Gaussian 09 GINC-KIMIK2107 CBGUSER 000010657 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.16049999999996 0 1 AuxInfo=1/0/N:12,13,15,14,11,9,7,5,4,6,10,8,2,3,1/E:(1,2)/CRV:5.3,6.3,11.3,12.3/rA:39CCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s5s8;s4;s7s10;s6;s6;s8;s10;s1;s2;s3;s4;s4;s5;s5;s6;s7;s7;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10604.inp" -scrdir="/scratch/" chk=000010657.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000010657 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 4 16 5 6 17 7 8 18 10 19 20 9 21 22 12 13 23 11 24 25 9 14 26 11 15 27 28 29 30 31 32 33 34 35 36 37 38 39 1.5439 1.5528 1.5423 1.0998 1.5396 1.5302 1.0999 1.5436 1.5208 1.1011 1.5094 1.096 1.0973 1.4984 1.0961 1.0924 1.5259 1.5259 1.0959 1.5017 1.097 1.0973 1.3446 1.5034 1.0873 1.3436 1.5001 1.0868 1.0945 1.096 1.0951 1.0931 1.0976 1.092 1.0949 1.0954 1.0943 1.0952 1.0948 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 7 7 8 1 1 1 10 10 19 2 2 2 9 9 21 2 2 2 12 12 13 3 3 3 11 11 24 3 3 9 5 5 8 4 4 11 7 7 10 6 6 6 28 28 29 6 6 6 31 31 32 8 8 8 34 34 35 10 10 10 37 37 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 16 4 16 16 5 6 17 6 17 17 7 8 18 8 18 18 10 19 20 19 20 20 9 21 22 21 22 22 12 13 23 13 23 23 11 24 25 24 25 25 9 14 14 8 26 26 11 15 15 10 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 110.4626 113.3981 108.7807 109.6047 106.5857 107.7425 109.4484 113.3883 107.7585 109.5004 108.3553 108.2551 108.6016 112.9997 108.0218 113.3231 107.5695 106.0366 113.2916 109.0803 110.1851 108.0272 108.6366 107.4345 113.6096 109.5387 113.2654 107.0788 105.7584 107.2024 110.4706 110.4758 109.5485 110.7116 106.7876 108.7558 113.208 109.3677 110.6895 107.854 108.4471 107.0526 121.5732 117.8825 120.4927 124.1703 116.1061 119.7145 121.8673 116.1936 121.9384 123.681 116.4528 119.8585 112.7398 109.9398 111.2847 106.7523 108.5266 107.3564 113.8104 108.717 113.4618 105.4297 109.0283 105.7747 110.2636 112.139 110.7394 107.3319 108.7906 107.4369 112.1677 110.3341 110.2208 107.7311 107.7164 108.5489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3 3 3 4 4 4 16 16 16 2 2 2 4 4 4 16 16 16 2 2 2 3 3 3 16 16 16 1 1 1 6 6 6 17 17 17 1 1 1 5 5 5 17 17 17 1 1 1 8 8 8 18 18 18 1 1 7 7 18 18 1 1 19 19 20 20 2 2 21 21 22 22 2 2 2 13 13 13 23 23 23 2 2 2 12 12 12 23 23 23 3 3 24 24 25 25 3 3 14 14 3 3 3 9 9 9 4 4 15 15 4 4 4 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 9 9 9 9 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 15 5 6 17 5 6 17 5 6 17 7 8 18 7 8 18 7 8 18 10 19 20 10 19 20 10 19 20 9 21 22 9 21 22 9 21 22 12 13 23 12 13 23 12 13 23 11 24 25 11 24 25 11 24 25 9 14 9 14 9 14 11 15 11 15 11 15 8 26 8 26 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 10 27 10 27 10 27 5 26 5 26 34 35 36 34 35 36 7 27 7 27 37 38 39 37 38 39 60.4769 -176.947 -57.1532 -176.0413 -53.4652 66.3286 -56.183 66.3931 -173.8131 -172.0075 -45.3752 71.6054 62.3413 -171.0264 -54.0458 -53.9938 72.6385 -170.3808 -170.3496 69.2912 -48.4152 -46.399 -166.7583 75.5354 69.2024 -51.1569 -168.8632 -44.6536 -164.3375 76.047 -169.5184 70.7977 -48.8177 72.6018 -47.0821 -166.6975 176.0315 -61.1246 58.6638 -61.4212 61.4228 -178.7888 56.5213 179.3652 -60.8464 -46.0978 -166.3838 75.9044 -172.5434 67.1706 -50.5412 70.5801 -49.7059 -167.4177 14.5889 -168.0128 138.6708 -43.9309 -103.5567 73.8416 14.0789 -165.6354 135.0345 -44.6799 -108.7165 71.5692 14.3545 -164.5409 135.427 -43.4684 -110.4829 70.6217 70.4318 -170.588 -51.7784 -52.2745 66.7057 -174.4847 -170.5115 -51.5313 67.2783 -70.1242 172.7109 55.3266 52.5791 -64.5858 178.0299 169.6111 52.4461 -64.9381 14.3718 -164.6137 135.5158 -43.4697 -108.8757 72.1388 1.3991 -179.7431 -175.9321 2.9258 -51.865 -171.4057 68.5957 125.5627 6.0219 -113.9766 2.6787 -178.3686 -177.6234 1.3293 -179.0241 60.863 -59.0075 1.2618 -118.8511 121.2784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 9061 LenP2D= 30115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.31D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00406 0.00475 0.00478 0.00542 0.00714 0.00735 0.00862 0.01056 0.01162 0.01166 0.01275 0.01609 0.01662 0.02491 0.02614 0.03095 0.03530 0.03772 0.04010 0.04097 0.04518 0.04645 0.04897 0.04958 0.05057 0.05212 0.05270 0.05390 0.05482 0.05489 0.05580 0.05609 0.05711 0.05729 0.06044 0.07057 0.07073 0.07154 0.07227 0.09304 0.09448 0.09566 0.09799 0.10297 0.10568 0.14806 0.15404 0.15793 0.15894 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16018 0.16084 0.16134 0.16214 0.16731 0.17376 0.18046 0.18925 0.19697 0.21603 0.23168 0.24579 0.24992 0.25172 0.27269 0.27454 0.27827 0.28261 0.29638 0.29821 0.30148 0.30736 0.31402 0.31635 0.31722 0.32159 0.32661 0.33502 0.33605 0.33726 0.33806 0.33984 0.34004 0.34025 0.34106 0.34139 0.34173 0.34197 0.34208 0.34219 0.34257 0.34261 0.34266 0.34289 0.34339 0.34474 0.34527 0.34662 0.35102 0.35157 0.35442 0.53985 0.54346 RFO step: Lambda=-9.61284498D-08. 