Gaussian 09 GINC-KIMIK2102 CBGUSER 000142825 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1097 0 1 AuxInfo=1/0/N:9,10,8,5,11,6,7,4,3,2,1/E:(1,2)(6,7)/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s1;s1;s5;s6;s7s9;s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27551.inp" -scrdir="/scratch/" chk=000142825.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 000142825 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 14 14 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 14.0030740 14.0030740 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 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 4 6 7 3 11 27 4 5 12 13 14 8 15 16 9 17 18 10 19 20 11 21 22 10 23 24 25 26 28 29 1.4554 1.4626 1.4627 1.4701 1.4669 1.0185 1.5203 1.5213 1.0978 1.0983 1.0987 1.5214 1.0974 1.0946 1.5215 1.0945 1.0977 1.5217 1.0977 1.0943 1.5226 1.0956 1.0953 1.5256 1.0964 1.0946 1.0948 1.0964 1.0964 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 3 11 2 2 2 4 4 5 1 1 1 3 3 13 3 3 3 8 8 15 1 1 1 9 9 17 1 1 1 10 10 19 5 5 5 11 11 21 6 6 6 10 10 23 7 7 7 9 9 25 2 2 2 8 8 28 1 1 1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 7 7 11 27 27 4 5 12 5 12 12 3 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 8 28 29 28 29 29 112.44 112.4432 105.044 104.683 110.9817 110.9097 112.0591 103.1283 107.4207 113.0006 110.9937 109.8428 111.3269 108.9021 111.0639 109.5094 109.3863 106.5254 104.0144 111.4562 112.7282 109.3213 111.4213 107.8751 102.9278 112.1777 111.8144 111.601 109.6714 108.5821 102.9611 111.8958 113.2306 109.6752 110.1226 108.8156 105.2649 110.8699 110.5459 110.4785 111.7366 107.9702 105.147 110.7984 111.5362 109.7535 111.7609 107.8604 105.1716 111.4956 110.8703 111.7148 109.7406 107.8647 106.1308 109.987 110.8994 110.0245 111.8473 107.9583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 11 11 11 27 27 27 3 3 3 27 27 27 2 2 2 5 5 5 12 12 12 2 2 2 4 4 4 12 12 12 3 3 3 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 3 3 3 3 3 3 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 3 13 14 3 13 14 9 17 18 9 17 18 10 19 20 10 19 20 4 5 12 4 5 12 8 28 29 8 28 29 1 13 14 1 13 14 1 13 14 8 15 16 8 15 16 8 15 16 11 21 22 11 21 22 11 21 22 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 2 28 29 2 28 29 2 28 29 7 25 26 7 25 26 7 25 26 178.6254 -60.535 56.4697 60.3037 -178.8568 -61.8521 -164.8648 75.0385 -47.2259 -42.2695 -162.3663 75.3693 164.7288 47.0282 -76.3923 42.1357 -75.5649 161.0145 -163.4951 -41.6633 74.3441 76.7935 -161.3747 -45.3673 31.924 -87.0552 153.5993 151.6836 32.7044 -86.6411 175.8289 55.3462 -61.0502 59.8366 -60.6462 -177.0425 -64.0717 175.4455 59.0491 35.0005 -82.6778 155.8424 156.1954 38.5171 -82.9628 -79.2664 163.0553 41.5755 -15.5727 103.9103 -136.3863 103.5725 -136.9446 -17.2412 -137.2871 -17.8041 101.8993 25.2252 -93.2883 146.5396 145.7185 27.205 -92.967 -93.9154 147.5711 27.399 -24.8824 -146.1339 93.667 94.3721 -26.8793 -147.0784 -145.9055 92.8431 -27.356 -9.4593 109.4953 -130.5262 -129.2021 -10.2475 109.731 110.5702 -130.4753 -10.4967 -0.2095 120.8985 -119.5153 119.0044 -119.8877 -0.3015 -121.3768 -0.2689 119.3173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5008 LenP2D= 17354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.97D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00108 0.00349 0.00490 0.00532 0.00723 0.00898 0.02011 0.02424 0.02588 0.02942 0.03482 0.04056 0.04339 0.04437 0.04568 0.05014 0.05160 0.05209 0.05379 0.05606 0.05661 0.05799 0.06034 0.06067 0.06152 0.06268 0.06340 0.06757 0.06840 0.07051 0.07107 0.07402 0.08039 0.08340 0.08470 0.09213 0.09460 0.09503 0.09779 0.10128 0.11402 0.11534 0.13210 0.14224 0.15006 0.19231 0.20711 0.21041 0.22155 0.24886 0.26892 0.27269 0.28169 0.28321 0.29437 0.30570 0.32027 0.33218 0.33599 0.33818 0.33855 0.33912 0.33932 0.33972 0.34049 0.34093 0.34138 0.34170 0.34272 0.34310 0.34340 0.34360 0.34468 0.34723 0.34824 0.35249 0.35494 0.36593 0.41743 0.44840 RFO step: Lambda=-2.94649416D-09. 1 2 0.00078131 0.00000048 0.00000042 0.00000019 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 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 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 2.78952 2.80793 2.80966 2.82726 2.80538 1.93589 2.92823 2.94200 2.10101 2.09079 2.12013 2.93275 2.08421 2.09108 2.92356 2.08777 2.11971 2.93977 2.12015 2.08678 2.91988 2.08540 2.08887 2.96087 2.08524 2.08646 2.08663 2.08497 2.11068 2.09030 1.99478 2.01810 1.82861 1.93076 2.01367 2.01852 1.90944 1.82291 1.94586 1.96820 1.89692 1.92050 1.97986 1.89625 1.95186 1.87790 1.89073 1.86224 1.81769 1.93299 1.92473 1.98926 1.91325 1.88552 1.80475 1.93001 1.94833 1.97807 1.92252 1.88098 1.82081 1.93949 1.93823 1.92297 1.96547 1.87779 1.78824 1.97344 1.93059 1.96501 1.91573 1.88963 1.82060 1.91994 1.95106 1.92300 1.96548 1.88374 1.83078 1.93558 1.93616 1.95681 1.92846 1.87703 1.78778 1.98128 1.93851 1.91214 1.96191 1.88278 -2.95118 -0.86366 1.18726 1.20639 -2.98928 -0.93836 -2.98271 1.17761 -0.91638 -0.75612 -2.87898 1.31021 2.89721 0.82540 -1.26421 0.68494 -1.38687 2.80671 -2.21160 -0.10044 1.97290 1.73867 -2.43335 -0.36001 0.49453 -1.56532 2.59271 2.82502 0.76516 -1.35999 -3.13678 1.04846 -0.95868 1.12595 -0.97201 -2.97914 -1.00842 -3.10637 1.16968 -0.33525 -2.48082 1.71615 1.73640 -0.40917 -2.49539 -2.42573 1.71189 -0.37434 0.62952 2.74908 -1.41151 2.73784 -1.42579 0.69681 -1.42979 0.68977 2.81237 0.51838 -1.54369 2.64700 2.60861 0.54653 -1.54596 -1.56579 2.65532 0.56283 -0.34023 -2.45625 1.74223 1.74280 -0.37322 -2.45793 -2.44387 1.72329 -0.36142 -0.68165 1.42663 -2.76350 -2.80698 -0.69870 1.39436 1.36998 -2.80492 -0.71186 -0.10812 1.99389 -2.19572 1.95186 -2.22931 -0.13574 -2.22720 -0.12519 1.96838 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00005 0.00001 -0.00005 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00006 0.00000 0.00000 0.00007 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00007 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00010 0.00000 0.00008 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00004 -0.00001 -0.00004 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00006 -0.00001 0.00001 0.00002 -0.00002 -0.00005 -0.00008 -0.00001 0.00005 0.00001 0.00003 0.00002 0.00011 -0.00002 -0.00006 0.00000 0.00000 -0.00004 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00005 -0.00009 0.00008 0.00000 0.00001 0.00004 0.00004 -0.00006 0.00011 -0.00010 0.00006 -0.00004 -0.00001 -0.00001 -0.00004 -0.00001 0.00001 0.00005 0.00057 0.00059 0.00057 0.00037 0.00040 0.00038 -0.00023 -0.00019 -0.00023 -0.00010 -0.00005 -0.00010 -0.00047 -0.00053 -0.00043 -0.00066 -0.00072 -0.00062 -0.00027 -0.00022 -0.00027 -0.00024 -0.00019 -0.00024 0.00015 0.00017 0.00014 0.00013 0.00015 0.00012 0.00024 0.00022 0.00024 0.00022 0.00021 0.00022 0.00026 0.00024 0.00026 0.00019 0.00014 0.00020 0.00022 0.00017 0.00024 0.00021 0.00016 0.00022 -0.00010 -0.00011 -0.00010 -0.00006 -0.00008 -0.00006 -0.00013 -0.00015 -0.00013 0.00080 0.00087 0.00083 0.00074 0.00080 0.00077 0.00078 0.00085 0.00081 0.00114 0.00127 0.00130 0.00118 0.00131 0.00133 0.00114 0.00127 0.00129 -0.00002 -0.00003 0.00004 0.00001 -0.00001 0.00006 -0.00001 -0.00003 0.00004 -0.00118 -0.00129 -0.00137 -0.00131 -0.00142 -0.00150 -0.00126 -0.00136 -0.00144 0.00001 0.00000 0.00001 0.00004 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00001 0.00004 0.00001 -0.00003 -0.00002 0.00003 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00002 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0.00000 -0.00003 -0.00004 -0.00002 0.00089 0.00093 0.00090 0.00078 0.00083 0.00080 0.00083 0.00088 0.00085 0.00127 0.00141 0.00145 0.00133 0.00147 0.00150 0.00127 0.00142 0.00145 -0.00006 -0.00010 -0.00001 -0.00004 -0.00009 0.00000 -0.00004 -0.00008 0.00001 -0.00131 -0.00143 -0.00151 -0.00143 -0.00154 -0.00162 -0.00137 -0.00149 -0.00156 2.78952 2.80792 2.80968 2.82734 2.80543 1.93590 2.92820 2.94198 2.10101 2.09080 2.12012 2.93274 2.08421 2.09109 2.92350 2.08777 2.11971 2.93984 2.12013 2.08679 2.91986 2.08540 2.08887 2.96080 2.08524 2.08646 2.08664 2.08497 2.11066 2.09030 1.99488 2.01809 1.82872 1.93074 2.01366 2.01848 1.90945 1.82290 1.94586 1.96822 1.89693 1.92048 1.97980 1.89626 1.95186 1.87794 1.89073 1.86224 1.81771 1.93297 1.92473 1.98929 1.91327 1.88548 1.80464 1.92998 1.94841 1.97808 1.92256 1.88099 1.82093 1.93948 1.93816 1.92297 1.96547 1.87774 1.78826 1.97343 1.93061 1.96499 1.91571 1.88964 1.82056 1.91985 1.95113 1.92301 1.96548 1.88378 1.83082 1.93551 1.93626 1.95670 1.92854 1.87698 1.78774 1.98127 1.93848 1.91211 1.96195 1.88285 -2.95045 -0.86290 1.18802 1.20689 -2.98875 -0.93782 -2.98296 1.17743 -0.91660 -0.75622 -2.87902 1.31013 2.89669 0.82482 -1.26468 0.68421 -1.38767 2.80602 -2.21175 -0.10056 1.97274 1.73861 -2.43339 -0.36009 0.49465 -1.56514 2.59283 2.82506 0.76527 -1.35994 -3.13652 1.04870 -0.95846 1.12621 -0.97176 -2.97891 -1.00814 -3.10611 1.16992 -0.33516 -2.48076 1.71626 1.73650 -0.40910 -2.49526 -2.42563 1.71196 -0.37420 0.62952 2.74906 -1.41150 2.73783 -1.42581 0.69682 -1.42981 0.68973 2.81235 0.51927 -1.54276 2.64790 2.60939 0.54736 -1.54516 -1.56496 2.65620 0.56368 -0.33896 -2.45484 1.74367 1.74413 -0.37175 -2.45643 -2.44260 1.72471 -0.35997 -0.68171 1.42652 -2.76351 -2.80702 -0.69879 1.39436 1.36995 -2.80501 -0.71185 -0.10943 1.99246 -2.19722 1.95044 -2.23086 -0.13736 -2.22857 -0.12668 1.96682 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.004573 0.000781 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.220880e-09 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 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 4 6 7 3 11 27 4 5 12 13 14 8 15 16 9 17 18 10 19 20 11 21 22 10 23 24 25 26 28 29 1.4762 1.4859 1.4868 1.4961 1.4845 1.0244 1.5496 1.5568 1.1118 1.1064 1.1219 1.5519 1.1029 1.1066 1.5471 1.1048 1.1217 1.5557 1.1219 1.1043 1.5451 1.1035 1.1054 1.5668 1.1035 1.1041 1.1042 1.1033 1.1169 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 3 3 11 2 2 2 4 4 5 1 1 1 3 3 13 3 3 3 8 8 15 1 