Gaussian 09 GINC-KIMIK2077 CBGUSER 000250782 EM64L-G09RevD.01 10-Feb-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 316.2288999999998 0 1 AuxInfo=1/0/N:24,25,20,21,22,23,16,17,18,19,9,11,15,13,14,8,7,12,10,5,6,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1/rA:41O1O1NNNN2C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s5s7;s3;s1s3s4;s4;s2s4s8;s9;s11;s5s6;s13;s13;s14;s14;s16;s17;s18;s19;s20s21;s22s23;s9;s9;s11;s11;s5;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7174.inp" -scrdir="/scratch/" chk=000250782.chk nprocshared=4 mem=3GB #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 000250782 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 9 11 11 11 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 10 12 7 9 10 10 11 12 8 15 30 7 15 8 12 13 26 27 14 28 29 16 17 18 19 31 20 32 21 33 22 34 23 35 24 36 24 37 25 38 25 39 40 41 1.217 1.2141 1.3935 1.494 1.4332 1.4293 1.5001 1.4392 1.4034 1.3897 1.0059 1.3932 1.3702 1.4219 1.4465 1.5083 1.1169 1.1184 1.5083 1.1168 1.1175 1.4025 1.4015 1.402 1.402 1.0844 1.3969 1.0926 1.3978 1.0914 1.3973 1.0921 1.3973 1.0921 1.3992 1.0886 1.3986 1.0885 1.3989 1.0885 1.399 1.0884 1.0884 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 10 10 11 8 8 15 7 3 3 6 5 5 7 3 3 3 13 13 26 1 1 3 4 4 4 14 14 28 2 2 4 9 9 16 11 11 18 5 5 6 13 13 20 13 13 21 14 14 22 14 14 23 16 16 24 17 17 24 18 18 25 19 19 25 20 20 21 22 22 23 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 10 10 11 12 12 15 30 30 15 6 8 8 7 12 12 13 26 27 26 27 27 3 4 4 14 28 29 28 29 29 4 8 8 16 17 17 18 19 19 6 31 31 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 24 37 37 25 38 38 25 39 39 21 40 40 23 41 41 120.6497 119.3449 119.1046 116.1762 126.0302 117.5211 106.7111 124.0057 129.2829 105.0738 128.9614 120.7872 110.2229 105.9267 130.0357 124.035 110.911 108.1475 107.9156 111.4855 111.0194 107.197 120.271 121.9694 117.6749 110.5194 108.6602 107.9368 111.2389 111.1805 107.1696 120.5682 127.5423 111.8818 119.778 120.125 120.0967 119.9464 119.97 120.0833 112.0655 124.0566 123.8779 119.8422 119.7912 120.3628 119.7936 120.0135 120.1895 119.8277 119.7986 120.3698 119.8269 119.791 120.3779 120.1013 119.8762 120.0223 120.1449 119.8387 120.0163 120.1203 119.8589 120.0206 120.1215 119.8629 120.0155 120.0139 119.9769 120.0088 120.0104 119.9948 119.9944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 7 7 7 10 10 10 7 7 9 9 11 11 12 12 10 10 10 12 12 12 10 10 11 11 15 15 30 30 8 8 30 30 15 15 7 7 3 3 6 6 5 5 7 7 3 3 26 26 27 27 4 4 28 28 29 29 9 9 17 17 9 9 16 16 11 11 19 19 11 11 18 18 13 13 32 32 13 13 33 33 14 14 34 34 14 14 35 35 16 16 36 36 17 17 37 37 18 18 38 38 19 19 39 39 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 8 8 8 8 15 15 15 15 7 7 15 15 8 8 8 8 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 6 8 6 8 13 26 27 13 26 27 1 4 1 4 1 3 1 3 14 28 29 14 28 29 2 8 2 8 7 12 7 12 6 31 6 31 3 8 5 31 5 12 5 12 2 4 2 4 16 17 16 17 16 17 18 19 18 19 18 19 20 32 20 32 21 33 21 33 22 34 22 34 23 35 23 35 24 36 24 36 24 37 24 37 25 38 25 38 25 39 25 39 21 40 21 40 20 40 20 40 23 41 23 41 22 41 22 41 8.4116 -173.7297 177.4528 -4.6885 83.8713 -38.666 -154.3213 -85.1959 152.2668 36.6115 -177.5921 5.6882 -8.3804 174.8999 4.7628 -178.5769 178.5872 -4.7524 87.0011 -35.3193 -151.22 -87.3693 150.3103 34.4096 -178.587 2.35 -4.8367 176.1003 -0.0519 179.369 -179.8595 -0.4386 0.0178 -179.9844 179.8117 -0.1905 177.9814 -0.0583 0.0249 -179.973 -178.1561 2.379 0.0697 -179.3953 0.6419 179.6244 179.9699 -1.0476 85.3348 -94.4483 -154.0866 26.1303 -34.6385 145.5784 89.6129 -90.1851 -149.5907 30.6112 -30.2335 149.9685 179.3034 -1.4039 -0.9134 178.3793 -179.2654 1.4082 0.9522 -178.3743 179.1197 -1.5951 -1.0824 178.2027 -179.1255 1.6223 1.0767 -178.1755 0.2563 -179.9044 -179.0322 0.8071 -0.3349 179.8192 178.9903 -0.8556 0.3489 -179.7851 -178.9321 0.9339 -0.3374 179.8045 178.9103 -0.9477 0.3598 -179.8612 -179.4792 0.2998 -0.3205 179.9006 179.5251 -0.2538 0.389 -179.8409 -179.4768 0.2933 -0.3948 179.8351 179.463 -0.307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 16653 NPrTT= 86478 LenC2= 14605 LenP2D= 46017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 9.43D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00404 0.00602 0.00659 0.00933 0.01033 0.01293 0.01423 0.01495 0.01508 0.01588 0.01647 0.01736 0.01754 0.01918 0.02056 0.02074 0.02087 0.02091 0.02094 0.02097 0.02102 0.02105 0.02107 0.02108 0.02110 0.02111 0.02114 0.02116 0.02117 0.02122 0.02412 0.03710 0.04780 0.05715 0.06167 0.06288 0.06429 0.09934 0.10296 0.13220 0.13319 0.15881 0.15988 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16009 0.16028 0.16036 0.21498 0.21987 0.22000 0.22004 0.22017 0.22131 0.22720 0.22943 0.23482 0.23709 0.24635 0.24781 0.24978 0.24998 0.25186 0.25451 0.25740 0.26384 0.28136 0.31529 0.31796 0.31811 0.31946 0.32004 0.32248 0.32794 0.33156 0.34538 0.34599 0.34606 0.34694 0.34976 0.34988 0.34990 0.34991 0.35006 0.35023 0.35412 0.35497 0.37189 0.38009 0.38780 0.40383 0.41658 0.41707 0.41730 0.41795 0.42037 0.44923 0.45198 0.45423 0.45566 0.45763 0.45811 0.45860 0.46068 0.46533 0.46680 0.46884 0.49364 0.51960 0.76580 0.96662 RFO step: Lambda=-1.86759418D-07. 