1 2 0.00057534 0.00000017 0.00000029 0.00000026 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.94173 2.94039 2.92484 2.10163 2.93036 2.95483 2.10564 2.93721 2.89032 2.10767 2.88059 2.09553 2.10399 2.86501 2.09384 2.09982 2.92722 2.92874 2.09755 2.86810 2.09359 2.10139 2.57269 2.87098 2.07951 2.57290 2.86601 2.07876 2.08971 2.09058 2.09151 2.08993 2.09016 2.08818 2.09523 2.08633 2.09237 2.08645 2.09505 2.09548 1.94011 1.98074 1.88574 1.90241 1.86429 1.88614 1.90616 1.99256 1.86380 1.96965 1.86864 1.85515 1.90367 1.97317 1.87836 1.96286 1.85907 1.88115 1.97931 1.92370 1.91412 1.89009 1.91114 1.84017 1.96492 1.91818 1.92112 1.89891 1.91274 1.84394 1.94786 1.98807 1.86114 1.92560 1.86182 1.87211 1.95320 1.92243 1.91079 1.90314 1.92378 1.84760 2.11841 2.04882 2.11554 2.17374 2.03630 2.07293 2.11952 2.02744 2.13618 2.16201 2.04193 2.07916 1.94769 1.93233 1.94164 1.87379 1.88207 1.88346 1.94642 1.92502 1.95599 1.87269 1.88046 1.87987 1.93957 1.94021 1.95504 1.88454 1.85994 1.88085 1.95326 1.94124 1.93784 1.88637 1.88384 1.85745 1.06740 -2.99251 -0.94762 -3.06401 -0.84073 1.20416 -0.97281 1.25046 -2.98783 -2.96679 -0.76923 1.30615 1.12038 -2.96524 -0.88986 -0.91352 1.28405 -2.92376 -2.98558 1.17534 -0.84312 -0.81327 -2.93554 1.32919 1.20663 -0.91563 -2.93409 -0.80446 -2.92417 1.33512 -3.04060 1.12287 -0.90102 1.20746 -0.91226 -2.93615 3.05022 -1.03818 1.02335 -1.04278 1.15202 -3.06964 1.00034 -3.08805 -1.02652 -0.83527 -2.95542 1.30300 -3.03877 1.12427 -0.90050 1.18737 -0.93277 -2.95754 0.22201 -2.95009 2.38750 -0.78459 -1.85175 1.25934 0.23771 -2.89402 2.37867 -0.75306 -1.90640 1.24506 0.27701 -2.84229 2.40766 -0.71164 -1.86727 1.29661 1.21236 -2.98476 -0.89051 -1.01647 1.06959 -3.11934 -3.04437 -0.95831 1.13594 -1.12902 3.07516 0.98087 1.07747 -1.00153 -3.09582 3.09894 1.01994 -1.07435 0.26146 -2.86633 2.39268 -0.73510 -1.86939 1.28601 0.02960 -3.13471 -3.08032 0.03855 -0.93815 -3.03768 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0.00094 0.00087 0.00011 -0.00005 0.00010 -0.00001 -0.00008 0.00009 -0.00007 -0.00008 -0.00001 0.00006 0.00012 -0.00002 -0.00003 0.00021 0.00001 -0.00001 0.00002 -0.00011 -0.00005 0.00000 0.00006 -0.00002 -0.00007 0.00000 0.00003 -0.00003 0.00002 0.00003 0.00003 0.00008 0.00004 0.00001 0.00015 0.00001 0.00000 0.00006 0.00001 0.00006 0.00001 -0.00001 -0.00003 0.00008 -0.00003 -0.00009 0.00002 0.00004 0.00011 0.00029 0.00001 -0.00032 0.00004 -0.00013 0.00013 0.00004 -0.00001 -0.00004 0.00004 -0.00016 -0.00003 -0.00005 -0.00005 -0.00009 0.00007 0.00016 -0.00010 0.00007 -0.00006 0.00002 -0.00005 0.00013 -0.00016 0.00006 0.00020 -0.00013 -0.00003 0.00009 -0.00003 -0.00007 0.00011 -0.00001 -0.00005 0.00005 0.00007 -0.00017 0.00011 -0.00003 -0.00006 0.00010 0.00002 -0.00004 0.00002 0.00000 -0.00012 0.00012 -0.00016 0.00018 0.00004 0.00000 0.00003 -0.00010 0.00000 -0.00006 0.00011 -0.00003 0.00013 -0.00017 -0.00003 0.00001 -0.00009 0.00001 0.00010 0.00001 -0.00003 -0.00006 -0.00002 -0.00001 0.00002 0.00012 -0.00008 -0.00020 -0.00019 -0.00016 -0.00028 -0.00027 -0.00008 -0.00020 -0.00019 0.00007 0.00014 -0.00004 0.00004 0.00012 -0.00006 0.00003 0.00011 -0.00007 0.00008 0.00025 0.00012 0.00004 0.00021 0.00007 0.00004 0.00021 0.00007 -0.00010 -0.00010 -0.00027 -0.00032 -0.00033 -0.00050 0.00000 -0.00001 -0.00018 -0.00021 -0.00048 -0.00021 -0.00009 -0.00035 -0.00008 -0.00030 -0.00057 -0.00030 0.00004 0.00012 0.00004 -0.00009 0.00000 -0.00008 0.00011 0.00019 0.00011 0.00011 0.00043 0.00028 0.00060 0.00021 0.00052 -0.00010 0.00007 -0.00025 -0.00008 -0.00007 0.00009 0.00029 0.00012 0.00033 0.00015 0.00047 0.00030 0.00086 0.00088 0.00090 0.00101 0.00103 0.00105 0.00099 0.00101 0.00103 -0.00053 -0.00045 -0.00028 -0.00081 -0.00074 -0.00056 -0.00086 -0.00079 -0.00061 -0.00024 -0.00027 -0.00036 -0.00038 -0.00033 -0.00036 -0.00032 -0.00014 -0.00064 -0.00046 0.00028 0.00028 0.00032 0.00059 0.00059 0.00064 0.00024 0.00026 0.00006 0.00008 0.00054 0.00062 0.00053 0.00071 0.00079 0.00070 2.94184 2.94033 2.92494 2.10162 2.93028 2.95492 2.10556 2.93713 2.89031 2.10773 2.88072 2.09551 2.10396 2.86522 2.09384 2.09982 2.92724 2.92863 2.09750 2.86811 2.09366 2.10137 2.57261 2.87097 2.07953 2.57287 2.86603 2.07879 2.08974 2.09066 2.09156 2.08994 2.09031 2.08820 2.09522 2.08638 2.09238 2.08651 2.09506 2.09547 1.94008 1.98082 1.88571 1.90231 1.86431 1.88617 1.90628 1.99284 1.86382 1.96932 1.86868 1.85502 1.90380 1.97322 1.87835 1.96282 1.85911 1.88099 1.97929 1.92365 1.91408 1.89000 1.91121 1.84033 1.96483 1.91825 1.92106 1.89893 1.91269 1.84407 1.94770 1.98813 1.86134 1.92547 1.86180 1.87220 1.95317 1.92236 1.91090 1.90312 1.92373 1.84764 2.11848 2.04865 2.11565 2.17371 2.03624 2.07303 2.11954 2.02740 2.13620 2.16201 2.04181 2.07928 1.94753 1.93251 1.94168 1.87379 1.88210 1.88336 1.94643 1.92497 1.95610 1.87266 1.88059 1.87971 1.93954 1.94023 1.95495 1.88455 1.86004 1.88086 1.95323 1.94117 1.93782 1.88636 1.88387 1.85757 1.06732 -2.99271 -0.94781 -3.06417 -0.84101 1.20389 -0.97289 1.25027 -2.98802 -2.96673 -0.76909 1.30611 1.12042 -2.96512 -0.88993 -0.91348 1.28416 -2.92384 -2.98550 1.17559 -0.84300 -0.81323 -2.93533 1.32926 1.20667 -0.91542 -2.93402 -0.80455 -2.92428 1.33485 -3.04092 1.12254 -0.90151 1.20745 -0.91227 -2.93632 3.05000 -1.03865 1.02314 -1.04286 1.15166 -3.06973 1.00004 -3.08862 -1.02682 -0.83524 -2.95530 1.30303 -3.03886 1.12426 -0.90059 1.18748 -0.93258 -2.95743 0.22212 -2.94966 2.38778 -0.78400 -1.85154 1.25986 0.23761 -2.89396 2.37842 -0.75314 -1.90647 1.24515 0.27730 -2.84217 2.40799 -0.71149 -1.86680 1.29690 1.21322 -2.98389 -0.88961 -1.01546 1.07062 -3.11829 -3.04338 -0.95731 1.13697 -1.12955 3.07470 0.98060 1.07666 -1.00227 -3.09637 3.09808 1.01915 -1.07496 0.26122 -2.86659 2.39233 -0.73548 -1.86972 1.28565 0.02928 -3.13485 -3.08096 0.03808 -0.93787 -3.03740 1.14046 2.17358 0.07406 -2.03127 0.05111 -3.10454 -3.10114 0.02639 -3.11472 1.05663 -1.00841 0.03701 -2.07483 2.14332 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000013 0.003026 0.000575 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.616256e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 4 16 5 6 17 7 8 18 10 19 20 9 21 22 12 13 23 11 24 25 9 14 26 11 15 27 28 29 30 31 32 33 34 35 36 37 38 39 1.5567 1.556 1.5478 1.1121 1.5507 1.5636 1.1143 1.5543 1.5295 1.1153 1.5243 1.1089 1.1134 1.5161 1.108 1.1112 1.549 1.5498 1.11 1.5177 1.1079 1.112 1.3614 1.5193 1.1004 1.3615 1.5166 1.1 1.1058 1.1063 1.1068 1.1059 1.1061 1.105 1.1087 1.104 1.1072 1.1041 1.1087 