1 1 9 9 17 1 1 1 10 10 19 5 5 5 11 11 21 6 6 6 10 10 23 7 7 7 9 9 25 2 2 2 8 8 28 1 1 1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 7 7 11 27 27 4 5 12 5 12 12 3 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 8 28 29 28 29 29 114.2924 115.6286 104.7717 110.6242 115.3748 115.6525 109.4031 104.445 111.4897 112.7696 108.6854 110.0366 113.4374 108.647 111.8333 107.5959 108.3308 106.6986 104.1462 110.7524 110.2787 113.9762 109.6213 108.0321 103.4045 110.5816 111.631 113.3349 110.1522 107.772 104.3249 111.1245 111.0523 110.1778 112.613 107.5895 102.4588 113.0698 110.6146 112.5865 109.7635 108.2676 104.3127 110.0043 111.7874 110.1796 112.6135 107.9304 104.8961 110.9007 110.9336 112.117 110.4927 107.5459 102.4325 113.5191 111.0685 109.5575 112.4094 107.8756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 11 11 11 27 27 27 3 3 3 27 27 27 2 2 2 5 5 5 12 12 12 2 2 2 4 4 4 12 12 12 3 3 3 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 9 9 9 9 9 9 9 9 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 3 3 3 3 3 3 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 3 13 14 3 13 14 9 17 18 9 17 18 10 19 20 10 19 20 4 5 12 4 5 12 8 28 29 8 28 29 1 13 14 1 13 14 1 13 14 8 15 16 8 15 16 8 15 16 11 21 22 11 21 22 11 21 22 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 2 28 29 2 28 29 2 28 29 7 25 26 7 25 26 7 25 -169.0899 -49.4841 68.0248 69.1211 -171.2731 -53.7641 -170.8965 67.4723 -52.5046 -43.3222 -164.9535 75.0697 165.9978 47.2921 -72.4337 39.244 -79.4617 160.8125 -126.7156 -5.7545 113.0388 99.6185 -139.4205 -20.6271 28.3348 -89.686 148.5514 161.8615 43.8407 -77.9219 -179.724 60.0721 -54.9286 64.5121 -55.6918 -170.6924 -57.7779 -177.9818 67.0175 -19.2085 -142.1404 98.3279 99.4883 -23.4437 -142.9753 -138.9842 98.0839 -21.4478 36.0689 157.5107 -80.8733 156.8666 -81.6915 39.9244 -81.9208 39.521 161.1369 29.7012 -88.4471 151.662 149.4624 31.3141 -88.5768 -89.7131 152.1386 32.2477 -19.4935 -140.7328 99.8221 99.8552 -21.3841 -140.8292 -140.0233 98.7374 -20.7077 -39.0557 81.7397 -158.3367 -160.8281 -40.0327 79.8909 78.4943 -160.7103 -40.7867 -6.1946 114.2417 -125.8054 111.8335 -127.7302 -7.7773 -127.6093 -7.1729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1097 AuxInfo=1/0/N:9,10,8,5,11,6,7,4,3,2,1/E:(1,2)(6,7)/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s1;s1;s5;s6;s7s9;s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.761366 0.000000 2.457374 1.470147 0.000000 1.455364 2.480194 1.520277 0.000000 2.980253 2.343438 1.521310 2.536344 0.000000 1.462553 4.904623 3.774623 2.425313 4.343659 0.000000 1.462663 4.298488 2.919591 2.425450 3.554693 2.321413 0.000000 4.433640 2.389779 2.397919 3.753173 1.521394 5.808788 4.847214 0.000000 2.334481 6.070247 4.765722 3.663651 5.156426 1.521524 2.420333 6.645938 0.000000 2.335214 5.760804 4.353898 3.663933 4.744465 2.419828 1.521660 6.120003 1.525604 0.000000 4.754440 1.466902 2.325164 3.695259 2.419211 6.051557 5.135447 1.522562 7.071072 6.578494 0.000000 2.764248 2.081585 1.097842 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.15941 0.83079 0.83856 0.74620 0.92539 1.01206 1.08558 0.06463 0.16276 0.22502 1.15941 0.83084 0.83792 0.80257 0.89370 1.04392 1.10265 0.08512 0.27808 0.28662 1.17433 0.81402 0.73427 0.55503 0.83940 0.85737 0.91503 -0.02435 0.01237 0.15933 1.17429 0.81409 0.73660 0.61485 0.84041 0.87722 0.94147 0.07658 0.13518 0.26092 1.17424 0.81418 0.72886 0.58936 0.87109 0.91334 0.90318 0.07718 0.24356 0.15825 1.17429 0.81416 0.73616 0.59587 0.81425 0.89477 0.94800 0.04502 0.11300 0.23537 1.17428 0.81417 0.73450 0.60391 0.90020 0.90495 0.85470 0.10593 0.16696 0.11946 1.17423 0.81423 0.72617 0.58803 0.87906 0.90277 0.90808 0.10906 0.14780 0.19729 1.17424 0.81421 0.72703 0.59303 0.90398 0.87162 0.90981 0.15766 0.11147 0.18965 1.17424 0.81420 0.72625 0.59896 0.87152 0.90847 0.90547 0.10659 0.18409 0.18461 1.17429 0.81420 0.73480 0.59825 0.87718 0.85132 0.92437 0.13494 0.13463 0.21321 0.52842 0.24054 0.51757 0.23620 0.52196 0.29418 0.51710 0.24530 0.51869 0.26047 0.52135 0.24834 0.52175 0.29850 0.52182 0.28798 0.52274 0.25356 0.52020 0.26088 0.52005 0.24908 0.51964 0.24818 0.51978 0.26893 0.51973 0.26878 0.51964 0.25030 0.51508 0.24550 0.52434 0.28440 0.52269 0.25249 -0.5706 -0.5877 1.6166 1.8123 -66.8097 -69.9218 -67.0089 -3.0880 1.5226 0.8383 1.1038 -2.0084 0.9046 -3.0880 1.5226 0.8383 -2.0904 -3.1740 -2.9431 -4.8316 -2.8932 3.7690 4.8228 5.3440 1.4446 4.2650 -2531.7706 -402.6607 -257.2696 -0.4851 -2.4424 1.6872 4.5408 4.3898 1.7444 -507.5331 -450.8571 -105.8926 11.4001 12.0261 7.9889 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 0 136.1097 AuxInfo=1/0/N:9,10,8,5,11,6,7,4,3,2,1/E:(1,2)(6,7)/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s1;s1;s5;s6;s7s9;s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.818966 0.000000 2.529770 1.496124 0.000000 1.476151 2.485933 1.549555 0.000000 3.118510 2.413337 1.556841 2.586930 0.000000 1.485892 4.967900 3.866154 2.488293 4.396832 0.000000 1.486807 4.486761 