Gaussian 09 GINC-KIMIK2030 CBGUSER 000246480 EM64L-G09RevD.01 25-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 275.2013609999998 0 1 AuxInfo=1/0/N:10,11,12,13,19,17,18,15,16,8,9,14,6,7,4,5,3,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,18.4,19.1/rA:40S1P4ONNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s5;s4s6;s5s7;s6;s6;s7;s7;s3;s14;s14;s15;s16;s17s18;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14178.inp" -scrdir="/scratch/" chk=000246480.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 000246480 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 32 31 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 2 3 4 5 14 6 8 7 9 8 10 11 9 12 13 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 15 16 17 36 18 37 19 38 19 39 40 1.9129 1.6869 1.7419 1.7365 1.3978 1.5058 1.4965 1.5048 1.4943 1.5306 1.5097 1.5084 1.5317 1.5097 1.5083 1.0944 1.0938 1.0929 1.0945 1.0993 1.0961 1.0995 1.0973 1.1014 1.102 1.0956 1.0996 1.0999 1.0999 1.1029 1.0973 1.4009 1.4005 1.397 1.0875 1.3968 1.0891 1.3997 1.0894 1.3999 1.0892 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 2 2 4 4 8 8 10 5 5 9 9 12 4 4 6 6 20 5 5 7 7 22 6 6 6 24 24 25 6 6 6 27 27 28 7 7 7 30 30 31 7 7 7 33 33 34 3 3 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 2 2 2 2 2 2 3 4 4 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 5 4 5 5 14 6 8 7 9 10 11 10 11 11 12 13 12 13 13 20 21 20 21 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 15 16 16 17 36 36 18 37 37 19 38 38 19 39 39 18 40 40 114.7079 114.9675 114.9136 100.4272 102.4498 107.7122 116.0261 125.1893 123.3562 125.4084 124.512 113.6081 121.1763 119.7031 118.6717 113.9467 113.4989 121.3238 119.7416 118.6834 113.9301 121.7952 114.7713 120.2927 120.7058 110.9984 122.2766 114.4937 120.3255 120.6986 110.8824 112.092 111.1994 110.8783 107.8558 106.4531 108.1474 111.0264 113.3948 111.3982 106.6761 107.1382 106.8615 111.292 110.8603 111.9909 108.2533 107.9434 106.2845 113.7089 111.3519 111.022 106.6821 106.6876 107.0164 117.5932 119.3964 122.7366 118.0201 120.5108 121.4656 117.9959 120.5192 121.4808 120.4435 119.5969 119.9589 120.4832 119.6 119.9166 120.3198 119.8325 119.8467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 2 2 2 2 2 2 2 2 10 10 11 11 4 4 4 8 8 8 11 11 11 4 4 4 8 8 8 10 10 10 12 12 13 13 5 5 5 9 9 9 13 13 13 5 5 5 9 9 9 12 12 12 3 3 16 16 3 3 15 15 14 14 36 36 14 14 37 37 15 15 38 38 16 16 39 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 14 14 6 6 8 8 7 7 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 14 14 14 6 8 6 8 6 8 7 9 7 9 7 9 15 16 10 11 20 21 12 13 22 23 20 21 20 21 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 22 23 22 23 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 17 36 17 36 18 37 18 37 19 38 19 38 19 39 19 39 18 40 18 40 17 40 17 40 -52.2276 -176.0842 72.9738 -64.7575 -140.9159 58.9194 -17.239 165.7106 89.5522 -59.7696 -136.8568 175.1642 98.077 69.7927 -7.2946 99.6535 -86.1914 135.9846 -5.4756 6.2764 -132.3482 134.4535 -7.025 6.4391 -132.2416 -147.3156 -1.2559 0.3073 146.367 28.7855 149.6072 -90.0289 -37.8322 82.9896 -156.6465 173.1037 -66.0745 54.2894 -166.6563 -46.5724 74.0229 -97.4045 22.6795 143.2747 52.0026 172.0865 -67.3182 -146.9488 -1.1004 0.7337 146.582 148.6933 -90.759 27.7642 82.2261 -157.2262 -38.703 -66.9024 53.6453 172.1684 -47.7981 72.7528 -168.1133 21.3947 141.9457 -98.9205 170.8745 -68.5745 50.5594 173.6869 -6.9883 -0.2584 179.0664 -173.5606 7.1681 0.2799 -178.9914 0.0024 179.7033 -179.3156 0.3853 -0.0458 -179.8895 179.2181 -0.6256 0.2219 179.8725 -179.4779 0.1727 -0.1996 -179.8501 179.6436 -0.0069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 66163 LenC2= 12180 LenP2D= 37240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.02D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00182 0.00611 0.00638 0.00647 0.01003 0.01263 0.01671 0.01917 0.02072 0.02095 0.02100 0.02103 0.02107 0.02111 0.02112 0.02120 0.02202 0.02331 0.02383 0.02472 0.03456 0.04126 0.04297 0.04507 0.04599 0.04938 0.05677 0.05692 0.05758 0.05794 0.05833 0.05846 0.05869 0.05905 0.07855 0.10962 0.11285 0.11960 0.12109 0.12674 0.12881 0.14239 0.14795 0.15579 0.15954 0.15983 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16010 0.16020 0.16062 0.16086 0.16253 0.16472 0.17375 0.17748 0.18511 0.19330 0.19506 0.19585 0.20613 0.21957 0.22016 0.23761 0.23913 0.24312 0.24491 0.27412 0.28000 0.30110 0.31360 0.31452 0.31495 0.31545 0.31649 0.31749 0.32575 0.33331 0.33451 0.33493 0.33653 0.33699 0.33716 0.33742 0.33767 0.33887 0.34000 0.34101 0.34164 0.34248 0.34312 0.34342 0.34470 0.34708 0.34891 0.34931 0.35006 0.35102 0.36623 0.40760 0.41792 0.42127 0.45771 0.45872 0.46020 0.46586 0.55925 RFO step: Lambda=-3.14560125D-07. 