1 2 0.00140325 0.00000074 0.00000044 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.39113 2.40029 2.61822 2.82448 2.67126 2.69895 2.83452 2.71175 2.64188 2.61595 1.92755 2.63342 2.56577 2.64920 2.72015 2.88196 2.08372 2.08210 2.88261 2.08104 2.08273 2.67991 2.67989 2.68091 2.68047 2.05376 2.66979 2.07116 2.67011 2.07183 2.67009 2.07136 2.67008 2.07065 2.67328 2.07075 2.67308 2.07103 2.67338 2.07109 2.67312 2.07110 2.07118 2.07134 2.11149 2.09140 2.07959 2.02969 2.21386 2.03953 1.86814 2.17880 2.23623 1.81578 2.21820 2.11849 1.94638 1.83412 2.28536 2.16370 1.97332 1.85259 1.85170 1.93453 1.93348 1.91461 2.12090 2.12409 2.03814 1.97107 1.85683 1.84607 1.93457 1.93118 1.92080 2.13970 2.20279 1.94068 2.09966 2.09981 2.08370 2.09960 2.10164 2.08191 1.96036 2.15104 2.17178 2.09935 2.08031 2.10346 2.09934 2.08080 2.10298 2.10039 2.07887 2.10387 2.10008 2.07842 2.10461 2.09665 2.09227 2.09426 2.09657 2.09262 2.09399 2.09684 2.09204 2.09430 2.09731 2.09196 2.09391 2.09075 2.09631 2.09612 2.08984 2.09676 2.09658 0.04301 -3.11685 -3.13929 -0.01596 1.53573 -0.58873 -2.62491 -1.56543 2.59329 0.55712 3.13681 0.00719 -0.04474 3.10883 0.03115 -3.12245 -3.12732 0.00227 1.55158 -0.57445 -2.61702 -1.57488 2.58228 0.53971 3.13324 -0.00281 -0.02531 3.12182 0.00139 3.14130 -3.13645 0.00345 -0.00105 -3.14080 3.13663 -0.00312 3.12553 0.00070 0.00023 3.13995 -3.12726 0.01587 -0.00132 -3.14138 0.00161 3.13742 3.14124 -0.00614 1.57325 -1.57273 -2.63224 0.50497 -0.50257 2.63463 1.56311 -1.58813 -2.63844 0.49350 -0.50247 2.62947 3.13940 -0.01445 0.00216 3.13149 -3.13878 0.01496 -0.00153 -3.13098 3.13363 -0.01885 0.00158 3.13228 -3.13335 0.02158 -0.00131 -3.12957 -0.00214 3.14146 -3.13132 0.01228 0.00089 3.13985 3.13018 -0.01403 -0.00174 -3.13966 -3.13229 0.01298 0.00121 3.14034 3.12926 -0.01478 0.00148 -3.13897 3.14106 0.00062 -0.00085 3.13959 -3.13982 0.00063 0.00162 -3.13837 3.13953 -0.00046 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0.00002 0.00005 0.00001 0.00004 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00004 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00027 -0.00006 -0.00020 0.00009 0.00005 -0.00014 0.00003 0.00003 -0.00005 0.00005 -0.00007 0.00009 -0.00001 -0.00002 -0.00005 0.00008 0.00020 0.00011 -0.00017 -0.00005 -0.00019 0.00010 -0.00001 0.00003 -0.00002 0.00026 -0.00009 -0.00006 -0.00013 -0.00015 0.00017 -0.00004 0.00016 -0.00013 0.00005 0.00004 -0.00009 0.00005 0.00004 -0.00009 -0.00005 0.00002 0.00003 0.00007 -0.00001 -0.00007 0.00003 -0.00007 0.00004 0.00006 -0.00006 0.00000 0.00005 -0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00064 -0.00011 -0.00050 0.00003 0.00070 0.00057 0.00048 0.00056 0.00042 0.00033 -0.00005 0.00001 0.00010 0.00016 -0.00022 -0.00028 -0.00010 -0.00015 0.00025 0.00031 0.00018 0.00013 0.00019 0.00007 0.00005 0.00023 0.00017 0.00036 -0.00034 -0.00006 -0.00045 -0.00017 -0.00021 0.00000 -0.00010 0.00011 -0.00040 -0.00088 0.00066 0.00045 0.00032 0.00007 0.00077 0.00052 -0.00032 -0.00051 0.00001 -0.00019 0.00224 0.00196 0.00249 0.00221 0.00246 0.00218 0.00112 0.00089 0.00109 0.00086 0.00112 0.00089 -0.00015 -0.00017 0.00013 0.00010 0.00010 -0.00010 -0.00018 -0.00038 -0.00022 -0.00031 0.00000 -0.00008 0.00019 0.00003 -0.00003 -0.00019 -0.00002 0.00000 0.00000 0.00002 0.00012 -0.00001 0.00033 0.00020 0.00002 0.00002 0.00011 0.00011 0.00004 -0.00004 0.00020 0.00012 -0.00004 -0.00005 -0.00006 -0.00007 -0.00001 0.00000 0.00011 0.00013 -0.00001 -0.00009 -0.00002 -0.00010 -0.00001 0.00007 0.00007 0.00014 0.00010 0.00020 -0.00008 -0.00006 -0.00007 0.00004 -0.00003 0.00018 0.00020 -0.00004 0.00001 0.00010 0.00000 -0.00008 -0.00012 0.00005 0.00000 -0.00003 0.00010 -0.00002 -0.00004 -0.00003 0.00009 0.00002 0.00005 0.00002 0.00002 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00004 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00028 -0.00008 -0.00018 0.00011 0.00003 -0.00013 0.00003 0.00005 -0.00008 0.00003 -0.00012 0.00011 0.00001 -0.00005 -0.00001 0.00006 0.00017 0.00016 -0.00024 -0.00005 -0.00021 0.00017 -0.00001 0.00000 0.00001 0.00029 -0.00012 -0.00007 -0.00017 -0.00017 0.00026 -0.00008 0.00020 -0.00012 0.00003 0.00007 -0.00010 0.00006 0.00004 -0.00011 -0.00003 0.00000 0.00003 0.00007 -0.00002 -0.00005 0.00004 -0.00009 0.00005 0.00007 -0.00008 0.00001 0.00006 -0.00006 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00064 -0.00016 -0.00025 0.00023 0.00089 0.00074 0.00058 0.00050 0.00035 0.00019 -0.00018 -0.00014 0.00021 0.00025 -0.00024 -0.00028 -0.00015 -0.00019 -0.00003 0.00009 -0.00012 -0.00011 0.00001 -0.00020 -0.00011 0.00039 -0.00003 0.00048 -0.00042 -0.00005 -0.00048 -0.00012 -0.00005 0.00003 0.00002 0.00010 -0.00033 -0.00077 0.00050 0.00042 0.00034 0.00001 0.00075 0.00042 -0.00019 -0.00072 0.00024 -0.00029 0.00141 0.00115 0.00169 0.00144 0.00173 0.00148 0.00104 0.00079 0.00097 0.00071 0.00106 0.00080 -0.00014 -0.00013 0.00011 0.00012 0.00012 0.00002 -0.00013 -0.00023 -0.00026 -0.00035 0.00000 -0.00010 0.00024 0.00008 -0.00002 -0.00018 -0.00004 0.00000 -0.00005 -0.00002 0.00008 -0.00002 0.00019 0.00008 0.00002 0.00003 0.00011 0.00012 0.00003 -0.00006 0.00019 0.00010 -0.00001 -0.00005 -0.00005 -0.00009 -0.00001 0.00003 0.00009 0.00014 -0.00001 -0.00011 -0.00002 -0.00012 -0.00001 0.00009 0.00008 0.00018 2.39123 2.40049 2.61814 2.82442 2.67119 2.69899 2.83449 2.71192 2.64208 2.61591 1.92756 2.63353 2.56577 2.64911 2.72003 2.88201 2.08372 2.08207 2.88270 2.08103 2.08269 2.67988 2.67998 2.68092 2.68052 2.05378 2.66982 2.07118 2.67008 2.07184 2.67010 2.07136 2.67007 2.07066 2.67325 2.07076 2.67312 2.07104 2.67337 2.07111 2.67313 2.07111 2.07119 2.07135 2.11177 2.09132 2.07941 2.02979 2.21388 2.03940 1.86817 2.17885 2.23616 1.81581 2.21808 2.11860 1.94639 1.83407 2.28535 2.16376 1.97349 1.85275 1.85146 1.93448 1.93327 1.91478 2.12088 2.12409 2.03815 1.97135 1.85671 1.84600 1.93439 1.93101 1.92106 2.13962 2.20299 1.94055 2.09969 2.09988 2.08360 2.09966 2.10168 2.08180 1.96033 2.15104 2.17182 2.09942 2.08029 2.10341 2.09938 2.08071 2.10303 2.10046 2.07879 2.10388 2.10013 