Gaussian 09 GINC-KIMIK2022 CBGUSER 000244419 EM64L-G09RevD.01 24-Jan-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 254.2422999999999 0 1 AuxInfo=1/0/N:8,9,19,17,18,15,16,6,5,11,12,13,14,7,10,4,3,2,1/E:(1,2)(4,5)(6,7)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,15.3,19.1/rA:42S1ONCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s1s3s6;s3;s3;s2s11;s2s12;s7;s7;s15;s16;s17s18;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16823.inp" -scrdir="/scratch/" chk=000244419.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 000244419 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 32 16 14 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 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 (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 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 10 13 14 10 11 12 5 7 8 9 6 20 21 10 22 23 15 16 24 25 26 27 28 29 13 30 31 14 32 33 34 35 36 37 17 38 18 39 19 40 19 41 42 1.6703 1.4438 1.4396 1.3537 1.4903 1.4899 1.5542 1.5309 1.5437 1.538 1.5363 1.1073 1.1101 1.5023 1.1118 1.1153 1.4069 1.4023 1.0958 1.0948 1.0962 1.0947 1.0968 1.0961 1.5362 1.1187 1.1139 1.5383 1.115 1.1155 1.1053 1.1043 1.1041 1.1057 1.3959 1.0899 1.399 1.0897 1.3988 1.089 1.3966 1.0893 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 13 10 10 11 5 5 5 7 7 8 4 4 4 6 6 20 5 5 5 10 10 22 4 4 15 4 4 4 24 24 25 4 4 4 27 27 28 1 1 3 3 3 3 13 13 30 3 3 3 14 14 32 2 2 2 11 11 34 2 2 2 12 12 36 7 7 17 7 7 18 15 15 19 16 16 19 17 17 18 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 11 12 12 7 8 9 8 9 9 6 20 21 20 21 21 10 22 23 22 23 23 15 16 16 24 25 26 25 26 26 27 28 29 28 29 29 3 6 6 13 30 31 30 31 31 14 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 17 38 38 18 39 39 19 40 40 19 41 41 18 42 42 113.0039 123.1402 124.24 112.1198 108.3435 108.5557 110.3132 109.417 112.472 107.6692 113.6169 109.2063 109.4178 110.2902 108.8533 105.1051 110.4541 110.8181 109.4077 111.8314 109.3004 104.858 119.4356 122.1001 118.4356 111.3573 112.4569 111.0105 107.1003 107.3062 107.3475 112.6087 110.9429 111.3434 106.7792 107.6658 107.2266 120.9296 118.8875 120.1678 109.3084 111.628 108.2475 110.3688 110.7049 106.541 109.4323 108.4084 111.6686 110.045 110.346 106.8882 110.6949 102.2709 109.2169 112.0546 112.0737 110.0808 110.4838 109.4004 102.587 111.9828 111.9068 110.071 120.8649 119.8519 119.279 120.7175 120.4903 118.7902 120.1913 119.8932 119.9136 120.3598 119.6769 119.9626 119.4301 120.2501 120.3179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 13 11 11 12 12 10 10 10 12 12 12 10 10 10 11 11 11 7 7 7 8 8 8 9 9 9 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 20 20 20 21 21 21 5 5 22 22 23 23 4 4 16 16 4 4 15 15 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 7 7 38 38 7 7 39 39 15 15 40 40 16 16 41 41 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 13 13 13 14 14 14 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 11 34 35 12 36 37 1 6 1 6 13 30 31 13 30 31 14 32 33 14 32 33 6 20 21 6 20 21 6 20 21 15 16 15 16 15 16 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 10 22 23 10 22 23 10 22 23 1 3 1 3 1 3 17 38 17 38 18 39 18 39 2 34 35 2 34 35 2 34 35 2 36 37 2 36 37 2 36 37 19 40 19 40 19 41 19 41 18 42 18 42 17 42 17 42 -58.3663 -177.9003 65.4894 58.3227 -65.4021 177.762 4.534 -176.8975 175.7766 -5.6549 116.6207 -5.7675 -122.717 -55.5707 -177.9589 65.0916 -116.3803 123.588 6.0921 55.7099 -64.3218 178.1823 65.4447 -58.1351 -172.6791 -175.8215 60.5987 -53.9453 -58.0689 178.3513 63.8073 71.832 -106.1879 -46.3551 135.625 -165.9639 16.0162 66.6418 -53.5743 -173.8632 -175.3036 64.4804 -55.8086 -52.7808 -172.9969 66.7142 62.1599 -57.4581 -176.7987 -58.9231 -178.5411 62.1183 -179.5427 60.8393 -58.5013 -156.9903 -32.4883 82.6508 -34.0032 90.4988 -154.362 80.8204 -154.6776 -39.5384 -87.5585 93.844 148.5213 -30.0763 32.8646 -145.7329 -178.3416 2.4081 -0.2491 -179.4994 178.1848 -2.3462 0.1459 179.6148 55.381 168.8452 -66.8187 178.5202 -68.0156 56.3205 -63.7703 49.694 174.03 -55.5815 66.6396 -169.2197 63.4424 -174.3366 -50.1958 -178.8401 -56.619 67.5217 0.3131 -179.177 179.5677 0.0776 -0.1071 179.5916 -179.5849 0.1137 -0.2671 -179.7706 179.2229 -0.2806 0.1652 179.6683 -179.5326 -0.0295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 252 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 42 42 42 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= 13530 NPrTT= 66897 LenC2= 12419 LenP2D= 39824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.24D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00227 0.00242 0.00307 0.00484 0.00504 0.00585 0.00775 0.00995 0.01582 0.01645 0.02004 0.02074 0.02096 0.02114 0.02117 0.02122 0.02127 0.02182 0.02261 0.02712 0.03231 0.03794 0.04221 0.04635 0.04688 0.04944 0.04994 0.05249 0.05308 0.05334 0.05387 0.05497 0.05548 0.05587 0.05688 0.06075 0.06162 0.06225 0.06346 0.08621 0.08862 0.08941 0.08968 0.09053 0.09348 0.10936 0.11632 0.11813 0.12626 0.13235 0.13363 0.14840 0.15776 0.15922 0.15999 0.16000 0.16000 0.16001 0.16004 0.16008 0.16026 0.16055 0.16290 0.16562 0.16678 0.17335 0.22002 0.22017 0.22175 0.22867 0.23186 0.23665 0.24832 0.26334 0.26726 0.27592 0.28256 0.28381 0.28720 0.28898 0.29639 0.30872 0.31645 0.31765 0.32005 0.32065 0.32121 0.32182 0.32445 0.32577 0.32845 0.33000 0.33045 0.33094 0.33210 0.33322 0.33652 0.34041 0.34109 0.34146 0.34207 0.34333 0.34579 0.34809 0.34882 0.34916 0.34937 0.35081 0.36743 0.38054 0.39143 0.41704 0.41740 0.45304 0.45805 0.45990 0.47320 0.51124 0.58569 RFO step: Lambda=-1.23779132D-07. 