1 2 3 0.00166276 0.00000185 0.00000000 0.00000117 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 3.90272 3.38442 3.34191 3.33373 2.68332 2.88630 2.86998 2.88004 2.85912 2.88240 2.87862 2.88328 2.88747 2.87704 2.88381 2.07064 2.07140 2.07406 2.07061 2.08440 2.09000 2.08771 2.08952 2.08489 2.08658 2.09022 2.08737 2.08394 2.08646 2.08648 2.08982 2.67072 2.66994 2.67051 2.06794 2.66918 2.06732 2.67318 2.07057 2.67485 2.07086 2.07025 2.03355 2.02633 2.00694 1.75098 1.74254 1.86558 2.12635 2.19132 2.17325 2.18782 2.15406 1.97044 2.08793 2.08139 2.06896 2.01261 1.97143 2.08864 2.08460 2.06069 2.01672 2.04142 1.99201 2.05232 2.09604 2.02334 2.04693 1.99782 2.03884 2.10218 2.02316 1.93724 1.92398 1.92606 1.89767 1.88875 1.88899 1.90932 1.94848 1.93133 1.89383 1.89237 1.88724 1.92554 1.92534 1.93396 1.89115 1.90093 1.88586 1.94922 1.93174 1.91087 1.88372 1.89440 1.89257 2.08491 2.08099 2.11560 2.07834 2.08673 2.11810 2.07934 2.08054 2.12329 2.10132 2.08612 2.09574 2.10067 2.08726 2.09525 2.09100 2.09619 2.09599 -0.96157 3.11899 1.21049 -1.02825 -2.34413 1.17923 -0.13665 2.98915 1.67327 -1.01588 -2.32655 3.07689 1.76622 1.26090 -0.04977 1.55543 -1.64769 2.36195 -0.09431 0.11916 -2.32348 2.37984 -0.08619 0.14271 -2.31476 -2.65670 -0.02445 -0.04558 2.58667 0.60407 2.70775 -1.48979 -0.56423 1.53944 -2.65810 3.09135 -1.08816 0.99749 -2.84425 -0.74784 1.35508 -1.63311 0.46330 2.56622 0.99835 3.09476 -1.08550 -2.64683 -0.03044 -0.03644 2.57996 2.69699 -1.49733 0.59034 1.53236 -2.66197 -0.57430 -1.09090 0.99796 3.08563 -0.73249 1.36675 -2.83111 0.47063 2.56986 -1.62800 3.10130 -1.08265 1.00268 3.06740 -0.08028 -0.01141 3.12410 -3.06364 0.08405 0.01531 -3.12018 0.00105 3.14057 -3.13435 0.00518 -0.00888 3.13586 3.12646 -0.01198 0.00516 -3.13976 -3.13435 0.00392 -0.00119 -3.13946 3.13724 -0.00103 0.00006 0.00007 0.00003 0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00000 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00001 -0.00004 0.00004 0.00004 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00006 -0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00028 0.00014 0.00004 -0.00001 -0.00013 0.00011 -0.00010 -0.00006 0.00000 0.00003 0.00002 0.00006 0.00004 0.00006 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00004 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 0.00021 -0.00006 -0.00011 0.00008 -0.00004 -0.00008 0.00043 0.00016 0.00002 0.00018 0.00010 -0.00012 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0.00001 0.00000 0.00006 0.00001 0.00002 -0.00009 0.00002 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00003 0.00000 -0.00009 0.00003 0.00020 -0.00017 0.00000 -0.00002 0.00006 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00029 0.00027 0.00022 0.00081 0.00082 0.00080 0.00082 0.00072 0.00073 0.00007 0.00026 0.00013 0.00032 0.00018 0.00037 -0.00230 -0.00168 0.00003 -0.00017 -0.00026 0.00022 0.00009 -0.00008 -0.00004 -0.00007 -0.00032 0.00028 -0.00046 0.00015 0.00019 0.00018 0.00020 0.00024 0.00023 0.00025 0.00041 0.00040 0.00042 0.00044 0.00037 0.00036 0.00038 0.00032 0.00031 0.00024 0.00018 0.00017 -0.00019 -0.00013 -0.00032 -0.00026 0.00029 0.00031 0.00030 0.00031 0.00033 0.00032 0.00050 0.00052 0.00051 0.00040 0.00041 0.00049 0.00040 0.00041 0.00049 0.00028 0.00029 0.00037 0.00029 0.00020 -0.00035 -0.00043 -0.00027 -0.00030 0.00037 0.00034 -0.00002 0.00010 0.00006 0.00019 -0.00003 -0.00016 0.00000 -0.00013 0.00036 0.00006 0.00023 -0.00006 -0.00033 -0.00004 -0.00020 0.00010 0.00029 0.00005 0.00009 0.00001 -0.00010 -0.00002 0.00010 0.00000 0.00003 0.00007 -0.00001 0.00001 0.00010 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00004 -0.00001 -0.00004 -0.00003 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00021 -0.00003 -0.00011 0.00005 -0.00013 0.00000 0.00008 0.00014 -0.00001 0.00007 -0.00008 -0.00011 0.00007 0.00006 -0.00012 0.00006 -0.00004 -0.00002 0.00002 -0.00006 0.00007 -0.00021 -0.00003 -0.00009 0.00008 0.00015 -0.00018 -0.00004 -0.00010 0.00010 0.00012 -0.00002 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00006 0.00000 0.00006 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00004 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00016 -0.00016 0.00000 -0.00002 0.00000 0.00003 0.00001 -0.00006 0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00021 0.00008 0.00010 -0.00007 -0.00015 0.00022 0.00013 0.00011 0.00002 -0.00026 -0.00030 -0.00038 -0.00041 -0.00039 -0.00042 -0.00284 -0.00276 -0.00008 -0.00012 0.00021 0.00028 0.00007 0.00004 0.00018 0.00025 -0.00039 -0.00006 -0.00038 -0.00005 0.00015 0.00012 0.00013 0.00015 0.00012 0.00013 0.00019 0.00016 0.00018 -0.00008 -0.00016 -0.00010 -0.00007 -0.00015 -0.00009 -0.00005 -0.00013 -0.00007 -0.00024 0.00004 -0.00018 0.00011 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00003 0.00000 0.00019 0.00016 0.00018 0.00015 0.00012 0.00014 0.00020 0.00017 0.00019 -0.00009 -0.00044 -0.00017 -0.00052 0.00008 0.00014 0.00017 0.00023 0.00012 -0.00004 0.00048 0.00031 -0.00012 -0.00004 -0.00018 -0.00010 -0.00008 -0.00005 0.00009 0.00012 0.00007 0.00005 -0.00001 -0.00003 3.90301 3.38448 3.34200 3.33375 2.68322 2.88628 2.87009 2.88004 2.85915 2.88247 2.87862 2.88329 2.88756 2.87702 2.88383 2.07063 2.07137 2.07405 2.07058 2.08439 2.08998 2.08770 2.08950 2.08488 2.08657 2.09021 2.08736 2.08393 2.08644 2.08648 2.08980 2.67073 2.66998 2.67050 2.06790 2.66916 2.06731 2.67318 2.07056 2.67482 2.07085 2.07025 2.03376 2.02631 2.00683 1.75103 1.74242 1.86558 2.12643 2.19146 2.17325 2.18789 2.15398 1.97032 2.08799 2.08145 2.06884 2.01267 1.97139 2.08862 2.08461 2.06064 2.01679 2.04121 1.99198 2.05224 2.09611 2.02349 2.04675 1.99778 2.03874 2.10228 2.02329 1.93721 1.92396 1.92608 1.89767 1.88876 1.88899 1.90934 1.94845 1.93134 1.89377 1.89238 1.88730 1.92553 1.92536 1.93395 1.89114 1.90091 1.88588 1.94918 1.93172 1.91090 1.88373 1.89441 1.89258 2.08507 2.08084 2.11560 2.07831 2.08673 2.11812 