2.07836 2.10462 2.09665 2.09226 2.09427 2.09658 2.09260 2.09399 2.09684 2.09202 2.09431 2.09733 2.09194 2.09392 2.09072 2.09632 2.09614 2.08980 2.09678 2.09660 0.04236 -3.11701 -3.13954 -0.01573 1.53662 -0.58799 -2.62433 -1.56493 2.59364 0.55731 3.13663 0.00705 -0.04453 3.10908 0.03091 -3.12273 -3.12747 0.00208 1.55154 -0.57436 -2.61714 -1.57499 2.58229 0.53951 3.13313 -0.00242 -0.02533 3.12230 0.00097 3.14125 -3.13694 0.00334 -0.00110 -3.14078 3.13665 -0.00303 3.12521 -0.00007 0.00072 3.14037 -3.12692 0.01587 -0.00057 -3.14097 0.00142 3.13670 3.14148 -0.00643 1.57466 -1.57158 -2.63055 0.50641 -0.50084 2.63611 1.56416 -1.58735 -2.63748 0.49420 -0.50141 2.63027 3.13926 -0.01458 0.00227 3.13161 -3.13866 0.01498 -0.00166 -3.13121 3.13337 -0.01920 0.00158 3.13219 -3.13311 0.02165 -0.00133 -3.12975 -0.00218 3.14146 -3.13137 0.01227 0.00097 3.13983 3.13037 -0.01396 -0.00172 -3.13964 -3.13217 0.01310 0.00123 3.14028 3.12945 -0.01468 0.00147 -3.13902 3.14101 0.00053 -0.00086 3.13962 -3.13972 0.00077 0.00160 -3.13849 3.13951 -0.00058 -0.00136 3.13873 -3.14041 -0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000022 0.005908 0.001403 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.184522e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 9 11 11 11 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 10 12 7 9 10 10 11 12 8 15 30 7 15 8 12 13 26 27 14 28 29 16 17 18 19 31 20 32 21 33 22 34 23 35 24 36 24 37 25 38 25 39 40 41 1.2653 1.2702 1.3855 1.4947 1.4136 1.4282 1.5 1.435 1.398 1.3843 1.02 1.3935 1.3577 1.4019 1.4394 1.5251 1.1027 1.1018 1.5254 1.1012 1.1021 1.4181 1.4181 1.4187 1.4184 1.0868 1.4128 1.096 1.413 1.0964 1.4129 1.0961 1.4129 1.0957 1.4146 1.0958 1.4145 1.0959 1.4147 1.096 1.4146 1.096 1.096 1.0961 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 10 10 11 8 8 15 7 3 3 6 5 5 7 3 3 3 13 13 26 1 1 3 4 4 4 14 14 28 2 2 4 9 9 16 11 11 18 5 5 6 13 13 20 13 13 21 14 14 22 14 14 23 16 16 24 17 17 24 18 18 25 19 19 25 20 20 21 22 22 23 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 10 10 11 12 12 15 30 30 15 6 8 8 7 12 12 13 26 27 26 27 27 3 4 4 14 28 29 28 29 29 4 8 8 16 17 17 18 19 19 6 31 31 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 24 37 37 25 38 38 25 39 39 21 40 40 23 41 41 120.9792 119.8286 119.1517 116.2924 126.8446 116.8564 107.0366 124.8362 128.1268 104.0366 127.0933 121.3803 111.5194 105.0872 130.9417 123.9711 113.0626 106.1455 106.0945 110.8406 110.7803 109.699 121.5185 121.7012 116.7766 112.9339 106.3886 105.7718 110.8426 110.6485 110.0535 122.5959 126.2107 111.1926 120.3018 120.3104 119.3873 120.298 120.4153 119.2845 112.3203 123.2455 124.4341 120.2838 119.1928 120.5196 120.2834 119.221 120.4919 120.3437 119.1103 120.5431 120.3255 119.0847 120.5854 120.1293 119.8785 119.9921 120.1247 119.8981 119.977 120.1401 119.865 119.9945 120.1673 119.8602 119.9724 119.7913 120.1099 120.0988 119.7389 120.1356 120.1254 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 7 7 7 10 10 10 7 7 9 9 11 11 12 12 10 10 10 12 12 12 10 10 11 11 15 15 30 30 8 8 30 30 15 15 7 7 3 3 6 6 5 5 7 7 3 3 26 26 27 27 4 4 28 28 29 29 9 9 17 17 9 9 16 16 11 11 19 19 11 11 18 18 13 13 32 32 13 13 33 33 14 14 34 34 14 14 35 35 16 16 36 36 17 17 37 37 18 18 38 38 19 19 39 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 8 8 8 8 15 15 15 15 7 7 15 15 8 8 8 8 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 6 8 6 8 13 26 27 13 26 27 1 4 1 4 1 3 1 3 14 28 29 14 28 29 2 8 2 8 7 12 7 12 6 31 6 31 3 8 5 31 5 12 5 12 2 4 2 4 16 17 16 17 16 17 18 19 18 19 18 19 20 32 20 32 21 33 21 33 22 34 22 34 23 35 23 35 24 36 24 36 24 37 24 37 25 38 25 38 25 39 25 39 21 40 21 40 20 40 20 40 23 41 23 41 22 41 22 2.4641 -178.5822 -179.8679 -0.9142 87.9909 -33.7317 -150.396 -89.6926 148.5848 31.9205 179.7259 0.4121 -2.5635 178.1228 1.7846 -178.903 -179.1821 0.1303 88.8988 -32.9135 -149.9442 -90.234 147.9537 30.923 179.5215 -0.1611 -1.45 178.8674 0.0796 179.9831 -179.7056 0.1979 -0.0602 -179.9548 179.7157 -0.179 179.0799 0.0401 0.013 179.9061 -179.1787 0.9092 -0.0758 -179.9879 0.0921 179.7607 179.9798 -0.3516 90.1407 -90.1106 -150.8161 28.9326 -28.7953 150.9533 89.5598 -90.9932 -151.1716 28.2754 -28.7894 150.6576 179.8746 -0.8277 0.1236 179.4213 -179.8386 0.857 -0.0876 -179.3921 179.5438 -1.0802 0.0906 179.4666 -179.5277 1.2363 -0.0751 -179.3112 -0.1228 179.9922 -179.4112 0.7039 0.0508 179.9003 179.3463 -0.8041 -0.1 -179.8895 -179.467 0.7435 0.0691 179.9284 179.2936 -0.8471 0.0848 -179.8495 179.9696 0.0353 -0.0488 179.8855 -179.8983 0.036 0.0927 -179.8156 179.8819 -0.0263 -0.0773 179.831 -179.9365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2288999999998 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4.623579 6.940981 7.866743 6.695452 6.019154 7.584856 5.485509 3.854258 4.911596 7.553467 2.456494 7.948321 7.228344 8.227546 1.412948 2.826358 7.617046 8.571304 0.000000 4.578778 5.759087 5.994234 4.633668 7.663159 7.909656 6.679629 6.482060 6.712386 4.894594 3.854928 5.524486 6.507129 2.456066 8.393603 5.791129 7.406600 2.825849 1.412944 6.101193 7.651366 2.446967 0.000000 5.710027 8.372403 5.138267 6.742098 7.358164 5.789872 5.706833 6.731795 4.363093 5.724392 7.628875 7.288183 2.838027 7.392911 6.823981 2.450224 2.450220 8.101638 6.834857 1.414640 1.414534 8.286197 7.053461 0.000000 5.629331 5.692417 6.717236 5.144799 7.759484 8.336494 7.158408 6.731429 7.599073 5.691688 4.365362 5.721664 7.377930 2.839982 8.614548 6.798375 8.112463 2.450534 2.450746 7.025498 8.303787 1.414690 1.414553 7.794241 0.000000 3.776081 6.105892 2.089601 4.473739 4.623055 2.613271 2.600490 3.977061 1.102659 3.328222 