1 2 3 0.00110305 0.00000250 0.00000000 0.00000060 0.00000021 0.00000021 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 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 A78 A79 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 3.26251 2.79024 2.77350 2.60254 2.80563 2.80665 2.96224 2.92718 2.94755 2.92951 2.94105 2.09382 2.09233 2.88126 2.09219 2.08006 2.69116 2.68152 2.09006 2.08782 2.08838 2.08670 2.08860 2.08911 2.90912 2.08655 2.09312 2.92125 2.09441 2.07598 2.08210 2.09916 2.10287 2.08326 2.66716 2.07338 2.67416 2.06756 2.67370 2.07173 2.66776 2.07137 2.07038 1.91940 2.13621 2.19672 1.94953 1.91363 1.88373 1.91338 1.90537 1.96511 1.88063 1.99730 1.89928 1.90234 1.91539 1.88651 1.85794 1.94967 1.91785 1.90385 1.95898 1.85728 1.87298 2.09144 2.14311 2.04864 1.92363 1.95331 1.93244 1.88079 1.89017 1.88140 1.96711 1.91253 1.94031 1.87531 1.88457 1.88090 2.15051 2.07160 2.06067 1.91725 1.88530 1.89203 1.94322 1.91481 1.91032 1.91543 1.89423 1.94437 1.90407 1.91092 1.89425 1.94224 1.83980 1.91692 1.93495 1.91669 1.91188 1.94628 1.92009 1.84567 1.91154 1.92843 1.91084 2.12164 2.09013 2.07131 2.11803 2.09387 2.07127 2.09797 2.09051 2.09467 2.10202 2.08713 2.09403 2.07806 2.10216 2.10294 -1.01265 -3.11152 1.11351 1.00894 -1.11560 3.10577 -0.02302 -3.13376 3.07399 -0.03674 2.12185 -0.00079 -2.06921 -0.98087 -3.10351 1.11126 -2.12717 2.07667 -0.00788 0.97392 -1.10543 3.09320 1.14979 -0.99964 -3.01912 -3.05972 1.07403 -0.94545 -1.01585 3.11790 1.09842 1.05515 -2.08772 -1.00510 2.13522 -3.09291 0.04741 1.07784 -1.01489 -3.11439 -3.12642 1.06404 -1.03546 -0.98713 -3.07986 1.10382 1.11569 -0.97157 -3.04884 -1.01957 -3.10683 1.09909 -3.12168 1.07425 -1.00301 -3.02238 -0.83627 1.21251 -0.88165 1.30446 -2.92994 1.13783 -2.95924 -0.91046 -1.58689 1.52528 2.53316 -0.63786 0.48925 -2.68177 -3.14069 0.01703 0.00211 -3.12335 3.14004 -0.00735 -0.00280 3.13300 0.99531 3.03702 -1.13099 3.08293 -1.15854 0.95663 -1.08289 0.95882 3.07399 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0.00012 0.00018 0.00024 -0.00004 0.00006 -0.00017 -0.00007 0.00012 0.00012 0.00006 0.00005 -0.00004 -0.00009 -0.00014 -0.00020 0.00000 0.00006 0.00000 0.00006 -0.00009 -0.00012 0.00000 -0.00012 -0.00003 0.00010 0.00020 -0.00002 -0.00010 -0.00001 -0.00003 0.00004 0.00000 0.00007 0.00001 -0.00008 0.00005 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00003 -0.00005 -0.00002 0.00001 -0.00005 0.00000 -0.00004 0.00001 0.00003 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00009 -0.00002 -0.00002 0.00014 -0.00032 0.00001 0.00014 0.00028 0.00000 -0.00010 0.00007 -0.00028 0.00018 0.00006 -0.00007 0.00004 0.00001 0.00005 -0.00009 -0.00002 0.00010 -0.00007 0.00001 0.00000 -0.00001 -0.00005 0.00022 -0.00005 -0.00005 -0.00001 -0.00007 0.00009 0.00005 -0.00017 -0.00005 0.00002 0.00006 -0.00019 -0.00004 0.00017 0.00023 -0.00017 0.00000 0.00003 0.00014 -0.00024 0.00012 0.00018 -0.00009 0.00005 -0.00017 -0.00010 0.00007 0.00001 0.00005 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0.00020 0.00024 0.00027 -0.00003 0.00008 -0.00013 -0.00002 0.00015 0.00015 0.00014 0.00013 -0.00008 -0.00008 -0.00019 -0.00019 0.00001 0.00001 0.00002 0.00002 3.26242 2.79012 2.77351 2.60243 2.80560 2.80676 2.96245 2.92716 2.94746 2.92950 2.94102 2.09386 2.09232 2.88133 2.09219 2.07998 2.69121 2.68150 2.09004 2.08781 2.08835 2.08669 2.08856 2.08908 2.90907 2.08652 2.09313 2.92119 2.09441 2.07594 2.08211 2.09919 2.10289 2.08329 2.66719 2.07339 2.67415 2.06754 2.67370 2.07172 2.66776 2.07137 2.07037 1.91931 2.13618 2.19670 1.94967 1.91331 1.88374 1.91351 1.90565 1.96512 1.88053 1.99737 1.89900 1.90252 1.91545 1.88644 1.85798 1.94968 1.91790 1.90376 1.95896 1.85738 1.87291 2.09144 2.14311 2.04863 1.92358 1.95353 1.93239 1.88074 1.89016 1.88133 1.96720 1.91259 1.94014 1.87526 1.88459 1.88096 2.15032 2.07156 2.06085 1.91748 1.88513 1.89203 1.94325 1.91495 1.91008 1.91555 1.89442 1.94428 1.90412 1.91075 1.89415 1.94230 1.83981 1.91697 1.93485 1.91669 1.91184 1.94627 1.92012 1.84560 1.91154 1.92845 1.91085 2.12165 2.09011 2.07131 2.11803 2.09383 2.07132 2.09795 2.09051 2.09469 2.10204 2.08713 2.09401 2.07807 2.10218 2.10292 -1.01278 -3.11157 1.11348 1.00921 -1.11535 3.10603 -0.02456 -3.13338 3.07559 -0.03324 2.12530 0.00259 -2.06545 -0.98014 -3.10285 1.11229 -2.13061 2.07299 -0.01150 0.97332 -1.10627 3.09242 1.14932 -1.00004 -3.01950 -3.06004 1.07379 -0.94567 -1.01620 3.11763 1.09816 1.05615 -2.08675 -1.00409 2.13620 -3.09197 0.04832 1.07754 -1.01523 -3.11476 -3.12694 1.06347 -1.03606 -0.98754 -3.08032 1.10334 1.11572 -0.97157 -3.04884 -1.01923 -3.10652 1.09940 -3.12162 1.07428 -1.00299 -3.02272 -0.83659 1.21209 -0.88226 1.30387 -2.93063 1.13726 -2.95980 -0.91111 -1.58756 1.52278 2.53242 -0.64042 0.48855 -2.68430 -3.14053 0.01730 0.00230 -3.12306 3.13981 -0.00755 -0.00305 3.13277 0.99500 3.03671 -1.13141 3.08259 -1.15889 0.95617 -1.08342 0.95829 3.07335 -0.98834 1.14118 -3.03567 1.08528 -3.06839 -0.96205 -3.12745 -0.99793 1.10841 0.00121 -3.13127 3.12674 -0.00574 0.00031 3.14031 -3.13559 0.00442 -0.00401 -3.13910 3.12846 -0.00664 0.00327 3.13836 -3.13673 -0.00164 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000015 0.007322 0.001104 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.786279e-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 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 10 13 14 10 11 12 5 7 8 9 6 20 21 10 22 23 15 16 24 25 26 27 28 29 13 30 31 14 32 33 34 35 36 37 17 38 18 39 19 40 19 41 42 1.7264 1.4765 1.4677 1.3772 1.4847 1.4852 1.5676 1.549 1.5598 1.5502 1.5563 1.108 1.1072 1.5247 1.1071 1.1007 1.4241 1.419 1.106 1.1048 1.1051 1.1042 1.1052 1.1055 1.5394 1.1042 1.1076 1.5459 1.1083 1.0986 1.1018 1.1108 1.1128 1.1024 1.4114 1.0972 1.4151 1.0941 1.4149 1.0963 1.4117 1.0961 1.0956 -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 = 0.0001|-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 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 A78 A79 13 10 10 11 5 5 5 7 7 8 4 4 4 6 6 20 5 5 5 10 10 22 4 4 15 4 4 4 24 24 25 4 4 4 27 27 28 1 1 3 3 3 3 13 13 30 3 3 3 14 14 32 2 2 2 11 11 34 2 2 2 12 12 36 7 7 17 7 7 18 15 15 19 16 16 19 17 17 18 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 11 12 12 7 8 9 8 9 9 6 20 21 20 21 21 10 22 23 22 23 23 15 16 16 24 25 26 25 26 26 27 28 29 28 29 29 3 6 6 13 30 31 30 31 31 14 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 17 38 38 18 39 39 19 40 40 19 41 41 18 42 42 109.9735 122.3957 125.8628 111.6996 109.6429 107.9297 109.6286 109.1699 112.5927 107.7519 114.4367 108.821 108.996 109.7437 108.089 106.4521 111.7076 109.8844 109.0824 112.2412 106.4143 107.3138 119.8305 122.7912 117.3782 110.2157 111.9167 110.7206 107.7611 108.2988 107.796 112.707 109.5801 111.1715 107.4472 107.9778 107.7677 123.2152 118.6941 118.0678 109.8502 108.0198 108.4052 111.3386 109.7106 109.4531 109.7461 108.5316 111.4039 109.0954 109.4875 108.5323 111.2819 105.4128 109.8311 110.8646 109.818 109.5429 111.5138 110.0128 105.7491 109.5231 110.4907 109.4832 121.561 119.7556 118.6771 121.3541 119.9702 118.6749 120.205 119.7774 120.0156 120.437 119.5836 119.9793 119.0641 120.4451 120.4898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 13 13 13 11 11 12 12 10 10 10 12 12 12 10 10 10 11 11 11 7 7 7 8 8 8 9 9 9 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 20 20 20 21 21 21 5 5 