.0585 119.9384 120.0031 111.3148 113.0872 111.2236 107.0038 106.9332 106.9457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 18 18 2 2 3 3 6 6 10 10 14 14 7 7 14 14 7 7 7 10 10 10 10 10 6 6 4 4 12 12 4 4 8 8 7 7 13 13 7 7 9 9 8 8 15 15 8 8 8 11 11 11 4 4 5 5 7 7 26 26 8 8 27 27 12 12 34 34 1 1 20 20 1 1 19 19 18 18 37 37 18 18 38 38 23 23 24 24 22 22 24 24 22 22 22 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 6 6 6 6 6 6 18 18 18 18 18 18 7 7 7 7 10 10 10 10 14 14 14 14 14 14 6 6 10 10 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 15 15 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 24 24 5 36 5 36 5 36 19 20 19 20 19 20 8 12 8 12 5 11 5 11 28 29 30 28 29 30 1 36 4 11 9 13 9 13 16 26 16 26 11 15 11 15 17 27 17 27 10 25 10 25 31 32 33 31 32 33 9 25 9 25 17 34 17 34 16 35 16 35 13 35 13 35 22 37 22 37 23 38 23 38 21 39 21 39 21 40 21 40 19 39 19 39 20 40 20 40 41 42 43 41 42 43 179.4427 42.8979 52.8007 -83.7441 -65.9689 157.4863 -164.7286 15.3605 -32.0917 147.9975 87.0468 -92.864 -2.0416 178.1104 179.8767 0.0287 -174.8889 3.7404 3.2766 -178.0941 -123.6412 118.0813 -2.8332 58.1966 -60.0809 179.0046 -177.1736 -40.2597 -177.2646 4.2918 -0.6594 179.7065 179.1905 -0.4436 -179.7969 0.016 0.3535 -179.8336 1.4913 -178.1839 -178.8886 1.4362 0.2512 -179.7275 -179.3703 0.6511 0.3627 -178.1708 -179.9661 1.5005 59.0406 -61.2354 178.8889 -120.6311 119.0929 -0.7829 -2.926 175.6791 175.4997 -5.8952 -0.0586 179.8669 -179.8707 0.0548 0.0427 -179.9355 -179.9787 0.0431 -0.1422 179.8362 179.9319 -0.0897 179.8971 0.1595 -0.1921 -179.9296 -179.8849 -0.3116 0.2042 179.7775 0.1234 -179.6716 179.8609 0.0659 -0.1476 179.8458 -179.7208 0.2725 -0.0662 179.7283 -179.9641 -0.1697 0.0784 -179.9149 179.9773 -0.016 -121.2802 -0.7786 119.5817 58.822 179.3235 -60.3162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88131 LenC2= 14456 LenP2D= 44350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.32D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 66 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00227 0.00347 0.00493 0.00669 0.00755 0.00864 0.01345 0.01543 0.01554 0.01569 0.01615 0.01649 0.01817 0.01846 0.01921 0.02003 0.02022 0.02049 0.02078 0.02083 0.02099 0.02109 0.02121 0.02125 0.02142 0.02162 0.02206 0.02213 0.02269 0.03615 0.05551 0.06169 0.06231 0.07159 0.07233 0.07264 0.07285 0.07424 0.09050 0.09882 0.12048 0.14623 0.14905 0.15760 0.15837 0.15932 0.15972 0.15985 0.15996 0.15999 0.16001 0.16004 0.16005 0.16016 0.16030 0.16064 0.16170 0.16195 0.16397 0.17136 0.18089 0.19194 0.20171 0.21981 0.22028 0.22526 0.22712 0.23167 0.23454 0.24372 0.24706 0.24918 0.25011 0.25135 0.25483 0.25877 0.32081 0.32576 0.33094 0.33204 0.33364 0.33492 0.33616 0.33657 0.33668 0.33736 0.33810 0.33964 0.34052 0.34138 0.34512 0.34675 0.34706 0.34719 0.34940 0.35067 0.35147 0.35259 0.36158 0.37407 0.38880 0.40057 0.41204 0.41373 0.41788 0.42283 0.43690 0.44066 0.45019 0.45844 0.46444 0.46837 0.46951 0.48320 0.51107 0.52517 0.61678 0.63707 0.69955 1.17996 3.05651 7.62618 RFO step: Lambda=-2.68586070D-08. 1 2 3 0.00177667 0.00000256 0.00000000 0.00000228 0.00000013 0.00000013 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 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 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 3.10784 3.76076 7.01062 3.54518 2.64728 2.74397 2.79228 2.39948 3.06165 2.04082 2.72449 2.69548 2.77052 2.68455 2.59279 2.86410 2.82586 2.07184 2.65765 2.06426 2.65752 2.06904 2.08891 2.07340 2.08911 2.09062 2.09047 2.08282 2.67732 2.07078 2.06839 2.65912 2.65744 2.67084 2.07004 2.66287 2.07189 2.68223 2.68726 2.86835 2.07113 2.07234 2.09051 2.08447 2.08984 1.86247 1.34423 1.80948 1.19905 1.56117 2.73924 2.14173 2.10029 2.04071 2.04816 0.71918 1.81843 1.97141 2.10564 2.10001 2.07753 2.07836 2.07344 2.13124 2.07853 2.09990 2.10450 1.83656 1.99824 1.95696 2.16334 2.12594 1.98909 2.10517 2.09936 2.07865 2.12524 2.07486 2.08309 1.93427 1.89210 1.93158 1.89841 1.90873 1.89804 1.94582 1.94016 1.93359 1.87119 1.88488 1.88555 2.10674 2.08088 2.09557 2.07823 2.10290 2.10206 2.09130 2.05831 2.13316 2.06737 2.11371 2.10204 2.06835 2.07930 2.13553 2.06984 2.11215 2.10119 2.11297 2.08389 2.08632 2.11468 2.08498 2.08353 1.93993 1.94973 1.93976 1.88096 1.86768 1.88235 2.73974 0.84123 0.75020 -1.14830 1.09096 -0.80754 3.12760 0.01609 -1.28678 1.88489 -1.60344 1.56823 -0.01301 3.13228 -3.12108 0.02422 2.16593 0.00925 -1.00812 3.11839 -1.07417 3.12677 1.04657 2.09906 0.01681 -2.06339 -1.54348 -0.05237 -1.85908 0.32366 0.02463 -3.13496 -3.12062 0.00298 3.13083 -0.00685 -0.00712 3.13839 -0.03386 3.08305 3.12634 -0.03993 0.00300 -3.13873 3.12603 -0.01570 0.03224 3.06218 -3.08461 -0.05467 1.04234 -1.04444 -3.14118 -2.12430 2.07211 -0.02464 -0.01963 -3.05740 -2.11030 1.13511 0.00535 -3.13698 -3.14011 0.00075 -0.00486 3.13719 3.13687 -0.00427 0.00065 -3.14140 -3.14020 0.00094 -3.11208 0.04256 -0.00190 -3.13044 3.11165 -0.03206 0.00091 3.14038 0.00212 -3.13585 3.13075 -0.00722 -0.00011 3.14072 -3.13951 0.00131 -0.00137 3.13660 3.13830 -0.00691 0.00034 -3.14048 -3.13934 0.00302 -2.06145 0.04022 2.14355 1.07818 -3.10333 -1.00000 -0.00002 0.00000 0.00004 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00007 -0.00002 0.00005 0.00000 0.00002 -0.00002 -0.00006 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00039 -0.00026 -0.00021 -0.00025 0.00013 -0.00009 -0.00024 -0.00022 -0.00010 -0.00009 -0.00004 -0.00004 0.00007 0.00008 0.00002 0.00003 0.00009 0.00001 0.00009 0.00001 0.00004 0.00002 0.00005 0.00003 -0.00001 -0.00003 0.00007 0.00005 -0.00017 -0.00017 -0.00017 -0.00026 -0.00025 -0.00025 -0.00007 -0.00005 -0.00006 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00000 0.00005 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00002 -0.00006 0.00002 0.00003 0.00010 0.00011 -0.00004 0.00000 -0.00012 -0.00008 -0.00132 -0.00127 -0.00131 -0.00124 -0.00119 -0.00123 -0.00015 -0.00022 -0.00093 0.00007 -0.00003 0.00000 0.00003 -0.00003 0.00042 0.00009 0.00003 0.00002 -0.00004 0.00000 0.00001 0.00001 -0.00011 0.00000 -0.00004 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00002 0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00038 0.00007 0.00006 0.00023 0.00021 0.00057 -0.00004 0.00007 -0.00005 -0.00005 0.00026 -0.00020 0.00006 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00005 -0.00009 0.00006 -0.00007 -0.00003 0.00003 0.00001 0.00002 -0.00005 0.00003 0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00009 -0.00005 -0.00003 0.00005 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00008 0.00000 0.00008 -0.00004 0.00006 -0.00002 -0.00003 -0.00003 0.00006 0.00005 -0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00003 0.00000 0.00005 0.00001 -0.00005 0.00004 0.00000 -0.00006 -0.00047 -0.00075 0.00010 -0.00018 -0.00078 -0.00106 -0.00174 -0.00164 -0.00207 -0.00198 -0.00129 -0.00119 -0.00056 -0.00051 0.00017 0.00021 0.00047 0.00059 -0.00023 -0.00011 0.00023 0.00032 0.00022 0.00091 0.00100 0.00090 0.00029 0.00004 -0.00042 -0.00045 0.00013 0.00004 0.00009 0.00000 -0.00007 -0.00011 -0.00003 -0.00006 0.00021 0.00005 0.00030 0.00015 0.00004 0.00005 -0.00006 -0.00004 -0.00015 -0.00015 0.00001 0.00001 -0.00094 -0.00095 -0.00091 -0.00110 -0.00110 -0.00107 -0.00023 -0.00023 -0.00010 -0.00010 0.00003 0.00000 0.00006 0.00004 -0.00004 -0.00001 -0.00006 -0.00003 0.00001 -0.00002 0.00003 0.00000 0.00007 -0.00001 -0.00003 -0.00011 -0.00006 0.00014 0.00004 0.00024 -0.00004 -0.00007 0.00004 0.00001 0.00001 0.00000 -0.00019 -0.00021 0.00009 0.00012 0.00021 0.00023 -0.00008 -0.00006 -0.00019 -0.00018 -0.00265 -0.00255 -0.00265 -0.00254 -0.00243 -0.00254 3.10769 3.76055 7.00969 3.54525 2.64725 2.74396 2.79231 2.39945 3.06208 2.04090 2.72452 2.69550 2.77048 2.68454 2.59280 2.86411 2.82575 2.07184 2.65762 2.06426 2.65750 2.06904 2.08891 2.07341 2.08911 2.09060 2.09048 2.08282 2.67732 2.07078 2.06838 2.65908 2.65742 2.67088 2.07004 2.66287 2.07189 2.68220 2.68726 2.86835 2.07112 2.07233 2.09048 2.08447 2.08986 1.86209 1.34430 1.80954 1.19928 1.56138 2.73981 2.14169 2.10036 2.04066 2.04811 0.71943 1.81824 1.97147 2.10563 2.10003 2.07751 2.07835 2.07344 2.13125 2.07855 2.09992 2.10445 1.83647 1.99831 1.95689 2.16331 2.12597 1.98910 2.10519 2.09932 2.07868 2.12524 2.07486 2.08308 1.93423 1.89209 1.93167 1.89835 1.90870 1.89809 1.94584 1.94012 1.93360 1.87120 1.88488 1.88553 2.10673 2.08088 2.09557 2.07823 2.10289 2.10207 2.09121 2.05832 2.13324 2.06732 2.11377 2.10202 2.06832 2.07927 2.13559 2.06989 2.11213 2.10117 2.11295 2.08391 2.08632 2.11465 2.08500 2.08353 1.93999 1.94974 1.93971 1.88100 1.86768 1.88230 2.73926 0.84048 0.75030 -1.14849 1.09018 -0.80860 3.12586 0.01444 -1.28885 1.88292 -1.60473 1.56704 -0.01357 3.13177 -3.12091 0.02443 2.16640 0.00984 -1.00834 3.11828 -1.07394 3.12709 1.04678 2.09997 0.01782 -2.06249 -1.54319 -0.05233 -1.85950 0.32320 0.02476 -3.13492 -3.12053 0.00298 3.13076 -0.00696 -0.00715 3.13832 -0.03366 3.08310 3.12664 -0.03978 0.00303 -3.13867 3.12597 -0.01574 0.03210 3.06203 -3.08460 -0.05467 1.04140 -1.04539 3.14109 -2.12540 2.07100 -0.02570 -0.01986 -3.05764 -2.11040 1.13501 0.00538 -3.13697 -3.14005 0.00079 -0.00490 3.13718 3.13681 -0.00429 0.00066 -3.14142 -3.14017 0.00094 -3.11201 0.04255 -0.00193 -3.13055 3.11160 -0.03192 0.00095 3.14063 0.00208 -3.13592 3.13080 -0.00721 -0.00010 3.14071 -3.13970 0.00111 -0.00128 3.13672 3.13851 -0.00668 0.00026 -3.14055 -3.13953 0.00284 -2.06411 0.03767 2.14089 1.07565 -3.10576 -1.00254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000010 0.008451 0.001777 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.192254e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 4 4 4 5 5 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 21 22 23 24 24 24 2 3 6 18 7 10 14 6 10 36 8 12 9 13 11 15 11 25 16 26 17 27 28 29 30 31 32 33 17 34 35 19 20 22 37 23 38 22 23 24 39 40 41 42 43 1.6446 1.9901 3.7099 1.876 1.4009 1.452 1.4776 1.2698 1.6202 1.08 1.4417 1.4264 1.4661 1.4206 1.372 1.5156 1.4954 1.0964 1.4064 1.0924 1.4063 1.0949 1.1054 1.0972 1.1055 1.1063 1.1062 1.1022 1.4168 1.0958 1.0945 1.4071 1.4063 1.4133 1.0954 1.4091 1.0964 1.4194 1.422 1.5179 1.096 1.0966 1.1063 1.1031 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 7 7 10 6 1 1 5 4 4 8 7 7 9 8 8 11 4 4 5 9 9 10 7 7 16 8 8 17 4 4 4 28 28 29 9 9 9 31 31 32 12 12 17 13 13 16 1 1 19 18 18 22 18 18 23 22 22 23 19 19 21 20 20 21 21 21 21 41 41 42 1 1 1 1 1 1 4 4 4 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 3 6 18 6 18 18 10 14 14 10 5 36 36 8 12 12 9 13 13 11 15 15 5 11 11 10 25 25 16 26 26 17 27 27 28 29 30 29 30 30 31 32 33 32 33 33 17 34 34 16 35 35 19 20 20 22 37 37 23 38 38 23 24 24 21 39 39 21 40 40 41 42 43 42 43 43 106.7117 77.0185 103.6754 68.7006 89.4484 156.9468 122.712 120.3376 116.9242 117.3512 41.2057 104.1886 112.9534 120.6442 120.3216 119.0338 119.0812 118.7995 122.1109 119.0907 120.3151 120.5789 105.2272 114.491 112.1256 123.9505 121.8075 113.9665 120.6174 120.2847 119.0976 121.767 118.8809 119.3521 110.8253 108.4095 110.6714 108.7707 109.3622 108.7495 111.4872 111.1629 110.7863 107.2111 107.9954 108.034 120.7072 119.2254 120.0674 119.0736 120.4873 120.4392 119.8225 117.9327 122.2213 118.4514 121.1064 120.438 118.5076 119.1352 122.3571 118.593 121.0174 120.3895 121.0645 119.3981 119.5371 121.162 119.4603 119.3777 111.1499 111.7112 111.1401 107.7711 107.0102 107.8509 -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 = 0.0|-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 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 2 2 3 3 18 18 2 2 3 3 6 6 10 10 14 14 7 7 14 14 7 7 7 10 10 10 10 10 6 6 4 4 12 12 4 4 8 8 7 7 13 13 7 7 9 9 8 8 15 15 8 8 8 11 11 11 4 4 5 5 7 7 26 26 8 8 27 27 12 12 34 34 1 1 20 20 1 1 19 19 18 18 37 37 18 18 38 38 23 23 24 24 22 22 24 24 22 22 22 23 23 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 6 6 6 6 6 6 18 18 18 18 18 18 7 7 7 7 10 10 10 10 14 14 14 14 14 14 6 6 10 10 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 15 15 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 24 5 36 5 36 5 36 19 20 19 20 19 20 8 12 8 12 5 11 5 11 28 29 30 28 29 30 1 36 4 11 9 13 9 13 16 26 16 26 11 15 11 15 17 27 17 27 10 25 10 25 31 32 33 31 32 33 9 25 9 25 17 34 17 34 16 35 16 35 13 35 13 35 22 37 22 37 23 38 23 38 21 39 21 39 21 40 21 40 19 39 19 39 20 40 20 40 41 42 43 41 42 156.9753 48.1991 42.9833 -65.793 62.5076 -46.2686 179.1982 0.9217 -73.7271 107.9964 -91.8704 89.8531 -0.7455 179.4666 -178.8246 1.3875 124.0985 0.5299 -57.7609 178.6705 -61.5453 179.1506 59.9638 120.2674 0.9633 -118.2235 -88.4349 -3.0006 -106.5176 18.5442 1.4111 -179.6197 -178.7984 0.1708 179.3833 -0.3925 -0.4079 179.8163 -1.9403 176.6459 179.1261 -2.2877 0.1718 -179.8358 179.1082 -0.8994 1.8474 175.4497 -176.7349 -3.1326 59.7215 -59.8419 180.0235 -121.7136 118.723 -1.4116 -1.1245 -175.1763 -120.9111 65.0371 0.3066 -179.7355 -179.915 0.043 -0.2783 179.7479 179.7293 -0.2445 0.0375 -179.9887 -179.9201 0.0537 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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 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 0 322.27649999999977 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0.30423 1.13251 0.85907 0.95486 1.02165 1.15034 1.24232 1.02351 0.40849 0.46536 0.32539 1.13253 0.85904 0.95844 1.01774 1.19630 1.01521 1.19918 0.42844 0.29847 0.41979 1.15915 0.83110 0.81731 0.73687 0.98610 1.13906 0.95726 0.10879 0.36488 0.13012 1.15964 0.83035 0.86970 0.77656 0.91997 0.97624 1.03692 0.04856 0.30332 0.15058 1.15939 0.83086 0.82609 0.87303 0.94084 1.17405 0.91714 0.22380 0.47367 0.18731 1.17435 0.81383 0.76340 0.33355 0.82410 0.80245 0.95636 0.03426 0.16212 -0.13377 1.17425 0.81381 0.74750 0.46213 0.91504 0.83471 0.89566 -0.07532 0.17281 -0.16482 1.17438 0.81384 0.76177 0.33721 0.91451 0.77245 0.90364 -0.08343 