1.1089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 7 7 8 1 1 1 10 10 19 2 2 2 9 9 21 2 2 2 12 12 13 3 3 3 11 11 24 3 3 9 5 5 8 4 4 11 7 7 10 6 6 6 28 28 29 6 6 6 31 31 32 8 8 8 34 34 35 10 10 10 37 37 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 16 4 16 16 5 6 17 6 17 17 7 8 18 8 18 18 10 19 20 19 20 20 9 21 22 21 22 22 12 13 23 13 23 23 11 24 25 24 25 25 9 14 14 8 26 26 11 15 15 10 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 111.1599 113.4879 108.045 108.9998 106.8158 108.0678 109.215 114.1652 106.7881 112.8525 107.0652 106.2923 109.0724 113.0545 107.6219 112.4638 106.5168 107.7822 113.4063 110.2199 109.6712 108.2941 109.5003 105.4343 112.5817 109.9037 110.0721 108.7995 109.5921 105.6499 111.6041 113.9082 106.6356 110.3288 106.6746 107.2642 111.9098 110.1469 109.48 109.0418 110.2244 105.8596 121.3761 117.3885 121.2118 124.5464 116.6714 118.7702 121.4396 116.1638 122.3941 123.8742 116.9939 119.1272 111.5943 110.7144 111.248 107.3605 107.8346 107.9142 111.5219 110.2957 112.0702 107.2973 107.7421 107.7087 111.1291 111.1659 112.0155 107.9763 106.5668 107.765 111.9134 111.2246 111.0299 108.0812 107.9363 106.4242 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3 3 3 4 4 4 16 16 16 2 2 2 4 4 4 16 16 16 2 2 2 3 3 3 16 16 16 1 1 1 6 6 6 17 17 17 1 1 1 5 5 5 17 17 17 1 1 1 8 8 8 18 18 18 1 1 7 7 18 18 1 1 19 19 20 20 2 2 21 21 22 22 2 2 2 13 13 13 23 23 23 2 2 2 12 12 12 23 23 23 3 3 24 24 25 25 3 3 14 14 3 3 3 9 9 9 4 4 15 15 4 4 4 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 9 9 9 9 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 5 6 17 5 6 17 5 6 17 7 8 18 7 8 18 7 8 18 10 19 20 10 19 20 10 19 20 9 21 22 9 21 22 9 21 22 12 13 23 12 13 23 12 13 23 11 24 25 11 24 25 11 24 25 9 14 9 14 9 14 11 15 11 15 11 15 8 26 8 26 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 10 27 10 27 10 27 5 26 5 26 34 35 36 34 35 36 7 27 7 27 37 38 39 37 38 61.1575 -171.4584 -54.2945 -175.5546 -48.1705 68.9933 -55.7378 71.6463 -171.1899 -169.9847 -44.0734 74.8367 64.1931 -169.8956 -50.9855 -52.3407 73.5706 -167.5193 -171.061 67.342 -48.3071 -46.597 -168.1939 76.157 69.1351 -52.4619 -168.1109 -46.0921 -167.5429 76.497 -174.2136 64.3357 -51.6245 69.1821 -52.2687 -168.2288 174.7645 -59.4832 58.6337 -59.7466 66.0057 -175.8775 57.3155 -176.9322 -58.8154 -47.8576 -169.3329 74.6563 -174.1089 64.4157 -51.5951 68.0314 -53.444 -169.4548 12.72 -169.0276 136.7936 -44.9539 -106.0973 72.1551 13.6197 -165.8153 136.2879 -43.1471 -109.2286 71.3364 15.8716 -162.8513 137.9487 -40.7742 -106.9869 74.2902 69.4632 -171.0143 -51.0224 -58.2393 61.2831 -178.725 -174.4297 -54.9073 65.0847 -64.6883 176.1936 56.2 61.7345 -57.3836 -177.3772 177.5561 58.438 -61.5556 14.9807 -164.2284 137.0907 -42.1184 -107.108 73.6829 1.6961 -179.6058 -176.4896 2.2085 -53.7522 -174.046 65.3249 124.5032 4.2094 -116.4197 2.915 -177.8918 -177.6856 1.5077 -178.4909 60.5046 -57.8078 2.08 -118.9245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.16049999999996 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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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.17428 0.81401 0.71799 0.58932 0.86898 0.85744 0.90435 0.04088 0.02508 0.10621 1.17430 0.81399 0.72005 0.60411 0.86732 0.86724 0.89816 0.03644 -0.01584 0.13707 1.17428 0.81395 0.71920 0.62143 0.86828 0.87115 0.90060 0.05936 0.05765 0.15205 1.17422 0.81405 0.72235 0.67083 0.87774 0.90534 0.91400 0.10360 0.20478 0.24429 1.17419 0.81409 0.72367 0.64665 0.90738 0.87831 0.91883 0.19119 0.06638 0.20445 1.17427 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0.25498 0.51578 0.26970 0.51619 0.26542 0.51688 0.26345 0.51536 0.27028 0.51863 0.24431 0.51458 0.26360 0.51503 0.25722 0.51536 0.25420 0.51492 0.25590 0.51380 0.26535 0.51386 0.26469 0.0951 -0.3791 -0.1836 0.4318 -92.8888 -91.9524 -94.8073 -0.4586 0.3219 0.5880 0.3274 1.2638 -1.5911 -0.4586 0.3219 0.5880 -18.0408 11.3871 -5.9980 -5.1886 8.7267 4.2441 -3.5653 2.6672 -0.6802 0.2757 -2627.5969 -2033.5262 -328.1961 38.5743 -6.9606 24.4878 -0.3621 -3.0337 7.2358 -774.3197 -508.7388 -405.1994 3.5518 3.4346 3.9759 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:12,13,15,14,11,9,7,5,4,6,10,8,2,3,1/E:(1,2)/CRV:5.3,6.3,11.3,12.3/rA:39CCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s5s8;s4;s7s10;s6;s6;s8;s10;s1;s2;s3;s4;s4;s5;s5;s6;s7;s7;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.556695 0.000000 1.555985 2.567698 0.000000 1.547761 2.596038 2.526810 0.000000 2.533144 1.550679 3.018256 3.937924 0.000000 2.619375 1.563631 3.980484 3.043979 2.594774 0.000000 2.533277 3.919239 1.554307 3.003541 4.342184 5.152156 0.000000 2.573786 2.921266 1.529490 3.904726 2.548113 4.458177 2.563580 0.000000 2.874603 2.551216 2.522111 4.375102 1.516096 3.944309 3.724163 1.361407 0.000000 2.567814 3.954096 2.892757 1.524345 5.099557 4.532787 2.541810 4.396953 5.201208 0.000000 2.877258 4.400719 2.545569 2.518423 5.222426 5.307060 1.517736 3.906082 4.944353 1.361521 0.000000 3.980576 2.574489 5.129528 4.472188 3.086925 1.549019 6.465914 5.308389 4.520312 5.989456 6.746598 0.000000 3.159773 2.609813 4.640563 3.582687 3.195145 1.549823 5.509970 5.094602 4.535373 4.852741 5.585560 2.543511 0.000000 3.964106 4.422611 2.604873 5.131373 3.941754 5.970565 3.017569 1.519255 2.511013 5.302886 4.494563 6.760285 6.593315 0.000000 3.937515 5.174748 4.393956 2.581195 6.449841 5.428208 3.946263 5.907975 6.682322 1.516628 2.523176 6.852196 5.642084 6.778589 0.000000 1.112134 2.175477 2.158510 2.167974 2.708215 2.943047 2.659223 2.898339 3.067439 2.874433 3.023090 4.360742 2.912329 4.225048 4.179114 0.000000 2.160290 1.114255 2.718699 2.879991 2.158768 2.159644 4.200961 3.067614 2.843452 4.210048 4.674138 