22 22 23 23 4 4 16 16 4 4 15 15 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 7 7 38 38 7 7 39 39 15 15 40 40 16 16 41 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 13 13 13 14 14 14 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 11 34 35 12 36 37 1 6 1 6 13 30 31 13 30 31 14 32 33 14 32 33 6 20 21 6 20 21 6 20 21 15 16 15 16 15 16 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 10 22 23 10 22 23 10 22 23 1 3 1 3 1 3 17 38 17 38 18 39 18 39 2 34 35 2 34 35 2 34 35 2 36 37 2 36 37 2 36 37 19 40 19 40 19 41 19 41 18 42 18 42 17 42 17 -58.0207 -178.2771 63.7997 57.8078 -63.919 177.9476 -1.3191 -179.5511 176.1269 -2.1052 121.5729 -0.0453 -118.5571 -56.1996 -177.8178 63.6705 -121.8778 118.9842 -0.4515 55.8012 -63.3367 177.2275 65.8784 -57.2753 -172.9829 -175.309 61.5374 -54.1702 -58.2036 178.6427 62.9351 60.4558 -119.6173 -57.588 122.3389 -177.2107 2.7162 61.7556 -58.1488 -178.4414 -179.1307 60.9649 -59.3277 -56.5585 -176.4629 63.2445 63.9243 -55.6668 -174.6854 -58.4173 -178.0084 62.9731 -178.8589 61.55 -57.4685 -173.1697 -47.9148 69.4719 -50.515 74.7399 -167.8734 65.1929 -169.5522 -52.1655 -90.9219 87.392 145.1392 -36.5469 28.0322 -153.6539 -179.9482 0.9758 0.121 -178.955 179.9108 -0.4209 -0.1606 179.5077 57.0269 174.0085 -64.8011 176.639 -66.3794 54.811 -62.0451 54.9365 176.1269 -56.6313 65.3787 -173.9387 62.1597 -175.8304 -55.1478 -179.2011 -57.1912 63.4914 0.0711 -179.4134 179.1568 -0.3277 0.0087 179.9178 -179.6637 0.2454 -0.2252 -179.8528 179.2581 -0.3696 0.1863 179.8138 -179.7224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.2422999999999 AuxInfo=1/0/N:8,9,19,17,18,15,16,6,5,11,12,13,14,7,10,4,3,2,1/E:(1,2)(4,5)(6,7)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,15.3,19.1/rA:42S1ONCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s1s3s6;s3;s3;s2s11;s2s12;s7;s7;s15;s16;s17s18;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.078895 0.000000 2.635626 2.844506 0.000000 4.974766 6.117854 4.519134 0.000000 3.483050 5.210632 3.326154 1.554224 0.000000 2.733341 4.964783 2.476595 2.586329 1.536326 0.000000 5.636483 5.570139 4.420716 1.530921 2.501397 3.069764 0.000000 5.904969 6.826297 5.624244 1.543659 2.515048 3.913136 2.509555 0.000000 5.427788 7.365790 5.379060 1.537960 2.537824 3.037044 2.551268 2.487845 0.000000 1.670254 4.065876 1.353704 3.860449 2.496083 1.502329 4.192309 4.990579 4.509413 0.000000 3.034385 2.451918 1.490261 5.909711 4.623236 3.876481 5.812521 6.880539 6.822548 2.501829 0.000000 4.049128 2.447212 1.489943 4.343562 3.585993 2.950413 3.747382 5.459329 5.329007 2.514389 2.472441 0.000000 4.099957 1.443769 2.468741 6.253832 5.056188 4.729255 6.044239 6.963390 7.417321 3.515318 1.536185 2.879915 0.000000 4.880262 1.439610 2.472128 4.847907 4.158534 4.029225 4.164558 5.606585 6.113919 3.526465 2.884816 1.538318 2.404464 0.000000 6.098400 4.910267 4.525434 2.537746 3.146836 3.868227 1.406916 2.939652 3.846695 4.619978 5.719034 3.630293 5.594718 3.509286 0.000000 6.218614 6.122456 4.849343 2.567419 3.494423 3.525095 1.402265 3.712527 2.896144 4.704073 6.274305 4.022063 6.695876 4.722237 2.413423 0.000000 7.024114 4.884352 5.042564 3.830829 4.401469 4.838901 2.437844 4.279142 4.979252 5.440392 6.105442 3.818966 5.871992 3.524154 1.395923 2.790988 0.000000 7.128376 6.099317 5.333428 3.851419 4.656716 4.568791 2.434656 4.844329 4.288865 5.511095 6.626591 4.190410 6.927442 4.730821 2.787010 1.398962 2.413866 0.000000 7.497048 5.514402 5.425374 4.351375 5.032553 5.139773 2.821123 5.079746 5.163253 5.844067 6.549570 4.097069 6.545504 4.179074 2.422599 2.425395 1.398765 1.396588 0.000000 3.611995 4.403339 3.046429 2.184950 1.107290 2.183169 2.713313 2.745776 3.493278 2.572092 4.173020 3.214160 4.298471 3.404988 2.824335 3.882824 4.027354 4.829073 4.893913 0.000000 3.352639 5.935311 3.967825 2.189782 1.110105 2.166765 3.465557 2.695197 2.807335 2.910301 5.107118 4.510773 5.559965 5.034125 4.104961 4.463866 5.420992 5.698506 6.105445 1.760415 0.000000 3.631971 4.943373 2.661570 2.671107 2.193298 1.111812 2.628844 4.162422 3.042884 2.176101 4.139695 2.618798 4.989088 3.861980 3.515560 2.699085 4.262091 3.616894 4.308121 2.745674 3.066322 0.000000 2.798487 5.986030 3.320062 3.024901 2.177831 1.115308 3.767133 4.327166 2.925238 2.146746 4.607448 3.949695 5.625499 5.117869 4.773503 4.045165 5.778885 5.193468 5.961746 3.066495 2.374637 1.765213 0.000000 5.898565 7.499780 6.095260 2.194468 2.821465 4.226533 3.474765 1.095791 2.680594 5.270231 7.301818 6.165225 7.452142 6.375546 4.001394 4.594826 5.360557 5.818840 6.144476 3.189661 2.549301 4.681462 4.424909 0.000000 5.937879 6.275607 5.480006 2.207360 2.731000 4.210132 2.820355 1.094755 3.465896 5.020284 6.594296 5.276801 6.447430 5.133787 2.718568 4.179324 4.026407 5.128474 5.074023 2.503542 2.954447 4.512562 4.819502 1.762027 0.000000 6.931502 7.551795 6.487788 2.190399 3.482444 4.755560 2.729893 1.096171 2.790282 5.927347 7.784393 6.141881 7.835249 6.256626 3.126888 3.724446 4.287513 4.742765 4.981997 3.726342 3.741032 4.815201 5.132911 1.765501 1.765135 0.000000 5.181994 7.282142 5.078098 2.204086 2.830481 2.731880 2.831660 3.471157 1.094650 4.222243 6.540913 5.047776 7.322015 6.066566 4.216064 2.740020 5.184729 4.076664 5.134143 3.844386 3.224301 2.525766 2.439168 3.716489 4.356077 3.796186 0.000000 5.310417 7.905857 5.774066 2.185011 2.768799 3.348392 3.503443 2.738138 1.096833 4.717032 7.142985 5.972920 7.776802 6.750250 4.692996 3.979428 5.922384 5.376201 6.212632 3.777285 2.585871 3.660789 2.987842 2.471199 3.722369 3.173364 1.759124 0.000000 6.519771 8.129889 6.320744 2.189455 3.502970 4.062892 2.837861 2.724428 1.096062 5.543119 7.782601 6.096379 8.309661 6.804658 4.088550 2.972359 5.098902 4.258038 5.174430 4.343900 3.793855 3.903551 3.978246 2.975804 3.771612 2.576747 1.768561 1.765350 0.000000 2.495273 3.418939 2.168272 6.326894 4.898507 4.145115 6.472569 7.247963 7.135997 2.646566 1.118725 3.453291 2.192657 3.899404 6.490398 6.995688 7.028013 7.495770 7.513463 4.535029 5.153383 4.629727 4.679716 7.513869 6.993703 8.226123 6.860777 7.294597 8.161324 0.000000 3.782420 2.760533 2.121600 6.623069 5.440750 4.494726 6.365364 7.712285 7.441811 3.217438 1.113890 2.748577 2.193303 3.312611 6.301163 6.614114 6.500083 6.801543 6.747709 5.078841 6.005269 4.547638 5.157292 8.192006 7.481304 8.558417 7.029147 7.836797 8.367964 1.789372 0.000000 4.667083 2.744040 2.124215 5.230907 4.568596 3.707628 4.493336 6.437424 6.063257 