Gaussian 09 GINC-KIMIK2035 CBGUSER 000242562 EM64L-G09RevD.01 17-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 296.1928999999998 0 1 AuxInfo=1/0/N:15,21,14,17,18,19,22,23,8,13,16,7,10,12,20,9,11,5,6,1,2,3,4/E:(5,6)(7,8)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:41OOO1O1NNC3CC3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s8;s9s10;s5;s7s12;s9;s12s14;s10;s11;s5;s5;s6s16;s17s20;s1s18;s2s19;s8;s8;s13;s14;s15;s16;s17;s18;s18;s19;s19;s21;s22;s22;s23;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7852.inp" -scrdir="/scratch/" chk=000242562.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 000242562 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 14 14 15 16 16 17 17 18 18 18 19 19 19 20 21 22 22 23 23 22 40 23 41 6 6 12 18 19 20 8 9 13 10 24 25 11 14 11 16 17 13 15 26 15 27 28 20 29 21 30 22 31 32 23 33 34 21 35 36 37 38 39 1.4314 0.9771 1.4321 0.9788 1.2222 1.2221 1.4065 1.4869 1.4841 1.4734 1.5132 1.4286 1.3797 1.5102 1.1074 1.1076 1.4586 1.3924 1.438 1.3776 1.3906 1.4253 1.4201 1.0851 1.3937 1.0902 1.087 1.4152 1.0933 1.4014 1.0879 1.5406 1.1116 1.1206 1.5399 1.1152 1.1154 1.4008 1.0959 1.107 1.1028 1.109 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 23 12 12 18 3 3 4 8 8 9 7 7 7 10 10 24 7 7 11 8 8 11 9 9 10 5 5 13 7 7 12 9 9 15 12 12 14 10 10 20 11 11 21 5 5 5 22 22 31 5 5 5 23 23 33 6 6 16 17 17 20 1 1 1 18 18 36 2 2 2 19 19 38 1 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 40 41 18 19 19 4 20 20 9 13 13 10 24 25 24 25 25 11 14 14 11 16 16 10 17 17 13 15 15 12 26 26 15 27 27 14 28 28 20 29 29 21 30 30 22 31 32 31 32 32 23 33 34 33 34 34 16 21 21 20 35 35 18 36 37 36 37 37 19 38 39 38 39 39 110.9061 110.8374 120.0673 120.1361 113.84 124.3111 117.8156 117.8734 110.1439 128.2052 121.6504 102.9641 111.9061 111.8114 111.8969 111.8644 106.5265 108.6084 119.7014 131.6902 110.005 129.0647 120.9302 108.2786 131.1482 120.5732 120.2869 120.0093 119.5442 118.5756 120.4089 121.0122 119.4508 120.4202 120.129 121.0743 120.1245 118.7988 117.6357 122.4981 119.8662 118.7642 120.9529 120.2829 108.7145 111.807 110.738 110.9522 109.7642 104.8273 113.5755 109.2302 107.7193 110.1991 109.9272 105.8756 118.6818 119.3326 121.9856 120.111 120.3419 119.5471 109.286 102.9857 110.2324 112.1647 112.5226 109.2346 110.8758 102.6964 109.6804 112.2996 111.5906 109.3321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 40 41 41 41 18 18 19 19 12 12 12 19 19 19 12 12 12 18 18 18 3 3 4 4 9 9 9 13 13 13 8 8 13 13 8 8 9 9 7 7 24 24 25 25 7 7 14 14 7 7 11 11 8 8 16 16 8 8 11 11 9 9 10 10 5 5 15 15 5 5 13 13 9 9 27 27 10 10 29 29 11 11 30 30 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 6 6 16 16 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 23 23 23 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 8 8 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 10 10 11 11 11 11 14 14 14 14 11 11 11 11 16 16 16 16 17 17 17 17 13 13 13 13 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 21 18 36 37 19 38 39 13 15 13 15 22 31 32 22 31 32 23 33 34 23 33 34 16 21 16 21 10 24 25 10 24 25 11 14 11 14 12 26 12 26 11 16 11 16 11 16 10 17 10 17 15 27 15 27 9 17 9 17 20 29 20 29 21 30 21 30 7 26 7 26 14 28 14 28 12 28 12 28 6 21 6 21 20 35 20 35 1 36 37 1 36 37 1 36 37 2 38 39 2 38 39 2 38 39 17 35 17 35 68.8408 -171.7605 -55.3173 70.5519 -169.3018 -53.1357 163.3895 -21.224 12.2149 -172.3985 104.8289 -18.0041 -134.5055 -102.292 134.8749 18.3735 81.3773 -42.0729 -156.6299 -71.4814 165.0684 50.5114 179.9882 -0.0079 -0.0172 179.9867 0.0252 120.3596 -120.2231 -179.7192 -59.3849 60.0324 -0.0063 -179.9818 179.7578 -0.2176 -179.7444 -0.4091 0.5374 179.8727 -0.0356 179.9762 -120.3763 59.6356 120.1763 -59.8118 -0.0168 179.996 179.9547 -0.0325 0.0468 -179.9706 -179.9221 0.0606 0.0336 -179.9777 -179.9772 0.0116 179.9833 -0.0111 -0.0037 -179.9981 179.9782 -0.0318 -0.0076 179.9823 174.7169 -4.6143 -0.691 179.9778 -174.8796 4.5505 0.5413 179.9714 -0.2157 -179.6532 179.8016 0.3641 179.9961 -0.008 -0.0094 179.9866 -0.0038 179.9968 -179.9938 0.0068 165.2242 51.6704 -71.9731 -71.4291 175.017 51.3735 43.9599 -69.5939 166.7626 79.0675 -35.1784 -158.347 -158.0132 87.7409 -35.4277 -41.691 -155.9369 80.8946 -179.9921 0.0073 0.0119 -179.9887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 246 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 12224 LenP2D= 38754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.30D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00238 0.00383 0.00611 0.00701 0.00720 0.00887 0.01097 0.01272 0.01345 0.01512 0.01573 0.01641 0.01714 0.01777 0.01873 0.01944 0.01994 0.02020 0.02028 0.02075 0.02143 0.02148 0.02170 0.02187 0.02193 0.02418 0.03931 0.04475 0.04813 0.04886 0.05100 0.05262 0.05495 0.05741 0.05908 0.07105 0.08507 0.09289 0.09399 0.09496 0.09765 0.11630 0.11753 0.12932 0.12990 0.13814 0.14220 0.15731 0.15993 0.16000 0.16002 0.16009 0.16038 0.16108 0.16637 0.20495 0.21803 0.22266 0.22357 0.22459 0.22592 0.23183 0.23632 0.24213 0.24438 0.24700 0.24846 0.24996 0.25001 0.25044 0.25382 0.27171 0.28439 0.28879 0.30112 0.30481 0.31448 0.31938 0.32114 0.32475 0.32567 0.32851 0.32884 0.32906 0.33093 0.33344 0.33375 0.33503 0.34172 0.34395 0.34667 0.34801 0.35061 0.35106 0.35551 0.35862 0.36303 0.38278 0.39492 0.40545 0.40910 0.41336 0.41998 0.43203 0.43873 0.44714 0.44937 0.46303 0.46492 0.48533 0.48951 0.51276 0.51769 0.52295 0.69318 0.94428 RFO step: Lambda=-4.57429881D-08. 