2.07935 2.08048 2.12334 2.10133 2.08612 2.09573 2.10065 2.08728 2.09524 2.09102 2.09617 2.09599 -0.96136 3.11907 1.21059 -1.02831 -2.34428 1.17945 -0.13652 2.98926 1.67329 -1.01615 -2.32685 3.07651 1.76581 1.26051 -0.05019 1.55259 -1.65044 2.36186 -0.09443 0.11937 -2.32320 2.37991 -0.08615 0.14289 -2.31450 -2.65710 -0.02451 -0.04596 2.58663 0.60422 2.70787 -1.48966 -0.56408 1.53957 -2.65796 3.09154 -1.08799 0.99766 -2.84433 -0.74800 1.35498 -1.63317 0.46316 2.56614 0.99830 3.09463 -1.08557 -2.64707 -0.03039 -0.03661 2.58006 2.69697 -1.49736 0.59034 1.53235 -2.66197 -0.57427 -1.09094 0.99793 3.08563 -0.73230 1.36690 -2.83094 0.47078 2.56998 -1.62786 3.10150 -1.08248 1.00286 3.06731 -0.08072 -0.01158 3.12358 -3.06356 0.08419 0.01548 -3.11996 0.00117 3.14053 -3.13387 0.00549 -0.00900 3.13582 3.12628 -0.01208 0.00508 -3.13981 -3.13426 0.00403 -0.00112 -3.13942 3.13723 -0.00107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000014 0.007826 0.001663 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.359293e-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 1 2 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 2 3 4 5 14 6 8 7 9 8 10 11 9 12 13 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 15 16 17 36 18 37 19 38 19 39 40 2.0652 1.791 1.7685 1.7641 1.42 1.5274 1.5187 1.5241 1.513 1.5253 1.5233 1.5258 1.528 1.5225 1.526 1.0957 1.0961 1.0975 1.0957 1.103 1.106 1.1048 1.1057 1.1033 1.1042 1.1061 1.1046 1.1028 1.1041 1.1041 1.1059 1.4133 1.4129 1.4132 1.0943 1.4125 1.094 1.4146 1.0957 1.4155 1.0959 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 2 2 2 4 4 8 8 10 5 5 9 9 12 4 4 6 6 20 5 5 7 7 22 6 6 6 24 24 25 6 6 6 27 27 28 7 7 7 30 30 31 7 7 7 33 33 34 3 3 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 2 2 2 2 2 2 3 4 4 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 5 4 5 5 14 6 8 7 9 10 11 10 11 11 12 13 12 13 13 20 21 20 21 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 15 16 16 17 36 36 18 37 37 19 38 38 19 39 39 18 40 40 116.514 116.1004 114.9894 100.3235 99.8403 106.89 121.831 125.5535 124.5182 125.353 123.4185 112.8977 119.6293 119.2551 118.5426 115.3143 112.9549 119.6702 119.4386 118.0691 115.5497 116.965 114.1337 117.5895 120.0941 115.9291 117.2805 114.4664 116.8168 120.4458 115.9187 110.9954 110.2359 110.3553 108.7285 108.2173 108.2309 109.3962 111.6399 110.6572 108.5083 108.4251 108.131 110.3252 110.3138 110.8079 108.3548 108.9154 108.0519 111.6823 110.6808 109.4848 107.9292 108.541 108.4362 119.4564 119.232 121.2152 119.0799 119.5611 121.3581 119.1376 119.2061 121.6554 120.397 119.5258 120.0771 120.3595 119.591 120.0492 119.8057 120.1028 120.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 2 2 2 2 2 2 2 2 10 10 11 11 4 4 4 8 8 8 11 11 11 4 4 4 8 8 8 10 10 10 12 12 13 13 5 5 5 9 9 9 13 13 13 5 5 5 9 9 9 12 12 12 3 3 16 16 3 3 15 15 14 14 36 36 14 14 37 37 15 15 38 38 16 16 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 14 14 6 6 8 8 7 7 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 14 14 14 6 8 6 8 6 8 7 9 7 9 7 9 15 16 10 11 20 21 12 13 22 23 20 21 20 21 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 22 23 22 23 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 17 36 17 36 18 37 18 37 19 38 19 38 19 39 19 39 18 40 18 40 17 40 17 -55.0941 178.7049 69.356 -58.9142 -134.3086 67.5648 -7.8296 171.2657 95.8713 -58.2059 -133.3015 176.2928 101.1971 72.244 -2.8516 89.1198 -94.4055 135.3295 -5.4036 6.8276 -133.1257 136.355 -4.9382 8.1766 -132.6257 -152.2179 -1.401 -2.6113 148.2055 34.6107 155.1425 -85.3588 -32.3281 88.2036 -152.2977 177.1214 -62.3469 57.1518 -162.9637 -42.8483 77.6401 -93.5701 26.5453 147.0337 57.2015 177.3169 -62.1947 -151.6521 -1.7438 -2.0876 147.8207 154.5263 -85.7907 33.8238 87.7975 -152.5195 -32.905 -62.5042 57.1788 176.7933 -41.9684 78.3087 -162.2107 26.9649 147.242 -93.2775 177.6915 -62.0314 57.4491 175.7491 -4.5995 -0.6537 178.9977 -175.5334 4.8159 0.8772 -178.7734 0.06 179.9415 -179.5849 0.2966 -0.5089 179.6716 179.1329 -0.6867 0.2956 -179.8947 -179.5852 0.2245 -0.0683 -179.878 179.7504 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 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6.677766 7.397623 7.542650 8.801562 8.922811 9.485619 3.827164 2.594509 4.056373 5.868512 0.000000 5.692489 5.025916 5.585793 3.457853 6.283156 2.170044 6.826023 3.128950 6.337649 1.105980 2.862727 8.336877 6.310103 6.942781 7.420003 7.990334 8.823528 9.304685 9.677819 3.924428 3.229552 5.491903 7.178445 1.795336 0.000000 4.444607 4.276281 5.315299 3.012638 5.557562 2.170649 5.897660 3.510394 5.803445 1.104769 2.824689 7.351270 5.122656 6.604282 7.002998 7.703644 8.397934 8.987294 9.297344 4.399486 3.849894 5.095167 6.799306 1.788595 1.791148 0.000000 4.846498 4.389530 4.290318 3.537041 6.020317 2.161282 7.033667 3.151340 6.599130 2.810974 1.105725 8.401694 6.879823 5.377403 5.477480 6.623430 6.798362 7.745069 7.824806 3.252911 3.931498 6.092015 7.358252 3.829599 2.650672 3.139100 0.000000 3.674186 3.040218 2.607265 2.835809 4.685771 2.187855 5.905251 2.733451 5.515261 3.527884 1.103275 7.132393 6.045665 3.597425 3.725262 4.884082 5.081927 5.977751 6.064086 2.480857 3.792209 5.269428 6.200336 4.353085 3.850476 3.846651 1.792861 0.000000 3.269142 3.440708 3.851872 3.061684 5.177611 2.176188 6.065141 3.489560 6.007596 2.867740 