5.779192 4.853695 2.176750 6.566176 3.950870 3.420005 2.699176 7.531239 6.706123 4.596447 4.088885 8.484785 7.762162 4.864980 8.591687 0.000000 2.413999 6.094552 2.088301 3.970696 5.526932 3.970405 3.321864 4.485321 1.101797 2.572879 4.940131 4.855183 2.175339 5.677208 5.235749 2.697124 3.419187 6.862344 5.569953 4.086938 4.595427 7.783779 6.672927 4.863463 7.704394 1.802457 0.000000 2.363525 3.776690 3.923769 2.096365 5.778794 6.050759 4.666212 4.429655 4.926556 2.540515 1.101242 3.330834 5.697093 2.176003 6.562755 5.621097 6.873002 3.420648 2.698721 6.735825 7.811042 4.597038 4.088434 7.753889 4.865624 5.740932 4.629679 0.000000 3.748779 2.379263 4.470192 2.088842 5.070986 6.019682 4.693076 3.928496 5.794031 3.321290 1.102132 2.534943 6.588712 2.174228 6.150482 6.743957 7.538647 2.695456 3.418723 7.797136 8.494090 4.084641 4.593758 8.612771 4.861780 6.460489 5.776413 1.805488 0.000000 6.222043 3.032024 4.490251 4.280971 1.020014 3.261358 3.209561 2.150360 5.713217 4.959516 5.423126 2.934618 6.365355 6.083133 2.168011 7.378494 6.343531 5.998563 7.173676 8.242105 7.331151 7.018960 8.046030 8.223914 7.981005 5.637580 6.497591 6.242684 5.258662 0.000000 6.807119 5.284830 4.543328 5.603600 2.178762 2.166426 3.223707 3.279243 5.162888 5.627645 7.032062 4.662044 5.662258 7.722649 1.086803 6.956991 5.198977 7.919681 8.513949 7.719366 6.183320 8.857373 9.392394 7.385539 9.553238 4.667700 6.124338 7.640285 7.163639 2.612051 0.000000 2.732193 6.846225 3.423917 4.627417 6.760145 5.420424 4.660932 5.628099 2.745944 3.361941 5.203628 5.713150 2.174536 5.268906 6.609492 1.096013 3.438302 6.426114 4.601106 2.184017 3.922549 6.940842 5.297218 3.446487 6.449300 3.740820 2.483792 4.936898 6.266881 7.668623 7.515194 0.000000 5.267240 6.866998 3.424015 5.621916 4.856576 2.804141 3.379902 4.614502 2.746750 4.691677 6.977609 5.706831 2.175122 7.341650 3.905651 3.438824 1.096363 8.024455 7.394760 3.922829 2.184162 8.690816 8.113463 3.446615 8.735069 2.486758 3.741279 7.216904 7.705935 5.800780 4.315269 4.337895 0.000000 5.216070 2.669920 5.626247 3.414383 5.443421 6.760778 5.576897 4.595158 6.979837 4.675443 2.745200 3.306959 7.338981 2.174195 6.641392 7.383632 8.019044 1.096115 3.437611 8.092614 8.676670 2.184491 3.921900 8.713090 3.447005 7.709738 7.225374 3.741140 2.481433 5.385210 7.545523 7.112094 8.241209 0.000000 2.637116 5.278948 4.562115 3.437243 6.949206 6.846476 5.540897 5.598935 5.156555 3.313408 2.746869 4.717700 5.268949 2.173401 7.547674 4.619123 6.443918 3.437112 1.095740 5.349131 6.985523 3.922011 2.184627 6.509403 3.447034 6.213478 4.871351 2.484341 3.740242 7.509362 8.613688 3.862755 7.119298 4.335752 0.000000 5.055421 8.519241 5.434686 6.574411 8.250136 6.886665 6.386231 7.307609 4.728892 5.518099 7.082555 7.478850 3.446587 6.689109 7.987555 2.176970 3.922328 7.570526 5.780650 1.095795 3.441096 7.653004 5.889329 2.179853 6.875888 5.548192 4.788747 6.995134 8.162045 9.108523 8.746983 2.515303 5.018615 8.381245 5.281767 0.000000 6.774244 8.537978 5.435631 7.311635 6.776974 5.086476 5.520394 6.558859 4.729459 6.418376 8.476152 7.475800 3.446973 8.424354 5.943482 3.922541 2.177452 8.972090 8.187001 3.441147 1.095942 9.274968 8.518431 2.179716 9.060848 4.791007 5.547544 8.759257 9.316721 7.601400 6.211895 5.018484 2.515596 9.362709 7.984858 4.347353 0.000000 6.706408 5.011903 7.309603 5.432753 7.320076 8.457205 7.364010 6.560714 8.464110 6.395325 4.729786 5.486391 8.409388 3.447797 8.387280 8.147318 8.971026 2.177112 3.922329 8.469911 9.265333 1.095975 3.440874 9.028116 2.180073 9.315360 8.738122 5.548723 4.785691 7.260059 9.223394 7.934847 9.377444 2.515766 5.017976 8.523676 9.885868 0.000000 4.967596 6.776605 6.525135 5.447984 8.503940 8.527662 7.338154 7.302135 7.033843 5.477355 4.730957 6.439195 6.676286 3.447388 9.125159 5.755712 7.593890 3.921824 2.177058 5.897956 7.701990 3.440747 1.095977 6.920982 2.179713 8.118637 6.915215 4.789888 5.545786 8.955115 10.119815 5.217333 8.407726 5.017869 2.516201 5.496454 8.590751 4.347429 0.000000 6.693126 9.250858 6.201863 7.697677 8.256168 6.758185 6.720405 7.685567 5.459111 6.738965 8.517988 8.219064 3.934047 8.145615 7.720785 3.443454 3.443412 8.769460 7.506941 2.181305 2.181090 8.802022 7.545793 1.096021 8.217057 5.940432 5.938928 8.667685 9.507277 9.079057 8.218794 4.353329 4.353301 9.421667 7.234369 2.512237 2.511771 9.487303 7.315057 0.000000 6.612090 6.675081 7.674284 6.208912 8.657129 9.221160 8.099913 7.691877 8.485806 6.706932 5.461460 6.737449 8.126977 3.936088 9.483342 7.460106 8.782043 3.443987 3.444045 7.506138 8.821225 2.181697 2.181465 8.212367 1.096107 9.486863 8.611292 5.941015 5.936979 8.850554 10.383315 7.159484 9.449348 4.354169 4.354094 7.251718 9.525894 2.512886 2.512215 8.503762 0.000000 0.2706476 0.1831969 0.1306655 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= 272 272 272 272 272 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 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= 16653 NPrTT= 86478 LenC2= 14448 LenP2D= 45306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.04D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 270 270 270 270 270 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1101.25816739049 -1100.97526385794 0.282903532552 -1101.56230561129 -0.587041753353 -1101.64460391483 -0.082298303545 -1101.67566840487 -0.031064490033 -1101.68568955590 -0.010021151030 -1101.68684918911 -0.001159633214 -1101.68693107516 -0.000081886048 -1101.68694950626 -0.000018431103 -1101.68688929141 0.000060214854 -1101.68689408498 -0.000004793574 -1101.68689081656 0.000003268423 -1101.68689537713 -0.000004560573 -1101.68689553384 -0.000000156709 -1101.68689554087 -0.000000007032 -1101.68689554127 -0.000000000395 -1101.68689554134 -0.000000000075 -1101.68689554140 -0.000000000063 -1101.68689554 18 1.097100055890e+03 -6.786819639469e+03 2.478147020018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.35181929e-01 7.50865218e-01 9.19740321e-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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007471300 -0.052201549 -0.041724358 -0.064630363 0.037621182 0.029031936 -0.002627834 0.007931863 0.007453621 0.011292276 -0.000698264 -0.002575166 0.011915526 -0.015393339 -0.012128454 0.000637219 0.004516986 0.003302501 -0.015922118 0.011604041 0.006325109 0.008093365 -0.007661607 -0.005382425 0.002988067 0.005912497 -0.014791572 0.011793876 0.048966162 0.031085565 -0.003546151 0.008979939 -0.012411835 0.056096532 -0.029262426 -0.025075285 0.000919116 0.006084119 -0.007601095 0.000343477 0.006575179 -0.007759288 -0.002991676 -0.009775927 -0.008472496 -0.006088720 -0.003862516 -0.006663660 0.005312342 0.006625738 0.002051241 -0.003910108 0.008055597 0.003246842 0.004208841 -0.004697514 -0.007163729 -0.005031465 -0.008550767 -0.000417240 0.006147656 0.001734827 0.007865947 -0.004722915 0.002440163 0.008471920 0.002835076 -0.009394483 -0.001271660 0.002008586 -0.007957268 0.006746131 -0.003259253 -0.007617016 0.006639143 -0.008621427 -0.002704886 0.003386022 -0.002305657 0.004163196 0.009484295 0.004339060 0.002967665 0.009197385 0.008799063 -0.004746359 0.003206819 -0.006070962 0.008886674 0.007329882 0.000270386 0.001257418 0.001179872 -0.000387936 0.000300148 -0.002142692 0.000948203 0.002971061 -0.000795162 -0.000579196 0.002284279 -0.000797812 0.000456779 0.000353068 -0.002345466 -0.002095225 -0.004454222 -0.000420773 0.003360470 0.000468977 0.003841313 -0.002868579 0.001047695 0.004124011 0.000996096 -0.005000275 -0.000763223 0.001139261 -0.003898143 0.003356170 -0.001770388 -0.003871914 0.003377665 0.064630363 0.013717470 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1101.70138375893 -1101.70142815103 -0.000044392098 -1101.70145664670 -0.000028495672 -1101.70145823389 -0.000001587193 -1101.70145799851 0.000000235380 -1101.70146161911 -0.000003620591 -1101.70146221446 -0.000000595354 -1101.70146222604 -0.000000011578 -1101.70146222656 -0.000000000525 -1101.70146222669 -0.000000000128 -1101.70146222669 0.000000000006 -1101.70146223 11 1.096399787787e+03 -6.724859957908e+03 2.447522726076e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S 1.13249 0.85919 0.96806 0.87249 1.29701 1.04209 1.04777 0.42930 0.29726 0.33782 1.13252 0.85917 0.97149 0.87071 1.11549 1.14702 1.11236 0.28953 0.37999 0.39098 1.15916 0.83101 0.82383 0.71141 0.96765 1.03886 1.08924 0.07631 0.17509 0.26805 1.15929 0.83091 0.82771 0.73448 0.95831 1.02550 1.07291 0.11126 0.19455 0.29787 1.15917 0.83107 0.83566 0.72447 0.99372 1.04706 1.07551 0.10092 0.26817 0.33327 1.15981 0.83026 0.88729 0.76962 1.09492 0.91315 0.90189 0.26601 0.09749 0.17964 1.17425 0.81406 0.76585 0.31855 0.89769 0.85625 0.85188 0.04498 0.04841 0.11156 1.17414 0.81404 0.74556 0.36325 0.93349 0.84884 0.87377 -0.04148 0.05937 0.12731 1.17428 0.81414 0.72983 0.74340 0.81415 0.90499 0.93298 0.12202 0.15377 0.18305 1.17443 0.81439 0.78778 0.14746 0.84145 0.84086 0.82406 0.13077 0.07072 0.11097 1.17428 0.81413 0.72929 0.73987 0.77774 0.93923 0.93473 0.08594 0.17863 0.19296 1.17446 0.81399 0.78654 0.19936 0.90516 0.81079 0.79883 0.06309 0.12464 0.14609 1.17440 0.81400 0.75602 0.37691 0.83388 0.89388 0.85543 0.04334 -0.17847 -0.05936 1.17441 0.81400 0.75632 0.37726 0.81791 0.90266 0.86013 0.09183 -0.21193 -0.07616 1.17440 0.81422 0.77887 0.43111 0.82245 0.88452 0.86127 0.10124 0.16211 0.18072 1.17440 0.81403 0.75440 0.56242 0.82812 0.90430 0.87622 0.21736 0.03817 0.21271 1.17440 0.81403 0.75388 0.56212 0.81812 0.93830 0.85351 0.18270 0.17969 0.10636 1.17440 0.81403 0.75401 0.56318 0.80173 0.94880 0.85873 0.17405 0.19231 0.10300 1.17440 0.81403 0.75435 0.56188 0.81345 0.91204 0.88333 0.21283 0.03971 0.21517 1.17442 0.81414 0.75547 0.52380 0.81972 0.92930 0.85495 0.14929 0.14477 0.06404 1.17442 0.81415 0.75521 0.52321 0.82834 0.90568 0.87025 0.20642 -0.02840 0.18396 1.17442 0.81415 0.75505 0.52399 0.81398 0.91329 0.87704 0.21561 -0.03615 0.18339 1.17442 0.81414 0.75511 0.52389 0.80572 0.93732 0.86122 0.15635 0.14868 0.05599 1.17443 0.81417 0.75618 0.53395 0.81741 0.91854 0.86360 0.14614 0.07771 0.13297 1.17443 0.81417 0.75600 0.53255 0.80735 0.92352 0.86883 0.18139 0.05555 0.12282 0.50984 0.24601 0.50759 0.23914 0.50808 0.23852 0.50798 0.24124 0.48229 0.17549 0.51003 0.21800 0.51282 0.22421 0.51305 0.22502 0.51277 0.22173 0.51280 0.22227 0.51601 0.25844 0.51617 0.25951 0.51622 0.25994 0.51624 0.26028 0.51601 0.25605 0.51617 0.25735 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 N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.283478 -0.269267 -0.140616 -0.212788 -0.369009 -0.100072 0.116537 0.101708 -0.572606 0.257117 -0.566806 0.177035 0.489963 0.493570 -0.210911 -0.382129 -0.383104 -0.384240 -0.381186 -0.229901 -0.233234 -0.234762 -0.232833 -0.235091 -0.236610 0.244147 0.253268 0.253405 0.250775 0.342218 0.271971 0.262971 0.261929 0.265497 0.264936 0.225546 0.224326 0.223840 0.223477 0.227933 0.226475 0.00000 7.40131258e-01 8.39800345e-01 8.98136541e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8812 2.1346 2.2828 3.6478 -148.9558 -122.1780 -139.0603 8.2953 2.6327 4.2950 -12.2244 14.5533 -2.3289 8.2953 2.6327 4.2950 6.8271 35.6165 17.3877 32.0446 -7.9371 40.8113 4.5180 23.4810 56.7808 13.0852 -6736.9607 -3387.3701 -1137.8757 21.9787 -18.6011 149.9948 194.5006 -15.5127 22.8228 -1757.9703 -1128.4738 -744.8042 -93.4063 83.8354 5.3381 0 -1101.7014622 8.078E-9 4.387E-5 -9.0885579,10.8200568,-1.7314989,6.1673333,1.9573829,3.1931906 C01 [X(C19H16N4O2)] 0.7401313 0.8398003 0.8981365 @ 0.000000283 -0.000086745 -0.000051164 -0.000143225 0.000049740 0.000016080 0.000077030 0.000005931 0.000023710 0.000008650 -0.000103604 -0.000121524 0.000057092 0.000085930 0.000050131 0.000046261 -0.000008252 0.000037998 -0.000134938 -0.000013375 -0.000084338 -0.000060085 -0.000147720 -0.000075739 -0.000028997 0.000038499 -0.000024356 0.000016951 0.000112721 0.000061861 0.000015168 0.000073677 -0.000013694 0.000183574 0.000063388 0.000118355 -0.000025217 0.000001140 -0.000035420 -0.000010012 0.000029266 -0.000011386 -0.000012375 0.000009837 0.000015116 0.000025710 0.000004019 0.000021527 0.000028020 -0.000046620 0.000041468 -0.000026486 -0.000030862 0.000006498 -0.000008244 -0.000026762 0.000035912 0.000003253 0.000003383 0.000008597 -0.000011887 0.000014361 -0.000012893 0.000005652 -0.000001646 -0.000006320 0.000004053 0.000017530 -0.000004555 -0.000009084 -0.000018261 -0.000018421 -0.000011768 0.000007498 -0.000003002 0.000020646 -0.000014519 0.000008720 -0.000026202 -0.000014980 0.000012571 0.000009375 -0.000019069 0.000013017 0.000000496 -0.000000090 0.000038280 0.000019776 0.000006226 -0.000003218 0.000006323 0.000002956 0.000005708 -0.000004796 -0.000003662 -0.000009477 -0.000005873 -0.000001357 -0.000009059 0.000013920 0.000003000 0.000001000 -0.000004693 0.000008204 -0.000007740 -0.000005358 -0.000001994 -0.000006539 0.000001117 -0.000006257 -0.000006555 -0.000002917 0.000006542 -0.000001350 -0.000005528 0.000003036 -0.000006258 -0.000007669 -0.000005729 -0.000005336 0.000002004 0.000004622 0.000001794 316.2288999999998 AuxInfo=1/0/N:24,25,20,21,22,23,16,17,18,19,9,11,15,13,14,8,7,12,10,5,6,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1/rA:41O1O1NNNN2C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s5s7;s3;s1s3s4;s4;s2s4s8;s9;s11;s5s6;s13;s13;s14;s14;s16;s17;s18;s19;s20s21;s22s23;s9;s9;s11;s11;s5;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000250782 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H16N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2288999999998 0 1 AuxInfo=1/0/N:24,25,20,21,22,23,16,17,18,19,9,11,15,13,14,8,7,12,10,5,6,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1/rA:41O1O1NNNN2C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s5s7;s3;s1s3s4;s4;s2s4s8;s9;s11;s5s6;s13;s13;s14;s14;s16;s17;s18;s19;s20s21;s22s23;s9;s9;s11;s11;s5;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7873.inp" -scrdir="/scratch/" chk=000250782-Freq.chk nprocshared=4 mem=3GB #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 000250782 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000195 0.000043 0.024947 0.005515 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.089300e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2079.2359951166 282 664 282 87 87 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 0 316.2288999999998 AuxInfo=1/0/N:24,25,20,21,22,23,16,17,18,19,9,11,15,13,14,8,7,12,10,5,6,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1/rA:41O1O1NNNN2C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s5s7;s3;s1s3s4;s4;s2s4s8;s9;s11;s5s6;s13;s13;s14;s14;s16;s17;s18;s19;s20s21;s22s23;s9;s9;s11;s11;s5;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.727670 0.000000 2.338663 4.197360 0.000000 2.353759 2.374104 2.420140 0.000000 5.444615 3.106074 3.549714 3.740689 0.000000 4.819748 4.726898 2.488078 4.129814 2.277585 0.000000 3.583572 3.691152 1.385501 2.747151 2.222620 1.393547 0.000000 4.083953 2.417758 2.430581 2.371632 1.398021 2.310954 1.401895 0.000000 2.812784 5.691606 1.494651 3.796495 4.713487 3.000560 2.507075 3.803049 0.000000 1.265329 3.708406 1.413571 1.428223 4.181842 3.747691 2.422013 2.818833 2.508096 0.000000 2.770822 2.809849 3.774210 1.499963 5.052852 5.629428 4.246319 3.757088 4.994974 2.487482 0.000000 3.697829 1.270178 2.927751 1.434994 2.581439 3.685803 2.508476 1.439441 4.422017 2.560659 2.500770 0.000000 3.493851 6.419916 2.519069 4.573542 5.387680 3.638199 3.336525 4.571735 1.525070 3.347603 5.676416 5.189882 0.000000 3.421987 3.480255 4.544148 2.521891 5.766972 6.363238 5.024425 4.542855 5.657886 3.313693 1.525410 3.339049 5.964233 0.000000 5.746748 4.403452 3.523241 4.527518 1.384300 1.357747 2.168702 2.237131 4.302525 4.551973 5.970600 3.654791 4.896418 6.686808 0.000000 3.407271 6.957354 3.374239 4.920659 6.448779 4.940440 4.407747 5.474727 2.553320 3.688404 5.714791 5.791647 1.418146 5.743943 6.138419 0.000000 4.801586 6.968915 3.374085 5.474125 5.394787 3.501450 3.689525 4.910360 2.553422 4.432644 6.697508 5.788105 1.418135 6.910003 4.650836 2.448674 0.000000 4.737750 3.369591 5.464564 3.371460 5.896289 6.888855 5.647472 4.893976 6.687938 4.408274 2.554023 3.657483 6.904684 1.418673 6.964296 6.758152 7.662363 0.000000 3.319086 4.803065 4.873513 3.385374 6.731764 6.937703 5.628598 5.453433 5.678700 3.646427 2.555322 4.447083 5.740555 1.418443 7.468573 5.191416 6.772624 2.448110 0.000000 4.665782 7.923119 4.623111 6.035574 7.354197 5.874257 5.486305 6.490330 3.852968 4.933706 6.752063 6.824487 2.455166 6.518483 6.994525 1.412794 2.826535 7.389741 5.813942 0.000000 5.763124 7.933896 4.623373 6.495030 6.450905 4.729527 4.928604 6.022691 3.853186 5.512462 7.602001 6.822068 2.455295 7.566224 5.734655 2.826603 1.412960 8.225092 7.260733 2.447557 0.000000 5.691256 4.632263 6.483644 4.623579 6.940981 7.866743 6.695452 6.019154 7.584855 5.485509 