0.15301 -0.18204 1.17430 0.81417 0.76515 0.27287 0.86868 0.85096 0.85676 -0.02409 0.17346 0.09427 1.17427 0.81398 0.74438 0.56442 0.92521 0.82355 0.90668 0.09058 0.23837 0.21262 1.17428 0.81407 0.74722 0.50696 0.91310 0.82373 0.91432 0.10627 0.24575 0.11920 1.17434 0.81397 0.75154 0.55822 0.90450 0.78245 0.94653 0.07098 0.23593 0.14026 1.17423 0.81431 0.73313 0.72002 0.93411 0.95010 0.80394 0.16069 0.21703 0.11965 1.17415 0.81427 0.72258 0.73439 0.93576 0.92649 0.89034 0.24558 0.21330 0.17710 1.17439 0.81408 0.75573 0.53845 0.91174 0.77091 0.93495 0.05920 0.20236 0.09219 1.17433 0.81412 0.74919 0.52680 0.92580 0.80169 0.91091 0.17212 0.23417 -0.02148 1.17419 0.81390 0.74904 0.52618 0.89331 0.88483 0.91017 0.13108 0.05443 -0.03927 1.17439 0.81396 0.75969 0.51651 0.85298 0.85603 0.90508 0.18629 0.17239 -0.05291 1.17438 0.81399 0.75558 0.54048 0.82993 0.82453 0.96312 0.11131 0.04779 0.18692 1.17443 0.81400 0.76551 0.36293 0.83048 0.83204 0.91678 0.00286 0.01343 -0.19897 1.17436 0.81403 0.75240 0.53941 0.84657 0.84855 0.93714 0.15663 0.14535 0.21805 1.17435 0.81404 0.75166 0.54176 0.86173 0.85930 0.91285 0.22044 0.20378 0.00235 1.17415 0.81430 0.72414 0.72723 0.92634 0.91392 0.91302 0.22074 0.19565 0.20765 0.51730 0.25195 0.51923 0.26791 0.51981 0.23455 0.50774 0.23503 0.50516 0.23360 0.51576 0.26734 0.50940 0.25201 0.50933 0.25247 0.51222 0.25067 0.51813 0.25025 0.51951 0.24730 0.48444 0.19534 0.50939 0.21760 0.50800 0.21111 0.51885 0.23155 0.51774 0.23455 0.50884 0.25380 0.51311 0.25680 0.50859 0.25211 2.7305 5.4993 -2.9511 6.8123 -132.8553 -163.0015 -132.1023 -15.7541 17.7016 6.1772 9.7977 -20.3484 10.5507 -15.7541 17.7016 6.1772 75.2704 16.7175 -124.7138 40.8790 107.9210 -88.8011 67.6655 14.2167 -49.3315 0.0632 -9956.8843 -1669.9811 -2474.1792 -798.1295 -331.3252 -810.4569 258.2159 -370.6665 259.2207 -2082.4741 -2116.1693 -701.4556 134.1739 -94.7002 -268.0798 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.27649999999977 AuxInfo=1/0/N:24,15,14,17,16,13,12,22,23,19,20,11,21,9,18,8,7,10,6,5,4,2,3,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.1,24.3/rA:43S3O1ONN2N2C3C3C3CC3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s4;s7;s8;s3s4s5;s9s10;s7;s8;s4;s9;s12;s13s16;s1;s18;s18;;s19s21;s20s21;s21;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s6;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.644596 0.000000 1.990110 2.923616 0.000000 4.090486 4.822622 2.353284 0.000000 2.878768 3.379962 2.448699 2.443179 0.000000 3.709863 3.704951 3.515674 3.288646 1.269752 0.000000 5.324758 5.836115 3.492638 1.400881 3.583363 4.112043 0.000000 5.703824 5.820917 3.987884 2.469816 4.094795 4.311540 1.441740 0.000000 4.938890 4.710147 3.539658 2.869542 3.681094 3.737505 2.506552 1.466096 0.000000 2.907781 3.403067 1.457431 1.452045 1.620157 2.475381 2.503891 2.920556 2.531871 0.000000 3.602560 3.413555 2.435542 2.478885 2.585746 2.807749 2.834896 2.447031 1.372047 1.495381 0.000000 6.508803 7.179653 4.642449 2.452477 4.708459 5.258715 1.426387 2.471704 3.807262 3.802666 4.261035 0.000000 7.105758 7.151995 5.362883 3.750937 5.458364 5.556881 2.463755 1.420602 2.526212 4.340446 3.756698 2.818376 0.000000 4.346055 5.468576 2.852263 1.477609 2.909915 3.958493 2.497367 3.825480 4.346532 2.496963 3.832165 2.867828 4.960548 0.000000 5.919269 5.317226 4.769990 4.384349 4.937936 4.752746 3.897007 2.586448 1.515617 3.917014 2.509062 5.057116 2.988515 5.860753 0.000000 7.750713 8.273396 5.854681 3.738443 5.919595 6.303194 2.460854 2.842826 4.308673 4.964550 5.107170 1.406369 2.433369 4.274000 5.250956 0.000000 8.021115 8.272842 6.167744 4.257157 6.246028 6.441417 2.856332 2.469683 3.819173 5.193504 4.916685 2.453585 1.406301 5.157573 4.393967 1.416774 0.000000 1.876027 2.771829 2.721789 5.048158 4.555148 5.485487 6.160584 6.527828 5.826032 4.087424 4.662768 7.237604 7.839609 5.201546 6.692395 8.425632 8.702880 0.000000 2.850476 4.090743 3.259686 5.330545 5.195616 6.292036 6.460462 7.060264 6.614373 4.700582 5.537237 7.323433 8.334260 5.139271 7.624873 8.549721 9.012967 1.407148 0.000000 2.822881 2.945209 3.655111 5.977014 5.493018 6.247226 6.931550 7.041683 6.151706 4.900093 5.086313 8.088773 8.270824 6.361444 6.728320 9.161032 9.253117 1.406257 2.463289 0.000000 4.691693 5.311861 5.111880 7.245455 7.276147 8.247122 8.150057 8.471025 7.877395 6.536573 6.963643 9.039757 9.598535 7.296538 8.552755 10.092665 10.358354 2.816215 2.466262 2.466101 0.000000 4.161421 5.188055 4.465552 6.473498 6.563008 7.650390 7.480159 8.023174 7.598175 5.921789 6.630931 8.264558 9.205595 6.286348 8.497947 9.409102 9.847905 2.423343 1.413349 2.830786 1.419373 0.000000 4.138948 4.346002 4.756693 7.008629 6.795404 7.610141 7.885156 8.004846 7.199977 6.077097 6.259576 8.942511 9.146885 7.309128 7.708347 9.961777 10.064787 2.419660 2.829485 1.409133 1.422036 2.443104 0.000000 6.209365 6.769547 6.543919 8.583944 8.768832 9.748767 9.402144 9.699211 9.153319 7.959347 8.335847 10.207229 10.736656 8.602617 9.746219 11.187673 11.443028 4.334056 3.859692 3.853147 1.517865 2.557121 2.551455 0.000000 3.270993 2.625039 2.697564 3.442858 2.914516 2.976450 3.926635 3.461116 2.161074 2.184060 1.096370 5.352656 4.678185 4.672142 2.747063 6.186546 5.917384 4.332421 5.423389 4.537220 6.655861 6.487930 5.770883 8.038406 0.000000 6.616668 7.502838 4.820090 2.697652 4.868121 5.558521 2.190741 3.467437 4.693231 4.148113 4.915707 1.092359 3.910560 2.501953 6.034237 2.159928 3.435334 7.310056 7.214750 8.298789 9.070051 8.154269 9.118007 10.221668 5.979811 0.000000 7.613018 7.437171 5.988118 4.636296 6.088762 6.038057 3.453756 2.172412 2.743438 4.984324 4.104191 3.913257 1.094888 5.938657 2.600349 3.425188 2.164706 8.323477 8.938457 8.593916 10.022559 9.767638 9.454266 11.128616 4.854237 5.005413 0.000000 5.180501 6.248476 3.845243 2.136966 3.272883 4.111829 2.825935 4.189851 4.872278 3.237795 4.483126 2.854156 5.178275 1.105403 6.371463 4.185688 5.195332 6.200311 6.134800 7.385655 8.358628 7.306387 8.373402 9.667926 5.365957 2.296819 6.194200 0.000000 3.574550 4.869289 2.491591 2.100277 2.540056 3.732934 3.387050 4.569910 4.793818 2.494615 3.980181 3.945213 5.824593 1.097197 6.279636 5.350697 6.162699 4.501329 4.415766 5.763238 6.726973 5.657524 6.750907 8.084990 4.613659 3.589023 6.734994 1.790614 0.000000 4.874847 6.089222 3.253354 2.135127 3.917087 5.006867 2.812937 4.169109 4.839349 3.223354 4.459488 2.849736 5.158203 1.105511 6.316016 4.180497 5.182481 5.357866 5.062756 6.501640 7.082995 6.031431 7.270103 8.270635 5.311725 2.305443 6.170474 1.803988 1.790465 0.000000 6.754195 6.119993 5.629453 4.917960 5.404035 5.011648 4.272443 2.903092 2.179307 4.589978 3.254505 5.290566 2.957209 6.380533 1.106311 5.297503 4.298711 7.680134 8.613813 7.762097 9.634636 9.540362 8.783201 10.845150 3.545660 6.309900 2.360004 6.727963 6.870769 6.902323 0.000000 6.482297 5.943846 5.203611 4.870898 5.768750 5.733429 4.236693 2.898836 