2.745925 3.528347 4.428663 5.381888 3.070414 0.000000 2.171592 2.908600 1.115332 2.657289 3.589121 4.274586 2.155349 2.150642 3.132793 3.009589 2.818185 5.291381 5.210364 2.944376 4.374084 3.062834 2.622058 0.000000 2.193545 2.913150 3.490869 1.108905 4.278992 2.779088 3.914739 4.747825 5.002348 2.148135 3.300875 4.243172 2.999706 6.065025 2.706967 2.457624 3.380030 3.729301 0.000000 2.189830 2.759179 2.902789 1.113383 4.227694 3.161233 3.616690 4.225628 4.682349 2.167101 3.169553 4.351417 4.080787 5.404874 2.935642 3.086719 2.611087 2.599950 1.768176 0.000000 3.491659 2.191382 3.937263 4.767644 1.108010 2.878929 5.351379 3.331863 2.146839 6.033709 6.230404 2.771661 3.640683 4.580418 7.334680 3.771475 2.438499 4.315062 5.053065 4.871658 0.000000 2.916947 2.195918 3.612136 4.300343 1.111179 2.783208 4.686014 3.180977 2.159413 5.397548 5.512604 3.345294 2.800937 4.516413 6.697317 2.656322 3.082829 4.382472 4.438490 4.800758 1.768235 0.000000 2.814155 2.161187 4.191943 2.638654 3.517521 1.109974 5.252157 4.975060 4.708426 4.123832 5.118519 2.149000 2.157560 6.450402 4.782759 3.307617 2.431169 4.291310 2.227316 2.538205 3.837030 3.808613 0.000000 3.496472 4.750520 2.197606 3.922631 5.058478 6.087515 1.107882 2.856896 4.178386 3.326884 2.151304 7.313851 6.556081 2.744107 4.598128 3.724375 4.856360 2.444641 4.906941 4.348788 5.991679 5.501748 6.176507 0.000000 2.892753 4.231225 2.192076 3.596043 4.377038 5.399178 1.112006 2.748400 3.727420 3.184600 2.169556 6.730310 5.480391 3.143392 4.527506 2.579410 4.738254 3.078016 4.314671 4.399319 5.444206 4.476778 5.654225 1.771245 0.000000 3.969156 3.535017 3.518056 5.475419 2.237688 4.815252 4.590533 2.122843 1.100427 6.266759 5.914494 5.159767 5.339736 2.699508 7.759283 4.070799 3.756966 4.069770 6.084466 5.761029 2.471476 2.680001 5.661630 4.896157 4.481678 0.000000 3.967978 5.498944 3.536285 3.515651 6.276105 6.372240 2.242591 4.786824 5.902116 2.126464 1.100035 7.829223 6.565889 5.132928 2.728432 4.011337 5.759968 3.744771 4.190398 4.113348 7.297989 6.521634 6.139975 2.488352 2.691067 6.815471 0.000000 4.382656 2.920877 5.422853 5.162777 2.845364 2.209786 6.773031 5.310500 4.293881 6.639344 7.244852 1.105827 2.796120 6.711235 7.623933 4.598486 3.235835 5.719713 4.985733 5.175635 2.300381 2.922245 3.088269 7.602059 6.899128 4.737016 8.332256 0.000000 4.798015 3.533616 6.065637 5.044691 4.137949 2.199000 7.324454 6.359802 5.599038 6.547700 7.442908 1.106286 2.807462 7.830241 7.217539 5.111951 3.715669 6.208042 4.606600 4.898389 3.834857 4.253634 2.457337 8.218221 7.584187 6.238498 8.496468 1.782353 0.000000 4.222558 2.769626 5.142559 4.664112 3.334954 2.206140 6.582261 5.286586 4.572793 6.171289 6.904876 1.106781 3.516602 6.648382 7.050032 4.831931 2.479454 5.087455 4.627449 4.300415 2.858484 3.896483 2.533208 7.314475 6.991389 5.178237 7.992151 1.788159 1.789434 0.000000 3.591987 2.923779 4.904129 4.363165 2.931455 2.209673 5.792684 5.043449 4.267439 5.571251 6.104341 2.823374 1.105943 6.489002 6.499766 3.170230 3.913754 5.601057 3.931452 4.919371 3.298035 2.224157 3.095505 6.805843 5.600057 4.897562 7.081163 2.623681 3.199164 3.835007 0.000000 4.144535 3.559387 5.664142 4.293730 4.201644 2.194202 6.500004 6.179454 5.599086 5.544189 6.420173 2.769570 1.106064 7.685018 6.103970 3.934859 4.340667 6.156242 3.509725 4.689341 4.487278 3.803599 2.483806 7.559024 6.493545 6.371691 7.360022 3.103091 2.576826 3.799561 1.781544 0.000000 2.824460 2.866486 4.317397 3.078275 3.564039 2.215852 4.904595 4.971949 4.662511 4.116237 4.824655 3.520823 1.105019 6.415100 4.854419 2.336992 3.852393 4.981013 2.416215 3.819395 4.264802 3.132825 2.530345 5.996343 4.805675 5.549444 5.729133 3.832548 3.814890 4.387557 1.785777 1.785495 0.000000 4.343347 4.825141 2.851421 5.279384 4.592595 6.384324 3.228618 2.179875 3.267576 5.355100 4.553189 7.145556 7.184622 1.108746 6.752413 4.814918 4.596901 2.769384 6.307638 5.366125 5.151275 5.320981 6.719736 2.690138 3.660944 3.521216 5.121070 7.217271 8.204746 6.886215 7.208724 8.245850 7.012389 0.000000 4.748373 4.933982 3.543693 6.037028 4.141124 6.450445 4.078082 2.176760 2.628065 6.336746 5.569712 7.048352 7.062578 1.104036 7.829043 4.953294 4.929518 3.878965 6.916187 6.284683 4.584885 4.677259 7.054311 3.827037 4.071361 2.345243 6.215311 6.844075 8.144492 6.913442 6.811476 8.151101 7.003752 1.789911 0.000000 4.297921 5.036268 2.948323 5.381552 4.598994 6.532982 2.782910 2.189807 3.231336 5.287205 4.268134 7.475877 6.960079 1.107235 6.718993 4.346158 5.199936 3.459078 6.288709 5.816009 5.370625 4.979579 6.988411 2.376758 2.648216 3.430583 4.725065 7.430159 8.513285 7.475085 6.844583 8.059114 6.624238 1.776336 1.786288 0.000000 4.740906 6.092650 4.945220 3.533739 7.273327 6.462188 4.177777 6.430633 7.339668 2.183820 2.661348 7.907944 6.619972 7.107327 1.104101 4.899140 6.296200 4.927980 3.752737 3.906682 8.206682 7.504250 5.865262 4.648878 4.710242 8.382112 2.398188 8.644055 8.304480 8.095517 7.419960 7.110828 5.765587 7.030032 8.191284 6.905550 0.000000 4.211620 5.348512 4.971697 2.873385 6.624036 5.322424 4.593836 6.432177 7.046219 2.178692 3.247729 6.758427 5.279931 7.431725 1.108653 4.258174 5.710833 5.107848 2.556023 3.376388 7.502521 6.718304 4.661454 5.385035 4.986110 8.126416 3.482174 7.525030 6.991798 7.102676 6.171963 5.594066 4.426593 7.532139 8.441417 7.358388 1.791079 0.000000 4.340158 5.369314 4.794116 2.850486 6.768563 5.537990 4.587022 6.318345 7.065586 2.176418 3.266717 6.828847 5.972371 7.205905 1.108881 4.802203 5.377541 4.533329 2.984471 2.774553 7.544276 7.142092 4.734168 5.149616 5.324241 8.152811 3.529749 7.705803 7.132391 6.894070 6.913964 6.349845 5.335910 7.052207 8.245091 7.279057 1.789620 1.775930 0.000000 0.6566632 