3.234314 2.744946 1.114971 3.298712 2.187549 4.422574 4.458388 4.338078 4.371083 4.311324 4.302524 5.496847 3.184360 4.570296 7.168684 6.313455 7.050190 5.627886 6.760595 6.781738 3.770082 2.549238 0.000000 4.333112 3.411373 2.165999 3.467591 3.025231 2.480416 2.729219 4.686092 4.389514 2.667227 3.450759 1.115473 3.893172 2.191788 2.838065 2.909846 3.129209 3.191559 3.297546 2.867478 4.070943 1.868662 3.475902 5.457636 4.653105 5.271046 4.108705 5.143386 5.077908 4.314995 3.768017 1.791662 0.000000 4.861778 1.996118 3.439138 7.358203 6.146338 5.778934 7.123499 8.038359 8.516289 4.489929 2.203790 3.834226 1.105304 3.287292 6.616776 7.738758 6.790446 7.885857 7.438045 5.381079 6.603282 6.029430 6.627881 8.511233 7.480870 8.908660 8.398646 8.859656 9.413202 2.612160 2.500673 4.041995 4.898251 0.000000 3.947750 2.086511 2.804473 5.920530 4.677718 4.652186 5.896423 6.426457 7.158346 3.520624 2.203270 3.333849 1.104311 2.704249 5.402004 6.751282 5.869481 7.129635 6.731329 3.810096 5.040307 5.093696 5.546793 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2.606484 3.665246 3.822619 1.419000 3.671628 2.923454 5.220267 7.052078 4.969441 7.633744 5.811625 2.429033 0.000000 7.396163 5.888582 5.476128 3.884420 4.421337 4.841379 2.474711 4.389007 5.051276 5.743193 6.706066 4.302868 6.769645 4.459236 1.411403 2.815970 0.000000 7.635127 7.479747 6.212915 3.907496 4.831467 4.861839 2.470979 4.832546 4.336833 6.108738 7.606856 5.318083 8.118214 6.076869 2.810768 1.415103 2.436266 0.000000 7.993209 6.875731 6.169994 4.417242 5.147976 5.304694 2.868613 5.133839 5.234264 6.346313 7.453916 5.024460 7.730495 5.480726 2.450143 2.453470 1.414864 1.411716 0.000000 3.955511 4.465755 3.042758 2.192155 1.108000 2.194291 2.748713 2.757470 3.503640 2.727342 4.268228 3.029171 4.447669 3.309933 2.756956 4.039298 4.029166 4.998116 5.003568 0.000000 3.336001 5.787672 3.780611 2.193862 1.107211 2.172138 3.500274 2.697871 2.798778 2.816899 4.921813 4.320116 5.372252 4.845872 4.088730 4.597916 5.449803 5.844155 6.209334 1.774393 0.000000 3.684869 5.075754 2.691319 2.791496 2.195463 1.107137 2.737760 4.258590 3.281055 2.197346 4.149820 2.677513 5.063319 3.978321 3.347513 3.140655 4.151599 3.985773 4.431877 2.631185 3.087100 0.000000 2.772348 6.074167 3.325698 2.941963 2.180340 1.100721 3.674337 4.290252 2.799327 2.117730 4.594784 3.979247 5.649008 5.178260 4.597412 4.111183 5.648370 5.259870 5.938478 3.088241 2.440123 1.778395 0.000000 5.796123 7.511783 5.993497 2.201913 2.777564 4.213927 3.501435 1.106010 2.720020 5.203662 7.193140 6.118280 7.383012 6.369146 4.102420 4.584257 5.458670 5.832387 6.208002 3.137566 2.482474 4.754896 4.382658 0.000000 6.182711 6.521744 5.572552 2.222612 2.772585 4.268331 2.808907 1.104826 3.496908 5.176895 6.764374 5.307616 6.710429 5.276186 2.794950 4.117000 4.077430 5.079493 5.074060 2.540485 3.013927 4.539077 4.829478 1.785891 0.000000 6.984699 8.010961 6.664246 2.207705 3.506567 4.808961 2.777572 1.105122 2.783387 6.047280 7.999163 6.416139 8.182742 6.682631 3.365169 3.620610 4.491078 4.687411 5.060654 3.766594 3.735770 4.959015 5.057837 1.792226 1.785571 0.000000 4.989064 7.672933 5.240608 2.223541 2.856694 2.775832 2.858316 3.504679 1.104235 4.234370 6.653009 5.408890 7.533006 6.490502 4.228969 2.835340 5.222860 4.172843 5.208345 3.866102 3.237317 2.818517 2.285236 3.759973 4.393808 3.801748 0.000000 4.980017 8.015448 5.719891 2.184755 2.742041 3.339658 3.526342 2.749360 1.105239 4.585820 7.025686 6.086940 7.716371 6.898012 4.739016 4.020359 5.986232 5.435236 6.285109 3.754628 2.534996 3.857832 2.891271 2.491919 3.754417 3.152063 1.781216 0.000000 6.359888 8.596910 6.505871 2.205284 3.522027 4.115416 2.871070 2.739227 1.105510 5.586865 7.938662 6.490268 8.583443 7.299717 4.205916 2.917098 5.216918 4.245075 5.241855 4.362908 3.785566 4.174035 3.854540 3.026196 3.784157 2.550831 1.787470 1.785896 0.000000 2.503730 3.451376 2.106572 6.383865 4.869119 4.084428 6.794759 7.276783 7.044946 2.566581 1.104154 3.397803 2.196829 3.869462 6.773235 7.600527 7.541474 8.294883 8.273550 4.656605 4.924676 4.564759 4.584946 7.316024 7.136371 8.319988 6.788285 7.009367 8.127873 0.000000 3.854095 2.762685 2.114129 6.762645 5.423218 4.474819 6.762181 7.800970 7.530832 3.200270 1.107630 2.720953 2.178737 3.286058 6.556955 7.389279 7.003830 7.790171 7.613993 5.094033 5.819919 4.518279 5.133520 8.082095 7.594799 8.754982 7.158702 7.748628 8.543558 1.805713 0.000000 4.742638 2.758942 2.116736 5.416287 4.497700 3.690993 4.917198 6.533138 6.349506 3.237127 2.720507 1.108315 3.286949 2.176928 4.537237 5.389514 4.691551 5.520663 5.195744 4.089056 5.312250 3.189367 4.583313 7.122500 6.302357 7.304600 5.997369 6.893420 7.189622 3.717920 2.512334 0.000000 4.415821 3.430753 2.145594 3.676665 2.928783 2.497415 3.188368 4.767460 4.746504 2.694586 3.420103 1.098561 3.873866 2.174756 2.881190 3.879817 3.377006 4.262010 4.048850 2.525824 3.889411 1.968882 3.528255 5.422363 4.579333 5.514285 4.568186 5.349446 5.544241 4.235116 3.731704 1.791415 0.000000 4.906396 2.063697 3.435681 7.620071 6.196214 5.813592 7.758479 8.241257 8.658771 4.503674 2.189073 3.862134 1.101799 3.334066 7.250159 8.706112 7.769632 9.146798 8.719331 5.534666 6.386328 6.086829 6.614595 8.417519 7.759474 9.262798 8.576033 8.748768 9.665173 2.591339 2.495754 4.068269 4.901091 0.000000 4.033579 2.127662 2.767101 6.166160 4.732999 4.692260 6.499241 6.615056 7.263834 3.548512 2.182510 3.304227 1.110829 2.695656 6.045577 7.610921 6.803849 8.230248 7.875008 4.011612 4.812551 5.151374 5.534332 6.717012 6.114147 7.663473 7.348539 7.280996 8.252624 2.506674 3.097767 3.983734 4.107828 1.807409 0.000000 4.890334 2.123736 2.772461 4.660899 3.645428 3.958825 4.560904 5.069173 6.039314 3.585563 3.305906 2.185801 2.697999 1.112793 3.774594 5.700468 4.400471 6.136846 5.582747 2.632298 4.191910 4.044551 5.033882 5.534604 4.418898 5.963905 6.230798 6.371007 6.850711 4.101968 3.986588 3.096423 2.492613 3.681993 2.503456 0.000000 6.047267 2.060998 3.437088 5.588620 4.834757 4.827491 4.991608 6.181250 6.937122 4.545412 3.859511 2.190458 3.339627 1.102415 3.986905 5.825315 4.012228 5.845631 5.029058 3.943469 5.617651 4.500323 5.913938 6.857028 5.555210 6.907065 6.964712 7.486227 7.650829 4.899302 4.066900 2.488206 2.542869 4.113823 3.684981 1.808853 0.000000 6.143133 5.052108 4.567679 2.767028 2.961912 3.914398 2.186968 2.889132 4.280435 4.675486 5.762119 3.761996 5.650252 3.641627 1.097187 3.430118 2.163819 