2.175185 4.545047 3.233959 5.252293 2.983472 6.314363 1.106229 5.278484 4.308244 6.983169 7.838285 6.913335 8.527075 8.561194 7.728925 9.600612 3.489262 6.260153 2.434789 6.895031 6.800392 6.596205 1.780987 0.000000 5.603127 4.729737 4.801016 4.888615 4.972446 4.700784 4.673189 3.503912 2.167386 4.103970 2.609260 5.943715 4.074227 6.334859 1.102183 6.270738 5.479887 6.378502 7.458926 6.256402 8.256316 8.322060 7.270805 9.461071 2.380153 6.857188 3.691182 6.910230 6.581564 6.854237 1.786659 1.787029 0.000000 8.656863 9.275743 6.754914 4.614309 6.808015 7.221475 3.447701 3.938618 5.404408 5.927732 6.174709 2.164154 3.429194 4.891721 6.321115 1.095810 2.182596 9.283409 9.289785 10.070900 10.849690 10.103639 10.819006 11.891054 7.259867 2.472609 4.333856 4.665308 5.988762 4.666417 6.322558 6.301387 7.353800 0.000000 9.080894 9.271032 7.230347 5.351683 7.304979 7.431657 3.950873 3.459517 4.701067 6.263694 5.889773 3.444996 2.176600 6.222896 5.022194 2.185529 1.094544 9.724454 10.035589 10.216195 11.283506 10.819220 10.984172 12.313131 6.845444 4.336188 2.498331 6.211943 7.242748 6.200137 4.785140 4.810095 6.124291 2.520320 0.000000 4.110167 3.797984 3.676358 3.331071 1.961662 1.079955 3.851138 3.695764 2.936209 2.476327 2.210339 5.096050 4.860082 4.342627 3.773983 5.974323 5.885951 5.750779 6.665012 6.330197 8.415032 7.953034 7.673371 9.885649 2.375003 5.599480 5.199105 4.564250 4.316371 5.316060 3.971410 4.803647 3.718907 6.962170 6.823294 0.000000 2.987229 4.492121 3.197573 4.960291 4.879850 6.060867 6.164386 6.963961 6.692813 4.536092 5.618588 6.898899 8.251480 4.491902 7.861472 8.191726 8.807689 2.184646 1.095416 3.455511 3.458371 2.183151 3.924860 4.738934 5.668115 6.647378 8.963125 5.410964 3.694650 4.394236 8.786401 8.139039 7.802827 8.860537 9.852897 6.560872 0.000000 2.904702 2.395471 3.855695 6.102896 5.391947 5.944245 6.991724 6.913847 5.843327 4.868507 4.783036 8.255721 8.124325 6.686428 6.236119 9.271807 9.224293 2.163557 3.442720 1.096396 3.472031 3.926692 2.200330 4.750089 4.040164 8.579046 8.334645 7.667228 6.129948 6.961237 7.233983 6.482870 5.619328 10.244423 10.164284 5.914581 4.342062 0.000000 5.022711 6.186401 5.173086 6.967649 7.234202 8.387041 7.952951 8.621444 8.347310 6.603712 7.431974 8.581379 9.761543 6.587974 9.321506 9.722432 10.275626 3.417390 2.172445 3.926774 2.179366 1.095997 3.438083 2.763753 7.395068 8.354468 10.390805 7.561533 5.983480 6.192346 10.352115 9.349147 9.228700 10.321899 11.232320 8.745514 2.506320 5.022618 0.000000 4.992500 4.901583 5.619573 7.838788 7.610121 8.325692 8.625322 8.595993 7.698949 6.854349 6.839957 9.719790 9.667894 8.257948 8.013273 10.661392 10.647704 3.414858 3.926120 2.169858 2.180554 3.437174 1.096635 2.750694 6.253901 9.974235 9.866932 9.327517 7.744903 8.228425 9.087553 7.960783 7.489262 11.544095 11.518477 8.293624 5.021490 2.535426 4.345042 0.000000 6.675978 7.109214 7.273515 9.419069 9.380991 10.303869 10.291744 10.552561 9.907939 8.687279 9.026458 11.158701 11.624833 9.449256 10.441237 12.165629 12.392253 4.841423 4.496830 4.214352 2.177018 3.277343 2.884895 1.106252 8.623654 11.182214 11.980342 10.502979 8.857737 9.189110 11.535711 10.335495 10.061424 12.898491 13.273945 10.462235 5.400142 5.002774 3.514304 2.831758 0.000000 6.706215 7.471386 6.922691 8.830783 9.156138 10.216547 9.655053 10.083418 9.676929 8.355527 8.876339 10.333912 11.104899 8.684906 10.379213 11.326304 11.695824 4.855641 4.075512 4.646574 2.181601 2.664595 3.473443 1.103057 8.687241 10.244946 11.575734 9.719454 8.175608 8.247401 11.470535 10.223563 10.182755 11.949177 12.564086 10.418676 4.763039 5.629267 2.409297 3.822419 1.784771 0.000000 6.690543 7.108719 6.813730 8.760937 9.132023 10.076294 9.438646 9.614294 9.069948 8.165534 8.386714 10.233571 10.548473 8.911964 9.537942 11.105493 11.261306 4.842745 4.517744 4.194589 2.176626 3.303944 2.854871 1.105898 8.098158 10.332308 10.865917 10.001440 8.508886 8.537461 10.644121 9.275332 9.270466 11.811263 12.068435 10.100380 5.426864 4.972420 3.555467 2.775816 1.778369 1.785391 0.000000 0.3761945 0.1171093 0.1108224 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= 274 274 274 275 275 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88131 LenC2= 14572 LenP2D= 44586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.70D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 269 269 269 269 269 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1407.73233537749 -1407.64476634786 0.087569029628 -1408.12188072138 -0.477114373518 -1408.14111720330 -0.019236481925 -1408.38274884588 -0.241631642582 -1408.40691377282 -0.024164926933 -1408.41334989203 -0.006436119215 -1408.41415888026 -0.000808988223 -1408.41421877474 -0.000059894485 -1408.41423061971 -0.000011844970 -1408.41431357010 -0.000082950389 -1408.41431318813 0.000000381966 -1408.41431416056 -0.000000972429 -1408.41431446520 -0.000000304643 -1408.41431450315 -0.000000037950 -1408.41431451015 -0.000000006997 -1408.41431451108 -0.000000000932 -1408.41431451120 -0.000000000116 -1408.41431451120 -0.000000000005 -1408.41431451 19 1.404334613759e+03 -7.592862363328e+03 2.632790949235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07424209e+00 2.16361050e+00 -1.16105773e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 8 8 7 7 7 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 1 1 1 0.040230841 0.097763866 -0.010825017 -0.101372336 -0.005822200 0.148163346 0.049148251 -0.159694368 -0.090355358 -0.002988268 -0.001411832 -0.003175291 0.009984551 0.007626999 -0.014043683 0.035812240 0.025030518 0.006653988 -0.006824142 -0.004111165 -0.009748616 -0.002291720 -0.000453373 0.004738401 0.013026829 0.005001348 0.000078715 0.003911903 -0.002851721 -0.007511835 -0.023031100 -0.009945699 -0.008299083 -0.014146534 -0.005244403 -0.000954027 -0.001904633 0.001494416 0.012144654 -0.003967228 -0.002148599 0.002314916 0.002104658 0.003342615 0.010351791 0.013915732 0.004427902 -0.004293165 0.010931726 0.002731778 -0.007071921 -0.020576785 0.039967032 -0.040946611 0.013534219 -0.012063310 -0.005057342 -0.004101699 0.000359011 0.019308001 -0.001851590 0.003825750 -0.005246923 -0.000879448 -0.000404631 0.000434951 0.000142343 -0.001056313 -0.000354377 -0.005672104 0.008005145 -0.008767202 -0.000392914 0.001050657 0.004011281 0.004469617 0.001285817 -0.000573065 0.000450551 0.000597254 0.002101401 0.000866292 -0.000995795 0.002014938 -0.000212314 0.002411310 0.001621907 -0.003377273 -0.000094999 0.005356681 0.002865388 0.003537529 -0.000449895 0.004420037 -0.000936817 0.000498611 -0.003436419 -0.001392020 -0.000017213 0.001132235 -0.000149498 -0.003099912 0.005012545 0.001898234 0.000582312 -0.011416848 -0.004755352 0.003265956 -0.000749722 -0.000749697 0.001787133 0.001477343 -0.001591559 -0.000155024 0.001179432 0.000198654 -0.004908509 -0.003632838 0.003116349 0.001397626 -0.000277188 0.003734143 0.001398139 0.002342807 -0.001570816 -0.002648257 -0.003856437 0.000037841 0.000277577 0.159694368 0.026294572 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1408.53554635880 -1408.53557000199 -0.000023643186 -1408.53556915446 0.000000847528 -1408.53557013142 -0.000000976964 -1408.53557012805 0.000000003372 -1408.53557015598 -0.000000027927 -1408.53557016189 -0.000000005914 -1408.53557016201 -0.000000000115 -1408.53557016201 0.000000000001 -1408.53557016 9 1.402461319117e+03 -7.581655817652e+03 2.629464564626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.214848 -18.776503 -18.761330 -14.052119 -14.047101 -14.043570 -10.016860 -9.958484 -9.944509 -9.935211 -9.931370 -9.930799 -9.927445 -9.923044 -9.922206 -9.920304 -9.919253 -9.911601 -9.909686 -9.907858 -9.905241 -9.904654 -9.903500 -9.899387 -7.809339 -5.829933 -5.828340 -5.822292 -0.960880 -0.927641 -0.907232 -0.866147 -0.799545 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1.319003 1.339292 1.363935 1.381429 1.431605 1.441556 1.480517 1.508940 1.588468 1.765975 5.064979 5.123745 5.178847 7.421167 22.284282 22.305842 22.497948 22.518337 22.553945 22.559086 22.573621 22.590347 22.603147 22.622924 22.626380 22.643686 22.681043 22.683179 22.697817 22.766410 22.767807 22.788070 31.302529 31.509582 31.559809 41.425331 41.556598 191.666105 121.096711 29.117482 29.119666 22.046547 22.045800 22.046978 15.960209 15.954830 15.953500 15.956799 15.955080 15.955134 15.957066 15.954486 15.955194 15.954958 15.953060 15.955676 15.954210 15.954274 15.952307 15.955971 15.955461 15.955610 18.401982 17.465534 17.468987 17.476859 2.101139 2.436821 2.419392 2.280584 1.533339 1.558081 1.557858 1.715482 1.618076 1.792241 1.598411 1.556021 1.946002 1.533711 1.824717 2.075557 1.509815 1.459587 1.784993 1.528714 1.495033 1.343884 1.504565 1.343879 1.388504 1.680163 1.310946 1.443755 1.418377 1.411327 1.319681 1.255777 1.290011 1.207861 1.445036 1.079172 1.013967 1.303081 1.636356 1.403207 1.515583 1.383737 1.253028 1.375492 1.148258 1.644509 1.516696 1.627151 1.394233 1.530113 1.522279 1.903793 1.371245 1.302542 2.054590 1.192813 1.904930 1.622723 2.228435 1.421343 1.911243 1.800430 2.677654 2.148932 1.499405 1.392527 1.667387 1.591805 2.602003 1.804559 2.501089 1.638938 1.667040 1.210714 1.160901 1.583671 1.246723 1.582055 1.434854 1.409572 1.555200 1.578024 1.191431 1.315722 1.434807 1.329457 1.199560 1.238744 1.297831 1.642011 1.289999 1.519977 0.968296 1.279936 1.442098 1.334626 1.377951 1.685791 1.129152 1.584768 1.322637 1.485386 1.385120 1.326189 1.400207 1.310074 1.394500 1.136970 1.517207 1.305638 1.915551 1.633794 1.417634 1.386584 1.543569 1.752956 1.746070 1.735716 1.639798 1.596398 1.688537 1.505975 1.750326 1.668262 1.818507 1.679086 1.866459 1.848352 1.852665 2.027753 2.153206 1.691623 1.619249 1.860404 1.758610 2.392127 1.973489 1.926592 2.029199 1.818033 1.885316 1.788768 2.099546 1.984704 1.967270 2.152919 1.821920 2.004663 1.961521 1.743237 2.178667 1.763937 2.073793 2.149565 2.439682 2.204233 2.249921 2.493086 1.999139 2.397079 2.228607 2.036873 2.491391 2.522386 3.475337 2.621240 3.384398 2.150797 2.371140 2.199075 1.982245 2.219890 2.665262 2.523171 2.541466 2.441081 2.270899 2.317223 2.349389 2.426066 2.210913 2.641260 2.695568 2.289421 2.576913 3.130596 2.949221 2.947232 2.827079 2.931615 2.923622 2.992101 3.051315 2.938529 2.974741 2.957485 2.999250 3.026239 2.844995 2.916820 3.044961 2.842502 2.555827 2.873301 2.634914 2.679869 2.787788 2.672522 2.728359 3.146665 2.792174 2.926889 2.734022 2.955664 3.015725 2.813252 2.926209 3.178345 2.845346 2.586669 2.821054 2.890640 2.972729 3.162891 3.491725 3.070858 3.023747 4.529334 4.164565 5.231982 13.840757 13.858126 13.831269 29.754008 57.407903 57.409064 57.407880 57.411199 57.400454 57.402997 57.403370 57.402038 57.401667 57.411290 57.389653 57.384233 57.397786 57.396060 57.403418 57.394440 57.383508 57.382288 80.101493 80.053200 80.062557 105.855148 105.842580 495.347816 1.402461319117D+03 PT37258.400S Mon Apr 9 23:26:54 2018 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 S O O N N N 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 H H H 1.130227 -0.583498 -0.525136 -0.230633 -0.071836 -0.606174 0.269344 0.224235 0.434658 0.153455 -0.494057 -0.364908 -0.378701 -0.627203 -0.833951 -0.254000 -0.287654 -0.097861 -0.184411 -0.248043 0.486515 -0.432497 -0.342264 -0.817145 0.230743 0.212851 0.245638 0.257228 0.261239 0.216905 0.238594 0.238209 0.237115 0.231623 0.233192 0.320218 0.273005 0.280898 0.249605 0.247719 0.237361 0.230094 0.239300 0.00000 -14.04357 -10.01686 -9.95848 -9.94451 -9.93521 -9.93137 -9.93080 -9.92745 -9.92304 -9.92221 -9.92030 -9.91925 -9.91160 -9.90969 -9.90786 -9.90524 -9.90465 -9.90350 -9.89939 -7.80934 -5.82993 -5.82834 -5.82229 -0.96088 -0.92764 -0.90723 -0.86615 -0.79954 -0.78094 -0.75009 -0.72769 -0.69375 -0.68918 -0.68022 -0.67177 -0.66002 -0.62312 -0.61279 -0.60861 -0.57443 -0.56748 -0.56007 -0.53232 -0.52898 -0.49360 -0.48642 -0.47580 -0.46310 -0.44934 -0.43347 -0.42166 -0.41838 -0.41376 -0.40091 -0.39786 -0.39508 -0.39233 -0.38782 -0.38554 -0.38223 -0.37822 -0.36197 -0.35477 -0.35180 -0.34673 -0.34269 -0.34228 -0.33766 -0.32960 -0.32637 -0.32168 -0.31490 -0.31462 -0.30094 -0.29042 -0.27663 -0.26337 -0.25120 -0.24283 -0.23747 -0.23540 -0.21824 -0.21259 -0.19480 -0.17182 -0.11843 -0.09529 -0.07059 -0.05503 -0.04277 -0.02742 -0.02395 0.00096 0.00545 0.06889 0.07995 0.08375 0.08505 0.08869 0.10149 0.10420 0.10808 0.11014 0.11881 0.12261 0.12546 0.12901 0.13851 0.14037 0.14432 0.14545 0.14958 0.15335 0.16111 0.16765 0.16967 0.17040 0.17316 0.17482 0.18785 0.19292 0.19504 0.20201 0.21227 0.22179 0.23222 0.23347 0.23719 0.23864 0.24967 0.25294 0.26594 0.26876 0.27343 0.27500 0.28053 0.29041 0.29915 0.30661 0.31142 0.31295 0.32279 0.32689 0.32829 0.33734 0.33934 0.34327 0.34899 0.35268 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22.76641 22.76781 22.78807 31.30253 31.50958 31.55981 41.42533 41.55660 191.66610 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 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0.19401 0.15918 1.17431 0.81408 0.74710 0.53351 0.87377 0.84760 0.91559 0.08211 0.18751 0.16253 1.17437 0.81398 0.75112 0.57477 0.87068 0.81739 0.92739 0.08532 0.19500 0.17289 1.17423 0.81435 0.73491 0.70795 0.97489 0.93228 0.78569 0.22764 0.19533 0.09719 1.17418 0.81429 0.72208 0.74038 0.93634 0.92120 0.87840 0.24746 0.21874 0.16919 1.17442 0.81410 0.75473 0.55081 0.87806 0.80910 0.91290 0.13541 0.15181 0.06420 1.17437 0.81415 0.74925 0.53683 0.88839 0.83510 0.89564 0.16331 0.21461 0.00738 1.17444 0.81392 0.74728 0.60240 0.82978 0.81879 0.92673 0.12304 0.11241 0.01381 1.17440 0.81408 0.75608 0.52033 0.85024 0.84051 0.91806 0.15477 0.16421 0.00837 1.17439 0.81405 0.75531 0.54143 0.82863 0.81769 0.96587 0.04818 0.07135 0.20644 1.17446 0.81405 0.76270 0.38680 0.82685 0.81659 0.91566 0.02813 0.04858 -0.22669 1.17441 0.81407 0.75423 0.54251 