3.854258 4.911596 7.553467 2.456493 7.948321 7.228344 8.227546 1.412948 2.826357 7.617047 8.571304 0.000000 4.578778 5.759086 5.994234 4.633668 7.663158 7.909656 6.679629 6.482060 6.712385 4.894594 3.854928 5.524486 6.507129 2.456065 8.393603 5.791129 7.406600 2.825849 1.412944 6.101193 7.651366 2.446966 0.000000 5.710027 8.372403 5.138267 6.742098 7.358165 5.789872 5.706833 6.731795 4.363093 5.724392 7.628875 7.288183 2.838027 7.392911 6.823981 2.450224 2.450220 8.101638 6.834856 1.414640 1.414535 8.286197 7.053461 0.000000 5.629332 5.692417 6.717235 5.144799 7.759484 8.336494 7.158408 6.731429 7.599072 5.691689 4.365363 5.721665 7.377930 2.839982 8.614548 6.798375 8.112463 2.450534 2.450745 7.025498 8.303787 1.414690 1.414553 7.794240 0.000000 3.776081 6.105892 2.089601 4.473739 4.623055 2.613270 2.600490 3.977061 1.102660 3.328221 5.779192 4.853695 2.176750 6.566177 3.950870 3.420005 2.699176 7.531238 6.706123 4.596447 4.088885 8.484785 7.762162 4.864980 8.591687 0.000000 2.413999 6.094552 2.088301 3.970696 5.526932 3.970405 3.321864 4.485322 1.101798 2.572879 4.940131 4.855184 2.175339 5.677209 5.235749 2.697123 3.419187 6.862344 5.569953 4.086937 4.595426 7.783779 6.672927 4.863463 7.704394 1.802458 0.000000 2.363525 3.776690 3.923768 2.096365 5.778793 6.050759 4.666212 4.429655 4.926556 2.540515 1.101241 3.330833 5.697094 2.176003 6.562755 5.621097 6.873002 3.420647 2.698721 6.735826 7.811041 4.597038 4.088434 7.753889 4.865624 5.740933 4.629679 0.000000 3.748779 2.379263 4.470192 2.088842 5.070985 6.019681 4.693076 3.928497 5.794031 3.321290 1.102132 2.534943 6.588712 2.174228 6.150482 6.743957 7.538647 2.695456 3.418723 7.797136 8.494090 4.084641 4.593758 8.612771 4.861780 6.460489 5.776413 1.805488 0.000000 6.222043 3.032023 4.490250 4.280971 1.020014 3.261358 3.209562 2.150360 5.713217 4.959516 5.423125 2.934618 6.365355 6.083133 2.168011 7.378494 6.343531 5.998563 7.173675 8.242105 7.331150 7.018959 8.046029 8.223914 7.981005 5.637580 6.497591 6.242683 5.258662 0.000000 6.807119 5.284830 4.543328 5.603600 2.178762 2.166426 3.223706 3.279242 5.162888 5.627645 7.032062 4.662044 5.662258 7.722649 1.086803 6.956992 5.198977 7.919681 8.513949 7.719367 6.183320 8.857373 9.392393 7.385539 9.553239 4.667699 6.124338 7.640284 7.163639 2.612051 0.000000 2.732193 6.846225 3.423917 4.627417 6.760144 5.420424 4.660932 5.628099 2.745944 3.361941 5.203628 5.713150 2.174536 5.268907 6.609491 1.096012 3.438302 6.426114 4.601106 2.184017 3.922548 6.940842 5.297218 3.446487 6.449300 3.740820 2.483791 4.936898 6.266880 7.668622 7.515193 0.000000 5.267240 6.866998 3.424015 5.621916 4.856576 2.804142 3.379901 4.614502 2.746750 4.691677 6.977609 5.706831 2.175121 7.341651 3.905651 3.438824 1.096363 8.024456 7.394760 3.922829 2.184162 8.690817 8.113463 3.446616 8.735070 2.486758 3.741279 7.216904 7.705936 5.800780 4.315269 4.337894 0.000000 5.216070 2.669920 5.626247 3.414383 5.443421 6.760778 5.576897 4.595159 6.979837 4.675444 2.745201 3.306959 7.338982 2.174195 6.641392 7.383633 8.019045 1.096115 3.437611 8.092614 8.676670 2.184491 3.921900 8.713090 3.447006 7.709738 7.225374 3.741140 2.481432 5.385210 7.545524 7.112094 8.241209 0.000000 2.637116 5.278948 4.562114 3.437243 6.949205 6.846476 5.540897 5.598935 5.156555 3.313409 2.746869 4.717700 5.268950 2.173400 7.547674 4.619123 6.443919 3.437111 1.095740 5.349131 6.985523 3.922010 2.184626 6.509403 3.447034 6.213478 4.871351 2.484341 3.740241 7.509361 8.613687 3.862755 7.119298 4.335751 0.000000 5.055421 8.519241 5.434686 6.574411 8.250136 6.886665 6.386230 7.307609 4.728891 5.518099 7.082554 7.478850 3.446587 6.689109 7.987554 2.176969 3.922328 7.570525 5.780650 1.095794 3.441096 7.653004 5.889329 2.179853 6.875888 5.548192 4.788746 6.995133 8.162045 9.108522 8.746982 2.515303 5.018615 8.381245 5.281767 0.000000 6.774244 8.537978 5.435631 7.311635 6.776974 5.086476 5.520393 6.558859 4.729459 6.418376 8.476151 7.475800 3.446973 8.424354 5.943482 3.922541 2.177452 8.972090 8.187000 3.441147 1.095941 9.274968 8.518431 2.179716 9.060848 4.791007 5.547543 8.759257 9.316721 7.601399 6.211895 5.018484 2.515596 9.362709 7.984858 4.347353 0.000000 6.706408 5.011903 7.309602 5.432753 7.320075 8.457205 7.364010 6.560714 8.464109 6.395325 4.729786 5.486392 8.409388 3.447796 8.387280 8.147318 8.971026 2.177112 3.922329 8.469911 9.265333 1.095975 3.440873 9.028115 2.180073 9.315360 8.738122 5.548722 4.785690 7.260058 9.223393 7.934846 9.377444 2.515766 5.017975 8.523676 9.885868 0.000000 4.967596 6.776605 6.525135 5.447984 8.503940 8.527662 7.338154 7.302136 7.033843 5.477356 4.730957 6.439196 6.676287 3.447388 9.125159 5.755712 7.593890 3.921823 2.177058 5.897956 7.701990 3.440747 1.095977 6.920982 2.179713 8.118637 6.915215 4.789888 5.545785 8.955114 10.119815 5.217333 8.407726 5.017868 2.516200 5.496455 8.590751 4.347429 0.000000 6.693127 9.250858 6.201863 7.697677 8.256168 6.758185 6.720404 7.685567 5.459111 6.738965 8.517988 8.219065 3.934047 8.145616 7.720785 3.443454 3.443412 8.769460 7.506941 2.181305 2.181091 8.802023 7.545794 1.096020 8.217057 5.940432 5.938927 8.667685 9.507277 9.079057 8.218794 4.353328 4.353301 9.421667 7.234369 2.512237 2.511770 9.487303 7.315058 0.000000 6.612090 6.675081 7.674284 6.208912 8.657128 9.221160 8.099913 7.691877 8.485806 6.706933 5.461460 6.737449 8.126977 3.936087 9.483342 7.460106 8.782043 3.443987 3.444045 7.506138 8.821224 2.181697 2.181464 8.212366 1.096107 9.486863 8.611292 5.941015 5.936979 8.850553 10.383315 7.159484 9.449348 4.354169 4.354093 7.251719 9.525893 2.512886 2.512215 8.503762 0.000000 C19H16N4O2 