1.104168 7.346358 5.762594 4.849330 4.831819 6.180004 6.168532 7.267025 7.266803 3.757234 4.416430 5.667264 6.899413 3.852053 3.274086 2.672509 1.792647 1.787341 0.000000 5.658950 5.021168 6.141841 5.772137 3.453800 7.272456 2.170530 6.852572 3.131071 7.814704 8.165640 1.106096 2.869011 6.442736 7.452423 6.153511 8.128256 6.966932 7.916233 7.201027 6.962594 3.917587 3.235863 7.354656 8.872843 7.885873 9.203132 8.041079 8.179706 0.000000 4.422126 4.282905 5.411340 5.472680 3.013424 6.902891 2.169253 6.718462 3.514100 7.601577 7.498273 1.104591 2.827943 5.500725 6.264068 5.378985 6.856611 6.067231 6.773503 6.967322 7.103415 4.394827 3.862800 7.383898 8.682214 7.528953 8.591235 7.284849 7.352222 1.792498 0.000000 5.161724 4.308696 4.992624 5.404681 2.630876 6.911307 2.174127 6.340199 2.762843 7.777116 7.599607 1.102772 3.522718 5.015291 6.053922 4.514609 6.589471 5.222837 6.230237 6.422213 6.614284 3.829460 2.611380 7.492993 8.789571 7.955500 8.645410 7.244470 7.707160 1.797326 1.786382 0.000000 3.604688 3.017907 4.704282 2.822440 2.830782 4.013153 2.189267 4.152953 2.728137 4.154012 5.085655 3.530844 1.104106 5.712466 6.573457 6.227952 7.759220 7.472082 8.160668 4.929357 4.316681 2.458901 3.786752 3.726192 5.242175 4.094988 6.021872 5.395641 5.019185 3.858509 3.848736 4.352045 0.000000 3.220622 3.444590 5.155903 4.042662 3.065497 5.236891 2.176697 5.509974 3.488590 5.534942 5.958284 2.870751 1.104119 5.805626 6.467750 6.261869 7.464013 7.290034 7.838811 6.104414 5.877566 3.740380 4.419509 5.312914 6.639974 5.245081 6.992764 6.120418 5.647632 3.279749 2.676442 3.852054 1.785689 0.000000 4.790839 4.376676 5.983577 4.507554 3.533927 5.787483 2.162785 5.757681 3.146090 5.888014 6.847501 2.818343 1.105883 6.761120 7.674257 6.992109 8.690700 8.100498 8.887498 6.458067 5.794889 3.225909 3.927507 5.334796 6.957211 5.793134 7.806159 7.074703 6.743718 2.662579 3.147697 3.835927 1.794032 1.792861 0.000000 3.515148 3.595681 2.668082 4.755781 4.787022 4.937341 6.133243 5.136289 6.129179 6.315581 4.037567 6.802145 6.663619 2.172759 1.094307 3.446354 2.191817 3.927347 3.453054 4.595445 6.202148 6.443070 6.603671 7.007548 6.850431 6.389574 4.753217 3.104158 4.016368 7.888556 6.650705 6.658446 6.505790 6.440297 7.761509 0.000000 5.150252 3.665940 2.656936 4.742057 3.095143 5.803157 4.380210 4.897166 3.749077 7.183959 6.017875 4.664601 5.713398 2.168269 3.443576 1.093977 3.926156 2.194024 3.454594 4.288985 5.438898 4.441864 3.466049 7.268153 7.893787 7.672614 6.851576 5.210796 6.496013 5.572078 5.101682 3.955869 5.869367 6.064246 6.521735 4.333491 0.000000 5.491577 5.690402 4.615804 7.080525 6.384913 7.416770 7.672885 7.425296 7.758437 8.823922 6.537750 7.912147 8.445446 3.429215 2.173424 3.928195 1.095698 3.442528 2.180634 6.739990 8.434817 8.313320 7.988324 9.470989 9.357304 8.894633 7.171185 5.557663 6.501986 9.012004 7.631782 7.522629 8.528571 8.144077 9.490189 2.522687 5.021782 0.000000 6.670895 5.742783 4.612865 7.076977 5.242722 8.025131 6.365739 7.264002 6.058421 9.471724 7.922699 6.177935 7.726658 3.429388 3.929078 2.173627 3.442349 1.095852 2.181260 6.534900 7.891079 6.881422 5.674210 9.671320 10.152068 9.865845 8.711288 6.963503 8.276733 7.078784 6.336736 5.285692 8.062051 7.861347 8.514448 5.023175 2.527857 4.349475 0.000000 6.803054 6.514141 5.329169 7.992591 6.563569 8.661985 7.769359 8.265782 7.731725 10.138297 8.123375 7.654884 8.889294 3.911401 3.445595 3.445221 2.180773 2.181446 1.095531 7.497463 9.112351 8.487780 7.623502 10.579275 10.753050 10.362989 8.836167 7.094129 8.275819 8.671999 7.500969 6.959271 9.171132 8.749026 9.810116 4.360256 4.362623 2.513179 2.513486 0.000000 0.3852041 0.2515387 0.1914469 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= 241 241 241 241 241 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 66163 LenC2= 12088 LenP2D= 36732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.76D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 240 240 240 240 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1468.41698620094 -1468.54269870537 -0.125712504431 -1468.84378824329 -0.301089537917 -1468.84141744463 0.002370798657 -1468.87367299285 -0.032255548214 -1468.87731322394 -0.003640231092 -1468.87740501614 -0.000091792203 -1468.87742888925 -0.000023873110 -1468.87747224391 -0.000043354656 -1468.87747272276 -0.000000478855 -1468.87747308671 -0.000000363951 -1468.87747348868 -0.000000401963 -1468.87747350628 -0.000000017601 -1468.87747350692 -0.000000000645 -1468.87747350738 -0.000000000460 -1468.87747350733 0.000000000050 -1468.87747350740 -0.000000000068 -1468.87747351 17 1.464096681103e+03 -7.118030485208e+03 2.353533025862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.69770952e-01 2.74093549e-01 9.50107581e-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 16 15 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020587273 -0.005105328 -0.074035116 0.039191105 0.018072054 0.030201252 -0.003523990 -0.011560222 0.021454744 0.000990645 0.005689703 0.003141718 0.000873038 -0.002214597 0.002971161 0.004629501 -0.001331668 0.007333900 0.001969007 0.004298530 0.007302077 0.011553967 -0.002178132 0.008622677 -0.002057994 0.009578935 0.010490585 0.006802257 0.005110866 -0.003506529 -0.013149396 -0.006854857 -0.002613347 -0.009511117 0.002342753 0.001794314 0.008066136 -0.006253302 -0.010214797 -0.006375743 -0.008910048 0.009438310 0.000928909 -0.000392480 -0.000979554 0.001799079 0.002820140 0.002080387 -0.006179219 -0.007398789 -0.006019364 -0.006195971 0.007467586 0.004466109 -0.010208473 -0.000502357 -0.000012782 -0.007198039 -0.001626321 -0.005720414 0.004888334 0.001490618 -0.002404823 0.003029612 -0.005302552 -0.008119072 -0.004047810 0.002846200 -0.000120817 -0.000137416 0.003038194 0.002649730 0.002194804 -0.005736247 0.002100521 -0.001756025 -0.001602729 -0.003755032 0.005757522 -0.003035456 0.001302339 -0.000009179 0.002778513 0.001606722 0.000727706 0.001137544 -0.002877704 0.004132817 0.005374828 0.000165309 0.000168564 -0.000265552 -0.004277971 -0.000202012 -0.001937895 0.003195692 -0.000062974 -0.004083584 0.002728985 -0.002352373 -0.000141435 -0.000865704 0.000073000 0.006389053 0.001989007 0.003257130 -0.002235771 -0.001204148 0.002721765 0.000812484 0.000982042 -0.002339727 -0.003080515 -0.002031982 -0.002511907 0.002904184 0.002430516 -0.005348261 -0.000402347 0.000311057 0.074035116 0.009904670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1468.90131907131 -1468.90148582352 -0.000166752208 -1468.90148394950 0.000001874021 -1468.90148675337 -0.000002803873 -1468.90115009431 0.000336659057 -1468.90115089891 -0.000000804596 -1468.90115084886 0.000000050049 -1468.90115110896 -0.000000260103 -1468.90115112809 -0.000000019129 -1468.90115113002 -0.000000001926 -1468.90115113026 -0.000000000238 -1468.90115113027 -0.000000000008 -1468.90115113 12 1.463008319520e+03 -7.025744157837e+03 2.308140030119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.042176 -76.478962 -18.784440 -14.022531 -14.017882 -9.963388 -9.960166 -9.958738 -9.939701 -9.937841 -9.904414 -9.903866 -9.901747 -9.901697 -9.901444 -9.894428 -9.890610 -9.889442 -9.888682 -7.642930 -6.448903 -5.669473 -5.655848 -5.654933 -4.665826 -4.664783 -4.664308 -0.944997 -0.893757 -0.883380 -0.768275 -0.720569 -0.686814 -0.675308 -0.672652 -0.657457 -0.631938 -0.628064 -0.601710 -0.596479 -0.552946 -0.546052 -0.528150 -0.510606 -0.485093 -0.454925 -0.446449 -0.440010 -0.425998 -0.422506 -0.408423 -0.398800 -0.394776 -0.391932 -0.387320 -0.377783 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1.44631 0.50230 2.28049 -0.25456 0.53097 0.11932 -0.04199 0.18958 0.81115 -2.05745 -0.46704 -0.04593 -0.00781 -0.04462 -0.00607 0.00977 -0.00265 -0.00708 -0.01228 -0.08890 0.00148 0.00142 0.13821 -0.00202 0.00064 -0.00680 -0.00373 -0.00346 -0.00309 0.00008 -0.00655 -0.00133 -0.04578 0.00391 0.00019 -0.02959 0.00021 -0.00248 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74112 1.22725 0.97860 1.00918 1.07768 0.91409 1.80388 1.80530 1.78432 0.21095 0.21082 0.21396 0.75552 0.77223 0.50919 0.88047 0.92714 0.38744 0.74233 1.22717 0.95606 1.02477 1.01255 0.54621 1.82750 1.82870 1.83065 0.16667 0.16621 0.16341 0.52273 0.54071 0.59138 0.41245 0.36562 0.36097 1.13239 0.85935 0.93627 0.94718 1.00505 1.22030 1.18512 0.27675 0.49859 0.47350 1.15978 0.83038 0.84805 0.94152 0.96832 1.00718 0.94175 0.27295 0.28798 0.20248 1.15978 0.83036 0.85104 0.93621 1.08883 0.86917 0.95978 0.39110 0.12159 0.21875 1.17446 0.81404 0.75775 0.41768 0.87915 0.77879 0.87113 -0.03753 -0.04946 0.00854 1.17446 0.81405 0.75774 0.41741 0.87398 0.77963 0.87564 -0.04197 -0.01201 -0.02142 1.17435 0.81422 0.75226 0.63205 0.94972 0.83800 0.83845 0.26304 0.15298 0.08304 1.17434 0.81423 0.75094 0.62974 0.89234 0.85088 0.88580 0.21627 0.16771 0.11971 1.17423 0.81429 0.72772 0.70493 0.86291 0.93027 0.92609 0.13519 0.22285 0.22252 1.17421 0.81429 0.72424 0.71187 0.91581 0.87694 0.93362 0.18538 0.15865 0.21988 1.17423 0.81429 0.72790 0.70360 0.89735 0.88531 0.93736 0.17392 0.16085 0.24345 1.17421 0.81429 0.72442 0.70925 0.89167 0.93298 0.90023 0.18436 0.20384 0.17939 1.17448 0.81405 0.77327 0.31815 0.73761 0.89137 0.88923 -0.05704 0.02981 0.03298 1.17439 0.81409 0.75594 0.53060 0.92094 0.84639 0.84676 0.07198 0.19690 0.19714 1.17439 0.81408 0.75654 0.52952 0.92344 0.84735 0.84346 0.05243 0.18581 0.19804 1.17443 0.81417 0.75740 0.51316 0.91406 0.84503 0.84267 0.00940 0.16466 0.15787 1.17442 0.81417 0.75671 0.51480 0.91295 0.84501 0.84452 0.00053 0.16554 0.17138 1.17442 0.81420 0.75515 0.52815 0.93658 0.83414 0.83330 0.14899 0.10878 0.11204 0.50786 0.21431 0.51412 0.24945 0.50948 0.23120 0.51377 0.24771 0.50951 0.26229 0.50771 0.28087 0.50839 0.26016 0.50829 0.27587 0.50749 0.24463 0.50595 0.25122 0.50781 0.28527 0.50825 0.25881 0.50905 0.25757 0.50751 0.24706 0.50578 0.24878 0.50847 0.27704 0.51105 0.23667 0.51167 0.24630 0.51570 0.25779 0.51593 0.25970 0.51590 0.25721 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 S P O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.209143 0.713899 -0.534527 -0.460397 -0.426602 0.385442 0.382492 -0.498111 -0.501950 -0.721011 -0.714896 -0.718251 -0.714639 0.396081 -0.355138 -0.325060 -0.192858 -0.200041 -0.245739 0.277831 0.236440 0.259328 0.238518 0.228204 0.211425 0.231454 0.215839 0.247883 0.242828 0.206922 0.232939 0.233380 0.245439 0.245444 0.214490 0.252280 0.242037 0.226512 0.224368 0.226886 0.00000 9.44495222e-01 3.09367635e-01 1.04127756e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4007 0.7863 2.6467 3.6587 -116.0245 -117.1703 -133.1616 -1.3157 0.4146 4.3472 6.0943 4.9485 -11.0428 -1.3157 0.4146 4.3472 1.9016 