1 2 0.00065364 0.00000037 0.00000026 0.00000002 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 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 2.77578 1.87136 2.77879 1.87270 2.44974 2.45138 2.64878 2.78838 2.78188 2.78012 2.88305 2.70165 2.64244 2.88110 2.09289 2.09278 2.76389 2.67288 2.71322 2.63976 2.67882 2.71528 2.71827 2.06652 2.65308 2.07084 2.06558 2.68358 2.06615 2.65859 2.06904 2.92905 2.09166 2.08413 2.92478 2.09133 2.09299 2.67847 2.06563 2.08420 2.09678 2.08149 2.10125 1.91326 1.90674 2.12836 2.11729 2.03627 2.15482 2.06616 2.06220 1.91617 2.24529 2.12167 1.79545 1.95533 1.95446 1.95047 1.95019 1.86029 1.90196 2.07884 2.30238 1.91604 2.25570 2.11145 1.89515 2.29004 2.09800 2.11709 2.10803 2.05806 2.09259 2.08108 2.10940 2.09103 2.10965 2.08247 2.12413 2.09288 2.06610 2.05523 2.14788 2.08008 2.08231 2.10921 2.09166 1.97380 1.92068 1.89553 1.92692 1.89409 1.84805 1.99323 1.91623 1.88973 1.90538 1.90127 1.85270 2.07252 2.07584 2.13483 2.08456 2.12632 2.07231 1.93869 1.82511 1.94944 1.92173 1.93824 1.88666 1.96269 1.82560 1.93989 1.92597 1.90918 1.89836 1.21834 -2.99241 -0.95614 1.26849 -2.92436 -0.87868 3.00925 -0.13564 -0.07664 3.06166 1.55296 -0.61105 -2.62665 -1.64189 2.47729 0.46169 1.50173 -0.64472 -2.66020 -1.58698 2.54976 0.53428 3.14117 0.00023 0.00000 -3.14093 -0.00295 2.09444 -2.09958 -3.13478 -1.03738 1.05177 0.00312 -3.13701 3.13576 -0.00437 3.14000 0.01479 0.00919 -3.11602 0.00175 -3.13878 -2.09899 1.04366 2.10132 -1.03922 -0.00195 3.13926 3.13793 -0.00406 -0.00427 -3.13650 3.13919 0.00695 0.00001 -3.14124 3.14065 -0.00061 3.13976 -0.00150 -0.00068 3.14125 -3.13981 0.00141 0.00136 -3.14061 3.13304 -0.02520 -0.00535 3.11959 3.14155 -0.01291 -0.00323 3.12550 0.00805 -3.12087 3.14044 0.01152 -3.13966 0.00125 0.00161 -3.14067 -0.00081 3.14049 3.14115 -0.00073 2.99167 0.97834 -1.11073 -1.13094 3.13892 1.04986 0.88727 -1.12606 3.06806 1.16431 -0.86674 -2.95458 -2.96655 1.28558 -0.80226 -0.95057 -2.98162 1.21372 3.14040 -0.00091 -0.00051 3.14137 0.00003 -0.00001 0.00002 -0.00001 0.00006 0.00005 0.00001 0.00004 -0.00002 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 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-0.00003 -0.00006 -0.00012 -0.00011 -0.00016 -0.00022 -0.00021 0.00002 -0.00005 0.00011 0.00004 0.00012 0.00011 0.00001 0.00000 0.00007 0.00009 0.00013 0.00014 0.00012 0.00014 0.00002 -0.00002 0.00011 0.00007 -0.00002 -0.00011 -0.00012 -0.00021 -0.00006 -0.00002 -0.00007 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00008 0.00010 0.00004 0.00005 -0.00013 -0.00012 -0.00008 -0.00007 0.00015 0.00020 0.00010 0.00015 -0.00005 -0.00010 0.00004 -0.00001 0.00003 0.00002 0.00004 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00022 0.00009 0.00017 0.00011 -0.00002 0.00007 0.00038 0.00025 0.00033 -0.00104 -0.00101 -0.00098 -0.00091 -0.00087 -0.00084 -0.00089 -0.00086 -0.00083 -0.00003 -0.00003 -0.00002 -0.00001 0.00010 -0.00002 0.00008 -0.00002 0.00013 0.00012 0.00005 0.00018 -0.00006 -0.00010 0.00001 -0.00004 0.00004 0.00002 0.00000 -0.00001 0.00003 0.00003 -0.00003 0.00004 0.00000 -0.00006 0.00005 0.00000 -0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00009 -0.00003 -0.00001 -0.00006 0.00000 0.00001 0.00004 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00008 0.00006 -0.00006 -0.00003 0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00004 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00006 0.00006 0.00006 -0.00007 0.00001 -0.00002 -0.00005 0.00008 -0.00003 0.00000 0.00003 0.00001 -0.00006 0.00005 -0.00004 0.00004 0.00001 -0.00002 -0.00005 0.00007 -0.00025 -0.00002 -0.00007 0.00021 0.00002 0.00013 0.00006 0.00002 -0.00007 0.00011 -0.00012 -0.00002 -0.00001 -0.00005 0.00006 -0.00004 0.00010 -0.00006 0.00008 0.00006 -0.00006 -0.00010 0.00002 -0.00001 -0.00007 -0.00004 0.00009 0.00007 -0.00003 -0.00001 0.00078 0.00074 0.00073 0.00002 0.00004 0.00005 -0.00035 -0.00028 0.00070 0.00077 0.00022 0.00014 0.00004 -0.00079 -0.00086 -0.00096 -0.00090 -0.00111 -0.00106 0.00010 -0.00011 -0.00007 0.00000 0.00000 -0.00004 -0.00003 -0.00011 -0.00018 -0.00015 -0.00021 -0.00027 -0.00024 0.00008 -0.00005 0.00016 0.00003 0.00014 0.00014 0.00004 0.00004 0.00011 0.00014 0.00016 0.00019 0.00015 0.00018 0.00000 -0.00005 0.00015 0.00011 -0.00002 -0.00012 -0.00018 -0.00028 -0.00007 -0.00004 -0.00010 -0.00006 -0.00002 -0.00003 0.00002 0.00001 0.00011 0.00012 0.00006 0.00008 -0.00006 -0.00006 -0.00012 -0.00013 0.00008 0.00009 0.00014 0.00016 -0.00007 -0.00009 0.00003 0.00001 0.00003 0.00003 0.00004 0.00004 -0.00002 -0.00002 -0.00003 -0.00004 0.00022 0.00015 0.00022 0.00017 0.00010 0.00017 0.00045 0.00039 0.00045 -0.00109 -0.00105 -0.00105 -0.00094 -0.00089 -0.00089 -0.00096 -0.00091 -0.00092 -0.00003 -0.00003 -0.00003 -0.00002 2.77588 1.87134 2.77886 1.87268 2.44987 2.45150 2.64883 2.78856 2.78182 2.78002 2.88305 2.70161 2.64249 2.88112 2.09289 2.09277 2.76392 2.67292 2.71319 2.63980 2.67882 2.71522 2.71832 2.06652 2.65304 2.07083 2.06558 2.68359 2.06613 2.65858 2.06904 2.92895 2.09163 2.08412 2.92472 2.09133 2.09301 2.67851 2.06562 2.08421 2.09675 2.08149 2.10124 1.91334 1.90679 2.12830 2.11726 2.03631 2.15482 2.06618 2.06219 1.91618 2.24527 2.12169 1.79544 1.95531 1.95448 1.95043 1.95022 1.86031 1.90196 2.07886 2.30236 1.91604 2.25572 2.11143 1.89514 2.28999 2.09806 2.11715 2.10796 2.05808 2.09256 2.08102 2.10948 2.09099 2.10965 2.08250 2.12414 2.09283 2.06615 2.05519 2.14792 2.08008 2.08230 2.10916 2.09173 1.97355 1.92066 1.89546 1.92713 1.89411 1.84818 1.99329 1.91625 1.88966 1.90549 1.90115 1.85268 2.07251 2.07579 2.13488 2.08452 2.12642 2.07225 1.93877 1.82517 1.94938 1.92163 1.93826 1.88665 1.96262 1.82557 1.93997 1.92604 1.90914 1.89835 1.21912 -2.99167 -0.95541 1.26851 -2.92432 -0.87863 3.00891 -0.13591 -0.07594 3.06242 1.55317 -0.61091 -2.62661 -1.64267 2.47643 0.46073 1.50083 -0.64583 -2.66126 -1.58688 2.54965 0.53421 3.14116 0.00024 -0.00003 -3.14096 -0.00307 2.09426 -2.09973 -3.13499 -1.03766 1.05153 0.00319 -3.13706 3.13592 -0.00434 3.14014 0.01493 0.00923 -3.11598 0.00187 -3.13864 -2.09883 1.04385 2.10147 -1.03903 -0.00195 3.13921 3.13807 -0.00395 -0.00428 -3.13662 3.13901 0.00667 -0.00006 -3.14128 3.14055 -0.00067 3.13974 -0.00153 -0.00066 3.14126 -3.13970 0.00154 0.00142 -3.14053 3.13298 -0.02526 -0.00547 3.11947 -3.14156 -0.01282 -0.00309 3.12565 0.00798 -3.12095 3.14046 0.01153 -3.13963 0.00127 0.00165 -3.14063 -0.00083 3.14047 3.14112 -0.00077 2.99188 0.97849 -1.11051 -1.13077 3.13903 1.05003 0.88772 -1.12567 3.06851 1.16322 -0.86779 -2.95563 -2.96749 1.28469 -0.80315 -0.95153 -2.98254 1.21281 3.14037 -0.00094 -0.00053 3.14134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000010 0.004406 0.000654 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.479294e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 14 14 15 16 16 17 17 18 18 18 19 19 19 20 21 22 22 23 23 22 40 23 41 6 