0.83910 0.83236 0.93599 0.14718 0.16286 0.19718 1.17439 0.81406 0.75255 0.55163 0.84931 0.84011 0.92089 0.18855 0.18985 0.05386 1.17419 0.81433 0.72341 0.73344 0.90194 0.90276 0.92912 0.18809 0.18974 0.24435 0.50817 0.16815 0.51759 0.23347 0.51813 0.24148 0.51117 0.25501 0.50827 0.21421 0.51126 0.25688 0.50761 0.26099 0.50672 0.25624 0.51058 0.24889 0.51606 0.25716 0.51596 0.25566 0.48857 0.27523 0.51291 0.24089 0.50483 0.20385 0.51533 0.24592 0.51461 0.24658 0.50670 0.25684 0.51092 0.26239 0.50691 0.25679 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 S O O N N N 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 H H H 0.756983 -0.568874 -0.370983 -0.150241 -0.037448 -0.207531 0.156298 0.252613 0.364806 -0.032356 -0.451487 -0.338106 -0.382908 -0.644458 -0.822274 -0.245539 -0.279025 -0.162610 -0.201038 -0.223332 0.452873 -0.399872 -0.335190 -0.801366 0.323677 0.248938 0.240389 0.233817 0.277519 0.231864 0.231400 0.237044 0.240530 0.226774 0.228381 0.236202 0.246195 0.291316 0.238749 0.238813 0.236459 0.226692 0.236306 0.00000 -3.68343048e-01 -1.71020311e+00 -1.06466645e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9362 -4.3469 -2.7061 5.2053 -123.0690 -166.4870 -133.2478 2.2977 7.7232 -12.4875 17.8656 -25.5524 7.6868 2.2977 7.7232 -12.4875 -78.4832 -436.4185 -65.9540 -22.0489 -187.0885 -54.0539 13.5747 -123.6977 -52.5865 -7.8383 -9311.2029 -3004.9426 -1982.1071 144.0554 -679.6864 -3.8827 -306.7518 -589.4315 -200.4709 -2094.2980 -1840.6164 -814.0647 -82.2056 -211.9282 65.1900 0 -1408.5355702 8.308E-9 9.4E-6 13.2826341,-18.9975493,5.7149151,1.7083042,5.7420027,-9.2841305 C01[X(C18H19N3O2S1)] -0.368343 -1.7102031 -1.0646665 @ -0.000005515 -0.000004054 0.000023500 0.000000512 -0.000005459 -0.000017168 -0.000018790 -0.000014343 -0.000004132 0.000023071 0.000012311 -0.000009021 0.000015529 -0.000021389 -0.000005370 0.000001858 0.000012258 -0.000000038 -0.000013196 0.000003008 -0.000001896 0.000003736 -0.000001218 0.000008106 0.000009941 -0.000001130 -0.000004196 0.000001386 0.000020390 0.000052167 -0.000002831 -0.000004457 -0.000020563 0.000015095 -0.000008764 0.000001375 0.000000698 0.000000239 -0.000009609 -0.000022234 -0.000001873 0.000003912 0.000001469 0.000000326 0.000001657 -0.000005886 0.000007611 -0.000004899 -0.000001087 0.000001785 -0.000002053 -0.000018589 -0.000008411 -0.000017071 0.000008953 0.000018073 0.000013966 0.000000031 -0.000014579 0.000003704 0.000007271 0.000010215 -0.000003968 -0.000002871 -0.000015784 -0.000001834 -0.000007123 0.000008971 0.000005209 -0.000006877 0.000005711 -0.000001952 0.000003525 -0.000005619 0.000002408 0.000000111 0.000003642 0.000000774 0.000000879 -0.000002309 -0.000003749 -0.000004055 0.000005347 0.000000808 0.000001784 0.000001259 0.000002797 0.000003838 0.000010395 -0.000002482 -0.000000428 -0.000007888 -0.000004651 -0.000002236 -0.000004248 -0.000004444 0.000003818 -0.000005055 -0.000001111 -0.000000711 0.000004381 -0.000002802 -0.000000875 0.000001858 -0.000004961 0.000001708 -0.000005159 0.000010194 -0.000001664 0.000001109 0.000000382 0.000002628 0.000002592 0.000000958 -0.000002083 0.000004891 0.000002356 0.000001005 -0.000002852 -0.000002952 0.000005362 -0.000006160 0.000006096 -0.000004445 0.000006870 0.000000145 0.000007288 -0.000002492 -0.000009592 322.27649999999977 AuxInfo=1/0/N:24,15,14,17,16,13,12,22,23,19,20,11,21,9,18,8,7,10,6,5,4,2,3,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.1,24.3/rA:43S3O1ONN2N2C3C3C3CC3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s4;s7;s8;s3s4s5;s9s10;s7;s8;s4;s9;s12;s13s16;s1;s18;s18;;s19s21;s20s21;s21;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s6;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000292684 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H19N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.27649999999977 0 1 AuxInfo=1/0/N:24,15,14,17,16,13,12,22,23,19,20,11,21,9,18,8,7,10,6,5,4,2,3,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.1,24.3/rA:43S3O1ONN2N2C3C3C3CC3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s4;s7;s8;s3s4s5;s9s10;s7;s8;s4;s9;s12;s13s16;s1;s18;s18;;s19s21;s20s21;s21;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s6;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15038.inp" -scrdir="/scratch/" chk=000292684-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 000292684 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 32 16 16 14 14 14 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 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000048 0.069092 0.026363 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.604321e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2141.1943598873 286 664 286 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.27649999999977 AuxInfo=1/0/N:24,15,14,17,16,13,12,22,23,19,20,11,21,9,18,8,7,10,6,5,4,2,3,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.1,24.3/rA:43S3O1ONN2N2C3C3C3CC3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s4;s7;s8;s3s4s5;s9s10;s7;s8;s4;s9;s12;s13s16;s1;s18;s18;;s19s21;s20s21;s21;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s6;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.644596 0.000000 1.990110 2.923616 0.000000 4.090486 4.822622 2.353285 0.000000 2.878768 3.379962 2.448700 2.443179 0.000000 3.709862 3.704951 3.515674 3.288646 1.269753 0.000000 5.324758 5.836114 3.492638 1.400881 3.583362 4.112043 0.000000 5.703824 5.820917 3.987885 2.469816 4.094796 4.311541 1.441740 0.000000 4.938891 4.710147 3.539659 2.869541 3.681095 3.737505 2.506552 1.466096 0.000000 2.907780 3.403066 1.457431 1.452045 1.620158 2.475382 2.503891 2.920557 2.531871 0.000000 3.602560 3.413554 2.435542 2.478885 2.585746 2.807749 2.834895 2.447031 1.372047 1.495381 0.000000 6.508803 7.179652 4.642449 2.452477 4.708459 5.258715 1.426387 2.471704 3.807262 3.802666 4.261034 0.000000 7.105759 7.151994 5.362883 3.750937 5.458365 5.556882 2.463756 1.420601 2.526212 4.340446 3.756698 2.818376 0.000000 4.346055 5.468576 2.852263 1.477610 2.909915 3.958493 2.497367 3.825480 4.346532 2.496963 3.832165 2.867828 4.960548 0.000000 5.919269 5.317226 4.769990 4.384349 4.937936 4.752746 3.897008 2.586448 1.515618 3.917014 2.509062 5.057116 2.988516 5.860753 0.000000 7.750713 8.273396 5.854681 3.738443 5.919595 6.303195 2.460855 2.842826 4.308673 4.964551 5.107170 1.406370 2.433369 4.274000 5.250956 0.000000 8.021115 8.272841 6.167744 4.257156 6.246028 6.441417 2.856332 2.469682 3.819173 5.193504 4.916684 2.453584 1.406301 5.157573 4.393967 1.416774 0.000000 1.876028 2.771828 2.721789 5.048158 4.555148 5.485487 6.160584 6.527828 5.826032 4.087423 4.662768 7.237604 7.839609 5.201546 6.692395 8.425632 8.702880 0.000000 2.850476 4.090743 3.259686 5.330545 5.195615 6.292035 6.460463 7.060264 6.614373 4.700582 5.537237 7.323433 8.334260 5.139272 7.624873 8.549722 9.012967 1.407147 0.000000 2.822881 2.945209 3.655111 5.977014 