3.907687 3.434624 2.286927 3.795508 3.720840 4.810131 3.812673 2.263222 3.391973 4.750096 4.919770 4.690116 6.442488 6.372570 4.597574 2.973661 6.701329 5.370481 3.076602 3.614356 0.000000 6.640434 7.964568 6.015217 2.826772 3.942148 3.955994 2.182145 3.959888 2.522823 5.435816 7.492940 5.616147 8.227850 6.606314 3.429482 1.094103 3.909813 2.164583 3.433663 4.564686 4.727765 3.377548 3.942782 4.701353 4.640383 3.843054 2.226000 3.603634 2.369064 7.920016 7.828798 6.016047 4.569218 9.295868 8.189453 6.488263 6.729634 4.348695 0.000000 7.952421 5.673482 5.815814 4.748199 5.115138 5.581668 3.461776 5.069098 6.029176 6.285283 6.887361 4.519822 6.728911 4.333049 2.175057 3.912199 1.096312 3.432768 2.180734 4.520629 6.102729 4.940777 6.482573 6.113399 4.547072 5.205040 6.247374 6.906535 6.222493 7.799517 7.158667 4.860732 3.780913 7.659337 6.784066 4.302915 3.669293 2.482408 5.006061 0.000000 8.340740 8.369088 7.007722 4.781306 5.736299 5.609218 3.456600 5.744700 4.938343 6.867641 8.386539 6.146818 8.999579 7.007780 3.906840 2.176134 3.432874 1.096122 2.177353 6.000525 6.719985 4.686252 5.866891 6.701439 6.086838 5.507596 4.628417 6.039258 4.725890 9.055893 8.478641 6.217102 5.128635 10.005307 9.175297 7.148053 6.755747 5.003779 2.481257 4.343771 0.000000 8.916198 7.386962 6.938153 5.512806 6.204633 6.281790 3.964208 6.189370 6.297803 7.239339 8.136534 5.688470 8.367164 6.067212 3.444864 3.448206 2.184744 2.182383 1.095598 6.005547 7.276971 5.351532 6.923545 7.274158 6.074990 6.064303 6.221781 7.360753 6.257489 9.019165 8.187534 5.696085 4.809861 9.298522 8.599236 6.284275 5.459294 4.338545 4.337386 2.518442 2.515329 0.000000 0.4544794 0.2284617 0.1770991 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= 235 235 235 235 235 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 13530 NPrTT= 66897 LenC2= 12243 LenP2D= 38900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.70D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1150.10854382178 -1150.21038054976 -0.101836727984 -1150.40268850385 -0.192307954087 -1150.40473025511 -0.002041751266 -1150.41510841438 -0.010378159271 -1150.41582035236 -0.000711937976 -1150.41594802060 -0.000127668240 -1150.41596636202 -0.000018341419 -1150.41593217976 0.000034182262 -1150.41593241735 -0.000000237595 -1150.41593264618 -0.000000228827 -1150.41593292087 -0.000000274693 -1150.41593294064 -0.000000019771 -1150.41593294225 -0.000000001603 -1150.41593294271 -0.000000000467 -1150.41593294271 0.000000000008 -1150.41593294271 -0.000000000005 -1150.41593294 17 1.146173581480e+03 -5.984663847344e+03 2.043369285929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25416935e+00 -9.35167686e-01 -2.19856507e-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 16 8 7 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 1 1 1 1 0.023350438 0.031443227 0.013839423 0.004926689 -0.019889167 -0.003417113 -0.002292928 -0.023307584 -0.003417773 -0.001281526 0.001890581 0.004843314 -0.000024787 0.002592567 0.009944624 -0.009464113 0.006862150 -0.013467248 0.000197769 0.009237678 0.006218547 -0.001854379 0.000465569 0.002901946 0.000473379 0.002040612 -0.001491231 -0.004332118 0.004558744 -0.009519184 0.010397645 0.005426057 -0.003185385 -0.010039302 0.003094838 -0.006029518 0.008858797 -0.003298135 -0.003673590 -0.005062283 -0.008474560 -0.006030927 0.001832700 -0.001308353 0.005772948 -0.002888484 0.005848503 -0.005346322 0.001818788 -0.008765136 0.005191862 -0.004271985 0.000239216 -0.010102161 -0.002405710 -0.009340095 -0.005356770 -0.001014162 -0.001713936 -0.001035386 -0.000542237 -0.000852465 -0.001600297 0.001275207 0.000220451 0.003539360 0.004894685 -0.007711894 0.003109030 0.002439619 0.006075696 0.001853754 0.003443911 -0.003923126 0.003305726 -0.006102759 -0.001396124 -0.000392256 0.001744808 0.001772309 -0.005743844 0.002699926 0.003427205 0.003984690 -0.006245599 -0.001446509 -0.000011531 -0.012188342 -0.003056056 -0.000673467 -0.003026410 -0.002097909 0.003863258 0.001108649 -0.000533807 0.004854672 0.011113106 -0.003557883 0.001473095 0.002517443 0.007421110 0.001751127 0.001281434 0.005674932 0.003008483 -0.004527547 0.003967858 0.002619438 -0.005513281 0.005752065 0.001051561 0.001485895 -0.000801809 0.003012992 -0.000978038 0.002211549 -0.000823917 0.001056275 -0.004278966 0.002145661 -0.001729749 0.000044227 -0.004340191 -0.001131423 -0.004513626 -0.002627399 0.031443227 0.006573929 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1150.42935947326 -1150.42937644864 -0.000016975383 -1150.42937651000 -0.000000061352 -1150.42937661687 -0.000000106876 -1150.42937664559 -0.000000028718 -1150.42937664768 -0.000000002096 -1150.42937664783 -0.000000000148 -1150.42937664786 -0.000000000025 -1150.42937665 8 1.145415099710e+03 -5.883400715881e+03 1.993133473110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.85255 0.85432 0.85750 0.01130 0.00295 -0.02413 1.17435 0.81410 0.72446 0.65666 0.85218 0.92640 0.86059 0.06626 0.22746 0.11203 1.17426 0.81408 0.72214 0.66089 0.84525 0.94941 0.88308 0.02823 0.28797 0.12112 1.17444 0.81387 0.75370 0.43689 0.80750 0.90487 0.85238 0.03997 -0.16051 -0.07917 1.17428 0.81423 0.72484 0.71230 0.91909 0.92228 0.85632 0.24083 0.21552 0.14218 1.17424 0.81425 0.72188 0.73109 0.91544 0.87592 0.91903 0.22598 0.17640 0.23209 1.17462 0.81395 0.76502 0.58194 0.92733 0.84793 0.70948 0.13322 0.04355 0.25115 1.17428 0.81418 0.73533 0.61558 0.77039 0.95795 0.92205 0.07545 0.13864 0.15297 1.17428 0.81415 0.73352 0.64429 0.91906 0.80630 0.92427 0.15631 0.06599 0.15806 1.17441 0.81418 0.74648 0.60337 0.89157 0.77041 0.92458 0.15664 0.07530 0.14761 1.17441 0.81417 0.74617 0.59999 0.72901 0.93475 0.92293 0.05646 0.16948 0.14329 1.17437 0.81401 0.74970 0.54974 0.82655 0.91713 0.87439 0.24318 0.03675 0.22239 1.17438 0.81400 0.75004 0.57416 0.81622 0.94045 0.85885 0.19018 0.15668 0.13677 1.17441 0.81411 0.75322 0.53754 0.81107 0.93536 0.85880 0.15810 0.14736 0.07725 1.17442 0.81410 0.75410 0.53585 0.81764 0.91445 0.87097 0.21438 -0.03850 0.18685 1.17442 0.81416 0.75436 0.54030 0.81424 0.92886 0.86132 0.16796 0.08007 0.10899 0.51777 0.27877 0.51151 0.24856 0.51242 0.25495 0.51097 0.21404 0.51065 0.27348 0.51326 0.27554 0.51017 0.26349 0.51384 0.25852 0.51062 0.26282 0.51082 0.27064 0.49925 0.24251 0.51094 0.25955 0.51095 0.25021 0.51332 0.22117 0.51460 0.25826 0.51183 0.28035 0.51209 0.30039 0.51454 0.25914 0.51754 0.25699 0.51844 0.23107 0.51636 0.25600 0.51610 