6 12 18 19 20 8 9 13 10 24 25 11 14 11 16 17 13 15 26 15 27 28 20 29 21 30 22 31 32 23 33 34 21 35 36 37 38 39 1.4689 0.9903 1.4705 0.991 1.2963 1.2972 1.4017 1.4755 1.4721 1.4712 1.5256 1.4297 1.3983 1.5246 1.1075 1.1075 1.4626 1.4144 1.4358 1.3969 1.4176 1.4369 1.4384 1.0936 1.4039 1.0958 1.0931 1.4201 1.0934 1.4069 1.0949 1.55 1.1069 1.1029 1.5477 1.1067 1.1076 1.4174 1.0931 1.1029 1.1096 1.1015 1.1119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 23 12 12 18 3 3 4 8 8 9 7 7 7 10 10 24 7 7 11 8 8 11 9 9 10 5 5 13 7 7 12 9 9 15 12 12 14 10 10 20 11 11 21 5 5 5 22 22 31 5 5 5 23 23 33 6 6 16 17 17 20 1 1 1 18 18 36 2 2 2 19 19 38 1 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 40 41 18 19 19 4 20 20 9 13 13 10 24 25 24 25 25 11 14 14 11 16 16 10 17 17 13 15 15 12 26 26 15 27 27 14 28 28 20 29 29 21 30 30 22 31 32 31 32 32 23 33 34 33 34 34 16 21 21 20 35 35 18 36 37 36 37 37 19 38 39 38 39 39 109.6217 109.248 121.9461 121.3119 116.6699 123.4622 118.3824 118.1554 109.7887 128.6459 121.563 102.8718 112.0321 111.9821 111.7539 111.7379 106.587 108.9745 119.1089 131.9165 109.7808 129.2421 120.9771 108.5839 131.2098 120.2063 121.3002 120.7811 117.9184 119.8965 119.2369 120.8598 119.8069 120.8743 119.3167 121.7036 119.9135 118.379 117.7559 123.0644 119.1797 119.3078 120.8489 119.8433 113.0905 110.047 108.6059 110.4044 108.5234 105.8855 114.2035 109.7919 108.2735 109.1701 108.9346 106.1517 118.7465 118.937 122.3165 119.4364 121.8293 118.7344 111.0785 104.5711 111.6946 110.1071 111.0528 108.0978 112.454 104.5994 111.1472 110.3501 109.3877 108.7681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 40 40 41 41 41 18 18 19 19 12 12 12 19 19 19 12 12 12 18 18 18 3 3 4 4 9 9 9 13 13 13 8 8 13 13 8 8 9 9 7 7 24 24 25 25 7 7 14 14 7 7 11 11 8 8 16 16 8 8 11 11 9 9 10 10 5 5 15 15 5 5 13 13 9 9 27 27 10 10 29 29 11 11 30 30 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 6 6 16 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 22 22 22 23 23 23 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 8 8 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 10 10 11 11 11 11 14 14 14 14 11 11 11 11 16 16 16 16 17 17 17 17 13 13 13 13 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 18 36 37 19 38 39 13 15 13 15 22 31 32 22 31 32 23 33 34 23 33 34 16 21 16 21 10 24 25 10 24 25 11 14 11 14 12 26 12 26 11 16 11 16 11 16 10 17 10 17 15 27 15 27 9 17 9 17 20 29 20 29 21 30 21 30 7 26 7 26 14 28 14 28 12 28 12 28 6 21 6 21 20 35 20 35 1 36 37 1 36 37 1 36 37 2 38 39 2 38 39 2 38 39 17 35 17 69.8059 -171.4524 -54.7826 72.6791 -167.5533 -50.3446 172.4174 -7.7714 -4.3912 175.42 88.9778 -35.0105 -150.4959 -94.0732 141.9385 26.4531 86.0425 -36.9397 -152.4184 -90.9272 146.0906 30.6119 179.9756 0.0135 0.0002 -179.962 -0.1693 120.0028 -120.2973 -179.6097 -59.4377 60.2623 0.1786 -179.7374 179.6657 -0.2503 179.9089 0.8473 0.5268 -178.5348 0.1005 -179.839 -120.2632 59.7974 120.3967 -59.5427 -0.1115 179.8663 179.7899 -0.2324 -0.2444 -179.7083 179.8623 0.3985 0.0006 -179.98 179.9459 -0.0348 179.8947 -0.086 -0.0388 179.9805 -179.8977 0.0809 0.0779 -179.9435 179.5099 -1.444 -0.3065 178.7396 -180.0027 -0.7397 -0.1853 179.0777 0.4615 -178.8124 179.9337 0.6598 -179.8894 0.0714 0.0921 -179.9471 -0.0465 179.9369 179.9747 -0.0419 171.4098 56.0548 -63.6399 -64.7979 179.847 60.1524 50.8365 -64.5185 175.7868 66.7102 -49.6605 -169.2849 -169.9709 73.6584 -45.966 -54.4637 -170.8344 69.5412 179.9317 -0.0522 -0.029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.1928999999998 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12.026137 2.284241 0.000000 3.802527 3.092987 10.693670 10.266315 0.000000 12.705258 11.754194 1.296348 1.297214 9.817346 0.000000 7.078651 5.853247 7.093237 6.525025 3.741500 6.126434 0.000000 8.562389 6.878872 6.242537 5.295191 5.106490 5.124349 1.525643 0.000000 7.044909 6.639018 6.473144 6.374906 4.264553 5.708378 1.429653 2.418338 0.000000 9.265464 8.089250 4.789659 4.163664 6.115029 3.754879 2.385028 1.524611 2.353529 0.000000 8.457091 7.951325 5.010937 5.017982 5.704241 4.268495 2.354324 2.422293 1.462590 1.435776 0.000000 4.700966 4.104865 9.300333 8.944786 1.401673 8.446595 2.454137 3.917679 2.862989 4.781573 4.304235 0.000000 6.066374 4.577612 8.491500 7.858721 2.474252 7.513546 1.398320 2.635801 2.468202 3.761350 3.685500 1.436866 0.000000 5.933531 6.332951 7.473887 7.645093 3.758508 6.860921 2.451927 3.751695 1.414430 3.746086 2.627508 2.482499 2.850012 0.000000 4.651102 5.166968 8.811845 8.812931 2.469306 8.123896 2.807961 4.318707 2.438414 4.737979 3.855446 1.438448 2.463570 1.403948 0.000000 10.645419 9.374399 3.655956 2.768112 7.501456 2.488083 3.762051 2.640134 3.680488 1.396902 2.465233 6.176787 5.114050 5.024889 6.101959 0.000000 9.227994 9.161170 4.181516 4.814653 6.850674 3.777541 3.746474 3.765118 2.623081 2.473649 1.417568 5.456324 5.027446 3.341447 4.724201 2.868086 0.000000 2.489517 3.315151 11.655466 11.434440 1.475545 10.877853 4.967807 6.417813 5.188436 7.272977 6.649656 2.516070 3.834190 4.325669 2.923464 8.669613 7.630141 0.000000 4.584924 2.509232 11.404833 10.699524 1.472109 10.416753 4.312351 5.408037 5.194543 6.662222 6.543561 2.505293 2.914918 4.986760 3.825477 7.988743 7.816563 2.508841 0.000000 11.239523 10.399659 2.378660 2.376586 8.380365 1.471176 4.729224 3.883049 4.239365 2.411567 2.797352 7.000211 6.125917 5.396409 6.652727 1.420090 2.438906 9.415505 9.038772 0.000000 10.616676 10.320610 2.774998 3.654036 8.116705 2.488213 4.742355 4.335946 3.852160 2.828625 2.437462 6.715106 6.108154 4.726117 6.090768 2.485505 1.406866 8.975544 8.980158 1.417387 0.000000 1.468878 4.634270 12.160500 12.052369 2.524598 11.442422 5.716380 7.172162 5.795515 7.934634 7.220845 3.371667 4.683662 4.819571 3.500478 9.315393 8.097695 1.549984 3.400062 9.982618 9.458421 0.000000 5.590524 1.470471 11.754290 10.917090 2.535896 10.721479 4.792543 5.698328 5.782383 7.018690 7.042217 3.351307 3.479021 5.713807 4.657287 8.280093 8.345423 3.385068 1.547725 9.393635 9.437862 4.606901 0.000000 9.036978 6.681447 6.590621 5.435447 5.404430 5.422576 2.195868 1.107509 3.182129 2.191488 3.185178 4.339649 3.004512 4.442710 4.891940 