3.153285 2.507635 3.915463 2.354790 0.000000 4.272344 2.361983 2.452197 3.383127 1.551942 5.347210 5.274018 0.000000 2.380581 6.187679 4.901638 3.753014 5.272554 1.547081 2.475517 6.439557 0.000000 2.403168 5.959066 4.580523 3.773238 5.074387 2.459043 1.555658 6.454878 1.566826 0.000000 4.800674 1.484543 2.450904 3.593720 2.414666 5.948698 5.601623 1.545131 7.142951 6.992103 0.000000 2.763485 2.166385 1.111808 2.177410 2.201353 4.200905 2.818187 3.331138 4.983379 4.312928 3.164294 0.000000 2.108919 2.699631 2.159117 1.106399 2.765734 2.654785 3.433631 3.125080 4.095240 4.481279 3.521175 3.075738 0.000000 2.160924 2.675026 2.180219 1.121925 3.533699 2.852489 2.768570 4.186569 4.128602 4.073359 4.030122 2.543386 1.787785 0.000000 2.688136 3.302820 2.203858 2.624932 1.102916 3.799090 3.637320 2.239652 4.540373 4.523146 3.396069 2.807116 2.686263 3.720839 0.000000 3.804832 2.994111 2.200538 3.455269 1.106554 5.180743 4.271731 2.187769 5.845213 5.401692 2.830923 2.353416 3.815264 4.319972 1.787864 0.000000 2.140713 5.146403 4.172342 2.823435 4.445493 1.104802 3.329600 5.159003 2.228925 3.407864 5.930229 4.739735 2.541371 3.345321 3.739434 5.341472 0.000000 2.166773 5.127502 4.236930 2.733668 5.064248 1.121704 2.751929 5.902216 2.201682 2.963815 6.268667 4.537220 2.913744 2.642346 4.641746 5.884901 1.798701 0.000000 2.161408 4.528446 3.438075 2.715917 4.540268 2.786124 1.121934 5.773643 3.073852 2.209722 5.828632 3.014547 3.700792 2.499192 4.455722 4.927298 3.830280 2.722727 0.000000 2.146996 4.343868 2.962705 2.892378 3.574152 3.322875 1.104277 5.048562 3.372882 2.227232 5.339127 2.336517 3.888825 3.270540 3.439598 3.652594 4.181019 3.813303 1.796374 0.000000 5.165640 3.341845 3.425589 4.423672 2.229022 6.236288 6.124012 1.103546 7.220691 7.222510 2.216990 4.166357 4.155778 5.271227 2.769109 2.456640 5.986121 6.880697 6.712011 5.793993 0.000000 4.212199 2.755571 2.871201 3.304065 2.199630 5.023249 5.436564 1.105383 6.235741 6.513081 2.182740 3.916215 2.696159 4.100008 2.489091 3.089711 4.640120 5.538296 5.923088 5.428684 1.790088 0.000000 2.869079 6.604488 5.267746 4.261092 5.316600 2.186112 3.162484 6.461439 1.103462 2.205768 7.373585 5.424862 4.459925 4.851189 4.420302 5.845142 2.426285 3.074963 3.972090 3.848291 7.113162 6.235563 0.000000 3.323426 7.048333 5.841457 4.576112 6.318946 2.209189 3.299604 7.429876 1.104107 2.237045 8.075735 5.912915 4.862967 4.762024 5.606933 6.923440 2.786069 2.413510 3.629365 4.264674 8.244325 7.154621 1.785173 0.000000 3.287989 6.656391 5.355946 4.521114 6.022639 3.185301 2.205662 7.400992 2.230908 1.104199 7.801616 4.967868 5.287583 4.585857 5.559493 6.314037 4.200352 3.363015 2.368461 2.838912 8.208793 7.473581 3.000104 2.410490 0.000000 3.002586 6.409456 4.947676 4.398611 5.161242 3.253125 2.205418 6.621812 2.209673 1.103319 7.289824 4.613607 5.090556 4.874150 4.531260 5.311829 4.034176 3.950898 3.051949 2.402895 7.255280 6.775300 2.337956 2.928440 1.780764 0.000000 4.377749 1.024427 2.145099 3.073594 3.263118 5.532227 4.782605 3.299778 6.705542 6.319393 2.137772 2.370986 3.469408 2.931549 4.185574 3.637714 5.848760 5.548407 4.615917 4.586980 4.190759 3.754935 7.234560 7.510436 6.885061 6.816052 0.000000 5.479566 2.185120 3.005307 4.384992 2.832955 6.752696 6.078345 2.188693 7.826674 7.492651 1.116924 3.398638 4.488968 4.804463 3.902582 2.809476 6.822834 7.113450 6.312650 5.625803 2.448008 3.084414 8.038093 8.800227 8.277486 7.686111 2.484354 0.000000 5.562136 2.146635 3.360989 4.247739 3.394122 6.557786 6.467811 2.216777 7.866221 7.849438 1.106142 4.142833 3.964599 4.550613 4.268528 3.896075 6.430125 6.777371 6.616276 6.312540 2.726427 2.448542 8.113406 8.741144 8.643432 8.221215 2.632118 1.797090 0.000000 2.8750305 0.4972426 0.4904910 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= 144 144 144 144 144 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 4995 LenP2D= 17218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.42D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -462.317715195944 -462.387294708916 -0.069579512972 -462.569739772864 -0.182445063948 -462.570748554029 -0.001008781165 -462.573598650848 -0.002850096820 -462.573621601568 -0.000022950720 -462.573628985096 -0.000007383528 -462.573902160229 -0.000273175133 -462.573902469307 -0.000000309078 -462.573902455044 0.000000014263 -462.573902515907 -0.000000060863 -462.573902516487 -0.000000000580 -462.573902516530 -0.000000000043 -462.573902516545 -0.000000000015 -462.573902517 14 4.610441103948e+02 -2.401555969484e+03 8.147916605503e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255334. IVT= 84600 IEndB= 84600 NGot= 2818572288 MDV= 2760905143 LenX= 2760905143 LenY= 2760883386 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.24497418e-01 -2.31206705e-01 6.36030809e-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 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010489792 0.001265379 -0.002632749 -0.001091088 0.010752486 -0.008995329 -0.006524580 0.007102164 -0.006188682 0.007644350 -0.000676800 -0.007012384 -0.005821925 -0.007566749 -0.007301151 -0.005232085 -0.002549939 -0.009327277 -0.004897702 -0.013457650 -0.001168205 0.010468860 -0.011691387 -0.006302757 -0.017078891 0.002399883 -0.008944716 -0.008626461 -0.014107210 0.007043131 0.017102630 0.007079671 0.005707578 -0.008878045 -0.010173903 0.007899615 0.004339570 0.001525347 -0.003853559 -0.003423109 0.010389815 0.012469979 -0.005365685 0.004445595 -0.001294700 -0.006102799 -0.002036139 -0.000573445 0.003603389 0.004149961 -0.005046839 -0.000165049 0.011788083 0.008821292 0.002383204 0.007983797 0.012484881 0.007519145 -0.001325246 0.000765342 0.002962538 -0.005441159 0.001061458 0.003881195 -0.001611771 -0.003567846 -0.002006916 -0.000134195 -0.004526991 -0.005943416 0.003227236 0.000230555 -0.002856750 -0.002714894 0.005459610 0.000572775 -0.004939251 -0.000185436 0.000332940 0.010000160 0.006035962 0.006216400 -0.007275776 0.009714506 0.006497716 0.003592493 -0.000771844 0.017102630 0.006933360 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -462.588724268521 -462.588733794824 -0.000009526303 -462.588733797616 -0.000000002791 -462.588733808384 -0.000000010768 -462.588733809316 -0.000000000932 -462.588733809417 -0.000000000101 -462.588733809432 -0.000000000015 -462.588733809 7 4.601219194904e+02 -2.376259757363e+03 8.028331905465e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255334. IVT= 84600 IEndB= 84600 NGot= 2818572288 MDV= 2760905143 LenX= 2760905143 LenY= 2760883386 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= 10731 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 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 -13.974810 -13.965366 -9.914665 -9.908649 -9.907249 -9.906688 -9.898553 -9.887461 -9.886301 -9.884080 -9.878354 -0.836380 -0.816094 -0.701097 -0.675504 -0.651164 -0.642683 -0.581952 -0.517664 -0.513657 -0.508665 -0.483743 -0.452372 -0.428529 -0.425191 -0.410967 -0.378140 -0.369495 -0.349247 -0.345985 -0.340166 -0.323718 -0.320489 -0.305553 -0.301267 -0.294409 -0.288208 -0.287003 -0.272723 -0.269831 -0.264045 -0.156837 -0.149319 0.072767 0.080648 0.093891 0.103194 0.104162 0.111052 0.115568 0.122380 0.124710 0.134772 0.142132 0.153232 0.155645 0.160337 0.165434 0.170264 0.182597 0.188736 0.194198 0.208916 0.213598 0.218116 0.225481 0.233845 0.237101 0.251636 0.259176 0.265019 0.267107 0.270505 0.284621 0.287025 0.298658 0.306845 0.317369 0.327696 0.341640 0.348973 0.360903 0.373287 0.377476 0.394605 0.400815 0.408830 0.422283 0.438406 0.451061 0.453790 0.461033 0.474766 0.484305 0.488214 0.502487 0.529370 0.541810 0.560687 0.642410 0.656682 0.710228 0.756854 0.782125 0.816768 0.872053 0.879592 0.896015 0.915317 0.937158 0.949990 0.960693 0.981226 1.001384 1.009418 1.027751 1.041204 1.065322 1.075460 1.097879 1.106150 1.128919 1.147507 1.160590 1.178056 1.181067 1.201400 1.223787 1.246034 1.303921 1.348860 1.404991 1.514397 1.539527 1.596942 22.481372 22.517495 22.576643 22.596655 22.621555 22.633881 22.676117 22.684049 22.691328 31.528997 31.554945 22.049030 22.049206 15.959849 15.959759 15.958468 15.958390 15.957605 15.958309 15.958069 15.958010 15.957540 1.660446 1.664761 1.443488 1.528264 1.507140 1.460851 1.502214 1.423286 1.362914 1.417471 1.383272 1.064785 0.957956 1.069998 0.959428 1.140237 1.043657 1.331918 1.115727 1.126037 1.168773 1.330778 1.368488 1.481519 1.272387 1.315787 1.310362 1.259930 1.117283 1.225171 1.649244 1.673155 1.179723 1.120735 1.047908 1.142335 1.121808 1.284417 1.126533 1.330199 1.121568 1.196273 1.139817 1.232066 1.142781 1.366004 1.278416 1.290156 1.367884 1.315648 1.366242 1.289683 1.246282 1.410133 1.454330 1.213758 1.354629 1.419215 1.588767 1.344629 1.197070 1.534331 1.421330 1.265413 1.452929 1.445669 1.566167 1.371736 1.347792 1.663639 1.619250 1.306066 2.075143 1.454480 2.379539 1.716351 2.175346 2.174504 2.737868 2.648477 2.550697 2.102699 2.103459 2.191428 2.000001 1.957785 1.941659 1.971146 1.808512 2.041554 2.052352 2.309097 2.388365 2.618384 2.630036 2.881353 2.771543 3.028579 2.936554 2.869581 2.998079 3.029584 2.975285 2.857093 2.881947 2.681922 2.552636 2.777315 2.531516 2.594657 2.588502 2.613816 2.711258 2.684309 2.639126 2.781602 2.828647 2.792710 2.829095 3.032322 2.812810 2.976832 3.909270 3.513052 57.410798 57.410385 57.413266 57.410785 57.396947 57.392591 57.390484 57.372855 57.370693 80.072638 80.073257 4.601219194904D+02 PT4692S 2017-07-17T17:22:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.050415 -0.320812 -0.036800 -0.471603 -0.473249 -0.370883 -0.379058 -0.446723 -0.452703 -0.474404 -0.457209 0.231048 0.246238 0.183854 0.237596 0.220832 0.230313 0.179745 0.190205 0.223701 0.218918 0.230872 0.232187 0.211291 0.211489 0.230069 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.15944 0.83083 0.83488 0.75125 0.91760 1.08005 1.00413 0.08234 0.26173 0.16747 1.15932 0.83107 0.82714 0.75945 0.89486 1.15550 0.99877 0.10910 0.42201 0.18037 1.17442 0.81408 0.73182 0.58787 0.82146 0.84423 0.90153 0.00141 0.07805 0.17662 