25.7839 52.0743 25.3255 -19.5785 22.7615 14.1818 14.6566 -0.7132 -14.1945 -4120.5628 -2750.7423 -1219.4722 -79.3432 318.8433 -106.3026 59.5098 366.1276 69.1922 -1184.9345 -939.2449 -671.7110 75.8043 138.3439 -62.8899 0 -1468.9011511 8.855E-9 1.954E-5 4.530968,3.6790943,-8.2100623,-0.9782002,0.3082523,3.2320011 C01 [X(C14H21N2O1P1S1)] 0.9444952 0.3093676 1.0412776 @ -0.000004215 -0.000009192 -0.000055925 0.000032232 0.000002050 -0.000006856 -0.000051605 -0.000033311 0.000039167 0.000009173 -0.000005019 -0.000000990 0.000006533 0.000005142 0.000000007 0.000023280 0.000001468 0.000000843 -0.000008786 0.000027788 -0.000034341 0.000020771 0.000007896 0.000064155 0.000007999 0.000025161 0.000036515 0.000009973 0.000024675 -0.000004564 -0.000007571 -0.000011340 0.000013916 -0.000023905 -0.000011409 -0.000020821 0.000019311 -0.000005478 -0.000018347 0.000021818 -0.000016866 -0.000007542 0.000006387 -0.000056330 -0.000014893 -0.000041507 0.000023109 0.000054114 0.000005521 -0.000034776 0.000014245 0.000001492 -0.000018630 -0.000008335 0.000014132 0.000035200 -0.000001873 -0.000008615 0.000012510 -0.000012203 -0.000004982 0.000012694 0.000000686 -0.000017104 -0.000002584 -0.000021742 -0.000013171 -0.000003188 -0.000015379 -0.000001624 0.000007346 0.000011199 0.000000581 0.000012926 0.000019376 0.000009427 -0.000001398 0.000016238 0.000004825 0.000007882 0.000019661 0.000020250 -0.000004010 0.000025900 0.000015067 -0.000005050 0.000016826 -0.000012836 -0.000003985 -0.000018821 -0.000003563 -0.000003983 -0.000015286 -0.000005297 0.000003245 -0.000018556 -0.000011744 0.000001654 -0.000002973 -0.000005584 -0.000006071 -0.000008197 -0.000012156 -0.000007982 -0.000011700 -0.000000419 0.000051852 0.000000627 0.000002527 0.000008815 -0.000029713 0.000008810 -0.000010875 0.000009947 -0.000006335 -0.000008597 -0.000009510 0.000000907 -0.000011338 -0.000004855 275.2013609999998 AuxInfo=1/0/N:10,11,12,13,19,17,18,15,16,8,9,14,6,7,4,5,3,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,18.4,19.1/rA:40S1P4ONNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s5;s4s6;s5s7;s6;s6;s7;s7;s3;s14;s14;s15;s16;s17s18;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000246480 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H21N2OPS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.2013609999998 0 1 AuxInfo=1/0/N:10,11,12,13,19,17,18,15,16,8,9,14,6,7,4,5,3,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,18.4,19.1/rA:40S1P4ONNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s5;s4s6;s5s7;s6;s6;s7;s7;s3;s14;s14;s15;s16;s17s18;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15061.inp" -scrdir="/scratch/" chk=000246480-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 000246480 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 32 31 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000436 0.000085 0.087360 0.027414 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.888716e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1785.6947173675 248 564 248 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.2013609999998 AuxInfo=1/0/N:10,11,12,13,19,17,18,15,16,8,9,14,6,7,4,5,3,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,18.4,19.1/rA:40S1P4ONNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s5;s4s6;s5s7;s6;s6;s7;s7;s3;s14;s14;s15;s16;s17s18;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.065231 0.000000 3.282541 1.790958 0.000000 3.256726 1.768465 2.733161 0.000000 3.233515 1.764135 2.720227 2.837686 0.000000 3.913349 2.932828 3.441380 1.527364 4.310846 0.000000 3.869961 2.923401 4.213227 3.620747 1.524054 5.122651 0.000000 4.556631 2.911691 3.000752 1.518731 3.836315 1.525299 4.773124 0.000000 4.514558 2.888130 3.742233 3.141536 1.512980 4.639132 1.527982 3.874923 0.000000 4.763558 4.101589 4.914496 2.542403 5.307449 1.523300 5.773886 2.630200 5.396576 0.000000 3.780801 3.314451 3.399199 2.639136 4.986149 1.525765 6.001087 2.622683 5.667302 2.576039 0.000000 4.733155 4.099450 5.156201 5.079068 2.539784 6.580204 1.522463 6.191265 2.634260 7.279400 7.340463 0.000000 3.724439 3.304282 4.956517 3.609860 2.637065 4.928288 1.526047 4.957855 2.618763 5.215245 5.878579 2.578916 0.000000 3.781962 2.811815 1.419951 4.103710 3.327371 4.809175 4.806459 4.398633 4.515038 6.284621 4.534147 5.384764 5.742009 0.000000 3.895704 3.623925 2.446908 4.947192 4.447038 5.381142 5.844981 5.290829 5.769816 6.829717 4.715114 6.357308 6.609136 1.413284 0.000000 4.823058 3.667921 2.443750 4.943508 3.497193 5.854783 4.871598 5.163572 4.468584 7.304407 5.794668 5.150439 6.086787 1.412870 2.462368 0.000000 5.016454 4.900925 3.732373 6.315141 5.452379 6.792317 6.782660 6.640362 6.774491 8.242691 6.090283 7.034067 7.662095 2.436357 1.413174 2.832511 0.000000 5.764300 4.934340 3.729929 6.312285 4.716118 7.170653 5.971556 6.538896 5.714905 8.637458 6.954269 5.975441 7.221214 2.436117 2.833227 1.412471 2.448494 0.000000 5.850719 5.447383 4.233879 6.900659 5.569929 7.576850 6.843377 7.178012 6.756895 9.053907 7.083872 6.870850 7.938802 2.815871 2.453792 2.453491 1.414584 1.415468 0.000000 4.783167 3.059037 2.479697 2.239725 3.973378 2.252837 5.157623 1.095737 4.178827 3.564547 2.786851 6.448768 5.597409 3.757539 4.652839 4.486255 5.938309 5.807778 6.429808 0.000000 5.439932 3.732545 3.923935 2.206668 4.307079 2.281393 5.018656 