3.009030 4.457040 6.740895 5.543512 4.312916 4.910167 7.676477 5.529059 0.000000 8.841095 7.227707 6.587328 5.431312 5.405465 5.419296 2.195203 1.107453 3.183526 2.191245 3.185855 4.342178 3.008345 4.445928 4.893760 3.007331 4.457378 6.785008 5.512632 4.310941 4.909199 7.399643 5.920327 1.775752 0.000000 6.487019 4.245139 9.068956 8.180776 2.738394 7.999186 2.155200 2.894995 3.450373 4.279325 4.506909 2.207350 1.093553 3.943155 3.466743 5.526760 5.901171 4.203918 2.583089 6.690754 6.863875 5.103337 2.934607 3.005998 3.022501 0.000000 6.222554 7.189269 7.360836 7.858238 4.630832 6.929546 3.454767 4.607295 2.189121 4.292893 2.957549 3.467011 3.945759 1.095841 2.162996 5.421096 3.189099 4.944884 5.949810 5.513056 4.588693 5.281643 6.692981 5.317783 5.319760 5.038963 0.000000 3.854914 5.313813 9.610496 9.770117 2.713080 9.010521 3.900841 5.409212 3.419077 5.760236 4.762826 2.198205 3.459927 2.150499 1.093060 7.099333 5.448921 2.571761 4.179291 7.544561 6.848811 2.932521 5.062869 5.972304 5.969182 4.383808 2.460077 0.000000 11.368142 9.726389 3.970510 2.415283 8.052646 2.681736 4.344462 2.969686 4.546925 2.193928 3.475184 6.798595 5.595060 5.938079 6.906681 1.093358 3.960607 9.310946 8.364464 2.173958 3.461495 9.997654 8.560733 3.090264 3.088092 5.813340 6.425804 7.944638 0.000000 8.875440 9.315936 4.835656 5.782313 6.908690 4.656616 4.282874 4.612535 2.946947 3.471786 2.190896 5.561540 5.412629 3.184206 4.580347 3.962975 1.094890 7.491122 8.026646 3.432754 2.170511 7.864254 8.627132 5.323572 5.324546 6.388746 2.679959 5.112919 5.055408 0.000000 2.795700 3.736393 11.341671 11.284535 2.126518 10.643165 4.997712 6.485882 4.976829 7.169891 6.400378 2.685589 4.060885 3.954228 2.639590 8.550527 7.253287 1.106861 3.360726 9.177785 8.623619 2.196331 3.973977 6.790296 7.012389 4.614251 4.417427 2.074777 9.270228 7.010467 0.000000 2.657071 2.634747 12.569225 12.253160 2.105231 11.752523 5.757107 7.138132 6.113656 8.100026 7.568806 3.357270 4.523326 5.327608 3.939221 9.489779 8.595026 1.102875 2.559688 10.301323 9.921010 2.169086 3.094308 7.333201 7.489376 4.685047 5.967144 3.612400 10.069538 8.489173 1.763445 0.000000 5.328937 3.442649 10.947001 10.109416 2.120173 9.908350 3.946072 4.854600 4.995411 6.186927 6.237238 2.675275 2.623237 5.030037 4.060249 7.456485 7.565332 3.376046 1.106684 8.577472 8.640566 4.017966 2.178326 5.047883 4.766585 2.063447 6.053454 4.603094 7.748669 7.888283 4.215387 3.599653 0.000000 4.124185 2.717376 12.391802 11.712999 2.101493 11.419248 5.319756 6.433704 6.126629 7.672314 7.503155 3.356223 3.936265 5.785118 4.527868 9.002608 8.739575 2.572256 1.107564 10.034414 9.934564 3.116184 2.175921 6.615070 6.460480 3.623378 6.676926 4.673994 9.382284 8.886501 3.602938 2.360555 1.770140 0.000000 11.326253 11.278675 2.416163 3.964049 9.038063 2.675023 5.783718 5.428911 4.791910 3.920763 3.442986 7.641385 7.128454 5.497710 6.893896 3.458428 2.190015 9.808399 9.969577 2.166446 1.093083 10.234079 10.447610 5.985782 5.984562 7.921254 5.176985 7.556050 4.335625 2.528285 9.392532 10.775047 9.662411 10.904428 0.000000 2.046746 4.700989 12.593616 12.335622 2.763010 11.810573 5.995562 7.356267 6.269497 8.245711 7.677694 3.752235 4.871032 5.466612 4.174340 9.610280 8.644602 2.189574 3.188622 10.372920 9.959348 1.102913 4.525562 7.861370 7.428197 5.099525 6.034425 3.809365 10.209450 8.507114 3.107597 2.535842 3.657675 2.639706 10.781924 0.000000 2.143292 5.440786 11.416090 11.436138 2.837872 10.761998 5.339492 6.798697 5.219391 7.397744 6.579866 3.228409 4.519007 4.173889 3.015139 8.747522 7.350902 2.206627 3.927488 9.312062 8.710191 1.109568 5.230057 7.433390 7.024926 5.114732 4.523058 2.404409 9.491353 7.058206 2.555183 3.100141 4.341391 3.846017 9.436034 1.791049 0.000000 6.146792 2.047448 10.909613 10.066280 2.738042 9.877123 4.141389 4.959740 5.145739 6.241634 6.315445 3.107086 2.984089 5.220958 4.352528 7.466564 7.614126 3.745309 2.189610 8.573172 8.652852 5.098397 1.101475 4.671484 5.320487 2.486124 6.212624 4.907025 7.742637 7.949028 4.088571 3.655115 2.610550 3.089516 9.663238 5.184643 5.564856 0.000000 6.410857 2.139729 12.254268 11.232725 3.467400 11.156749 5.385355 6.076159 6.524884 7.498735 7.701680 4.238105 4.115331 6.609137 5.615820 8.684880 9.057815 4.359690 2.185048 9.890179 10.069496 5.431795 1.111936 5.823246 6.144255 3.326602 7.629999 6.081431 8.837425 9.430737 5.041062 4.001216 2.422430 2.571141 11.112171 5.166276 6.075262 1.799377 0.000000 0.990281 5.633045 13.165918 13.326615 4.140720 12.585097 7.169848 8.686388 6.962960 9.261164 8.337959 4.852048 6.275331 5.737061 4.540686 10.626985 8.994235 2.755839 5.130142 11.120145 10.398077 2.028594 6.036477 9.164145 9.069435 6.819458 5.878600 3.597178 11.413232 8.546044 2.655821 3.031018 5.911358 4.828327 11.044504 2.881067 2.390593 6.457469 6.950858 0.000000 5.175003 0.990988 13.588483 12.866134 3.564855 12.608140 6.622493 7.656525 7.424845 8.906287 8.769662 4.753152 5.287853 7.066866 5.824507 10.202093 9.988841 3.594328 2.797936 11.247109 11.167276 4.689630 2.026106 7.500719 7.913732 4.899190 7.910676 5.878307 10.537269 10.124497 4.171770 2.720975 3.715240 2.607849 12.129321 4.594915 5.617067 2.874701 2.354779 5.654631 0.000000 0.6790362 0.0890446 0.0809356 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= 245 246 248 248 248 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 12192 LenP2D= 38535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.42D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 245 247 247 247 247 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1067.06551736488 -1067.14570487286 -0.080187507979 -1063.81250460373 3.333200269131 -1067.30116522384 -3.488660620104 -1067.42357436118 -0.122409137349 -1067.39970642720 0.023867933981 -1067.51494145606 -0.115235028856 -1067.53491878873 -0.019977332666 -1067.53724588495 -0.002327096227 -1067.54006577034 -0.002819885391 -1067.54046681920 -0.000401048851 -1067.54046919700 -0.000002377800 -1067.54054263076 -0.000073433769 -1067.54053743196 0.000005198806 -1067.54054409880 -0.000006666846 -1067.54054408392 0.000000014887 -1067.54054421236 -0.000000128447 -1067.54054433432 -0.000000121952 -1067.54054433704 -0.000000002726 -1067.54054433733 -0.000000000285 -1067.54054433731 0.000000000015 -1067.54054434 21 1.063627295608e+03 -6.087059371712e+03 2.158201215127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.33562928e+00 -3.79087052e-01 -2.34228333e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026484795 0.008840006 0.001040855 -0.017936830 0.006323615 0.020137594 0.060168683 0.071687903 0.027686644 0.025221441 -0.089497780 -0.031476449 -0.004673617 -0.010300174 0.015438322 -0.070996669 0.015903357 0.003530630 0.009689031 0.001524361 0.001349900 -0.000775532 -0.005520426 -0.002018989 0.010251813 -0.011116707 -0.003942643 -0.009261150 0.006321051 0.001989831 -0.011484681 -0.013789807 -0.005376591 -0.013344892 -0.004707037 -0.009004311 -0.005029413 0.001752136 0.000499189 -0.001036887 0.009520969 0.004777329 -0.001580768 0.004891676 0.002273356 0.012103668 -0.006114875 -0.001847456 0.006302755 0.008322430 0.003164605 -0.002028632 -0.001828848 -0.006420475 0.009355954 0.003326784 -0.012006665 -0.006641845 -0.003907249 -0.001610902 0.007126093 0.012529924 0.004732210 -0.000134455 -0.004527361 -0.000740143 0.010223265 -0.002547176 0.001518307 0.000203682 -0.000373698 -0.000134586 0.000200641 -0.000341489 -0.000006924 0.000195958 -0.004590698 -0.000715180 -0.000028048 0.003867698 0.001318991 -0.002029185 0.003102846 -0.000487235 0.001179220 0.000196657 0.000112808 -0.000600076 0.004335291 0.001574922 0.000205161 -0.001840932 -0.003571506 0.007906249 0.004363898 -0.007661070 -0.005530434 0.003974523 0.003601273 0.003431976 -0.001574955 0.003240361 0.000380573 -0.002330528 -0.000832020 0.006970333 -0.002410009 0.002157978 0.007259969 -0.001116475 -0.003201850 0.003072113 -0.001941240 -0.008434269 0.004366251 -0.004362024 -0.003817670 0.001565823 0.006711786 0.008235835 -0.007782743 -0.002757424 -0.005074009 0.089497780 0.015490170 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1067.56553058984 -1067.56554896962 -0.000018379776 -1067.56554805718 0.000000912444 -1067.56554922721 -0.000001170032 -1067.56554926576 -0.000000038546 -1067.56554927042 -0.000000004669 -1067.56554928018 -0.000000009753 -1067.56554928031 -0.000000000131 -1067.56554928031 -0.000000000004 -1067.56554928032 -0.000000000005 -1067.56554928 10 1.062540188169e+03 -6.047756059408e+03 2.139177663990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.782255 -18.778831 -18.778800 -18.778090 -14.190070 -14.045526 -9.970048 -9.968394 -9.961721 -9.960527 -9.960143 -9.949029 -9.932457 -9.930145 -9.929636 -9.926115 -9.925104 -9.924028 -9.922900 -9.922563 -9.918413 -9.917968 -9.917244 -1.086085 -0.949335 -0.944223 -0.930334 -0.889933 -0.825398 -0.790628 -0.753317 -0.722139 -0.716768 -0.702413 -0.689929 -0.665140 -0.642292 -0.627292 -0.600827 -0.586871 -0.570244 -0.546572 -0.526873 -0.519316 -0.495963 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2.700465 2.867774 2.769043 2.763542 2.827386 2.983990 2.798796 2.715150 2.847951 2.627438 2.840981 2.877834 2.803865 2.858414 2.804047 2.807582 2.944421 2.934033 2.797007 3.242188 3.664726 2.983146 3.119299 2.939176 3.037275 4.263529 4.701639 4.686461 4.530807 5.352788 57.411736 57.408442 57.408526 57.407038 57.414395 57.389472 57.398170 57.401418 57.396812 57.401238 57.410470 57.392546 57.394599 57.396781 57.404551 57.388417 57.384188 80.066557 80.070330 105.852349 105.852177 105.851958 105.838321 1.062540188169D+03 PT5275.400S 2018-01-17T02:07:32.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.420275 -0.425097 -0.199586 -0.199584 -0.173295 0.025635 0.314479 -0.707541 0.195280 0.342035 0.200202 0.493344 -0.617302 -0.426221 -0.382940 -0.608582 -0.383930 -0.425093 -0.462333 0.371196 -0.403216 -0.346903 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184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78225 -18.77883 -18.77880 -18.77809 -14.19007 -14.04553 -9.97005 -9.96839 -9.96172 -9.96053 -9.96014 -9.94903 -9.93246 -9.93015 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26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.429193 -0.426227 -0.227065 -0.228131 -0.151645 0.011825 0.301218 -0.700518 0.199710 0.315513 0.197577 0.477712 -0.606160 -0.420220 -0.367206 -0.590133 -0.371647 -0.430824 -0.458149 0.404432 -0.391815 -0.327393 -0.316351 0.251368 0.250787 0.241239 0.238990 0.222888 0.295629 0.245762 0.222480 0.258690 0.224500 0.237771 0.283538 0.219288 0.215683 0.250047 0.198142 0.339856 0.338034 0.00000 -3.89069622e+00 -2.12654471e-01 -4.05845579e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.8892 -0.5405 -1.0316 9.9575 -189.9755 -119.0464 -139.4217 13.7379 5.0776 12.4361 -40.4943 30.4348 10.0595 13.7379 5.0776 12.4361 -436.8964 17.8422 -11.0543 -18.7142 -51.4431 3.9602 35.0871 8.5101 9.3274 -51.9716 -17508.8736 -1658.2120 -389.7150 935.4779 -52.3340 26.6983 74.6007 36.4091 -4.8818 -2511.1214 -2400.0710 -384.6647 244.2341 -19.3578 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AuxInfo=1/0/N:15,21,14,17,18,19,22,23,8,13,16,7,10,12,20,9,11,5,6,1,2,3,4/E:(5,6)(7,8)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:41OOO1O1NNC3CC3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s8;s9s10;s5;s7s12;s9;s12s14;s10;s11;s5;s5;s6s16;s17s20;s1s18;s2s19;s8;s8;s13;s14;s15;s16;s17;s18;s18;s19;s19;s21;s22;s22;s23;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000242562 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1928999999998 0 1 AuxInfo=1/0/N:15,21,14,17,18,19,22,23,8,13,16,7,10,12,20,9,11,5,6,1,2,3,4/E:(5,6)(7,8)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:41OOO1O1NNC3CC3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s8;s9s10;s5;s7s12;s9;s12s14;s10;s11;s5;s5;s6s16;s17s20;s1s18;s2s19;s8;s8;s13;s14;s15;s16;s17;s18;s18;s19;s19;s21;s22;s22;s23;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22270.inp" -scrdir="/scratch/" chk=000242562-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 000242562 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000106 0.000026 0.021521 0.006899 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.634548e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1778.4726175030 266 624 266 83 83 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 