5.493017 6.247225 6.931550 7.041683 6.151706 4.900093 5.086313 8.088773 8.270824 6.361444 6.728320 9.161033 9.253116 1.406257 2.463289 0.000000 4.691693 5.311861 5.111880 7.245455 7.276147 8.247122 8.150057 8.471025 7.877395 6.536572 6.963644 9.039758 9.598536 7.296538 8.552756 10.092666 10.358354 2.816215 2.466262 2.466101 0.000000 4.161420 5.188055 4.465552 6.473498 6.563007 7.650389 7.480159 8.023174 7.598174 5.921788 6.630931 8.264558 9.205595 6.286348 8.497947 9.409102 9.847904 2.423342 1.413349 2.830786 1.419373 0.000000 4.138948 4.346001 4.756692 7.008628 6.795404 7.610141 7.885156 8.004846 7.199977 6.077096 6.259575 8.942511 9.146885 7.309128 7.708347 9.961777 10.064786 2.419659 2.829485 1.409133 1.422036 2.443104 0.000000 6.209365 6.769547 6.543918 8.583944 8.768831 9.748766 9.402144 9.699210 9.153318 7.959346 8.335847 10.207229 10.736656 8.602617 9.746219 11.187673 11.443028 4.334055 3.859692 3.853147 1.517865 2.557121 2.551455 0.000000 3.270993 2.625038 2.697564 3.442858 2.914517 2.976450 3.926635 3.461116 2.161075 2.184060 1.096370 5.352656 4.678185 4.672142 2.747062 6.186546 5.917383 4.332422 5.423389 4.537220 6.655862 6.487930 5.770883 8.038406 0.000000 6.616668 7.502838 4.820089 2.697652 4.868120 5.558522 2.190740 3.467437 4.693231 4.148113 4.915707 1.092360 3.910561 2.501952 6.034237 2.159928 3.435334 7.310056 7.214749 8.298789 9.070051 8.154268 9.118006 10.221667 5.979811 0.000000 7.613018 7.437170 5.988118 4.636295 6.088762 6.038057 3.453756 2.172412 2.743438 4.984324 4.104191 3.913257 1.094889 5.938657 2.600349 3.425188 2.164707 8.323477 8.938457 8.593915 10.022559 9.767637 9.454266 11.128615 4.854237 5.005414 0.000000 5.180500 6.248476 3.845243 2.136966 3.272883 4.111829 2.825935 4.189852 4.872278 3.237795 4.483126 2.854156 5.178276 1.105402 6.371463 4.185689 5.195332 6.200310 6.134800 7.385655 8.358628 7.306386 8.373401 9.667925 5.365957 2.296819 6.194201 0.000000 3.574550 4.869289 2.491591 2.100277 2.540056 3.732935 3.387050 4.569911 4.793819 2.494615 3.980181 3.945214 5.824594 1.097198 6.279636 5.350698 6.162699 4.501329 4.415766 5.763238 6.726973 5.657524 6.750907 8.084989 4.613660 3.589023 6.734995 1.790614 0.000000 4.874847 6.089222 3.253354 2.135127 3.917087 5.006868 2.812936 4.169109 4.839348 3.223353 4.459487 2.849736 5.158203 1.105510 6.316016 4.180497 5.182480 5.357866 5.062757 6.501640 7.082995 6.031431 7.270103 8.270634 5.311725 2.305442 6.170473 1.803988 1.790465 0.000000 6.754195 6.119993 5.629453 4.917960 5.404036 5.011648 4.272443 2.903092 2.179307 4.589979 3.254505 5.290567 2.957209 6.380533 1.106311 5.297504 4.298711 7.680134 8.613813 7.762097 9.634636 9.540362 8.783201 10.845150 3.545660 6.309901 2.360005 6.727963 6.870769 6.902323 0.000000 6.482297 5.943845 5.203611 4.870898 5.768751 5.733429 4.236694 2.898836 2.175185 4.545048 3.233959 5.252293 2.983472 6.314363 1.106230 5.278485 4.308245 6.983169 7.838284 6.913335 8.527075 8.561193 7.728924 9.600612 3.489262 6.260154 2.434789 6.895032 6.800393 6.596204 1.780988 0.000000 5.603127 4.729736 4.801016 4.888615 4.972446 4.700784 4.673190 3.503912 2.167386 4.103971 2.609260 5.943715 4.074228 6.334859 1.102183 6.270738 5.479887 6.378502 7.458925 6.256401 8.256315 8.322059 7.270804 9.461070 2.380152 6.857187 3.691182 6.910230 6.581565 6.854237 1.786659 1.787029 0.000000 8.656863 9.275742 6.754914 4.614309 6.808015 7.221475 3.447701 3.938618 5.404408 5.927732 6.174708 2.164153 3.429194 4.891720 6.321115 1.095810 2.182596 9.283409 9.289785 10.070900 10.849690 10.103639 10.819005 11.891053 7.259866 2.472609 4.333856 4.665308 5.988762 4.666417 6.322559 6.301387 7.353799 0.000000 9.080895 9.271032 7.230348 5.351683 7.304979 7.431657 3.950873 3.459517 4.701067 6.263695 5.889773 3.444996 2.176600 6.222896 5.022195 2.185529 1.094544 9.724454 10.035589 10.216195 11.283506 10.819220 10.984172 12.313131 6.845444 4.336188 2.498331 6.211943 7.242749 6.200136 4.785141 4.810096 6.124292 2.520320 0.000000 4.110167 3.797983 3.676358 3.331072 1.961662 1.079954 3.851139 3.695765 2.936209 2.476328 2.210340 5.096051 4.860083 4.342628 3.773983 5.974324 5.885952 5.750778 6.665012 6.330196 8.415032 7.953033 7.673370 9.885648 2.375003 5.599481 5.199105 4.564250 4.316372 5.316060 3.971409 4.803648 3.718907 6.962170 6.823295 0.000000 2.987230 4.492121 3.197574 4.960292 4.879850 6.060867 6.164387 6.963962 6.692814 4.536092 5.618588 6.898900 8.251481 4.491903 7.861473 8.191727 8.807690 2.184646 1.095416 3.455512 3.458371 2.183150 3.924859 4.738933 5.668116 6.647378 8.963126 5.410965 3.694651 4.394237 8.786402 8.139039 7.802827 8.860537 9.852898 6.560873 0.000000 2.904702 2.395471 3.855695 6.102896 5.391947 5.944245 6.991724 6.913847 5.843327 4.868506 4.783037 8.255721 8.124325 6.686428 6.236120 9.271807 9.224293 2.163556 3.442719 1.096396 3.472031 3.926692 2.200330 4.750089 4.040164 8.579045 8.334645 7.667227 6.129948 6.961237 7.233983 6.482870 5.619328 10.244423 10.164285 5.914581 4.342061 0.000000 5.022712 6.186401 5.173087 6.967649 7.234202 8.387041 7.952951 8.621445 8.347311 6.603712 7.431975 8.581380 9.761544 6.587974 9.321507 9.722433 10.275627 3.417390 2.172446 3.926774 2.179366 1.095997 3.438083 2.763753 7.395068 8.354468 10.390806 7.561533 5.983480 6.192347 10.352116 9.349147 9.228700 10.321899 11.232321 8.745514 2.506320 5.022618 0.000000 4.992501 4.901583 5.619573 7.838787 7.610121 8.325692 8.625322 8.595993 7.698949 6.854349 6.839957 9.719790 9.667894 8.257948 8.013273 10.661392 10.647704 3.414858 3.926119 2.169859 2.180554 3.437174 1.096635 2.750694 6.253901 9.974234 9.866931 9.327517 7.744903 8.228425 9.087553 7.960782 7.489261 11.544095 11.518477 8.293624 5.021490 2.535427 4.345042 0.000000 6.675978 7.109214 7.273515 9.419069 9.380991 10.303868 10.291745 10.552562 9.907939 8.687279 9.026458 11.158702 11.624833 9.449256 10.441238 12.165630 12.392253 4.841423 4.496830 4.214352 2.177018 3.277343 2.884896 1.106252 8.623654 11.182214 11.980342 10.502978 8.857737 9.189111 11.535711 10.335495 10.061424 12.898491 13.273946 10.462236 5.400141 5.002774 3.514304 2.831758 0.000000 6.706216 7.471386 6.922691 8.830784 9.156138 10.216547 9.655054 10.083418 9.676930 8.355527 8.876339 10.333913 11.104899 8.684906 10.379214 11.326305 11.695824 4.855641 4.075513 4.646574 2.181602 2.664596 3.473444 1.103056 8.687241 10.244946 11.575734 9.719455 8.175608 8.247402 11.470535 10.223563 10.182755 11.949177 12.564087 10.418676 4.763039 5.629267 2.409298 3.822419 1.784770 0.000000 6.690543 7.108719 6.813730 8.760937 9.132023 10.076294 9.438647 9.614294 9.069948 8.165534 8.386714 10.233572 10.548473 8.911964 9.537942 11.105493 11.261306 4.842745 4.517744 4.194589 2.176626 3.303944 2.854871 1.105898 8.098158 10.332308 10.865918 10.001440 8.508886 8.537462 10.644121 9.275332 9.270465 11.811263 12.068436 10.100380 5.426864 4.972420 3.555467 2.775816 1.778368 1.785391 0.000000 C18H19N3O2S 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 