1.096140 3.945828 2.845071 3.566353 6.447973 5.163789 5.289897 6.288815 5.876855 7.604941 7.268717 8.033336 1.858099 0.000000 4.731261 3.033508 3.959033 2.635625 2.239630 4.021610 2.247773 3.227968 1.097546 4.593009 5.251389 3.561467 2.765970 4.993027 6.222280 5.136197 7.356039 6.469377 7.467134 3.748180 3.093165 0.000000 5.409480 3.712940 4.172667 4.031199 2.205198 5.476114 2.287375 4.497088 1.095721 6.303582 6.467815 2.857239 3.564526 4.742433 6.085368 4.371677 6.946934 5.518358 6.711942 4.620042 4.472931 1.859170 0.000000 5.190540 4.317651 5.276089 2.639926 5.191165 2.177412 5.437296 2.758960 4.985575 1.103018 3.522699 6.953163 4.822432 6.677766 7.397623 7.542650 8.801563 8.922811 9.485619 3.827165 2.594510 4.056373 5.868513 0.000000 5.692489 5.025917 5.585793 3.457854 6.283156 2.170044 6.826023 3.128950 6.337649 1.105980 2.862727 8.336877 6.310104 6.942781 7.420003 7.990334 8.823528 9.304685 9.677819 3.924429 3.229553 5.491904 7.178445 1.795336 0.000000 4.444606 4.276281 5.315298 3.012638 5.557562 2.170649 5.897660 3.510394 5.803444 1.104769 2.824689 7.351270 5.122655 6.604281 7.002997 7.703643 8.397933 8.987293 9.297343 4.399487 3.849894 5.095167 6.799306 1.788595 1.791148 0.000000 4.846498 4.389530 4.290318 3.537041 6.020316 2.161282 7.033667 3.151339 6.599129 2.810974 1.105725 8.401693 6.879822 5.377402 5.477479 6.623429 6.798362 7.745068 7.824805 3.252911 3.931498 6.092014 7.358251 3.829599 2.650672 3.139100 0.000000 3.674186 3.040218 2.607265 2.835809 4.685771 2.187855 5.905251 2.733451 5.515260 3.527883 1.103274 7.132393 6.045664 3.597425 3.725262 4.884082 5.081928 5.977751 6.064087 2.480857 3.792209 5.269428 6.200336 4.353085 3.850475 3.846650 1.792860 0.000000 3.269142 3.440709 3.851872 3.061684 5.177612 2.176188 6.065142 3.489560 6.007595 2.867739 1.104168 7.346357 5.762594 4.849330 4.831819 6.180003 6.168532 7.267025 7.266803 3.757234 4.416430 5.667264 6.899413 3.852053 3.274085 2.672508 1.792647 1.787341 0.000000 5.658951 5.021169 6.141840 5.772137 3.453801 7.272456 2.170530 6.852573 3.131071 7.814705 8.165640 1.106096 2.869011 6.442736 7.452423 6.153511 8.128257 6.966932 7.916233 7.201028 6.962595 3.917588 3.235863 7.354657 8.872844 7.885873 9.203132 8.041080 8.179707 0.000000 4.422126 4.282904 5.411340 5.472679 3.013424 6.902890 2.169252 6.718462 3.514100 7.601577 7.498273 1.104591 2.827943 5.500724 6.264068 5.378984 6.856611 6.067230 6.773503 6.967322 7.103414 4.394827 3.862799 7.383898 8.682214 7.528952 8.591234 7.284849 7.352222 1.792498 0.000000 5.161724 4.308696 4.992624 5.404681 2.630876 6.911307 2.174127 6.340199 2.762843 7.777116 7.599607 1.102771 3.522718 5.015291 6.053923 4.514610 6.589472 5.222838 6.230237 6.422214 6.614285 3.829460 2.611380 7.492993 8.789571 7.955500 8.645410 7.244471 7.707161 1.797326 1.786382 0.000000 3.604688 3.017907 4.704281 2.822440 2.830782 4.013152 2.189267 4.152953 2.728137 4.154012 5.085654 3.530844 1.104106 5.712466 6.573457 6.227952 7.759220 7.472082 8.160667 4.929357 4.316681 2.458901 3.786752 3.726192 5.242174 4.094987 6.021871 5.395640 5.019184 3.858509 3.848736 4.352045 0.000000 3.220623 3.444591 5.155903 4.042662 3.065497 5.236891 2.176697 5.509974 3.488590 5.534942 5.958284 2.870751 1.104119 5.805626 6.467750 6.261869 7.464014 7.290034 7.838811 6.104415 5.877566 3.740380 4.419509 5.312915 6.639974 5.245081 6.992764 6.120418 5.647633 3.279750 2.676442 3.852054 1.785689 0.000000 4.790839 4.376676 5.983576 4.507553 3.533927 5.787482 2.162785 5.757680 3.146090 5.888013 6.847500 2.818343 1.105883 6.761120 7.674257 6.992109 8.690701 8.100498 8.887498 6.458066 5.794888 3.225908 3.927507 5.334796 6.957211 5.793133 7.806159 7.074703 6.743718 2.662579 3.147697 3.835927 1.794032 1.792862 0.000000 3.515149 3.595681 2.668082 4.755781 4.787022 4.937342 6.133243 5.136289 6.129179 6.315581 4.037567 6.802145 6.663619 2.172758 1.094307 3.446353 2.191817 3.927347 3.453054 4.595445 6.202148 6.443070 6.603670 7.007548 6.850431 6.389573 4.753217 3.104159 4.016369 7.888556 6.650705 6.658447 6.505790 6.440298 7.761509 0.000000 5.150252 3.665940 2.656935 4.742057 3.095142 5.803156 4.380210 4.897166 3.749077 7.183958 6.017874 4.664601 5.713397 2.168269 3.443576 1.093977 3.926157 2.194024 3.454593 4.288984 5.438898 4.441863 3.466049 7.268152 7.893786 7.672613 6.851575 5.210796 6.496012 5.572078 5.101682 3.955870 5.869366 6.064246 6.521735 4.333490 0.000000 5.491577 5.690401 4.615804 7.080524 6.384913 7.416770 7.672885 7.425296 7.758437 8.823921 6.537749 7.912147 8.445445 3.429215 2.173424 3.928195 1.095697 3.442528 2.180635 6.739990 8.434817 8.313320 7.988324 9.470989 9.357304 8.894633 7.171185 5.557663 6.501985 9.012004 7.631782 7.522629 8.528570 8.144078 9.490189 2.522686 5.021782 0.000000 6.670895 5.742783 4.612866 7.076976 5.242722 8.025131 6.365740 7.264002 6.058421 9.471724 7.922698 6.177934 7.726658 3.429388 3.929079 2.173627 3.442350 1.095853 2.181260 6.534900 7.891079 6.881422 5.674209 9.671320 10.152068 9.865844 8.711287 6.963504 8.276733 7.078784 6.336736 5.285692 8.062051 7.861348 8.514448 5.023175 2.527857 4.349475 0.000000 6.803053 6.514140 5.329168 7.992590 6.563568 8.661985 7.769358 8.265781 7.731724 10.138296 8.123374 7.654882 8.889293 3.911401 3.445595 3.445221 2.180773 2.181445 1.095531 7.497462 9.112351 8.487779 7.623501 10.579275 10.753050 10.362988 