41 41 41 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 0 296.1928999999998 AuxInfo=1/0/N:15,21,14,17,18,19,22,23,8,13,16,7,10,12,20,9,11,5,6,1,2,3,4/E:(5,6)(7,8)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:41OOO1O1NNC3CC3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s8;s9s10;s5;s7s12;s9;s12s14;s10;s11;s5;s5;s6s16;s17s20;s1s18;s2s19;s8;s8;s13;s14;s15;s16;s17;s18;s18;s19;s19;s21;s22;s22;s23;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.270225 0.000000 13.359019 12.723891 0.000000 13.373753 12.026137 2.284241 0.000000 3.802528 3.092987 10.693670 10.266315 0.000000 12.705259 11.754195 1.296348 1.297214 9.817346 0.000000 7.078652 5.853248 7.093237 6.525024 3.741501 6.126434 0.000000 8.562389 6.878873 6.242537 5.295190 5.106490 5.124349 1.525643 0.000000 7.044909 6.639019 6.473143 6.374906 4.264553 5.708378 1.429653 2.418338 0.000000 9.265465 8.089251 4.789658 4.163663 6.115030 3.754878 2.385028 1.524611 2.353529 0.000000 8.457091 7.951326 5.010937 5.017982 5.704242 4.268495 2.354324 2.422293 1.462590 1.435776 0.000000 4.700965 4.104866 9.300333 8.944786 1.401673 8.446595 2.454138 3.917679 2.862989 4.781573 4.304235 0.000000 6.066374 4.577613 8.491500 7.858721 2.474253 7.513546 1.398321 2.635802 2.468203 3.761350 3.685500 1.436867 0.000000 5.933531 6.332952 7.473886 7.645092 3.758509 6.860921 2.451927 3.751695 1.414430 3.746087 2.627508 2.482499 2.850013 0.000000 4.651102 5.166969 8.811844 8.812931 2.469307 8.123896 2.807962 4.318707 2.438414 4.737979 3.855446 1.438448 2.463571 1.403948 0.000000 10.645419 9.374399 3.655956 2.768111 7.501457 2.488083 3.762051 2.640133 3.680488 1.396902 2.465234 6.176787 5.114051 5.024890 6.101959 0.000000 9.227994 9.161171 4.181516 4.814652 6.850675 3.777541 3.746474 3.765117 2.623080 2.473649 1.417567 5.456324 5.027446 3.341447 4.724201 2.868086 0.000000 2.489517 3.315151 11.655466 11.434440 1.475545 10.877853 4.967807 6.417814 5.188436 7.272977 6.649656 2.516070 3.834190 4.325669 2.923464 8.669613 7.630141 0.000000 4.584924 2.509233 11.404832 10.699523 1.472108 10.416753 4.312351 5.408037 5.194543 6.662222 6.543561 2.505293 2.914917 4.986760 3.825477 7.988742 7.816563 2.508841 0.000000 11.239523 10.399659 2.378660 2.376586 8.380365 1.471176 4.729223 3.883049 4.239364 2.411567 2.797351 7.000211 6.125917 5.396408 6.652727 1.420091 2.438905 9.415505 9.038772 0.000000 10.616677 10.320611 2.774997 3.654035 8.116706 2.488213 4.742355 4.335946 3.852160 2.828625 2.437462 6.715107 6.108155 4.726117 6.090768 2.485505 1.406867 8.975545 8.980158 1.417387 0.000000 1.468878 4.634270 12.160500 12.052369 2.524598 11.442422 5.716381 7.172162 5.795515 7.934635 7.220845 3.371667 4.683662 4.819572 3.500478 9.315393 8.097695 1.549984 3.400062 9.982617 9.458421 0.000000 5.590523 1.470471 11.754289 10.917090 2.535895 10.721479 4.792543 5.698328 5.782383 7.018691 7.042217 3.351307 3.479021 5.713808 4.657287 8.280093 8.345423 3.385069 1.547725 9.393635 9.437862 4.606901 0.000000 9.036978 6.681447 6.590621 5.435447 5.404429 5.422577 2.195868 1.107508 3.182129 2.191488 3.185178 4.339649 3.004512 4.442710 4.891940 3.009030 4.457040 6.740895 5.543512 4.312916 4.910167 7.676477 5.529059 0.000000 8.841095 7.227707 6.587327 5.431312 5.405466 5.419296 2.195202 1.107453 3.183526 2.191245 3.185855 4.342178 3.008345 4.445928 4.893760 3.007331 4.457378 6.785008 5.512632 4.310941 4.909199 7.399643 5.920327 1.775752 0.000000 6.487019 4.245139 9.068956 8.180776 2.738394 7.999187 2.155200 2.894996 3.450374 4.279326 4.506910 2.207351 1.093553 3.943156 3.466743 5.526760 5.901171 4.203918 2.583088 6.690754 6.863876 5.103338 2.934607 3.005998 3.022501 0.000000 6.222554 7.189269 7.360836 7.858238 4.630832 6.929547 3.454767 4.607295 2.189121 4.292893 2.957549 3.467011 3.945759 1.095841 2.162995 5.421097 3.189099 4.944884 5.949809 5.513056 4.588694 5.281643 6.692981 5.317783 5.319760 5.038963 0.000000 3.854914 5.313813 9.610496 9.770117 2.713080 9.010521 3.900841 5.409212 3.419077 5.760236 4.762826 2.198204 3.459927 2.150499 1.093059 7.099333 5.448921 2.571760 4.179290 7.544560 6.848812 2.932521 5.062868 5.972304 5.969182 4.383808 2.460077 0.000000 11.368142 9.726389 3.970509 2.415282 8.052647 2.681736 4.344462 2.969686 4.546925 2.193927 3.475185 6.798595 5.595061 5.938079 6.906681 1.093357 3.960606 9.310946 8.364464 2.173958 3.461495 9.997654 8.560733 3.090265 3.088092 5.813341 6.425804 7.944638 0.000000 8.875440 9.315937 4.835655 5.782313 6.908690 4.656617 4.282874 4.612535 2.946947 3.471786 2.190895 5.561540 5.412629 3.184206 4.580347 3.962975 1.094890 7.491122 8.026646 3.432753 2.170512 7.864255 8.627133 5.323572 5.324546 6.388746 2.679959 5.112920 5.055408 0.000000 2.795700 3.736393 11.341671 11.284534 2.126517 10.643165 4.997712 6.485882 4.976829 7.169892 6.400378 2.685589 4.060885 3.954228 2.639590 8.550526 7.253287 1.106860 3.360725 9.177785 8.623619 2.196331 3.973976 6.790296 7.012388 4.614251 4.417426 2.074776 9.270228 7.010467 0.000000 2.657071 2.634747 12.569225 12.253160 2.105230 11.752523 5.757108 7.138132 6.113657 8.100026 7.568806 3.357269 4.523326 5.327608 3.939221 9.489779 8.595026 1.102875 2.559688 10.301323 9.921011 2.169086 3.094308 7.333201 7.489376 4.685046 5.967144 3.612400 10.069538 8.489173 1.763445 0.000000 5.328937 3.442649 10.947001 10.109416 2.120173 9.908350 3.946072 4.854600 4.995411 6.186928 6.237239 2.675276 2.623237 5.030037 4.060249 7.456486 7.565332 3.376046 1.106683 8.577472 8.640566 4.017966 2.178326 5.047882 4.766586 2.063447 6.053454 4.603093 7.748670 7.888283 4.215387 3.599653 0.000000 4.124184 2.717377 12.391803 11.712999 2.101494 11.419248 5.319757 6.433704 6.126630 7.672314 7.503155 3.356224 3.936266 5.785119 4.527869 9.002609 8.739575 2.572256 1.107565 10.034415 9.934565 3.116185 2.175922 6.615071 6.460481 3.623379 6.676926 4.673994 9.382285 8.886502 3.602939 2.360555 1.770140 0.000000 11.326253 11.278676 2.416162 3.964049 9.038064 2.675024 5.783718 5.428911 4.791910 3.920763 3.442986 7.641385 7.128455 5.497710 6.893896 3.458429 2.190016 9.808399 9.969577 2.166447 1.093083 10.234080 10.447610 5.985783 5.984562 7.921255 5.176986 7.556051 4.335625 2.528284 9.392532 