1.17439 0.81411 0.73791 0.60339 0.81611 0.87096 0.93162 0.04366 0.14745 0.24493 1.17430 0.81423 0.72546 0.62997 0.88821 0.88974 0.88004 0.13343 0.14387 0.16076 1.17437 0.81420 0.73457 0.61524 0.82632 0.88006 0.91217 0.07342 0.12653 0.19714 1.17436 0.81421 0.73313 0.62116 0.85998 0.91798 0.84227 0.09038 0.18973 0.11507 1.17431 0.81426 0.72717 0.61462 0.86624 0.90256 0.88618 0.13712 0.19898 0.13209 1.17431 0.81424 0.72636 0.61692 0.88914 0.88126 0.88134 0.15016 0.15146 0.15475 1.17432 0.81424 0.72587 0.61995 0.87040 0.91045 0.86924 0.12789 0.20380 0.13087 1.17438 0.81430 0.73437 0.61329 0.85379 0.90582 0.85446 0.10552 0.19952 0.13925 0.52154 0.25803 0.51502 0.25939 0.51107 0.30237 0.51096 0.23892 0.51577 0.28148 0.51757 0.25719 0.51210 0.31327 0.51216 0.30942 0.51870 0.26596 0.51457 0.26686 0.51404 0.26634 0.51592 0.25749 0.51494 0.28209 0.51548 0.27529 0.51634 0.26102 0.50745 0.24207 0.51480 0.30513 0.51716 0.26120 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 N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.089735 -0.337588 -0.131491 -0.384544 -0.440019 -0.354007 -0.358270 -0.453541 -0.439942 -0.447029 -0.394703 0.220435 0.225592 0.186554 0.250114 0.202747 0.225238 0.174625 0.178424 0.215333 0.218572 0.219618 0.226593 0.202971 0.209232 0.222633 0.250479 0.180069 0.221640 0.00000 -7.50904755e-02 -1.69486302e-01 3.55184802e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1909 -0.4308 0.9028 1.0184 -64.9871 -70.6935 -66.0084 -2.4294 0.9825 -0.7016 2.2426 -3.4639 1.2213 -2.4294 0.9825 -0.7016 4.2684 1.9832 -7.1169 -2.6710 0.5667 0.6765 6.3350 6.1318 -3.6970 1.1108 -2615.3413 -329.9287 -347.7077 -11.0328 6.3171 -5.6855 -0.2748 20.7821 7.5583 -499.4304 -487.6129 -110.2545 7.6218 0.4352 7.0205 0 -462.5887338 6.331E-9 9.106E-6 1.6673024,-2.5753023,0.9079999,-1.8062292,0.7304472,-0.5216284 C01 [X(C9H18N2)] -0.0750905 -0.1694863 0.3551848 @ 0.000000233 -0.000003872 0.000004179 0.000004807 0.000016171 0.000005729 -0.000025811 -0.000012070 -0.000010621 0.000012865 0.000009503 -0.000006510 0.000002270 -0.000005240 0.000011986 -0.000004348 0.000000880 -0.000013438 -0.000012494 0.000011339 0.000001507 -0.000004677 -0.000007642 0.000019158 0.000003229 -0.000013252 0.000001803 -0.000002931 0.000012502 -0.000006583 0.000026404 -0.000005248 -0.000013010 0.000001335 0.000012219 0.000002798 0.000000606 -0.000004728 -0.000008719 0.000000519 0.000001174 -0.000012175 -0.000001249 -0.000008297 0.000010864 -0.000002644 -0.000003597 0.000016060 0.000006331 -0.000012968 -0.000009767 0.000003021 -0.000000644 -0.000019071 0.000000755 0.000010652 -0.000004584 0.000000441 0.000011348 0.000006250 0.000002185 -0.000014517 0.000013399 0.000004322 -0.000014252 0.000002113 -0.000000388 -0.000006612 0.000000754 0.000001263 -0.000001534 -0.000006328 -0.000003873 0.000014159 -0.000002495 -0.000000520 0.000005590 0.000011323 0.000001105 0.000012051 0.000000274 -0.000009874 -0.000000141 0.000005662 -0.000002882 -0.000002974 -0.000000559 136.1097 AuxInfo=1/0/N:9,10,8,5,11,6,7,4,3,2,1/E:(1,2)(6,7)/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s1;s1;s5;s6;s7s9;s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000142825 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:9,10,8,5,11,6,7,4,3,2,1/E:(1,2)(6,7)/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s1;s1;s5;s6;s7s9;s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6727.inp" -scrdir="/scratch/" chk=000142825-Freq.chk nprocshared=8 mem=21GB #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 000142825 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 14 14 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 14.0030740 14.0030740 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 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000045 0.000015 0.014313 0.005970 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.215830e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 650.7159225337 146 336 146 43 43 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 29 29 29 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 0 136.1097 AuxInfo=1/0/N:9,10,8,5,11,6,7,4,3,2,1/E:(1,2)(6,7)/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s1;s1;s5;s6;s7s9;s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.818966 0.000000 2.529770 1.496123 0.000000 1.476152 2.485933 1.549555 0.000000 3.118509 2.413337 1.556841 2.586930 0.000000 1.485893 4.967900 3.866154 2.488293 4.396831 0.000000 1.486807 4.486761 3.153285 2.507635 3.915462 2.354790 0.000000 4.272344 2.361983 2.452197 3.383127 1.551942 5.347209 5.274017 0.000000 2.380581 6.187680 4.901639 3.753014 5.272554 1.547082 2.475517 6.439557 0.000000 2.403168 5.959065 4.580523 3.773237 5.074386 2.459043 1.555658 6.454878 1.566825 0.000000 4.800674 1.484543 2.450904 3.593720 2.414666 5.948698 5.601623 1.545132 7.142952 6.992103 0.000000 2.763485 2.166384 1.111808 2.177410 2.201353 4.200905 2.818187 3.331137 4.983380 4.312927 3.164294 0.000000 2.108919 2.699631 2.159117 1.106399 2.765734 2.654784 