8.836166 7.094130 8.275819 8.671998 7.500969 6.959271 9.171132 8.749025 9.810115 4.360255 4.362622 2.513179 2.513486 0.000000 C14H21N2OPS 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 0 275.2013609999998 AuxInfo=1/0/N:10,11,12,13,19,17,18,15,16,8,9,14,6,7,4,5,3,2,1/E:(1,2,3,4)(6,7)(8,9)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,18.4,19.1/rA:40S1P4ONNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s4;s5;s4s6;s5s7;s6;s6;s7;s7;s3;s14;s14;s15;s16;s17s18;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3852041 0.2515387 0.1914470 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= 66163 LenC2= 12088 LenP2D= 36732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.76D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 240 240 240 240 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1468.44233282110 -1468.52972734435 -0.087394523248 -1468.85179162511 -0.322064280763 -1468.85198656935 -0.000194944235 -1468.89663705431 -0.044650484959 -1468.90108769113 -0.004450636826 -1468.90134131683 -0.000253625694 -1468.90138976410 -0.000048447275 -1468.90139782182 -0.000008057721 -1468.90122541289 0.000172408933 -1468.90122600945 -0.000000596559 -1468.90122594132 0.000000068129 -1468.90122684756 -0.000000906243 -1468.90122690603 -0.000000058465 -1468.90122690932 -0.000000003289 -1468.90122690958 -0.000000000261 -1468.90122690963 -0.000000000056 -1468.90122690958 0.000000000049 -1468.90122691 18 1.463007932711e+03 -7.025743685466e+03 2.308139808478e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409907. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 3.59D+02 9.18D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.46D+02 1.90D+00. 120 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 6.19D-01 8.04D-02. 120 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 5.29D-04 2.92D-03. 73 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 8.15D-08 1.85D-05. 8 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 5.04D-12 1.68D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 1.11D-15 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 564 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.585 7.349 202.043 4.827 -18.020 186.428 393.517 15.241 328.085 12.625 -56.738 419.160 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3648.700S 2018-01-25T17:05:17.000+01:00 -88.04222 -76.47899 -18.78443 -14.02254 -14.01789 -9.96338 -9.96017 -9.95872 -9.93970 -9.93784 -9.90441 -9.90386 -9.90174 -9.90169 -9.90144 -9.89443 -9.89060 -9.88944 -9.88868 -7.64297 -6.44892 -5.66951 -5.65589 -5.65497 -4.66585 -4.66480 -4.66433 -0.94499 -0.89376 -0.88338 -0.76827 -0.72057 -0.68681 -0.67531 -0.67264 -0.65745 -0.63193 -0.62807 -0.60172 -0.59648 -0.55294 -0.54604 -0.52815 -0.51061 -0.48509 -0.45492 -0.44645 -0.44001 -0.42599 -0.42251 -0.40842 -0.39880 -0.39477 -0.39193 -0.38731 -0.37778 -0.37161 -0.36375 -0.35007 -0.34864 -0.34324 -0.34002 -0.33656 -0.31915 -0.31758 -0.31383 -0.30870 -0.30405 -0.30296 -0.29605 -0.28882 -0.27649 -0.24703 -0.23298 -0.22316 -0.21425 -0.20814 -0.19477 -0.19131 -0.05713 -0.03311 -0.02759 -0.01170 0.01053 0.02097 0.05828 0.06371 0.08603 0.08943 0.09139 0.09558 0.10377 0.10889 0.11128 0.11664 0.11918 0.12467 0.13292 0.13567 0.13717 0.14133 0.14638 0.14974 0.16061 0.16374 0.16762 0.17218 0.17596 0.17956 0.18334 0.18637 0.18919 0.20341 0.20735 0.20781 0.21513 0.22484 0.22741 0.22768 0.23081 0.25362 0.25579 0.26054 0.26459 0.27471 0.28125 0.28687 0.29672 0.29991 0.31755 0.31831 0.32913 0.33173 0.33991 0.34260 0.34907 0.36191 0.36375 0.36878 0.37025 0.37298 0.37854 0.38686 0.38969 0.39676 0.40356 0.41211 0.41632 0.41889 0.42207 0.43227 0.44999 0.45174 0.45466 0.46286 0.47137 0.48227 0.48580 0.48945 0.51276 0.52445 0.53741 0.54638 0.56983 0.59301 0.59729 0.61905 0.62348 0.62494 0.64165 0.65058 0.66603 0.67934 0.68990 0.70254 0.71684 0.73846 0.75495 0.76250 0.80716 0.82863 0.83771 0.86564 0.88792 0.90532 0.90914 0.92602 0.93182 0.94319 0.95611 0.97236 0.97556 0.99315 1.01335 1.04567 1.05278 1.05753 1.06471 1.07661 1.08829 1.09771 1.10320 1.12637 1.13545 1.15588 1.16829 1.18925 1.19802 1.21369 1.21790 1.22504 1.23742 1.26468 1.27908 1.29086 1.30200 1.31952 1.34214 1.46521 1.48894 1.76547 4.67982 4.74999 4.78051 5.16462 5.19059 5.23020 6.31631 7.33207 22.27697 22.42356 22.42652 22.52746 22.56202 22.58356 22.59547 22.63342 22.63919 22.64072 22.64396 22.64764 22.67395 22.77289 31.46453 31.52214 41.56032 166.69451 191.52299 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 S P O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.208716 0.713364 -0.534507 -0.460413 -0.426644 0.385446 0.382500 -0.498029 -0.501955 -0.720929 -0.714739 -0.718252 -0.714555 0.396387 -0.354990 -0.325305 -0.192851 -0.200014 -0.245740 0.277771 0.236444 0.259370 0.238501 0.228179 0.211419 0.231434 0.215788 0.247847 0.242766 0.206917 0.232934 0.233371 0.245426 0.245391 0.214469 0.252260 0.241958 0.226485 0.224328 0.226890 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 P O N N C C C C C C C C C C C C C C -0.208716 0.713364 -0.534507 -0.460413 -0.426644 0.385446 0.382500 0.016185 -0.004085 -0.049898 -0.008337 -0.045031 -0.009269 0.396387 -0.102730 -0.083347 0.033633 0.024313 -0.018851 0.00000 -7.45069632e-01 1.94806851e-01 -1.21607107e+00 2.45585267e+02 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