10.775048 9.662411 10.904429 0.000000 2.046746 4.700990 12.593615 12.335621 2.763011 11.810573 5.995563 7.356268 6.269497 8.245712 7.677694 3.752235 4.871032 5.466612 4.174340 9.610280 8.644602 2.189574 3.188622 10.372920 9.959349 1.102913 4.525562 7.861369 7.428197 5.099525 6.034425 3.809364 10.209451 8.507115 3.107597 2.535843 3.657675 2.639706 10.781924 0.000000 2.143292 5.440786 11.416090 11.436138 2.837873 10.761999 5.339493 6.798698 5.219391 7.397745 6.579866 3.228409 4.519008 4.173890 3.015139 8.747522 7.350902 2.206626 3.927488 9.312062 8.710192 1.109567 5.230058 7.433390 7.024926 5.114733 4.523057 2.404409 9.491354 7.058206 2.555182 3.100141 4.341392 3.846017 9.436034 1.791049 0.000000 6.146792 2.047449 10.909613 10.066280 2.738041 9.877123 4.141389 4.959741 5.145739 6.241634 6.315445 3.107086 2.984089 5.220959 4.352529 7.466564 7.614126 3.745310 2.189610 8.573172 8.652852 5.098397 1.101475 4.671484 5.320487 2.486124 6.212624 4.907024 7.742637 7.949029 4.088571 3.655114 2.610550 3.089517 9.663239 5.184643 5.564857 0.000000 6.410857 2.139729 12.254268 11.232725 3.467399 11.156749 5.385356 6.076159 6.524884 7.498735 7.701681 4.238106 4.115330 6.609138 5.615821 8.684880 9.057814 4.359690 2.185048 9.890178 10.069496 5.431795 1.111936 5.823246 6.144255 3.326602 7.629998 6.081431 8.837425 9.430737 5.041062 4.001215 2.422430 2.571141 11.112171 5.166276 6.075262 1.799377 0.000000 0.990281 5.633046 13.165918 13.326615 4.140721 12.585098 7.169849 8.686389 6.962961 9.261165 8.337959 4.852048 6.275332 5.737062 4.540686 10.626985 8.994235 2.755839 5.130142 11.120144 10.398077 2.028594 6.036477 9.164145 9.069435 6.819459 5.878599 3.597178 11.413232 8.546044 2.655822 3.031018 5.911359 4.828327 11.044505 2.881067 2.390593 6.457469 6.950858 0.000000 5.175003 0.990988 13.588483 12.866134 3.564855 12.608141 6.622494 7.656526 7.424846 8.906288 8.769663 4.753153 5.287853 7.066867 5.824508 10.202093 9.988841 3.594329 2.797936 11.247109 11.167277 4.689631 2.026107 7.500719 7.913732 4.899190 7.910676 5.878307 10.537270 10.124498 4.171770 2.720976 3.715240 2.607849 12.129321 4.594916 5.617067 2.874701 2.354778 5.654631 0.000000 C17H18N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:15,21,14,17,18,19,22,23,8,13,16,7,10,12,20,9,11,5,6,1,2,3,4/E:(5,6)(7,8)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:41OOO1O1NNC3CC3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s8;s9s10;s5;s7s12;s9;s12s14;s10;s11;s5;s5;s6s16;s17s20;s1s18;s2s19;s8;s8;s13;s14;s15;s16;s17;s18;s18;s19;s19;s21;s22;s22;s23;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6790361 0.0890446 0.0809356 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= 15225 NPrTT= 78352 LenC2= 12192 LenP2D= 38535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.42D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 245 247 247 247 247 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1067.08377557537 -1067.18113905165 -0.097363476279 -1056.08392996531 11.097209086341 -1067.13260659628 -11.048676630977 -1066.35284671113 0.779759885154 -1067.52642624145 -1.173579530323 -1067.55039471009 -0.023968468637 -1067.56189957540 -0.011504865308 -1067.56360565621 -0.001706080811 -1067.56525108255 -0.001645426343 -1067.56540427072 -0.000153188171 -1067.56541799528 -0.000013724560 -1067.56542009998 -0.000002104699 -1067.56554064212 -0.000120542143 -1067.56553727854 0.000003363579 -1067.56554167152 -0.000004392980 -1067.56554159021 0.000000081315 -1067.56554165935 -0.000000069141 -1067.56554175188 -0.000000092531 -1067.56554175400 -0.000000002116 -1067.56554175416 -0.000000000163 -1067.56554175421 -0.000000000047 -1067.56554175 22 1.062540250228e+03 -6.047756079605e+03 2.139177670120e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284796. IVT= 234532 IEndB= 234532 NGot= 939524096 MDV= 308756249 LenX= 308756249 LenY= 308685052 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= 35511 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062463. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 3.74D+03 5.63D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 6.57D+02 7.83D+00. 123 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 3.16D+00 1.58D-01. 123 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 4.16D-03 9.06D-03. 88 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 8.05D-07 9.18D-05. 19 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 1.29D-10 1.92D-06. 2 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 2.67D-14 2.38D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 601 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 540.867 -1.355 206.368 -4.235 -26.537 115.207 1217.434 -15.446 466.513 -9.707 -93.288 201.113 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3985.900S 2018-01-17T02:24:22.000+01:00 -18.78226 -18.77883 -18.77880 -18.77809 -14.19007 -14.04553 -9.97005 -9.96839 -9.96172 -9.96052 -9.96014 -9.94903 -9.93246 -9.93014 -9.92963 -9.92611 -9.92510 -9.92403 -9.92290 -9.92256 -9.91841 -9.91797 -9.91724 -1.08609 -0.94934 -0.94422 -0.93033 -0.88993 -0.82540 -0.79063 -0.75332 -0.72214 -0.71677 -0.70241 -0.68993 -0.66514 -0.64229 -0.62729 -0.60083 -0.58687 -0.57024 -0.54657 -0.52687 -0.51932 -0.49596 -0.48541 -0.47541 -0.46923 -0.45798 -0.45048 -0.44818 -0.44282 -0.43227 -0.42414 -0.41482 -0.41236 -0.40837 -0.40628 -0.39939 -0.39162 -0.38675 -0.37948 -0.37359 -0.36065 -0.35276 -0.34622 -0.34313 -0.33708 -0.33428 -0.31270 -0.30759 -0.30103 -0.29531 -0.28548 -0.25176 -0.25002 -0.24388 -0.24211 -0.23833 -0.23514 -0.23033 -0.21839 -0.17853 -0.12082 -0.06236 -0.05498 -0.04355 -0.00226 0.01101 0.01772 0.05152 0.05968 0.06694 0.07053 0.08204 0.08321 0.08719 0.09189 0.09586 0.10742 0.11081 0.11270 0.12088 0.12327 0.13000 0.13420 0.13643 0.14114 0.15022 0.15926 0.16439 0.16810 0.17149 0.17792 0.18299 0.18736 0.18960 0.19495 0.19859 0.20636 0.21662 0.22778 0.23341 0.23903 0.23932 0.24885 0.25025 0.26295 0.26969 0.27616 0.28249 0.28839 0.29019 0.29558 0.30562 0.30653 0.31345 0.31974 0.32585 0.32750 0.33463 0.33575 0.34050 0.34274 0.35291 0.36037 0.36378 0.36723 0.37162 0.38237 0.39091 0.39257 0.39596 0.40197 0.40666 0.40877 0.41822 0.42309 0.43004 0.43942 