0 322.27649999999977 AuxInfo=1/0/N:24,15,14,17,16,13,12,22,23,19,20,11,21,9,18,8,7,10,6,5,4,2,3,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.1,24.3/rA:43S3O1ONN2N2C3C3C3CC3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s4;s7;s8;s3s4s5;s9s10;s7;s8;s4;s9;s12;s13s16;s1;s18;s18;;s19s21;s20s21;s21;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s6;s19;s20;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3761945 0.1171093 0.1108224 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= 17391 NPrTT= 88131 LenC2= 14572 LenP2D= 44586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.70D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 269 269 269 269 269 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1407.91144275331 -1407.11768998013 0.793752773173 -1406.49842962006 0.619260360076 -1407.74976212551 -1.251332505456 -1408.24478023947 -0.495018113953 -1408.47307104621 -0.228290806744 -1408.51842674480 -0.045355698589 -1408.52720248153 -0.008775736734 -1408.53487357188 -0.007671090350 -1408.53559550378 -0.000721931901 -1408.53564116897 -0.000045665186 -1408.53565004802 -0.000008879045 -1408.53545879356 0.000191254459 -1408.53545104357 0.000007749989 -1408.53545971726 -0.000008673694 -1408.53545962313 0.000000094128 -1408.53545995791 -0.000000334773 -1408.53545998380 -0.000000025893 -1408.53545998585 -0.000000002047 -1408.53545998594 -0.000000000090 -1408.53545998595 -0.000000000017 -1408.53545998594 0.000000000011 -1408.53545999 22 1.402461987663e+03 -7.581657255331e+03 2.629465447794e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290097. IVT= 267928 IEndB= 267928 NGot= 939524096 MDV= 97053808 LenX= 97053808 LenY= 96971571 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854035025. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 1.24D+03 2.26D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 4.21D+02 3.64D+00. 129 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 1.60D+00 1.74D-01. 129 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 1.17D-03 3.54D-03. 99 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 1.57D-07 2.92D-05. 14 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 1.12D-11 2.63D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 2.82D-15 4.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 632 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.775 -24.544 239.927 -0.169 17.637 223.180 689.453 -120.494 572.355 -0.697 86.392 482.263 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4916.100S Mon Apr 9 23:47:36 2018 -88.21482 -18.77649 -18.76130 -14.05213 -14.04709 -14.04358 -10.01686 -9.95849 -9.94450 -9.93521 -9.93136 -9.93079 -9.92744 -9.92303 -9.92220 -9.92029 -9.91925 -9.91159 -9.90968 -9.90786 -9.90523 -9.90465 -9.90349 -9.89939 -7.80932 -5.82991 -5.82832 -5.82227 -0.96088 -0.92764 -0.90723 -0.86614 -0.79953 -0.78094 -0.75008 -0.72769 -0.69375 -0.68918 -0.68022 -0.67176 -0.66001 -0.62312 -0.61279 -0.60861 -0.57442 -0.56747 -0.56007 -0.53232 -0.52898 -0.49360 -0.48642 -0.47579 -0.46309 -0.44933 -0.43347 -0.42165 -0.41837 -0.41376 -0.40091 -0.39786 -0.39508 -0.39232 -0.38781 -0.38554 -0.38222 -0.37821 -0.36196 -0.35477 -0.35180 -0.34672 -0.34268 -0.34227 -0.33765 -0.32959 -0.32636 -0.32168 -0.31489 -0.31462 -0.30094 -0.29042 -0.27662 -0.26337 -0.25120 -0.24282 -0.23747 -0.23539 -0.21823 -0.21259 -0.19480 -0.17182 -0.11842 -0.09529 -0.07060 -0.05503 -0.04276 -0.02742 -0.02394 0.00096 0.00547 0.06889 0.07995 0.08375 0.08505 0.08870 0.10150 0.10422 0.10808 0.11013 0.11882 0.12261 0.12547 0.12902 0.13851 0.14036 0.14431 0.14545 0.14957 0.15338 0.16112 0.16768 0.16964 0.17041 0.17316 0.17482 0.18786 0.19293 0.19505 0.20203 0.21228 0.22183 0.23219 0.23348 0.23717 0.23869 0.24967 0.25295 0.26595 0.26875 0.27343 0.27509 0.28060 0.29047 0.29923 0.30663 0.31144 0.31294 0.32286 0.32692 0.32834 0.33733 0.33935 0.34328 0.34897 0.35268 0.35399 0.35914 0.36981 0.37332 0.37575 0.38154 0.38289 0.39032 0.39521 0.40022 0.40586 0.40686 0.40985 0.41136 0.41542 0.41715 0.42333 0.43064 0.43249 0.44093 0.45062 0.46159 0.46880 0.47946 0.48454 0.48852 0.49457 0.50075 0.51873 0.52323 0.53514 0.54089 0.55180 0.57065 0.57520 0.58134 0.59434 0.60232 0.61034 0.62038 0.62754 0.63757 0.64166 0.64848 0.65206 0.67746 0.69597 0.70599 0.71902 0.72192 0.73731 0.75120 0.76257 0.77215 0.78548 0.81208 0.82186 0.82814 0.86709 0.88245 0.88426 0.89242 0.89963 0.92361 0.93744 0.94236 0.95155 0.97062 0.97655 0.98760 0.98917 1.00567 1.01427 1.01940 1.03672 1.04625 1.05459 1.06828 1.07943 1.08396 1.09340 1.10825 1.12024 1.13977 1.14608 1.15959 1.16620 1.17762 1.18700 1.19100 1.22355 1.23449 1.25198 1.26384 1.31901 1.33932 1.36394 1.38146 1.43162 1.44157 1.48053 1.50895 1.58846 1.76597 5.06502 5.12381 5.17889 7.42120 22.28429 22.30585 22.49796 22.51834 22.55395 22.55909 22.57363 22.59035 22.60315 22.62293 22.62637 22.64369 22.68105 22.68319 22.69782 22.76642 22.76781 22.78808 31.30252 31.50958 31.55982 41.42536 41.55661 191.66614 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 S O O N N N 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 H H H 0.757126 -0.568960 -0.371095 -0.150348 -0.037609 -0.207501 0.156358 0.252652 0.364819 -0.031835 -0.451646 -0.338087 -0.383056 -0.644576 -0.822276 -0.245495 -0.279027 -0.162521 -0.201067 -0.223392 0.452894 -0.399860 -0.335221 -0.801428 0.323572 0.248985 0.240401 0.233843 0.277574 0.231893 0.231397 0.237051 0.240540 0.226770 0.228392 0.236171 0.246209 0.291308 0.238740 0.238809 0.236471 0.226713 0.236310 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 S O O N N N C C C C C C C C C C C C C C C C C C 0.757126 -0.568960 -0.371095 -0.150348 -0.037609 0.028670 0.156358 0.252652 0.364819 -0.031835 -0.128074 -0.089102 -0.142655 0.098734 -0.113287 -0.018725 -0.050635 -0.162521 0.045142 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172.1466 197.9377 202.7655 220.1294 240.9650 255.7068 274.2901 278.5614 295.9151 326.3545 331.4979 340.4794 351.9793 372.2777 403.0314 413.9517 424.5863 434.3556 450.3984 468.7119 500.1810 510.2982 521.5877 546.0181 577.4409 587.3021 597.9033 625.5047 631.0998 686.7324 710.8357 739.4075 753.9879 762.2071 780.7374 793.7657 819.0332 844.2670 851.8153 854.7373 856.4424 878.3524 940.1368 945.5212 956.3398 975.5211 979.3246 987.4321 991.4044 999.6714 1019.1524 1044.9735 1045.8663 1048.3362 1052.2611 1060.7702 1081.9025 1116.6445 1117.3675 1152.6939 1172.9434 1181.1538 1183.3495 1217.8912 1244.5113 1272.0101 1294.2291 1302.5873 1339.8373 1351.8407 1367.2964 1376.0828 1395.1011 1397.4921 1399.7003 1402.2621 1435.8872 1455.1196 1468.7860 1469.9229 1472.4365 1474.8230 1474.8752 1475.2668 1485.8577 1496.4313 1510.7341 1564.7849 1587.7833 1599.7705 1612.2981 1648.1552 2792.9483 2979.6465 2980.8934 2981.9865 3056.9529 3059.1060 3059.5044 3090.7956 3097.5225 3125.6112 3131.0651 3131.8460 3132.0633 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