0.25808 0.51571 0.25321 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 S O N 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 H H H H -0.072210 -0.239912 -0.037918 0.197042 -0.414473 -0.486421 0.456060 -0.721857 -0.786313 -0.248202 -0.356833 -0.396227 -0.304555 -0.290642 -0.408221 -0.411738 -0.267214 -0.244246 -0.244663 0.203463 0.239927 0.232625 0.274995 0.215869 0.211199 0.226341 0.227637 0.226561 0.218538 0.258233 0.229515 0.238835 0.265508 0.227141 0.207821 0.187518 0.226321 0.225473 0.250486 0.227638 0.225816 0.231083 0.00000 -1.11137344e+00 -1.05163399e+00 -9.14153308e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8248 -2.6730 -0.2324 3.8960 -127.7112 -134.5136 -119.3687 -8.5504 2.5916 2.5533 -0.5134 -7.3158 7.8291 -8.5504 2.5916 2.5533 -64.7155 -95.9843 -32.4445 -106.0764 -34.9763 -33.8941 -32.0559 -25.1410 -11.0525 -0.6601 -5249.6929 -2538.2219 -880.9921 -159.4483 134.5687 -46.9358 -121.1286 72.9882 -143.1105 -1500.9955 -998.0825 -543.9938 -8.0420 30.6837 -29.3146 0 -1150.4293766 9.381E-9 2.834E-5 -0.3816737,-5.4390905,5.8207641,-6.3570184,1.9267752,1.8983035 C01 [X(C16H23N1O1S1)] -1.1113734 -1.051634 -0.0914153 @ -0.000024327 -0.000052056 0.000024131 0.000013390 0.000000017 -0.000010609 0.000023624 0.000106895 0.000070338 -0.000120977 0.000032271 0.000068669 0.000068116 0.000033570 -0.000023684 -0.000022148 0.000046568 0.000036697 0.000033784 0.000035437 -0.000073831 0.000045577 0.000017152 -0.000033923 0.000012622 0.000001801 0.000006466 0.000055031 -0.000024326 -0.000118594 0.000008064 -0.000036743 0.000030572 0.000016167 -0.000007261 -0.000036800 -0.000001791 -0.000002669 0.000009488 -0.000010708 -0.000011901 0.000024875 0.000015137 -0.000034428 0.000006294 -0.000007662 0.000002847 0.000007780 0.000014517 -0.000030005 -0.000003469 0.000000407 -0.000000518 -0.000008816 -0.000013826 -0.000003516 -0.000004792 -0.000031737 -0.000021923 0.000015457 0.000027997 -0.000005230 -0.000019497 0.000006506 0.000006574 -0.000003311 -0.000027166 -0.000033791 0.000015679 -0.000005728 -0.000000793 -0.000006653 -0.000027888 -0.000001970 0.000017582 -0.000006574 -0.000006978 -0.000004803 -0.000001516 0.000010612 -0.000007370 -0.000004031 -0.000005754 -0.000016049 0.000004180 -0.000020920 0.000003530 -0.000022664 -0.000014642 0.000002173 -0.000008048 0.000020673 0.000007464 -0.000034113 0.000003140 0.000011511 0.000014469 -0.000010903 0.000007339 0.000004646 0.000003723 -0.000002221 0.000006336 0.000008981 0.000009260 -0.000013705 0.000020103 0.000003581 0.000009171 -0.000013976 -0.000004093 -0.000006801 -0.000006324 0.000010719 0.000007914 0.000000898 0.000007825 -0.000003065 0.000000518 0.000001400 0.000000999 -0.000005957 -0.000008715 0.000005821 0.000000803 -0.000011596 254.2422999999999 AuxInfo=1/0/N:8,9,19,17,18,15,16,6,5,11,12,13,14,7,10,4,3,2,1/E:(1,2)(4,5)(6,7)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,15.3,19.1/rA:42S1ONCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s1s3s6;s3;s3;s2s11;s2s12;s7;s7;s15;s16;s17s18;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000244419 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H23NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.2422999999999 0 1 AuxInfo=1/0/N:8,9,19,17,18,15,16,6,5,11,12,13,14,7,10,4,3,2,1/E:(1,2)(4,5)(6,7)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,15.3,19.1/rA:42S1ONCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s1s3s6;s3;s3;s2s11;s2s12;s7;s7;s15;s16;s17s18;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17570.inp" -scrdir="/scratch/" chk=000244419-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 000244419 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 32 16 14 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 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 (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| 0.000340 0.000093 0.108759 0.026690 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.633114e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1594.4227596783 244 560 244 75 75 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 42 42 42 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 0 254.2422999999999 AuxInfo=1/0/N:8,9,19,17,18,15,16,6,5,11,12,13,14,7,10,4,3,2,1/E:(1,2)(4,5)(6,7)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,15.3,19.1/rA:42S1ONCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s1s3s6;s3;s3;s2s11;s2s12;s7;s7;s15;s16;s17s18;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.251298 0.000000 2.735365 2.899229 0.000000 5.035386 6.480234 4.666801 0.000000 3.610455 5.296667 3.310750 1.567552 0.000000 2.798757 5.075914 2.489457 2.626385 1.556337 0.000000 5.871403 6.296896 4.811850 1.548996 2.547366 3.148131 0.000000 5.978537 7.097440 5.704934 1.559777 2.528939 3.955494 2.533582 0.000000 5.257189 7.703459 5.490797 1.550230 2.548148 3.069866 2.578305 2.512092 0.000000 1.726446 4.179416 1.377206 3.965342 2.549951 1.524698 4.466122 5.075847 4.511122 0.000000 3.124345 2.489990 1.484676 6.076001 4.640247 3.886768 6.258459 6.994762 6.899581 2.508369 0.000000 4.147240 2.491548 1.485216 4.565315 3.538585 2.968462 4.249857 5.578464 5.613257 2.549353 2.457790 0.000000 4.216045 1.476532 2.475142 6.525701 5.121735 4.790895 6.663319 7.169157 7.590150 3.570519 1.539440 2.883359 0.000000 5.013639 1.467675 2.479296 5.185516 4.178103 4.103375 4.873302 5.831518 6.474819 3.605304 2.880793 1.545857 2.411368 0.000000 6.338916 5.559657 4.755210 2.573338 3.107997 3.797253 1.424101 3.068584 3.904655 4.789256 6.072450 3.865943 6.184919 4.095123 0.000000 6.614163 7.220115 5.585807 2.606484 3.665246 3.822619 1.419000 3.671628 2.923454 5.220267 7.052078 4.969440 7.633744 5.811626 2.429034 0.000000 7.396163 5.888582 5.476128 3.884420 4.421337 4.841380 2.474711 4.389007 5.051276 5.743193 6.706066 4.302868 6.769645 4.459236 1.411403 2.815971 0.000000 7.635128 7.479747 6.212915 3.907497 4.831467 4.861839 2.470979 4.832545 4.336833 6.108739 7.606856 5.318083 8.118213 6.076869 2.810767 1.415103 2.436266 0.000000 7.993209 6.875731 6.169994 4.417242 5.147976 5.304694 2.868613 5.133838 5.234264 6.346313 7.453916 5.024460 7.730495 5.480726 2.450143 2.453470 1.414864 1.411715 0.000000 3.955511 4.465755 3.042758 2.192154 1.108000 2.194291 2.748712 2.757470 3.503639 2.727342 4.268228 3.029170 4.447669 3.309933 2.756956 4.039298 4.029166 4.998115 5.003567 0.000000 3.336001 5.787672 3.780611 2.193862 1.107212 2.172139 3.500274 2.697871 2.798778 2.816899 4.921812 