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 0 316.2288999999998 AuxInfo=1/0/N:24,25,20,21,22,23,16,17,18,19,9,11,15,13,14,8,7,12,10,5,6,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1/rA:41O1O1NNNN2C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s5s7;s3;s1s3s4;s4;s2s4s8;s9;s11;s5s6;s13;s13;s14;s14;s16;s17;s18;s19;s20s21;s22s23;s9;s9;s11;s11;s5;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2706476 0.1831970 0.1306655 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= 16653 NPrTT= 86478 LenC2= 14448 LenP2D= 45306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.04D-03 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 270 270 270 270 270 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1101.27479197260 -1100.85964883602 0.415143136584 -1101.47871581459 -0.619066978571 -1101.68675707202 -0.208041257428 -1101.68925969409 -0.002502622066 -1101.70085918780 -0.011599493715 -1101.70133620260 -0.000477014799 -1101.70144076267 -0.000104560070 -1101.70146239278 -0.000021630107 -1101.70147028863 -0.000007895850 -1101.70147120489 -0.000000916260 -1101.70146967802 0.000001526862 -1101.70147638209 -0.000006704066 -1101.70147675847 -0.000000376380 -1101.70147677815 -0.000000019678 -1101.70147677916 -0.000000001010 -1101.70147677925 -0.000000000094 -1101.70147677927 -0.000000000019 -1101.70147678 18 1.096399708045e+03 -6.724859831859e+03 2.447522651918e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261052 IEndB= 261052 NGot= 402653184 MDV= 402488579 LenX= 402488579 LenY= 402408614 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652488 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 5.03D+02 1.35D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 2.87D+02 2.98D+00. 123 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 7.92D-01 6.16D-02. 123 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 6.37D-04 1.62D-03. 104 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 1.24D-07 2.62D-05. 18 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 1.53D-11 2.55D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 2.69D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 617 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.555 -9.106 257.948 4.067 -14.238 178.733 441.437 0.277 506.564 -1.266 -66.660 374.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8015.100S 2018-02-10T05:37:18.000+01:00 -18.75391 -18.75109 -14.08922 -14.07200 -14.06431 -14.02433 -10.04763 -10.02743 -9.99424 -9.99418 -9.96591 -9.94709 -9.93778 -9.91584 -9.91102 -9.90623 -9.90538 -9.90487 -9.90284 -9.90238 -9.90197 -9.90075 -9.90064 -9.89757 -9.89741 -0.99320 -0.97293 -0.95944 -0.90069 -0.86535 -0.83355 -0.77739 -0.77115 -0.73688 -0.70200 -0.69632 -0.67243 -0.66759 -0.64843 -0.64038 -0.61180 -0.60444 -0.58429 -0.55840 -0.54424 -0.53949 -0.53183 -0.52462 -0.49994 -0.47743 -0.46597 -0.45727 -0.45406 -0.43598 -0.42285 -0.41827 -0.41333 -0.41091 -0.40785 -0.40494 -0.39441 -0.38279 -0.37952 -0.37256 -0.37016 -0.36379 -0.35701 -0.35243 -0.34849 -0.34003 -0.32076 -0.31597 -0.31543 -0.30298 -0.29915 -0.29657 -0.29088 -0.26456 -0.26086 -0.24862 -0.23586 -0.22533 -0.22425 -0.22161 -0.21919 -0.21657 -0.20693 -0.08279 -0.04394 -0.03741 -0.03651 -0.03406 -0.03166 -0.02414 0.03540 0.06709 0.07340 0.07555 0.08635 0.09396 0.09638 0.10339 0.10573 0.10949 0.11995 0.13012 0.13148 0.13562 0.13833 0.14089 0.14385 0.15002 0.15355 0.15756 0.16139 0.16417 0.16755 0.17499 0.17876 0.18815 0.19385 0.19571 0.20755 0.21296 0.22309 0.22797 0.23391 0.23624 0.24303 0.24911 0.26158 0.26713 0.27221 0.27630 0.28037 0.28412 0.28777 0.29022 0.29332 0.29496 0.29855 0.31323 0.31893 0.32516 0.32951 0.33443 0.33843 0.34104 0.34670 0.34802 0.35049 0.35520 0.36096 0.36933 0.37086 0.37301 0.38189 0.38204 0.38742 0.39390 0.39626 0.39773 0.40075 0.40981 0.41127 0.41418 0.41777 0.42447 0.43125 0.43962 0.44933 0.45258 0.45886 0.46485 0.47167 0.48436 0.48471 0.49169 0.49622 0.50975 0.52190 0.52901 0.53418 0.54438 0.55477 0.57252 0.58358 0.58858 0.59414 0.61275 0.61591 0.62938 0.63415 0.64190 0.64522 0.66515 0.66962 0.67553 0.68279 0.68715 0.69566 0.70430 0.72071 0.73652 0.74228 0.74804 0.77382 0.77717 0.78470 0.79735 0.80670 0.82116 0.83628 0.84998 0.86610 0.86833 0.87932 0.91043 0.91730 0.92818 0.93834 0.95458 0.96963 0.98056 0.98851 1.00262 1.00663 1.01567 1.02274 1.02513 1.03941 1.06225 1.09961 1.10958 1.12525 1.13521 1.14426 1.14927 1.16039 1.18674 1.19334 1.19979 1.20433 1.26602 1.27973 1.30020 1.33836 1.34119 1.36722 1.40608 1.46140 1.48841 1.51190 1.55217 1.55910 1.73722 1.74744 22.27494 22.33034 22.34475 22.39011 22.46295 22.53485 22.53991 22.55664 22.56116 22.58527 22.61176 22.61719 22.65970 22.66376 22.67314 22.68691 22.70219 22.77917 22.78500 31.43955 31.48328 31.51228 31.54357 41.56340 41.57367 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 N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.283476 -0.269244 -0.140579 -0.212751 -0.369005 -0.100062 0.116487 0.101729 -0.572617 0.257093 -0.566802 0.176966 0.489926 0.493559 -0.210913 -0.382108 -0.383084 -0.384233 -0.381195 -0.229907 -0.233232 -0.234760 -0.232833 -0.235088 -0.236608 0.244150 0.253276 0.253402 0.250781 0.342217 0.271976 0.262967 0.261927 0.265507 0.264938 0.225550 0.224322 0.223838 0.223479 0.227931 0.226475 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N N N C C C C C C C C C C C C C C C C C C C -0.283476 -0.269244 -0.140579 -0.212751 -0.026788 -0.100062 0.116487 0.101729 -0.075191 0.257093 -0.062619 0.176966 0.489926 0.493559 0.061062 -0.119142 -0.121156 -0.118726 -0.116258 -0.004357 -0.008910 -0.010921 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