3.433630 3.125080 4.095240 4.481278 3.521175 3.075738 0.000000 2.160924 2.675026 2.180218 1.121924 3.533698 2.852488 2.768569 4.186569 4.128602 4.073359 4.030122 2.543386 1.787784 0.000000 2.688136 3.302820 2.203860 2.624933 1.102916 3.799090 3.637320 2.239652 4.540373 4.523146 3.396070 2.807117 2.686263 3.720839 0.000000 3.804832 2.994111 2.200539 3.455270 1.106554 5.180743 4.271731 2.187769 5.845213 5.401692 2.830923 2.353416 3.815264 4.319972 1.787864 0.000000 2.140714 5.146403 4.172343 2.823435 4.445493 1.104802 3.329600 5.159004 2.228926 3.407863 5.930229 4.739735 2.541372 3.345321 3.739434 5.341473 0.000000 2.166774 5.127502 4.236931 2.733668 5.064249 1.121705 2.751929 5.902216 2.201682 2.963814 6.268668 4.537220 2.913744 2.642346 4.641747 5.884902 1.798701 0.000000 2.161408 4.528446 3.438075 2.715917 4.540268 2.786124 1.121935 5.773643 3.073852 2.209721 5.828632 3.014548 3.700792 2.499192 4.455722 4.927299 3.830280 2.722727 0.000000 2.146996 4.343868 2.962705 2.892378 3.574152 3.322876 1.104277 5.048561 3.372882 2.227232 5.339127 2.336517 3.888825 3.270539 3.439598 3.652595 4.181019 3.813304 1.796374 0.000000 5.165640 3.341845 3.425589 4.423672 2.229023 6.236288 6.124012 1.103546 7.220691 7.222510 2.216990 4.166357 4.155778 5.271227 2.769109 2.456640 5.986121 6.880697 6.712011 5.793994 0.000000 4.212199 2.755571 2.871201 3.304065 2.199630 5.023248 5.436563 1.105382 6.235742 6.513080 2.182740 3.916215 2.696159 4.100007 2.489091 3.089711 4.640121 5.538296 5.923088 5.428683 1.790087 0.000000 2.869079 6.604487 5.267747 4.261092 5.316600 2.186112 3.162483 6.461439 1.103462 2.205768 7.373585 5.424862 4.459925 4.851188 4.420302 5.845142 2.426285 3.074963 3.972090 3.848290 7.113163 6.235563 0.000000 3.323426 7.048333 5.841457 4.576112 6.318945 2.209189 3.299603 7.429876 1.104107 2.237044 8.075735 5.912915 4.862967 4.762024 5.606933 6.923440 2.786069 2.413510 3.629364 4.264674 8.244324 7.154621 1.785173 0.000000 3.287989 6.656390 5.355946 4.521114 6.022638 3.185301 2.205662 7.400991 2.230908 1.104199 7.801615 4.967867 5.287582 4.585856 5.559493 6.314037 4.200352 3.363014 2.368461 2.838912 8.208793 7.473581 3.000103 2.410489 0.000000 3.002586 6.409455 4.947677 4.398612 5.161242 3.253126 2.205418 6.621812 2.209673 1.103320 7.289824 4.613607 5.090556 4.874150 4.531260 5.311829 4.034176 3.950899 3.051950 2.402896 7.255280 6.775300 2.337956 2.928440 1.780764 0.000000 4.377749 1.024427 2.145099 3.073594 3.263118 5.532227 4.782605 3.299778 6.705543 6.319393 2.137772 2.370986 3.469408 2.931549 4.185574 3.637715 5.848761 5.548408 4.615918 4.586980 4.190759 3.754935 7.234560 7.510436 6.885061 6.816053 0.000000 5.479566 2.185120 3.005306 4.384992 2.832955 6.752695 6.078345 2.188693 7.826674 7.492651 1.116924 3.398638 4.488968 4.804463 3.902582 2.809476 6.822834 7.113450 6.312650 5.625803 2.448008 3.084414 8.038094 8.800227 8.277485 7.686111 2.484354 0.000000 5.562136 2.146636 3.360988 4.247739 3.394122 6.557786 6.467811 2.216777 7.866221 7.849438 1.106142 4.142833 3.964599 4.550613 4.268529 3.896075 6.430125 6.777371 6.616276 6.312540 2.726428 2.448542 8.113406 8.741143 8.643431 8.221215 2.632118 1.797090 0.000000 C9H18N2 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 0 136.1097 AuxInfo=1/0/N:9,10,8,5,11,6,7,4,3,2,1/E:(1,2)(6,7)/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s1;s1;s5;s6;s7s9;s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.8750305 0.4972426 0.4904910 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= 5253 NPrTT= 25936 LenC2= 4995 LenP2D= 17218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.42D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -462.358574700037 -462.420483361160 -0.061908661123 -462.585259222926 -0.164775861766 -462.585596712680 -0.000337489754 -462.588549337024 -0.002952624344 -462.588565690744 -0.000016353720 -462.588571797469 -0.000006106725 -462.588745692511 -0.000173895042 -462.588745888291 -0.000000195780 -462.588745899757 -0.000000011466 -462.588745944990 -0.000000045233 -462.588745946091 -0.000000001101 -462.588745946146 -0.000000000055 -462.588745946165 -0.000000000019 -462.588745946 14 4.601218654376e+02 -2.376259708708e+03 8.028331747910e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255582. IVT= 84848 IEndB= 84848 NGot= 2818572288 MDV= 2760904895 LenX= 2760904895 LenY= 2760883138 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179159. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.92D-15 1.11D-09 XBig12= 9.67D+01 2.14D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.92D-15 1.11D-09 XBig12= 4.42D+00 2.49D-01. 87 vectors produced by pass 2 Test12= 4.92D-15 1.11D-09 XBig12= 7.73D-03 7.86D-03. 87 vectors produced by pass 3 Test12= 4.92D-15 1.11D-09 XBig12= 1.69D-06 1.19D-04. 36 vectors produced by pass 4 Test12= 4.92D-15 1.11D-09 XBig12= 8.85D-11 7.34D-07. 3 vectors produced by pass 5 Test12= 4.92D-15 1.11D-09 XBig12= 2.95D-15 4.