4.320116 5.372251 4.845872 4.088730 4.597917 5.449804 5.844156 6.209334 1.774393 0.000000 3.684870 5.075755 2.691320 2.791496 2.195463 1.107137 2.737760 4.258589 3.281054 2.197347 4.149820 2.677513 5.063319 3.978321 3.347512 3.140654 4.151598 3.985773 4.431877 2.631184 3.087101 0.000000 2.772348 6.074167 3.325698 2.941963 2.180340 1.100720 3.674337 4.290253 2.799327 2.117731 4.594784 3.979247 5.649007 5.178260 4.597413 4.111183 5.648370 5.259871 5.938478 3.088241 2.440124 1.778395 0.000000 5.796122 7.511784 5.993496 2.201913 2.777564 4.213927 3.501434 1.106011 2.720020 5.203661 7.193139 6.118279 7.383011 6.369146 4.102420 4.584257 5.458670 5.832387 6.208002 3.137566 2.482473 4.754895 4.382658 0.000000 6.182711 6.521744 5.572553 2.222612 2.772585 4.268331 2.808906 1.104826 3.496907 5.176896 6.764375 5.307616 6.710429 5.276186 2.794951 4.117001 4.077430 5.079493 5.074060 2.540486 3.013927 4.539077 4.829478 1.785891 0.000000 6.984699 8.010961 6.664245 2.207704 3.506566 4.808961 2.777572 1.105121 2.783387 6.047280 7.999162 6.416138 8.182741 6.682631 3.365169 3.620610 4.491078 4.687411 5.060654 3.766594 3.735770 4.959015 5.057836 1.792226 1.785570 0.000000 4.989064 7.672933 5.240608 2.223541 2.856694 2.775831 2.858316 3.504679 1.104235 4.234371 6.653009 5.408889 7.533006 6.490502 4.228969 2.835340 5.222861 4.172843 5.208345 3.866101 3.237317 2.818517 2.285235 3.759972 4.393807 3.801748 0.000000 4.980017 8.015448 5.719891 2.184755 2.742041 3.339658 3.526341 2.749360 1.105238 4.585821 7.025686 6.086939 7.716371 6.898012 4.739016 4.020359 5.986232 5.435236 6.285109 3.754628 2.534997 3.857832 2.891272 2.491918 3.754416 3.152062 1.781215 0.000000 6.359888 8.596911 6.505871 2.205285 3.522027 4.115416 2.871071 2.739228 1.105511 5.586866 7.938662 6.490267 8.583443 7.299718 4.205917 2.917099 5.216919 4.245076 5.241855 4.362908 3.785567 4.174035 3.854540 3.026196 3.784157 2.550831 1.787470 1.785896 0.000000 2.503730 3.451376 2.106572 6.383864 4.869119 4.084428 6.794759 7.276783 7.044945 2.566580 1.104154 3.397802 2.196829 3.869462 6.773234 7.600527 7.541474 8.294883 8.273550 4.656604 4.924675 4.564759 4.584946 7.316023 7.136371 8.319987 6.788285 7.009367 8.127873 0.000000 3.854095 2.762685 2.114130 6.762645 5.423219 4.474820 6.762181 7.800970 7.530832 3.200270 1.107630 2.720953 2.178737 3.286059 6.556955 7.389279 7.003830 7.790171 7.613993 5.094033 5.819919 4.518279 5.133520 8.082095 7.594799 8.754982 7.158702 7.748629 8.543559 1.805713 0.000000 4.742638 2.758942 2.116735 5.416287 4.497700 3.690993 4.917198 6.533138 6.349506 3.237127 2.720506 1.108315 3.286948 2.176928 4.537237 5.389514 4.691551 5.520663 5.195744 4.089056 5.312250 3.189367 4.583313 7.122500 6.302357 7.304600 5.997369 6.893420 7.189622 3.717920 2.512333 0.000000 4.415821 3.430754 2.145595 3.676665 2.928783 2.497415 3.188367 4.767459 4.746503 2.694587 3.420104 1.098561 3.873866 2.174757 2.881189 3.879816 3.377006 4.262009 4.048850 2.525823 3.889411 1.968882 3.528255 5.422363 4.579333 5.514285 4.568186 5.349445 5.544241 4.235116 3.731705 1.791416 0.000000 4.906396 2.063696 3.435681 7.620071 6.196214 5.813592 7.758478 8.241257 8.658771 4.503673 2.189074 3.862134 1.101799 3.334065 7.250159 8.706111 7.769631 9.146798 8.719331 5.534666 6.386328 6.086829 6.614595 8.417519 7.759474 9.262797 8.576033 8.748768 9.665173 2.591339 2.495754 4.068269 4.901091 0.000000 4.033579 2.127662 2.767101 6.166160 4.732999 4.692261 6.499241 6.615056 7.263834 3.548511 2.182510 3.304227 1.110829 2.695655 6.045578 7.610921 6.803849 8.230248 7.875008 4.011613 4.812551 5.151375 5.534332 6.717012 6.114148 7.663473 7.348539 7.280996 8.252624 2.506673 3.097767 3.983734 4.107829 1.807409 0.000000 4.890334 2.123736 2.772461 4.660898 3.645427 3.958825 4.560903 5.069172 6.039313 3.585563 3.305906 2.185801 2.697999 1.112793 3.774594 5.700468 4.400471 6.136845 5.582748 2.632297 4.191909 4.044551 5.033882 5.534603 4.418898 5.963904 6.230797 6.371006 6.850711 4.101968 3.986588 3.096423 2.492613 3.681993 2.503456 0.000000 6.047268 2.060999 3.437088 5.588620 4.834757 4.827492 4.991608 6.181250 6.937122 4.545412 3.859512 2.190458 3.339628 1.102416 3.986905 5.825314 4.012228 5.845630 5.029058 3.943469 5.617651 4.500322 5.913938 6.857028 5.555210 6.907065 6.964712 7.486228 7.650830 4.899303 4.066900 2.488206 2.542869 4.113823 3.684982 1.808854 0.000000 6.143133 5.052108 4.567679 2.767028 2.961911 3.914398 2.186968 2.889131 4.280434 4.675485 5.762119 3.761995 5.650252 3.641627 1.097188 3.430118 2.163820 3.907687 3.434624 2.286926 3.795508 3.720839 4.810131 3.812672 2.263222 3.391973 4.750095 4.919770 4.690116 6.442488 6.372569 4.597574 2.973660 6.701329 5.370481 3.076602 3.614356 0.000000 6.640434 7.964568 6.015217 2.826772 3.942147 3.955993 2.182145 3.959888 2.522823 5.435816 7.492940 5.616147 8.227850 6.606315 3.429482 1.094104 3.909814 2.164584 3.433663 4.564685 4.727766 3.377548 3.942782 4.701353 4.640383 3.843054 2.226000 3.603633 2.369064 7.920016 7.828799 6.016048 4.569218 9.295868 8.189453 6.488263 6.729634 4.348695 0.000000 7.952421 5.673482 5.815814 4.748200 5.115138 5.581669 3.461776 5.069097 6.029176 6.285283 6.887361 4.519822 6.728910 4.333049 2.175057 3.912199 1.096312 3.432768 2.180735 4.520628 6.102729 4.940776 6.482573 6.113399 4.547072 5.205040 6.247375 6.906535 6.222494 7.799517 7.158667 4.860732 3.780913 7.659337 6.784066 4.302914 3.669292 2.482408 5.006062 0.000000 8.340740 8.369088 7.007722 4.781306 5.736299 5.609218 3.456601 5.744700 4.938343 6.867642 8.386538 6.146818 8.999579 7.007780 3.906840 2.176134 3.432874 1.096122 2.177353 6.000524 6.719985 4.686252 5.866890 6.701439 6.086838 5.507597 4.628417 6.039257 4.725891 9.055893 8.478641 6.217102 5.128635 10.005306 9.175297 7.148053 6.755746 5.003780 2.481257 4.343772 0.000000 8.916198 7.386962 6.938153 5.512807 6.204633 6.281790 3.964208 6.189370 6.297803 7.239339 8.136534 5.688469 8.367163 6.067212 3.444864 3.448206 2.184743 2.182383 1.095598 6.005547 7.276971 5.351531 6.923545 7.274158 6.074990 6.064303 6.221781 7.360753 6.257490 9.019164 8.187534 5.696085 4.809861 9.298521 8.599236 6.284275 5.459293 4.338545 4.337387 2.518442 2.515330 0.000000 C16H23NOS 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 0 254.2422999999999 AuxInfo=1/0/N:8,9,19,17,18,15,16,6,5,11,12,13,14,7,10,4,3,2,1/E:(1,2)(4,5)(6,7)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,15.3,19.1/rA:42S1ONCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s1s3s6;s3;s3;s2s11;s2s12;s7;s7;s15;s16;s17s18;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4544794 