0.5208595 0.3151978 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= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 9037 LenP2D= 29944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.01D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -584.728767998273 -584.863440627221 -0.134672628948 -585.131801078362 -0.268360451141 -585.132487941729 -0.000686863367 -585.134736588607 -0.002248646877 -585.134785393718 -0.000048805111 -585.134810203474 -0.000024809757 -585.134687296716 0.000122906758 -585.134687794306 -0.000000497590 -585.134687738900 0.000000055406 -585.134687948412 -0.000000209512 -585.134687967434 -0.000000019023 -585.134687967589 -0.000000000155 -585.134687967615 -0.000000000025 -585.134687967603 0.000000000012 -585.134687968 15 5.826664090188e+02 -3.467201160419e+03 1.244295856751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153763. IVT= 139012 IEndB= 139012 NGot= 2818572288 MDV= 2624358726 LenX= 2624358726 LenY= 2624319081 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.74309470e-02 -1.49138774e-01 -7.22380260e-02 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003409129 0.005445305 -0.008303635 -0.004345933 0.004461143 0.009556970 0.001935810 -0.004030297 0.005258622 0.000851610 0.006996841 0.005188480 -0.002884578 0.010405634 -0.007559417 0.002564254 0.005728478 0.002008261 -0.000423017 0.003152751 -0.004083920 -0.006486135 0.001861843 -0.000157391 0.004834583 -0.002749887 -0.002007819 0.000818252 -0.007217725 -0.001548513 -0.000387356 0.008526804 0.000502495 0.006145799 -0.007765581 -0.001583730 0.005373209 -0.019695066 0.005451288 0.000287972 0.000185771 0.001104620 -0.002474290 0.001582959 0.001307782 0.000509485 0.000692812 0.006540717 -0.000482302 0.002130131 -0.007421686 -0.003900944 -0.002748706 -0.008235074 0.003064281 -0.007975900 0.000777422 0.003645396 -0.002784149 -0.008733691 0.008000050 -0.000832056 -0.001642457 0.004935295 -0.007975166 0.007557771 -0.005907929 -0.005275302 -0.002525978 -0.003660712 0.007249837 -0.000433149 0.002770556 0.005301730 0.007656819 0.003540417 0.007969518 0.000902875 -0.008450234 -0.000448484 0.001982428 0.002932042 0.004986851 0.002565768 0.004334384 -0.006362020 0.000015454 0.000172300 0.002569989 -0.007027949 0.002410650 0.006652038 0.001478258 0.003151913 -0.006954987 0.002526980 -0.007016504 0.002334437 0.003081340 -0.007078767 0.001953470 -0.005723911 0.004942579 0.003104865 0.000748239 -0.008163690 0.002731571 0.003630296 -0.005652058 0.001369525 0.001109794 0.002612176 -0.008363609 0.002926360 0.000890564 -0.006215365 -0.006890722 0.019695066 0.005137330 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -585.145188298197 -585.145202776471 -0.000014478274 -585.145202748769 0.000000027702 -585.145202803200 -0.000000054430 -585.145202807335 -0.000000004136 -585.145202808219 -0.000000000883 -585.145202808228 -0.000000000010 -585.145202808252 -0.000000000024 -585.145202808 8 5.818173885823e+02 -3.441820468700e+03 1.232093040260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153763. IVT= 139012 IEndB= 139012 NGot= 2818572288 MDV= 2624358726 LenX= 2624358726 LenY= 2624319081 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= 19701 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 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 -9.896268 -9.894284 -9.893652 -9.892902 -9.889752 -9.889115 -9.887721 -9.886833 -9.883597 -9.882233 -9.882135 -9.880408 -9.880239 -9.875631 -9.875615 -0.769550 -0.730177 -0.717267 -0.674673 -0.671610 -0.648966 -0.607205 -0.604401 -0.596814 -0.557854 -0.538102 -0.520108 -0.479027 -0.456050 -0.444616 -0.417517 -0.403047 -0.394853 -0.382599 -0.378145 -0.371806 -0.365362 -0.359392 -0.354240 -0.351665 -0.350020 -0.343180 -0.324678 -0.323680 -0.316078 -0.309534 -0.305386 -0.301654 -0.299080 -0.290447 -0.284155 -0.273383 -0.259423 -0.241743 -0.239363 -0.192776 -0.190386 -0.001908 0.002659 0.081122 0.088009 0.094051 0.098113 0.109669 0.112753 0.117738 0.122843 0.128497 0.132091 0.141785 0.143178 0.146693 0.150266 0.155802 0.160338 0.162259 0.164933 0.167344 0.174144 0.178083 0.182428 0.186349 0.194113 0.194368 0.196124 0.203302 0.212657 0.216227 0.223883 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38 39 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.098543 -0.102845 -0.237935 -0.631193 -0.525143 -0.045532 -0.506193 0.439572 -0.465692 0.448030 -0.443277 -0.775399 -0.777546 -0.858295 -0.845356 0.252439 0.237609 0.239326 0.217717 0.228422 0.220631 0.234590 0.233677 0.219166 0.228880 0.213627 0.215942 0.227852 0.214515 0.218391 0.219666 0.214355 0.237056 0.221826 0.227753 0.230442 0.229179 0.220846 0.221441 0.00000 -9.88911 -9.88772 -9.88683 -9.88360 -9.88223 -9.88214 -9.88041 -9.88024 -9.87563 -9.87561 -0.76955 -0.73018 -0.71727 -0.67467 -0.67161 -0.64897 -0.60720 -0.60440 -0.59681 -0.55785 -0.53810 -0.52011 -0.47903 -0.45605 -0.44462 -0.41752 -0.40305 -0.39485 -0.38260 -0.37815 -0.37181 -0.36536 -0.35939 -0.35424 -0.35166 -0.35002 -0.34318 -0.32468 -0.32368 -0.31608 -0.30953 -0.30539 -0.30165 -0.29908 -0.29045 -0.28416 -0.27338 -0.25942 -0.24174 -0.23936 -0.19278 -0.19039 -0.00191 0.00266 0.08112 0.08801 0.09405 0.09811 0.10967 0.11275 0.11774 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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 -9.89627 -9.89428 -9.89365 -9.89290 -9.88975 -9.88911 -9.88772 -9.88683 -9.88360 -9.88223 -9.88214 -9.88041 -9.88024 -9.87563 -9.87561 -0.76955 -0.73018 -0.71727 -0.67467 -0.67161 -0.64897 -0.60720 -0.60440 -0.59681 -0.55785 -0.53810 -0.52011 -0.47903 -0.45605 -0.44462 -0.41752 -0.40305 -0.39485 -0.38260 -0.37815 -0.37181 -0.36536 -0.35939 -0.35424 -0.35166 -0.35002 -0.34318 -0.32468 -0.32368 -0.31608 -0.30953 -0.30539 -0.30165 -0.29908 -0.29045 -0.28416 -0.27338 -0.25942 -0.24174 -0.23936 -0.19278 -0.19039 -0.00191 0.00266 0.08112 0.08801 0.09405 0.09811 0.10967 0.11275 0.11774 0.12284 0.12850 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2S 37 H 1S 2S 38 H 1S 2S 39 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.17432 0.81402 0.71772 0.59402 0.86321 0.85501 0.89891 0.03366 0.02200 0.12020 1.17435 0.81401 0.71834 0.62196 0.85844 0.85575 0.89209 0.03493 -0.01176 0.11611 1.17431 0.81396 0.71853 0.63145 0.86346 0.86723 0.89384 0.05845 0.04844 0.15030 1.17426 0.81406 0.72006 0.69178 0.87090 0.89924 0.90570 0.10616 0.20281 0.23359 1.17425 0.81413 0.72176 0.66570 0.90091 0.86843 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0.51683 0.27928 0.51640 0.27669 0.51242 0.26921 0.51119 0.27826 0.51146 0.27401 0.51164 0.27643 0.51107 0.27855 0.51353 0.25795 0.50891 0.27001 0.51144 0.26433 0.51046 0.25903 0.51119 0.26188 0.50839 0.27205 0.50833 0.27253 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.093082 -0.074219 -0.219977 -0.618560 -0.526635 -0.050635 -0.503349 0.423893 -0.425912 0.437218 -0.417323 -0.753181 -0.746357 -0.853476 -0.839714 0.242731 0.211999 0.228856 0.215562 0.218378 0.218161 0.217648 0.219483 0.218727 0.223241 0.203895 0.206908 0.218362 0.210551 0.214528 0.211925 0.210378 0.228518 0.221082 0.224231 0.230509 0.226932 0.219561 0.219142 0.00000 7.76146882e-03 -1.38943132e-01 -8.49357742e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0197 -0.3532 -0.2159 0.4144 -93.0165 -91.5002 -95.6070 -0.7253 0.3136 0.5713 0.3581 1.8744 -2.2325 -0.7253 0.3136 0.5713 -18.8681 9.3024 -7.5399 -6.6145 7.1837 3.4977 -3.4187 1.6838 -1.8177 0.1667 -2664.3784 -2110.3807 -329.9879 58.2539 -4.0701 44.8261 16.9914 2.7882 24.1786 -788.1194 -518.3215 -423.6026 9.4712 4.7492 11.2051 0 -585.1452028 5.293E-9 2.561E-5 0.2662158,1.3935593,-1.6597752,-0.5392347,0.2331658,0.4247842 C01 [X(C15H24)] 0.0077615 -0.1389431 -0.0849358 @ -0.000015262 0.000035914 -0.000010850 -0.000033049 0.000038825 0.000006396 -0.000032720 -0.000038420 0.000029391 0.000003927 -0.000026987 -0.000033991 0.000078656 -0.000094067 0.000003475 -0.000001957 -0.000015179 0.000038585 0.000038437 0.000025437 -0.000006666 0.000082012 -0.000003857 -0.000012779 -0.000084619 0.000043074 -0.000021090 -0.000045602 0.000044066 0.000009009 0.000021769 -0.000023031 -0.000008514 -0.000017845 -0.000021620 0.000018259 -0.000012746 0.000051684 -0.000023170 -0.000012245 -0.000009910 -0.000012616 0.000000536 -0.000002096 -0.000015446 0.000002125 0.000003735 0.000000915 0.000009175 -0.000025536 0.000014208 0.000013125 0.000006428 -0.000024439 -0.000022057 0.000011791 0.000013140 0.000000129 0.000010529 0.000007768 0.000009412 -0.000014094 0.000001215 -0.000008860 -0.000023678 0.000009465 0.000010040 -0.000011485 0.000013821 0.000002084 0.000033170 -0.000025909 -0.000004978 0.000012045 -0.000010406 0.000030869 -0.000004440 -0.000013101 -0.000007729 0.000038379 0.000004298 -0.000005966 -0.000012569 0.000031933 0.000004455 -0.000039358 -0.000000160 0.000000203 -0.000020332 -0.000003068 0.000000913 0.000004693 0.000006771 -0.000012081 -0.000047482 0.000016523 -0.000016435 -0.000006810 0.000014592 0.000022754 -0.000002035 -0.000016069 0.000037258 0.000011309 -0.000016040 0.000020553 0.000004147 -0.000005079 -0.000029193 0.000029666 -0.000000204 -0.000017202 0.000021492 0.000016082 -0.000007887 0.000016603 0.000003752 180.16049999999996 AuxInfo=1/0/N:12,13,15,14,11,9,7,5,4,6,10,8,2,3,1/E:(1,2)/CRV:5.3,6.3,11.3,12.3/rA:39CCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s5s8;s4;s7s10;s6;s6;s8;s10;s1;s2;s3;s4;s4;s5;s5;s6;s7;s7;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000010657 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H24)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.16049999999996 0 1 AuxInfo=1/0/N:12,13,15,14,11,9,7,5,4,6,10,8,2,3,1/E:(1,2)/CRV:5.3,6.3,11.3,12.3/rA:39CCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s5s8;s4;s7s10;s6;s6;s8;s10;s1;s2;s3;s4;s4;s5;s5;s6;s7;s7;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4171.inp" -scrdir="/scratch/" chk=000010657-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 000010657 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000421 0.000112 0.039050 0.012225 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.213469e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1042.7648396341 198 456 198 57 57 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 39 39 39 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 0 180.16049999999996 AuxInfo=1/0/N:12,13,15,14,11,9,7,5,4,6,10,8,2,3,1/E:(1,2)/CRV:5.3,6.3,11.3,12.3/rA:39CCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s5s8;s4;s7s10;s6;s6;s8;s10;s1;s2;s3;s4;s4;s5;s5;s6;s7;s7;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.556694 0.000000 1.555985 2.567698 0.000000 1.547762 2.596038 2.526810 0.000000 2.533145 1.550680 3.018257 3.937925 0.000000 2.619374 1.563631 3.980484 3.043979 2.594774 0.000000 2.533277 3.919238 1.554306 3.003541 4.342184 5.152156 0.000000 2.573786 2.921266 1.529491 3.904726 2.548114 4.458177 2.563580 0.000000 2.874604 2.551217 2.522112 4.375103 1.516097 3.944309 3.724164 1.361407 0.000000 2.567815 3.954096 2.892757 1.524345 5.099558 4.532787 2.541810 4.396953 5.201208 0.000000 2.877258 4.400719 2.545568 2.518423 5.222426 5.307059 1.517735 3.906082 4.944353 1.361521 0.000000 3.980576 2.574488 5.129528 4.472188 3.086925 1.549019 6.465913 5.308388 4.520312 5.989456 6.746597 0.000000 3.159773 2.609813 4.640563 3.582687 3.195144 1.549822 5.509970 5.094602 4.535373 4.852741 5.585560 2.543511 0.000000 3.964106 4.422611 2.604873 5.131374 3.941754 5.970565 3.017569 1.519255 2.511013 5.302886 4.494562 