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 387 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.810 0.025 96.422 1.536 -0.720 93.346 171.669 -0.812 159.600 1.554 -0.797 155.413 (Enter /mnt/data/applications/G09/g09/l716.exe) PT823.800S 2017-07-17T17:23:55.000+02:00 -13.97481 -13.96537 -9.91467 -9.90865 -9.90725 -9.90669 -9.89855 -9.88746 -9.88630 -9.88408 -9.87836 -0.83638 -0.81610 -0.70110 -0.67550 -0.65116 -0.64268 -0.58195 -0.51766 -0.51366 -0.50867 -0.48374 -0.45237 -0.42853 -0.42519 -0.41097 -0.37814 -0.36950 -0.34925 -0.34599 -0.34017 -0.32372 -0.32049 -0.30555 -0.30127 -0.29441 -0.28821 -0.28700 -0.27272 -0.26983 -0.26405 -0.15684 -0.14932 0.07277 0.08065 0.09389 0.10319 0.10416 0.11105 0.11557 0.12238 0.12471 0.13477 0.14213 0.15323 0.15564 0.16034 0.16543 0.17026 0.18260 0.18874 0.19420 0.20892 0.21360 0.21812 0.22548 0.23384 0.23710 0.25163 0.25918 0.26502 0.26711 0.27050 0.28462 0.28702 0.29866 0.30684 0.31737 0.32769 0.34164 0.34897 0.36090 0.37329 0.37748 0.39461 0.40081 0.40883 0.42228 0.43840 0.45106 0.45379 0.46103 0.47476 0.48430 0.48821 0.50249 0.52937 0.54181 0.56069 0.64241 0.65668 0.71022 0.75686 0.78212 0.81677 0.87205 0.87959 0.89601 0.91532 0.93716 0.94999 0.96069 0.98123 1.00138 1.00942 1.02775 1.04120 1.06532 1.07546 1.09788 1.10615 1.12891 1.14751 1.16059 1.17806 1.18107 1.20140 1.22379 1.24603 1.30392 1.34886 1.40499 1.51440 1.53953 1.59694 22.48137 22.51749 22.57664 22.59666 22.62155 22.63388 22.67612 22.68405 22.69133 31.52900 31.55494 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 N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.089724 -0.337589 -0.131500 -0.384536 -0.440045 -0.354018 -0.358295 -0.453505 -0.439960 -0.447002 -0.394734 0.220434 0.225592 0.186553 0.250121 0.202752 0.225243 0.174635 0.178424 0.215336 0.218568 0.219614 0.226598 0.202974 0.209228 0.222626 0.250482 0.180082 0.221647 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.089724 -0.087107 0.088934 0.027609 0.012827 0.045860 0.035465 -0.015323 -0.010388 -0.015148 0.006995 0.00000 7.46545859e-02 -3.57982134e-01 1.63671546e-01 1.29810389e+02 2.47371090e-02 9.64224198e+01 1.53649817e+00 -7.20124192e-01 9.33462113e+01 -11.9740 0.0003 0.0004 0.0005 6.1633 18.5009 25.0683 47.7067 60.7574 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6491 47.4835 60.3001 78.3294 131.1481 181.2258 251.8150 290.6086 328.9551 337.6224 436.6763 461.1388 587.1450 606.6472 634.1468 742.8097 773.0592 806.8829 849.1790 859.6589 874.5931 877.7883 899.1476 917.4321 932.9307 961.4963 966.7261 989.3478 1012.6977 1062.1141 1078.2960 1087.6550 1095.0103 1120.2465 1129.9101 1140.8665 1164.0468 1172.0041 1187.7180 1191.5032 1212.9088 1223.8872 1232.2208 1240.7863 1257.9527 1285.0745 1288.3690 1291.7962 1306.6373 1307.8663 1328.1460 1340.9890 1349.7725 1372.9290 1408.6702 1455.5089 1462.8445 1467.0531 1476.2165 1478.2309 1479.4209 1495.6248 1500.7487 2826.1559 2833.4505 2849.0061 2883.4294 2934.7300 3001.5637 3005.7144 3009.0378 3020.6831 3022.1745 3028.1011 3031.7713 3040.3904 3064.7977 3072.5271 3085.5305 3090.1396 3502.4926 1.7683 2.9192 2.4366 2.7295 3.3498 2.3883 1.8005 3.8308 2.4577 2.1993 1.7526 1.9392 1.9522 2.8493 3.1408 1.7955 1.8216 2.2085 1.5878 2.7431 1.6127 2.1681 2.6061 2.3678 2.2085 1.8537 1.5752 1.5134 2.0040 2.5162 1.5596 1.7873 1.7228 2.4552 1.9367 2.2502 1.5116 1.5872 1.3644 1.3604 1.3898 1.4968 1.5859 1.2118 1.2875 1.2574 1.3104 1.3678 1.2988 1.2614 1.4520 1.4686 1.3889 1.4600 1.3772 1.0849 1.0828 1.0869 1.0931 1.0882 1.0810 1.1031 1.0893 1.0715 1.0722 1.0699 1.0713 1.0836 1.0649 1.0718 1.0596 1.0673 1.0800 1.0882 1.0865 1.0854 1.1046 1.0993 1.1045 1.1054 1.0766 0.0006 0.0039 0.0052 0.0099 0.0339 0.0462 0.0673 0.1906 0.1567 0.1477 0.1969 0.2430 0.3965 0.6178 0.7442 0.5837 0.6414 0.8472 0.6746 1.1944 0.7268 0.9843 1.2414 1.1742 1.1325 1.0097 0.8674 0.8728 1.2109 1.6724 1.0684 1.2457 1.2171 1.8154 1.4568 1.7256 1.2068 1.2845 1.1340 1.1379 1.2046 1.3209 1.4187 1.0992 1.2004 1.2234 1.2815 1.3448 1.3064 1.2712 1.5091 1.5560 1.4909 1.6214 1.6101 1.3541 1.3651 1.3783 1.4035 1.4010 1.3940 1.4538 1.4455 5.0423 5.0716 5.1166 5.2481 5.4986 5.6528 5.7053 5.6524 5.7378 5.8117 5.8787 5.8842 5.9112 6.1130 6.1144 6.1952 6.2192 7.7812 0.1056 0.2639 0.9478 0.2716 1.4384 3.6035 0.9245 1.4557 0.5517 5.0125 23.5564 87.6736 3.7383 3.6270 0.6354 11.5319 13.8107 0.7786 3.3085 15.2716 1.0304 1.3310 6.3516 0.5246 7.6488 4.4549 1.6611 1.1671 4.3474 3.9065 10.2208 10.3638 6.8286 39.1442 18.6998 47.7402 0.9357 4.5077 1.7796 6.0870 7.8613 11.0439 20.5605 5.9600 14.7468 8.0182 3.3249 2.9792 4.1120 0.2640 10.4915 13.7784 2.1382 0.1725 12.2007 8.3341 3.0006 9.2079 10.9981 11.0653 0.9142 2.6409 0.9866 68.8847 28.7650 234.6720 142.3214 54.1989 37.2765 22.2154 20.6709 70.5122 60.1154 20.3998 100.7173 17.4258 2.3094 19.4778 55.2539 78.4403 0.0185 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.02 0.00 0.00 -0.02 0.03 0.00 0.01 0.02 0.00 -0.04 0.00 0.01 0.05 -0.03 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.03 -0.05 -0.07 0.09 0.11 0.07 -0.08 -0.13 0.00 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