0.45118 0.45745 0.46661 0.46977 0.48399 0.49018 0.50091 0.51248 0.51694 0.52029 0.53731 0.53951 0.55202 0.56221 0.57973 0.58296 0.60018 0.60425 0.61178 0.63006 0.63552 0.64459 0.65132 0.66877 0.68855 0.69362 0.70541 0.71497 0.73213 0.74832 0.75430 0.76182 0.76663 0.78605 0.79337 0.79975 0.81661 0.83564 0.84207 0.86034 0.87011 0.87648 0.88885 0.90930 0.92491 0.93109 0.93930 0.95242 0.96634 0.96865 0.98115 1.00195 1.00645 1.03044 1.03780 1.05889 1.07727 1.07914 1.08305 1.10018 1.11284 1.12199 1.13083 1.15198 1.16453 1.18686 1.19130 1.20822 1.21129 1.22661 1.28714 1.30633 1.38102 1.40068 1.41572 1.43564 1.46014 1.46937 1.53774 1.56869 1.61674 1.64689 1.77015 22.25900 22.44215 22.45591 22.47638 22.52867 22.56690 22.56987 22.59011 22.61473 22.61915 22.63128 22.66644 22.71933 22.72949 22.75967 22.78292 22.81593 31.36837 31.54223 41.45330 41.45813 41.46913 41.57767 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 O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.429197 -0.426235 -0.227065 -0.228129 -0.151645 0.011829 0.301265 -0.700538 0.199707 0.315552 0.197576 0.477735 -0.606219 -0.420232 -0.367224 -0.590114 -0.371642 -0.430881 -0.458016 0.404398 -0.391819 -0.327369 -0.316362 0.251363 0.250785 0.241250 0.238989 0.222897 0.295621 0.245757 0.222488 0.258698 0.224472 0.237729 0.283539 0.219279 0.215679 0.250045 0.198141 0.339858 0.338035 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N N C C C C C C C C C C C C C C C C C -0.089339 -0.088200 -0.227065 -0.228129 -0.151645 0.011829 0.301265 -0.198390 0.199707 0.315552 0.197576 0.477735 -0.364969 -0.181243 -0.144326 -0.294493 -0.125885 0.050306 0.004185 0.404398 -0.108280 0.107589 0.131824 0.00000 3.88932797e+00 2.31655664e-01 -4.08076044e-01 5.40866532e+02 -1.35527143e+00 2.06367627e+02 -4.23459487e+00 -2.65368697e+01 1.15206847e+02 -5.9349 -0.0004 0.0006 0.0007 1.3749 4.1248 21.3227 30.3267 47.0452 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8456 30.2559 47.0206 54.1875 65.5796 70.4910 95.3041 114.4221 118.3681 133.7445 170.4065 187.7858 208.8441 222.9582 239.0424 253.1626 293.0221 297.0568 322.2658 325.8816 347.7666 366.9508 398.3874 427.6294 441.6164 449.3926 484.8056 509.8774 516.0590 539.5980 556.6210 573.9353 587.4242 600.6495 661.9573 678.2323 705.1959 714.3063 734.1190 760.8989 763.0920 789.2486 801.6935 831.7149 845.2300 849.4094 866.2004 893.3784 911.0403 924.1533 942.5178 964.3287 972.3620 977.9066 987.5866 993.4903 1020.5194 1028.1636 1041.5445 1063.5478 1069.2753 1112.0571 1133.4708 1135.1734 1142.0933 1160.6940 1181.2575 1192.9858 1200.3283 1211.1504 1215.4851 1248.1641 1262.8587 1277.7079 1289.6803 1299.3619 1316.5215 1330.5820 1347.0164 1347.8508 1368.7795 1372.4692 1376.0808 1381.7321 1390.0765 1401.7200 1427.4090 1442.6891 1460.5484 1463.8440 1467.9911 1475.7735 1484.9705 1495.6021 1508.0115 1575.6032 1586.4991 1616.5004 1635.1805 2954.8758 2977.0139 2986.2678 2987.4493 3002.4603 3031.1589 3038.5566 3068.3508 3086.9422 3094.3493 3132.0862 3144.6069 3153.6921 3167.9023 3170.6510 3182.8267 3557.8334 3566.6249 6.4948 6.2379 6.7171 7.3801 6.8628 6.6470 3.4243 2.5858 4.0939 3.1994 4.2559 5.7292 4.8261 4.7145 2.4896 3.6439 1.2526 2.0554 3.5806 1.6266 5.8570 4.8617 2.9219 2.8841 3.0302 3.9371 4.1158 3.5830 3.1341 4.1530 4.7213 3.4842 3.1412 4.9579 7.3832 4.7832 5.2269 3.5785 6.7323 6.5561 3.2763 1.2552 1.5420 2.9290 1.4905 1.5193 3.0066 4.5877 1.5788 2.1660 1.3809 4.2053 1.9184 3.2797 1.3595 3.9460 2.0278 2.9272 3.3200 1.5307 1.8773 2.1702 1.6275 1.1504 1.4355 1.4224 2.8082 1.7266 2.3771 2.0699 2.4623 1.6828 1.4011 1.2890 1.5291 1.1871 1.9627 1.2963 1.8723 2.7047 1.3605 2.5361 1.4391 1.2980 2.1165 4.0562 1.1941 3.7281 1.1593 1.6393 2.3920 1.2795 1.7815 1.6554 1.8628 7.2711 7.4247 7.5612 7.3223 1.0684 1.0669 1.0609 1.0610 1.0659 1.0994 1.1021 1.0936 1.1019 1.0955 1.0891 1.0903 1.0901 1.0936 1.0926 1.0948 1.0665 1.0665 0.0017 0.0034 0.0087 0.0128 0.0174 0.0195 0.0183 0.0199 0.0338 0.0337 0.0728 0.1190 0.1240 0.1381 0.0838 0.1376 0.0634 0.1069 0.2191 0.1018 0.4174 0.3857 0.2732 0.3107 0.3482 0.4685 0.5700 0.5488 0.4918 0.7124 0.8619 0.6762 0.6386 1.0539 1.9061 1.2964 1.5315 1.0758 2.1377 2.2364 1.1241 0.4607 0.5839 1.1938 0.6274 0.6459 1.3291 2.1573 0.7721 1.0899 0.7227 2.3041 1.0687 1.8479 0.7812 2.2948 1.2443 1.8231 2.1220 1.0201 1.2646 1.5812 1.2320 0.8735 1.1032 1.1290 2.3087 1.4479 2.0179 1.7890 2.1434 1.5447 1.3165 1.2398 1.4985 1.1809 2.0043 1.3522 2.0016 2.8951 1.5018 2.8146 1.6056 1.4601 2.4096 4.6956 1.4334 4.5718 1.4570 2.0697 3.0370 1.6418 2.3146 2.1816 2.4959 10.6352 11.0105 11.6410 11.5353 5.4962 5.5710 5.5743 5.5791 5.6615 5.9517 5.9952 6.0664 6.1867 6.1800 6.2947 6.3523 6.3877 6.4662 6.4718 6.5346 7.9536 7.9932 0.7943 0.3837 2.1071 0.6394 3.2144 1.6264 5.3821 4.7269 4.3045 4.4869 0.5922 7.9395 3.2937 8.0157 10.5241 15.2269 186.6107 70.6600 26.8596 46.0918 3.8180 7.1396 36.7214 4.7857 2.1462 5.2481 5.9589 0.3970 3.2000 7.3023 4.9968 5.4357 1.9761 3.1488 1.3346 4.8480 4.3554 18.1285 13.9984 0.9425 3.1685 12.8089 40.0020 4.1053 37.2303 15.7540 17.2217 13.3851 1.7636 15.8426 0.4494 134.8454 27.3584 92.8603 0.4065 80.9868 13.7666 21.6401 27.0463 16.8936 44.7339 83.4207 31.0603 0.0449 29.8516 0.5625 58.5289 60.2706 565.7427 548.9928 193.3951 72.8404 82.5782 1.6832 11.8996 4.0330 67.8759 20.2029 19.1365 103.5978 109.1395 6.5910 37.7152 30.3613 112.0110 14.8579 9.1968 9.2236 7.0883 15.1596 127.2885 21.3010 63.6136 12.2175 89.0686 21.9581 31.7993 556.1854 302.9818 53.5166 42.8218 9.0086 88.2473 50.0258 5.5963 15.1413 7.6277 25.7768 37.3177 5.9178 8.6438 20.1471 33.4435 1.2632 1.5305 9.4637 17.4518 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.18 0.12 0.28 0.02 0.00 -0.06 -0.02 0.04 0.07 -0.01 0.09 0.21 -0.02 -0.03 -0.02 -0.02 0.05 0.11 -0.02 -0.03 -0.06 -0.02 0.00 0.01 -0.03 -0.05 -0.13 -0.02 0.00 -0.01 -0.03 -0.03 -0.11 -0.02 -0.04 -0.08 -0.02 -0.03 -0.04 -0.03 -0.07 -0.19 -0.03 -0.07 -0.17 -0.02 0.02 0.05 -0.03 -0.04 -0.15 -0.03 0.02 0.09 -0.01 -0.04 -0.03 -0.02 0.02 0.02 -0.03 -0.02 -0.08 0.16 0.03 0.15 0.00 -0.02 -0.04 0.01 -0.03 0.05 -0.03 0.05 0.03 -0.01 -0.01 0.03 -0.03 -0.09 -0.26 -0.03 -0.08 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