6.760285 6.593314 0.000000 3.937516 5.174748 4.393956 2.581194 6.449842 5.428208 3.946263 5.907975 6.682323 1.516628 2.523177 6.852196 5.642085 6.778590 0.000000 1.112134 2.175477 2.158509 2.167975 2.708214 2.943047 2.659222 2.898338 3.067439 2.874434 3.023090 4.360741 2.912329 4.225047 4.179115 0.000000 2.160290 1.114254 2.718698 2.879991 2.158768 2.159644 4.200960 3.067613 2.843452 4.210047 4.674137 2.745925 3.528346 4.428662 5.381888 3.070413 0.000000 2.171592 2.908600 1.115333 2.657289 3.589121 4.274586 2.155349 2.150642 3.132794 3.009589 2.818185 5.291381 5.210364 2.944376 4.374085 3.062835 2.622057 0.000000 2.193544 2.913149 3.490869 1.108904 4.278991 2.779087 3.914739 4.747825 5.002348 2.148135 3.300875 4.243172 2.999706 6.065025 2.706967 2.457624 3.380029 3.729302 0.000000 2.189829 2.759179 2.902789 1.113383 4.227694 3.161233 3.616690 4.225627 4.682349 2.167101 3.169553 4.351417 4.080787 5.404874 2.935643 3.086719 2.611087 2.599950 1.768175 0.000000 3.491659 2.191383 3.937263 4.767644 1.108009 2.878929 5.351379 3.331862 2.146839 6.033709 6.230403 2.771661 3.640683 4.580417 7.334680 3.771474 2.438499 4.315061 5.053064 4.871658 0.000000 2.916947 2.195919 3.612136 4.300343 1.111179 2.783209 4.686013 3.180976 2.159413 5.397548 5.512604 3.345294 2.800938 4.516413 6.697317 2.656321 3.082828 4.382472 4.438490 4.800758 1.768235 0.000000 2.814154 2.161186 4.191942 2.638654 3.517521 1.109974 5.252157 4.975059 4.708426 4.123832 5.118519 2.149000 2.157560 6.450401 4.782760 3.307617 2.431169 4.291310 2.227315 2.538205 3.837030 3.808613 0.000000 3.496473 4.750520 2.197606 3.922632 5.058479 6.087515 1.107882 2.856897 4.178387 3.326883 2.151303 7.313851 6.556081 2.744107 4.598128 3.724376 4.856359 2.444642 4.906941 4.348788 5.991679 5.501748 6.176507 0.000000 2.892753 4.231225 2.192075 3.596044 4.377039 5.399178 1.112006 2.748400 3.727421 3.184600 2.169555 6.730310 5.480391 3.143392 4.527506 2.579410 4.738253 3.078017 4.314671 4.399318 5.444206 4.476778 5.654225 1.771245 0.000000 3.969155 3.535017 3.518056 5.475419 2.237688 4.815251 4.590533 2.122843 1.100426 6.266758 5.914493 5.159766 5.339735 2.699507 7.759283 4.070798 3.756965 4.069769 6.084465 5.761028 2.471475 2.680001 5.661630 4.896157 4.481678 0.000000 3.967978 5.498944 3.536285 3.515651 6.276106 6.372240 2.242591 4.786825 5.902117 2.126464 1.100035 7.829223 6.565889 5.132928 2.728432 4.011337 5.759968 3.744771 4.190399 4.113348 7.297989 6.521634 6.139975 2.488351 2.691067 6.815471 0.000000 4.382656 2.920877 5.422853 5.162777 2.845363 2.209786 6.773031 5.310499 4.293880 6.639345 7.244852 1.105827 2.796120 6.711234 7.623933 4.598485 3.235836 5.719713 4.985732 5.175636 2.300382 2.922245 3.088269 7.602059 6.899128 4.737016 8.332256 0.000000 4.798014 3.533615 6.065637 5.044691 4.137948 2.199000 7.324454 6.359802 5.599038 6.547700 7.442908 1.106286 2.807462 7.830241 7.217539 5.111951 3.715669 6.208042 4.606600 4.898389 3.834857 4.253634 2.457337 8.218221 7.584187 6.238498 8.496468 1.782353 0.000000 4.222558 2.769626 5.142559 4.664112 3.334953 2.206141 6.582260 5.286585 4.572793 6.171289 6.904876 1.106780 3.516601 6.648381 7.050032 4.831930 2.479454 5.087455 4.627449 4.300414 2.858485 3.896483 2.533208 7.314475 6.991389 5.178237 7.992151 1.788159 1.789434 0.000000 3.591987 2.923780 4.904129 4.363165 2.931454 2.209673 5.792684 5.043449 4.267439 5.571252 6.104341 2.823374 1.105943 6.489001 6.499767 3.170230 3.913754 5.601057 3.931453 4.919371 3.298035 2.224157 3.095505 6.805843 5.600057 4.897562 7.081163 2.623681 3.199164 3.835007 0.000000 4.144535 3.559387 5.664142 4.293730 4.201644 2.194202 6.500004 6.179454 5.599087 5.544189 6.420173 2.769570 1.106065 7.685018 6.103970 3.934860 4.340667 6.156242 3.509725 4.689341 4.487278 3.803600 2.483807 7.559024 6.493545 6.371691 7.360022 3.103092 2.576826 3.799561 1.781545 0.000000 2.824460 2.866487 4.317397 3.078276 3.564039 2.215852 4.904594 4.971949 4.662511 4.116237 4.824655 3.520824 1.105020 6.415101 4.854418 2.336993 3.852394 4.981013 2.416215 3.819395 4.264803 3.132826 2.530346 5.996343 4.805675 5.549444 5.729134 3.832549 3.814890 4.387557 1.785778 1.785495 0.000000 4.343347 4.825141 2.851421 5.279384 4.592596 6.384324 3.228618 2.179875 3.267576 5.355100 4.553189 7.145555 7.184622 1.108746 6.752413 4.814917 4.596900 2.769384 6.307638 5.366125 5.151275 5.320981 6.719736 2.690138 3.660944 3.521215 5.121070 7.217271 8.204746 6.886214 7.208724 8.245850 7.012389 0.000000 4.748373 4.933983 3.543693 6.037029 4.141125 6.450446 4.078082 2.176761 2.628066 6.336746 5.569712 7.048352 7.062578 1.104036 7.829044 4.953294 4.929518 3.878965 6.916188 6.284683 4.584885 4.677259 7.054311 3.827037 4.071362 2.345244 6.215312 6.844075 8.144492 6.913442 6.811476 8.151102 7.003753 1.789911 0.000000 4.297921 5.036268 2.948323 5.381552 4.598995 6.532982 2.782910 2.189808 3.231336 5.287205 4.268133 7.475877 6.960079 1.107235 6.718993 4.346157 5.199935 3.459078 6.288708 5.816008 5.370625 4.979579 6.988411 2.376758 2.648215 3.430583 4.725064 7.430158 8.513284 7.475085 6.844583 8.059114 6.624238 1.776336 1.786288 0.000000 4.740906 6.092650 4.945219 3.533738 7.273327 6.462187 4.177777 6.430633 7.339668 2.183820 2.661348 7.907944 6.619973 7.107327 1.104101 4.899140 6.296199 4.927980 3.752737 3.906681 8.206681 7.504250 5.865262 4.648877 4.710241 8.382111 2.398187 8.644055 8.304480 8.095516 7.419960 7.110828 5.765587 7.030032 8.191284 6.905549 0.000000 4.211620 5.348511 4.971696 2.873385 6.624036 5.322424 4.593836 6.432177 7.046219 2.178691 3.247729 6.758427 5.279931 7.431724 1.108653 4.258174 5.710833 5.107848 2.556024 3.376388 7.502521 6.718304 4.661454 5.385034 4.986110 8.126416 3.482173 7.525030 6.991798 7.102675 6.171963 5.594066 4.426592 