0.2284618 0.1770991 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= 13530 NPrTT= 66897 LenC2= 12243 LenP2D= 38900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.70D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 236 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1150.13342150826 -1150.22919123680 -0.095769728546 -1150.41104342589 -0.181852189094 -1150.40511696012 0.005926465770 -1150.42356700890 -0.018450048773 -1150.42925170228 -0.005684693379 -1150.42938804140 -0.000136339127 -1150.42940238451 -0.000014343104 -1150.42923328787 0.000169096634 -1150.42923217564 0.000001112237 -1150.42923400945 -0.000001833816 -1150.42923403194 -0.000000022483 -1150.42923415957 -0.000000127638 -1150.42923416171 -0.000000002138 -1150.42923416201 -0.000000000296 -1150.42923416207 -0.000000000063 -1150.42923416205 0.000000000016 -1150.42923416 17 1.145415674936e+03 -5.883401751290e+03 1.993134082514e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274513. IVT= 200578 IEndB= 200578 NGot= 939524096 MDV= 492602524 LenX= 492602524 LenY= 492542547 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= 29890 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086199. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 4.60D+02 1.24D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.38D+02 2.10D+00. 126 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 3.35D-01 5.12D-02. 126 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 1.45D-04 9.90D-04. 67 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 1.45D-08 1.06D-05. 4 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 1.25D-12 7.06D-08. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 6.83D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 577 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.961 13.966 227.622 16.282 1.974 151.568 307.004 44.502 465.482 50.567 0.656 277.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4163.399S 2018-01-24T15:06:48.000+01:00 -88.01996 -18.77363 -14.05207 -9.97699 -9.95838 -9.95265 -9.94887 -9.93577 -9.92801 -9.92133 -9.91504 -9.91347 -9.91289 -9.91196 -9.90981 -9.90603 -9.90446 -9.88943 -9.88823 -7.62190 -5.64537 -5.63876 -5.63248 -0.94910 -0.88639 -0.78922 -0.75264 -0.72455 -0.71990 -0.68211 -0.67432 -0.66102 -0.63009 -0.62343 -0.60755 -0.57536 -0.55942 -0.55492 -0.54726 -0.50131 -0.49635 -0.46531 -0.44896 -0.44043 -0.43507 -0.43171 -0.41699 -0.41439 -0.40949 -0.40416 -0.39390 -0.38809 -0.38106 -0.37487 -0.36755 -0.35992 -0.34371 -0.33982 -0.33576 -0.33349 -0.33045 -0.32698 -0.31888 -0.31245 -0.30570 -0.29505 -0.28578 -0.28171 -0.27928 -0.26646 -0.23405 -0.22668 -0.21952 -0.18338 -0.16287 -0.05459 -0.04722 -0.04350 0.03828 0.05235 0.07021 0.07734 0.08038 0.08327 0.08917 0.09334 0.09773 0.10276 0.10764 0.11204 0.11469 0.12363 0.12854 0.12927 0.13590 0.13944 0.14541 0.14631 0.15221 0.16040 0.16102 0.17078 0.17264 0.17592 0.17876 0.18681 0.18918 0.18967 0.19172 0.20238 0.20701 0.21065 0.21758 0.22737 0.23266 0.24182 0.24257 0.25460 0.25758 0.26209 0.27674 0.28060 0.28511 0.29172 0.29507 0.30571 0.31837 0.32322 0.32628 0.33258 0.33723 0.34087 0.34425 0.35440 0.35807 0.36248 0.37561 0.37976 0.38129 0.38740 0.39055 0.39484 0.40352 0.41454 0.41937 0.42130 0.42875 0.43489 0.43811 0.44941 0.46385 0.47054 0.47546 0.48457 0.49392 0.50438 0.50727 0.51500 0.53371 0.53990 0.56574 0.58695 0.59122 0.60160 0.61742 0.62367 0.62784 0.64965 0.65775 0.67370 0.68650 0.69435 0.70905 0.71131 0.75703 0.76703 0.82508 0.84811 0.86638 0.87678 0.88603 0.89657 0.90699 0.91209 0.94080 0.95939 0.96737 0.96882 0.98459 1.00119 1.02730 1.03425 1.04140 1.04495 1.06248 1.07727 1.08184 1.09787 1.10384 1.11895 1.13214 1.13655 1.14542 1.16005 1.16455 1.18456 1.20950 1.21288 1.22358 1.24110 1.25634 1.29677 1.31855 1.33430 1.35902 1.43488 1.47124 1.49231 1.50291 1.52562 1.69195 5.16185 5.20437 5.22301 7.45973 22.32153 22.44008 22.47177 22.53873 22.54493 22.55411 22.58909 22.59788 22.63124 22.63656 22.64316 22.66632 22.68155 22.69253 22.72013 22.77810 31.49059 41.51041 191.70082 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 S O N 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 H H H H -0.072074 -0.239918 -0.037789 0.196580 -0.414147 -0.486523 0.456328 -0.721717 -0.786277 -0.248203 -0.356847 -0.396329 -0.304614 -0.290680 -0.408044 -0.411878 -0.267296 -0.244175 -0.244687 0.203400 0.239905 0.232618 0.274968 0.215852 0.211187 0.226304 0.227663 0.226535 0.218545 0.258229 0.229502 0.238807 0.265511 0.227155 0.207816 0.187521 0.226383 0.225340 0.250519 0.227634 0.225797 0.231100 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 S O N C C C C C C C C C C C C C C C C -0.072074 -0.239918 -0.037789 0.196580 0.029159 0.021063 0.456328 -0.068374 -0.113535 -0.248203 0.130884 0.107989 0.130357 0.123223 -0.182704 -0.161359 -0.039662 -0.018378 -0.013587 0.00000 -1.11660211e+00 -1.04755980e+00 6.76509573e-02 2.00960715e+02 1.39655007e+01 2.27621711e+02 1.62822732e+01 1.97420565e+00 1.51568181e+02 -23.3955 -10.9351 -0.0017 -0.0011 -0.0009 6.8605 12.1773 28.0817 38.0919 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.3761 27.9493 37.3518 49.5478 58.6908 71.2658 131.1377 151.8375 172.8372 194.0284 219.1866 224.2907 277.6047 296.5007 306.0995 311.1893 326.4388 339.6694 357.4282 402.4420 405.7176 412.7003 419.8338 444.7664 461.4416 486.6551 515.7449 555.2316 560.7016 617.3939 622.4722 674.9211 706.6508 710.9390 773.5813 775.5121 795.8803 829.6717 833.9167 854.3435 867.9863 902.0076 911.0789 927.0528 938.1036 972.0650 977.3649 989.9593 996.6231 999.4203 1009.2524 1026.6727 1029.8885 1041.3927 1045.9021 1068.8294 1080.7567 1093.5011 1111.1072 1118.7999 1143.7264 1154.6532 1173.3796 1188.8313 1195.8558 1202.7289 1211.2242 1229.5072 1255.2524 1258.9753 1273.0746 1280.1422 1303.4271 1319.8071 1325.3334 1327.6998 1337.6796 1346.7159 1366.4817 1373.8572 1381.4842 1399.6321 1432.1283 1436.1172 1445.7927 1447.5392 1454.5745 1461.1078 1466.2559 1471.1783 1475.4189 1481.5411 1486.1402 1489.9264 1498.1416 1586.6879 1609.8256 2939.9851 2964.2618 2975.4129 2977.9401 2983.1238 2986.2322 2990.3079 2993.0617 3035.8628 3061.3319 3071.3312 3074.0042 3079.6908 3081.1791 3082.5560 3091.4322 3092.7229 3110.6490 3115.9927 3126.4368 3137.0291 3154.7572 3167.3527 4.8100 5.3357 3.9606 5.6985 3.7649 4.2635 3.3071 3.0845 4.8204 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