7.532139 8.441417 7.358387 1.791079 0.000000 4.340158 5.369313 4.794116 2.850486 6.768563 5.537990 4.587022 6.318345 7.065587 2.176418 3.266718 6.828846 5.972371 7.205905 1.108881 4.802203 5.377541 4.533329 2.984471 2.774553 7.544276 7.142092 4.734168 5.149616 5.324241 8.152811 3.529749 7.705803 7.132391 6.894070 6.913964 6.349845 5.335910 7.052207 8.245091 7.279057 1.789620 1.775929 0.000000 C15H24 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 0 180.16049999999996 AuxInfo=1/0/N:12,13,15,14,11,9,7,5,4,6,10,8,2,3,1/E:(1,2)/CRV:5.3,6.3,11.3,12.3/rA:39CCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s5s8;s4;s7s10;s6;s6;s8;s10;s1;s2;s3;s4;s4;s5;s5;s6;s7;s7;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6566632 0.5208595 0.3151978 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= 9591 NPrTT= 47358 LenC2= 9037 LenP2D= 29944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.01D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 196 196 196 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -584.767672587076 -584.891755494482 -0.124082907406 -585.142104657912 -0.250349163430 -585.141926986469 0.000177671443 -585.144408277607 -0.002481291138 -585.144689802423 -0.000281524816 -585.144710941794 -0.000021139371 -585.145103907251 -0.000392965457 -585.145103793973 0.000000113278 -585.145104420846 -0.000000626873 -585.145104662359 -0.000000241513 -585.145104673783 -0.000000011424 -585.145104673962 -0.000000000179 -585.145104674110 -0.000000000147 -585.145104674108 0.000000000002 -585.145104674 15 5.818178489061e+02 -3.441821043698e+03 1.232093250484e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153703. IVT= 138952 IEndB= 138952 NGot= 939524096 MDV= 745310594 LenX= 745310594 LenY= 745270949 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= 19701 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025980. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.04D-15 1.00D-09 XBig12= 2.12D+02 6.63D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.04D-15 1.00D-09 XBig12= 7.20D+01 2.57D+00. 117 vectors produced by pass 2 Test12= 8.04D-15 1.00D-09 XBig12= 1.26D-01 3.29D-02. 117 vectors produced by pass 3 Test12= 8.04D-15 1.00D-09 XBig12= 2.54D-05 3.17D-04. 48 vectors produced by pass 4 Test12= 8.04D-15 1.00D-09 XBig12= 1.70D-09 3.48D-06. 3 vectors produced by pass 5 Test12= 8.04D-15 1.00D-09 XBig12= 6.22D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 519 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.967 -5.086 170.832 -0.392 4.216 115.269 292.433 -17.440 266.592 2.606 15.891 210.011 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2838.800S 2017-04-17T00:53:40.000+02:00 -9.89626 -9.89427 -9.89364 -9.89289 -9.88973 -9.88911 -9.88773 -9.88684 -9.88360 -9.88223 -9.88214 -9.88040 -9.88024 -9.87563 -9.87561 -0.76955 -0.73017 -0.71726 -0.67467 -0.67161 -0.64896 -0.60720 -0.60440 -0.59681 -0.55786 -0.53810 -0.52011 -0.47903 -0.45605 -0.44462 -0.41752 -0.40304 -0.39485 -0.38260 -0.37814 -0.37181 -0.36536 -0.35939 -0.35424 -0.35166 -0.35002 -0.34318 -0.32467 -0.32368 -0.31608 -0.30953 -0.30539 -0.30165 -0.29908 -0.29045 -0.28415 -0.27338 -0.25942 -0.24174 -0.23936 -0.19277 -0.19038 -0.00190 0.00267 0.08112 0.08801 0.09405 0.09812 0.10967 0.11277 0.11774 0.12284 0.12851 0.13210 0.14178 0.14318 0.14671 0.15027 0.15580 0.16034 0.16227 0.16494 0.16735 0.17414 0.17808 0.18243 0.18635 0.19411 0.19438 0.19613 0.20332 0.21266 0.21623 0.22389 0.23168 0.23601 0.23950 0.25270 0.25549 0.26010 0.26370 0.26959 0.27739 0.29093 0.30287 0.31178 0.31583 0.32358 0.33290 0.33635 0.34388 0.35490 0.36312 0.36540 0.36578 0.37773 0.38543 0.39606 0.39922 0.40604 0.41683 0.42468 0.42901 0.44130 0.45158 0.45874 0.46833 0.47242 0.47943 0.48525 0.50030 0.51078 0.53314 0.53969 0.54670 0.54760 0.56534 0.56987 0.59203 0.61107 0.63878 0.65077 0.68106 0.69891 0.71442 0.75196 0.77502 0.83278 0.84493 0.86570 0.89754 0.89942 0.91096 0.94479 0.96009 0.97142 0.98492 0.99686 1.00380 1.01499 1.02915 1.05434 1.06703 1.07688 1.08397 1.09203 1.09285 1.10476 1.11767 1.12066 1.13947 1.14419 1.17134 1.17406 1.22030 1.22768 1.24579 1.24947 1.28517 1.29166 1.31612 1.33194 1.35195 1.40905 1.44236 1.45495 1.48490 1.62091 22.39943 22.50047 22.54275 22.61300 22.62221 22.62796 22.65218 22.66290 22.66958 22.69249 22.71130 22.72494 22.73225 22.76140 22.77106 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.092613 -0.073519 -0.220194 -0.618849 -0.526913 -0.051199 -0.503518 0.424120 -0.426038 0.437381 -0.417295 -0.753113 -0.746116 -0.853541 -0.839794 0.242575 0.211862 0.228903 0.215604 0.218343 0.218178 0.217668 0.219549 0.218787 0.223291 0.203918 0.206883 0.218373 0.210557 0.214541 0.211901 0.210382 0.228376 0.221088 0.224239 0.230538 0.226941 0.219567 0.219136 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 C C C C C C C C C C C C C C C 0.149962 0.138343 0.008709 -0.184902 -0.091067 0.168350 -0.061439 0.424120 -0.222120 0.437381 -0.210411 -0.109641 -0.095457 -0.177677 -0.174150 0.00000 2.97758860e-02 -1.34129352e-01 -8.77295893e-02 1.79966545e+02 -5.08628952e+00 1.70832197e+02 -3.92292941e-01 4.21617406e+00 1.15269093e+02 -17.2006 -0.0009 -0.0005 -0.0004 4.1292 8.1184 63.8231 66.1626 79.6682 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 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 63.8073 66.1359 79.6605 117.7280 148.3307 179.4609 196.4725 202.2548 231.3581 238.9107 241.8105 251.5814 268.5680 283.8229 294.2088 311.2128 383.3345 394.2478 402.0485 433.2965 441.9744 473.4653 518.4641 551.6777 561.6665 636.5242 650.7124 750.7507 792.7589 800.6502 825.0213 845.4983 883.1712 907.2956 913.6668 926.5202 952.8512 958.7137 966.3434 975.9906 997.7109 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